data_19287 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19287 _Entry.Title ; Solution structure of a chymotrypsin inhibitor from the Taiwan cobra ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-05 _Entry.Accession_date 2013-06-05 _Entry.Last_release_date 2013-10-14 _Entry.Original_release_date 2013-10-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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.Entry_ID 1 Yi-Jan Lin . . . 19287 2 Teppei Ikeya . . . 19287 3 Ting-Hsiu Liu . . . 19287 4 Long-Sen Chang . . . 19287 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19287 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'chymotrypsin inhibitor' . 19287 NACI . 19287 'Naja naja atra' . 19287 NMR . 19287 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19287 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 184 19287 '15N chemical shifts' 58 19287 '1H chemical shifts' 332 19287 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 . . 2013-10-14 2013-06-05 original author . 19287 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19287 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23896616 _Citation.Full_citation . _Citation.Title ''NMR solution structure of a Chymotrypsin inhibitor from the Taiwan cobra Naja naja atra' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Molecules _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 8 _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 . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8906 _Citation.Page_last 8918 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Yi-Jan Lin . . . 19287 1 2 Teppei Ikeya . . . 19287 1 3 Ting-Hsiu Liu . . . 19287 1 4 Long-Sen Chang . . . 19287 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19287 _Assembly.ID 1 _Assembly.Name NACI _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 6390 _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 NACI 1 $NACI A . yes native no no . . . 19287 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_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_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 . . . . . . . . . . 19287 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . 19287 1 3 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . 19287 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'chymotrypsin inhibitor' 19287 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NACI _Entity.Sf_category entity _Entity.Sf_framecode NACI _Entity.Entry_ID 19287 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NACI _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RPRFCELAPSAGSCFAFVPS YYYNQYSNTCHSFTYSGCGG NANRFRTIDECNRTCVG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6397.088 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q5ZPJ7 . "Protease inhibitor NACI" . . . . . . . . . . . . . . 19287 1 2 no PDB 2M99 . "Solution Structure Of A Chymotrypsin Inhibitor From The Taiwan Cobra" . . . . . 100.00 57 100.00 100.00 2.39e-32 . . . . 19287 1 3 no EMBL CAE51866 . "chymotrypsin inhibitor [Naja atra]" . . . . . 100.00 81 100.00 100.00 2.47e-33 . . . . 19287 1 4 no EMBL CAE51867 . "chymotrypsin inhibitor precursor [Naja atra]" . . . . . 100.00 81 100.00 100.00 2.47e-33 . . . . 19287 1 5 no SP Q5ZPJ7 . "RecName: Full=Kunitz-type serine protease inhibitor NACI; AltName: Full=Naja atra chymotrypsin inhibitor; Short=ACI; Short=NA-C" . . . . . 100.00 81 100.00 100.00 2.47e-33 . . . . 19287 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 . 19287 1 2 . PRO . 19287 1 3 . ARG . 19287 1 4 . PHE . 19287 1 5 . CYS . 19287 1 6 . GLU . 19287 1 7 . LEU . 19287 1 8 . ALA . 19287 1 9 . PRO . 19287 1 10 . SER . 19287 1 11 . ALA . 19287 1 12 . GLY . 19287 1 13 . SER . 19287 1 14 . CYS . 19287 1 15 . PHE . 19287 1 16 . ALA . 19287 1 17 . PHE . 19287 1 18 . VAL . 19287 1 19 . PRO . 19287 1 20 . SER . 19287 1 21 . TYR . 19287 1 22 . TYR . 19287 1 23 . TYR . 19287 1 24 . ASN . 19287 1 25 . GLN . 19287 1 26 . TYR . 19287 1 27 . SER . 19287 1 28 . ASN . 19287 1 29 . THR . 19287 1 30 . CYS . 19287 1 31 . HIS . 19287 1 32 . SER . 19287 1 33 . PHE . 19287 1 34 . THR . 19287 1 35 . TYR . 19287 1 36 . SER . 19287 1 37 . GLY . 19287 1 38 . CYS . 19287 1 39 . GLY . 19287 1 40 . GLY . 19287 1 41 . ASN . 19287 1 42 . ALA . 19287 1 43 . ASN . 19287 1 44 . ARG . 19287 1 45 . PHE . 19287 1 46 . ARG . 19287 1 47 . THR . 19287 1 48 . ILE . 19287 1 49 . ASP . 19287 1 50 . GLU . 19287 1 51 . CYS . 19287 1 52 . ASN . 19287 1 53 . ARG . 19287 1 54 . THR . 19287 1 55 . CYS . 19287 1 56 . VAL . 19287 1 57 . GLY . 19287 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 19287 1 . PRO 2 2 19287 1 . ARG 3 3 19287 1 . PHE 4 4 19287 1 . CYS 5 5 19287 1 . GLU 6 6 19287 1 . LEU 7 7 19287 1 . ALA 8 8 19287 1 . PRO 9 9 19287 1 . SER 10 10 19287 1 . ALA 11 11 19287 1 . GLY 12 12 19287 1 . SER 13 13 19287 1 . CYS 14 14 19287 1 . PHE 15 15 19287 1 . ALA 16 16 19287 1 . PHE 17 17 19287 1 . VAL 18 18 19287 1 . PRO 19 19 19287 1 . SER 20 20 19287 1 . TYR 21 21 19287 1 . TYR 22 22 19287 1 . TYR 23 23 19287 1 . ASN 24 24 19287 1 . GLN 25 25 19287 1 . TYR 26 26 19287 1 . SER 27 27 19287 1 . ASN 28 28 19287 1 . THR 29 29 19287 1 . CYS 30 30 19287 1 . HIS 31 31 19287 1 . SER 32 32 19287 1 . PHE 33 33 19287 1 . THR 34 34 19287 1 . TYR 35 35 19287 1 . SER 36 36 19287 1 . GLY 37 37 19287 1 . CYS 38 38 19287 1 . GLY 39 39 19287 1 . GLY 40 40 19287 1 . ASN 41 41 19287 1 . ALA 42 42 19287 1 . ASN 43 43 19287 1 . ARG 44 44 19287 1 . PHE 45 45 19287 1 . ARG 46 46 19287 1 . THR 47 47 19287 1 . ILE 48 48 19287 1 . ASP 49 49 19287 1 . GLU 50 50 19287 1 . CYS 51 51 19287 1 . ASN 52 52 19287 1 . ARG 53 53 19287 1 . THR 54 54 19287 1 . CYS 55 55 19287 1 . VAL 56 56 19287 1 . GLY 57 57 19287 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 19287 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NACI . 8656 organism . 'Naja atra' 'Taiwan cobra' . . Eukaryota Metazoa Naja atra . . . . . . . . . . . . . . . . . . . . . 19287 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 19287 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NACI . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-29a(+) . . . . . . 19287 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NACI _Sample.Sf_category sample _Sample.Sf_framecode sample_NACI _Sample.Entry_ID 19287 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 NACI '[U-13C; U-15N]' . . 1 $NACI . . 1.5 . . mM . . . . 19287 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 19287 _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 'ionic strength' 0.05 . M 19287 1 pH 3.0 . pH 19287 1 pressure 1 . atm 19287 1 temperature 295 . K 19287 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19287 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19287 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19287 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19287 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19287 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19287 2 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19287 _Software.ID 3 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19287 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19287 3 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 19287 _Software.ID 4 _Software.Name OPAL _Software.Version 1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Luginbuhl, Guntert, Billeter and Wuthrich' . . 19287 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19287 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_VNMRS_600MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode VNMRS_600MHz _NMR_spectrometer.Entry_ID 19287 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19287 _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 VNMRS_600MHz Varian VNMRS . 600 . . . 19287 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 19287 _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 '3D HNCACB' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 4 '3D HCACO' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 9 '2D CB(CGCD)HD' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 10 '2D CB(CGCDCE)HE' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 12 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_NACI isotropic . . 1 $sample_conditions_1 . . . 1 $VNMRS_600MHz . . . . . . . . . . . . . . . . 19287 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19287 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19287 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19287 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19287 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19287 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 HNCACB' . . . 19287 1 2 '3D CBCA(CO)NH' . . . 19287 1 3 '3D HN(CA)CO' . . . 19287 1 4 '3D HCACO' . . . 19287 1 5 '3D HBHA(CO)NH' . . . 19287 1 6 '2D 1H-15N HSQC' . . . 19287 1 7 '3D C(CO)NH' . . . 19287 1 8 '3D HCCH-TOCSY' . . . 19287 1 9 '2D CB(CGCD)HD' . . . 19287 1 10 '2D CB(CGCDCE)HE' . . . 19287 1 11 '3D 1H-15N NOESY' . . . 19287 1 12 '2D 1H-1H NOESY' . . . 19287 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.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 H H 1 7.660 0.020 . 1 . . . A 1 ARG H1 . 19287 1 2 . 1 1 1 1 ARG HA H 1 4.339 0.020 . 1 . . . A 1 ARG HA . 19287 1 3 . 1 1 1 1 ARG HB2 H 1 1.503 0.020 . 2 . . . A 1 ARG HB2 . 19287 1 4 . 1 1 1 1 ARG HB3 H 1 1.503 0.020 . 2 . . . A 1 ARG HB3 . 19287 1 5 . 1 1 1 1 ARG HG2 H 1 1.256 0.020 . 2 . . . A 1 ARG HG2 . 19287 1 6 . 1 1 1 1 ARG HG3 H 1 1.256 0.020 . 2 . . . A 1 ARG HG3 . 19287 1 7 . 1 1 1 1 ARG HD2 H 1 2.685 0.020 . 2 . . . A 1 ARG HD2 . 19287 1 8 . 1 1 1 1 ARG HD3 H 1 2.851 0.020 . 2 . . . A 1 ARG HD3 . 19287 1 9 . 1 1 1 1 ARG HE H 1 6.854 0.020 . 1 . . . A 1 ARG HE . 19287 1 10 . 1 1 1 1 ARG C C 13 173.710 0.400 . 1 . . . A 1 ARG C . 19287 1 11 . 1 1 1 1 ARG CA C 13 53.770 0.400 . 1 . . . A 1 ARG CA . 19287 1 12 . 1 1 1 1 ARG CB C 13 29.970 0.400 . 1 . . . A 1 ARG CB . 19287 1 13 . 1 1 1 1 ARG N N 15 121.160 0.400 . 1 . . . A 1 ARG N . 19287 1 14 . 1 1 1 1 ARG NE N 15 83.700 0.400 . 1 . . . A 1 ARG NE . 19287 1 15 . 1 1 2 2 PRO HA H 1 4.017 0.020 . 1 . . . A 2 PRO HA . 19287 1 16 . 1 1 2 2 PRO HB2 H 1 0.625 0.020 . 2 . . . A 2 PRO HB2 . 19287 1 17 . 1 1 2 2 PRO HB3 H 1 1.700 0.020 . 2 . . . A 2 PRO HB3 . 19287 1 18 . 1 1 2 2 PRO HG2 H 1 1.450 0.020 . 2 . . . A 2 PRO HG2 . 19287 1 19 . 1 1 2 2 PRO HG3 H 1 1.646 0.020 . 2 . . . A 2 PRO HG3 . 19287 1 20 . 1 1 2 2 PRO HD2 H 1 3.355 0.020 . 2 . . . A 2 PRO HD2 . 19287 1 21 . 1 1 2 2 PRO HD3 H 1 3.673 0.020 . 2 . . . A 2 PRO HD3 . 19287 1 22 . 1 1 2 2 PRO C C 13 177.920 0.400 . 1 . . . A 2 PRO C . 19287 1 23 . 1 1 2 2 PRO CA C 13 62.800 0.400 . 1 . . . A 2 PRO CA . 19287 1 24 . 1 1 2 2 PRO CB C 13 32.050 0.400 . 1 . . . A 2 PRO CB . 19287 1 25 . 1 1 2 2 PRO CG C 13 27.630 0.400 . 1 . . . A 2 PRO CG . 19287 1 26 . 1 1 2 2 PRO CD C 13 50.710 0.400 . 1 . . . A 2 PRO CD . 19287 1 27 . 1 1 3 3 ARG H H 1 8.550 0.020 . 1 . . . A 3 ARG H . 19287 1 28 . 1 1 3 3 ARG HA H 1 3.786 0.020 . 1 . . . A 3 ARG HA . 19287 1 29 . 1 1 3 3 ARG HB2 H 1 1.688 0.020 . 2 . . . A 3 ARG HB2 . 19287 1 30 . 1 1 3 3 ARG HB3 H 1 1.688 0.020 . 2 . . . A 3 ARG HB3 . 19287 1 31 . 1 1 3 3 ARG HG2 H 1 1.558 0.020 . 2 . . . A 3 ARG HG2 . 19287 1 32 . 1 1 3 3 ARG HG3 H 1 1.558 0.020 . 2 . . . A 3 ARG HG3 . 19287 1 33 . 1 1 3 3 ARG HD2 H 1 3.056 0.020 . 2 . . . A 3 ARG HD2 . 19287 1 34 . 1 1 3 3 ARG HD3 H 1 3.056 0.020 . 2 . . . A 3 ARG HD3 . 19287 1 35 . 1 1 3 3 ARG HE H 1 7.051 0.020 . 1 . . . A 3 ARG HE . 19287 1 36 . 1 1 3 3 ARG C C 13 178.950 0.400 . 1 . . . A 3 ARG C . 19287 1 37 . 1 1 3 3 ARG CA C 13 58.410 0.400 . 1 . . . A 3 ARG CA . 19287 1 38 . 1 1 3 3 ARG CB C 13 29.220 0.400 . 1 . . . A 3 ARG CB . 19287 1 39 . 1 1 3 3 ARG CG C 13 27.100 0.400 . 1 . . . A 3 ARG CG . 19287 1 40 . 1 1 3 3 ARG CD C 13 42.760 0.400 . 1 . . . A 3 ARG CD . 19287 1 41 . 1 1 3 3 ARG N N 15 122.340 0.400 . 1 . . . A 3 ARG N . 19287 1 42 . 1 1 3 3 ARG NE N 15 84.000 0.400 . 1 . . . A 3 ARG NE . 19287 1 43 . 1 1 4 4 PHE H H 1 7.150 0.020 . 1 . . . A 4 PHE H . 19287 1 44 . 1 1 4 4 PHE HA H 1 4.300 0.020 . 1 . . . A 4 PHE HA . 19287 1 45 . 1 1 4 4 PHE HB2 H 1 2.900 0.020 . 2 . . . A 4 PHE HB2 . 19287 1 46 . 1 1 4 4 PHE HB3 H 1 3.050 0.020 . 2 . . . A 4 PHE HB3 . 19287 1 47 . 1 1 4 4 PHE HD1 H 1 6.840 0.020 . 1 . . . A 4 PHE HD1 . 19287 1 48 . 1 1 4 4 PHE HD2 H 1 6.840 0.020 . 1 . . . A 4 PHE HD2 . 19287 1 49 . 1 1 4 4 PHE HE1 H 1 7.216 0.020 . 1 . . . A 4 PHE HE1 . 19287 1 50 . 1 1 4 4 PHE HE2 H 1 7.216 0.020 . 1 . . . A 4 PHE HE2 . 19287 1 51 . 1 1 4 4 PHE HZ H 1 7.198 0.020 . 1 . . . A 4 PHE HZ . 19287 1 52 . 1 1 4 4 PHE C C 13 176.070 0.400 . 1 . . . A 4 PHE C . 19287 1 53 . 1 1 4 4 PHE CA C 13 58.220 0.400 . 1 . . . A 4 PHE CA . 19287 1 54 . 1 1 4 4 PHE CB C 13 37.310 0.400 . 1 . . . A 4 PHE CB . 19287 1 55 . 1 1 4 4 PHE N N 15 113.010 0.400 . 1 . . . A 4 PHE N . 19287 1 56 . 1 1 5 5 CYS H H 1 7.090 0.020 . 1 . . . A 5 CYS H . 19287 1 57 . 1 1 5 5 CYS HA H 1 4.130 0.020 . 1 . . . A 5 CYS HA . 19287 1 58 . 1 1 5 5 CYS HB2 H 1 2.510 0.020 . 2 . . . A 5 CYS HB2 . 19287 1 59 . 1 1 5 5 CYS HB3 H 1 2.720 0.020 . 2 . . . A 5 CYS HB3 . 19287 1 60 . 1 1 5 5 CYS C C 13 173.450 0.400 . 1 . . . A 5 CYS C . 19287 1 61 . 1 1 5 5 CYS CA C 13 57.960 0.400 . 1 . . . A 5 CYS CA . 19287 1 62 . 1 1 5 5 CYS CB C 13 39.210 0.400 . 1 . . . A 5 CYS CB . 19287 1 63 . 1 1 5 5 CYS N N 15 118.600 0.400 . 1 . . . A 5 CYS N . 19287 1 64 . 1 1 6 6 GLU H H 1 7.300 0.020 . 1 . . . A 6 GLU H . 19287 1 65 . 1 1 6 6 GLU HA H 1 4.182 0.020 . 1 . . . A 6 GLU HA . 19287 1 66 . 1 1 6 6 GLU HB2 H 1 1.840 0.020 . 2 . . . A 6 GLU HB2 . 19287 1 67 . 1 1 6 6 GLU HB3 H 1 2.220 0.020 . 2 . . . A 6 GLU HB3 . 19287 1 68 . 1 1 6 6 GLU HG2 H 1 2.199 0.020 . 2 . . . A 6 GLU HG2 . 19287 1 69 . 1 1 6 6 GLU HG3 H 1 2.199 0.020 . 2 . . . A 6 GLU HG3 . 19287 1 70 . 1 1 6 6 GLU C C 13 176.310 0.400 . 1 . . . A 6 GLU C . 19287 1 71 . 1 1 6 6 GLU CA C 13 55.510 0.400 . 1 . . . A 6 GLU CA . 19287 1 72 . 1 1 6 6 GLU CB C 13 28.160 0.400 . 1 . . . A 6 GLU CB . 19287 1 73 . 1 1 6 6 GLU CG C 13 33.830 0.400 . 1 . . . A 6 GLU CG . 19287 1 74 . 1 1 6 6 GLU N N 15 110.710 0.400 . 1 . . . A 6 GLU N . 19287 1 75 . 1 1 7 7 LEU H H 1 7.210 0.020 . 1 . . . A 7 LEU H . 19287 1 76 . 1 1 7 7 LEU HA H 1 4.160 0.020 . 1 . . . A 7 LEU HA . 19287 1 77 . 1 1 7 7 LEU HB2 H 1 1.370 0.020 . 2 . . . A 7 LEU HB2 . 19287 1 78 . 1 1 7 7 LEU HB3 H 1 1.760 0.020 . 2 . . . A 7 LEU HB3 . 19287 1 79 . 1 1 7 7 LEU HG H 1 1.691 0.020 . 1 . . . A 7 LEU HG . 19287 1 80 . 1 1 7 7 LEU HD11 H 1 0.769 0.020 . 2 . . . A 7 LEU HD11 . 19287 1 81 . 1 1 7 7 LEU HD12 H 1 0.769 0.020 . 2 . . . A 7 LEU HD12 . 19287 1 82 . 1 1 7 7 LEU HD13 H 1 0.769 0.020 . 2 . . . A 7 LEU HD13 . 19287 1 83 . 1 1 7 7 LEU HD21 H 1 0.878 0.020 . 2 . . . A 7 LEU HD21 . 19287 1 84 . 1 1 7 7 LEU HD22 H 1 0.878 0.020 . 2 . . . A 7 LEU HD22 . 19287 1 85 . 1 1 7 7 LEU HD23 H 1 0.878 0.020 . 2 . . . A 7 LEU HD23 . 19287 1 86 . 1 1 7 7 LEU C C 13 176.630 0.400 . 1 . . . A 7 LEU C . 19287 1 87 . 1 1 7 7 LEU CA C 13 54.510 0.400 . 1 . . . A 7 LEU CA . 19287 1 88 . 1 1 7 7 LEU CB C 13 42.330 0.400 . 1 . . . A 7 LEU CB . 19287 1 89 . 1 1 7 7 LEU CG C 13 26.830 0.400 . 1 . . . A 7 LEU CG . 19287 1 90 . 1 1 7 7 LEU CD1 C 13 21.950 0.400 . 1 . . . A 7 LEU CD1 . 19287 1 91 . 1 1 7 7 LEU CD2 C 13 26.170 0.400 . 1 . . . A 7 LEU CD2 . 19287 1 92 . 1 1 7 7 LEU N N 15 119.090 0.400 . 1 . . . A 7 LEU N . 19287 1 93 . 1 1 8 8 ALA H H 1 8.280 0.020 . 1 . . . A 8 ALA H . 19287 1 94 . 1 1 8 8 ALA HA H 1 4.250 0.020 . 1 . . . A 8 ALA HA . 19287 1 95 . 1 1 8 8 ALA HB1 H 1 1.182 0.020 . 1 . . . A 8 ALA HB1 . 19287 1 96 . 1 1 8 8 ALA HB2 H 1 1.182 0.020 . 1 . . . A 8 ALA HB2 . 19287 1 97 . 1 1 8 8 ALA HB3 H 1 1.182 0.020 . 1 . . . A 8 ALA HB3 . 19287 1 98 . 1 1 8 8 ALA C C 13 174.710 0.400 . 1 . . . A 8 ALA C . 19287 1 99 . 1 1 8 8 ALA CA C 13 50.210 0.400 . 1 . . . A 8 ALA CA . 19287 1 100 . 1 1 8 8 ALA CB C 13 16.930 0.400 . 1 . . . A 8 ALA CB . 19287 1 101 . 1 1 8 8 ALA N N 15 124.490 0.400 . 1 . . . A 8 ALA N . 19287 1 102 . 1 1 9 9 PRO HA H 1 4.180 0.020 . 1 . . . A 9 PRO HA . 19287 1 103 . 1 1 9 9 PRO HB2 H 1 0.240 0.020 . 2 . . . A 9 PRO HB2 . 19287 1 104 . 1 1 9 9 PRO HB3 H 1 0.340 0.020 . 2 . . . A 9 PRO HB3 . 19287 1 105 . 1 1 9 9 PRO HG2 H 1 0.115 0.020 . 2 . . . A 9 PRO HG2 . 19287 1 106 . 1 1 9 9 PRO HG3 H 1 1.138 0.020 . 2 . . . A 9 PRO HG3 . 19287 1 107 . 1 1 9 9 PRO HD2 H 1 2.954 0.020 . 2 . . . A 9 PRO HD2 . 19287 1 108 . 1 1 9 9 PRO HD3 H 1 3.297 0.020 . 2 . . . A 9 PRO HD3 . 19287 1 109 . 1 1 9 9 PRO C C 13 176.700 0.400 . 1 . . . A 9 PRO C . 19287 1 110 . 1 1 9 9 PRO CA C 13 61.490 0.400 . 1 . . . A 9 PRO CA . 19287 1 111 . 1 1 9 9 PRO CB C 13 30.360 0.400 . 1 . . . A 9 PRO CB . 19287 1 112 . 1 1 9 9 PRO CG C 13 26.240 0.400 . 1 . . . A 9 PRO CG . 19287 1 113 . 1 1 9 9 PRO CD C 13 49.370 0.400 . 1 . . . A 9 PRO CD . 19287 1 114 . 1 1 10 10 SER H H 1 7.450 0.020 . 1 . . . A 10 SER H . 19287 1 115 . 1 1 10 10 SER HA H 1 4.630 0.020 . 1 . . . A 10 SER HA . 19287 1 116 . 1 1 10 10 SER HB2 H 1 3.310 0.020 . 2 . . . A 10 SER HB2 . 19287 1 117 . 1 1 10 10 SER HB3 H 1 3.470 0.020 . 2 . . . A 10 SER HB3 . 19287 1 118 . 1 1 10 10 SER C C 13 174.190 0.400 . 1 . . . A 10 SER C . 19287 1 119 . 1 1 10 10 SER CA C 13 55.360 0.400 . 1 . . . A 10 SER CA . 19287 1 120 . 1 1 10 10 SER CB C 13 64.550 0.400 . 1 . . . A 10 SER CB . 19287 1 121 . 1 1 10 10 SER N N 15 112.100 0.400 . 1 . . . A 10 SER N . 19287 1 122 . 1 1 11 11 ALA H H 1 9.210 0.020 . 1 . . . A 11 ALA H . 19287 1 123 . 1 1 11 11 ALA HA H 1 4.496 0.020 . 1 . . . A 11 ALA HA . 19287 1 124 . 1 1 11 11 ALA HB1 H 1 1.571 0.020 . 1 . . . A 11 ALA HB1 . 19287 1 125 . 1 1 11 11 ALA HB2 H 1 1.571 0.020 . 1 . . . A 11 ALA HB2 . 19287 1 126 . 1 1 11 11 ALA HB3 H 1 1.571 0.020 . 1 . . . A 11 ALA HB3 . 19287 1 127 . 1 1 11 11 ALA C C 13 178.510 0.400 . 1 . . . A 11 ALA C . 19287 1 128 . 1 1 11 11 ALA CA C 13 54.810 0.400 . 1 . . . A 11 ALA CA . 19287 1 129 . 1 1 11 11 ALA CB C 13 19.910 0.400 . 1 . . . A 11 ALA CB . 19287 1 130 . 1 1 11 11 ALA N N 15 129.980 0.400 . 1 . . . A 11 ALA N . 19287 1 131 . 1 1 12 12 GLY H H 1 8.190 0.020 . 1 . . . A 12 GLY H . 19287 1 132 . 1 1 12 12 GLY HA2 H 1 3.660 0.020 . 2 . . . A 12 GLY HA2 . 19287 1 133 . 1 1 12 12 GLY HA3 H 1 3.660 0.020 . 2 . . . A 12 GLY HA3 . 19287 1 134 . 1 1 12 12 GLY C C 13 174.850 0.400 . 1 . . . A 12 GLY C . 19287 1 135 . 1 1 12 12 GLY CA C 13 44.450 0.400 . 1 . . . A 12 GLY CA . 19287 1 136 . 1 1 12 12 GLY N N 15 104.410 0.400 . 1 . . . A 12 GLY N . 19287 1 137 . 1 1 14 14 CYS HA H 1 4.250 0.020 . 1 . . . A 14 CYS HA . 19287 1 138 . 1 1 14 14 CYS HB2 H 1 3.800 0.020 . 2 . . . A 14 CYS HB2 . 19287 1 139 . 1 1 14 14 CYS HB3 H 1 3.800 0.020 . 2 . . . A 14 CYS HB3 . 19287 1 140 . 1 1 14 14 CYS C C 13 172.410 0.400 . 1 . . . A 14 CYS C . 19287 1 141 . 1 1 14 14 CYS CA C 13 59.750 0.400 . 1 . . . A 14 CYS CA . 19287 1 142 . 1 1 14 14 CYS CB C 13 39.130 0.400 . 1 . . . A 14 CYS CB . 19287 1 143 . 1 1 15 15 PHE H H 1 7.960 0.020 . 1 . . . A 15 PHE H . 19287 1 144 . 1 1 15 15 PHE HA H 1 4.380 0.020 . 1 . . . A 15 PHE HA . 19287 1 145 . 1 1 15 15 PHE HB2 H 1 2.400 0.020 . 2 . . . A 15 PHE HB2 . 19287 1 146 . 1 1 15 15 PHE HB3 H 1 3.250 0.020 . 2 . . . A 15 PHE HB3 . 19287 1 147 . 1 1 15 15 PHE HD1 H 1 7.000 0.020 . 1 . . . A 15 PHE HD1 . 19287 1 148 . 1 1 15 15 PHE HD2 H 1 7.000 0.020 . 1 . . . A 15 PHE HD2 . 19287 1 149 . 1 1 15 15 PHE HE1 H 1 7.128 0.020 . 1 . . . A 15 PHE HE1 . 19287 1 150 . 1 1 15 15 PHE HE2 H 1 7.128 0.020 . 1 . . . A 15 PHE HE2 . 19287 1 151 . 1 1 15 15 PHE HZ H 1 7.070 0.020 . 1 . . . A 15 PHE HZ . 19287 1 152 . 1 1 15 15 PHE C C 13 174.300 0.400 . 1 . . . A 15 PHE C . 19287 1 153 . 1 1 15 15 PHE CA C 13 56.830 0.400 . 1 . . . A 15 PHE CA . 19287 1 154 . 1 1 15 15 PHE CB C 13 39.440 0.400 . 1 . . . A 15 PHE CB . 19287 1 155 . 1 1 15 15 PHE N N 15 116.000 0.400 . 1 . . . A 15 PHE N . 19287 1 156 . 1 1 16 16 ALA H H 1 7.800 0.020 . 1 . . . A 16 ALA H . 19287 1 157 . 1 1 16 16 ALA HA H 1 4.320 0.020 . 1 . . . A 16 ALA HA . 19287 1 158 . 1 1 16 16 ALA HB1 H 1 1.000 0.020 . 1 . . . A 16 ALA HB1 . 19287 1 159 . 1 1 16 16 ALA HB2 H 1 1.000 0.020 . 1 . . . A 16 ALA HB2 . 19287 1 160 . 1 1 16 16 ALA HB3 H 1 1.000 0.020 . 1 . . . A 16 ALA HB3 . 19287 1 161 . 1 1 16 16 ALA C C 13 174.300 0.400 . 1 . . . A 16 ALA C . 19287 1 162 . 1 1 16 16 ALA CA C 13 50.130 0.400 . 1 . . . A 16 ALA CA . 19287 1 163 . 1 1 16 16 ALA CB C 13 19.180 0.400 . 1 . . . A 16 ALA CB . 19287 1 164 . 1 1 16 16 ALA N N 15 125.630 0.400 . 1 . . . A 16 ALA N . 19287 1 165 . 1 1 17 17 PHE H H 1 7.330 0.020 . 1 . . . A 17 PHE H . 19287 1 166 . 1 1 17 17 PHE HA H 1 4.390 0.020 . 1 . . . A 17 PHE HA . 19287 1 167 . 1 1 17 17 PHE HB2 H 1 2.634 0.020 . 2 . . . A 17 PHE HB2 . 19287 1 168 . 1 1 17 17 PHE HB3 H 1 2.704 0.020 . 2 . . . A 17 PHE HB3 . 19287 1 169 . 1 1 17 17 PHE HD1 H 1 6.952 0.020 . 1 . . . A 17 PHE HD1 . 19287 1 170 . 1 1 17 17 PHE HD2 H 1 6.952 0.020 . 1 . . . A 17 PHE HD2 . 19287 1 171 . 1 1 17 17 PHE HE1 H 1 7.142 0.020 . 1 . . . A 17 PHE HE1 . 19287 1 172 . 1 1 17 17 PHE HE2 H 1 7.142 0.020 . 1 . . . A 17 PHE HE2 . 19287 1 173 . 1 1 17 17 PHE HZ H 1 7.060 0.020 . 1 . . . A 17 PHE HZ . 19287 1 174 . 1 1 17 17 PHE C C 13 175.310 0.400 . 1 . . . A 17 PHE C . 19287 1 175 . 1 1 17 17 PHE CA C 13 57.160 0.400 . 1 . . . A 17 PHE CA . 19287 1 176 . 1 1 17 17 PHE CB C 13 39.380 0.400 . 1 . . . A 17 PHE CB . 19287 1 177 . 1 1 17 17 PHE N N 15 116.330 0.400 . 1 . . . A 17 PHE N . 19287 1 178 . 1 1 18 18 VAL H H 1 8.680 0.020 . 1 . . . A 18 VAL H . 19287 1 179 . 1 1 18 18 VAL HA H 1 4.475 0.020 . 1 . . . A 18 VAL HA . 19287 1 180 . 1 1 18 18 VAL HB H 1 1.951 0.020 . 1 . . . A 18 VAL HB . 19287 1 181 . 1 1 18 18 VAL HG11 H 1 0.658 0.020 . 2 . . . A 18 VAL HG11 . 19287 1 182 . 1 1 18 18 VAL HG12 H 1 0.658 0.020 . 2 . . . A 18 VAL HG12 . 19287 1 183 . 1 1 18 18 VAL HG13 H 1 0.658 0.020 . 2 . . . A 18 VAL HG13 . 19287 1 184 . 1 1 18 18 VAL HG21 H 1 0.751 0.020 . 2 . . . A 18 VAL HG21 . 19287 1 185 . 1 1 18 18 VAL HG22 H 1 0.751 0.020 . 2 . . . A 18 VAL HG22 . 19287 1 186 . 1 1 18 18 VAL HG23 H 1 0.751 0.020 . 2 . . . A 18 VAL HG23 . 19287 1 187 . 1 1 18 18 VAL C C 13 173.590 0.400 . 1 . . . A 18 VAL C . 19287 1 188 . 1 1 18 18 VAL CA C 13 58.900 0.400 . 1 . . . A 18 VAL CA . 19287 1 189 . 1 1 18 18 VAL CB C 13 33.900 0.400 . 1 . . . A 18 VAL CB . 19287 1 190 . 1 1 18 18 VAL N N 15 122.890 0.400 . 1 . . . A 18 VAL N . 19287 1 191 . 1 1 19 19 PRO HA H 1 4.275 0.020 . 1 . . . A 19 PRO HA . 19287 1 192 . 1 1 19 19 PRO HB2 H 1 1.816 0.020 . 2 . . . A 19 PRO HB2 . 19287 1 193 . 1 1 19 19 PRO HB3 H 1 2.118 0.020 . 2 . . . A 19 PRO HB3 . 19287 1 194 . 1 1 19 19 PRO HG2 H 1 2.007 0.020 . 2 . . . A 19 PRO HG2 . 19287 1 195 . 1 1 19 19 PRO HG3 H 1 2.025 0.020 . 2 . . . A 19 PRO HG3 . 19287 1 196 . 1 1 19 19 PRO HD2 H 1 3.570 0.020 . 2 . . . A 19 PRO HD2 . 19287 1 197 . 1 1 19 19 PRO HD3 H 1 3.595 0.020 . 2 . . . A 19 PRO HD3 . 19287 1 198 . 1 1 19 19 PRO C C 13 176.940 0.400 . 1 . . . A 19 PRO C . 19287 1 199 . 1 1 19 19 PRO CA C 13 64.060 0.400 . 1 . . . A 19 PRO CA . 19287 1 200 . 1 1 19 19 PRO CB C 13 31.710 0.400 . 1 . . . A 19 PRO CB . 19287 1 201 . 1 1 19 19 PRO CG C 13 27.370 0.400 . 1 . . . A 19 PRO CG . 19287 1 202 . 1 1 19 19 PRO CD C 13 51.160 0.400 . 1 . . . A 19 PRO CD . 19287 1 203 . 1 1 20 20 SER H H 1 8.390 0.020 . 1 . . . A 20 SER H . 19287 1 204 . 1 1 20 20 SER HA H 1 4.780 0.020 . 1 . . . A 20 SER HA . 19287 1 205 . 1 1 20 20 SER HB2 H 1 2.740 0.020 . 2 . . . A 20 SER HB2 . 19287 1 206 . 1 1 20 20 SER HB3 H 1 3.450 0.020 . 2 . . . A 20 SER HB3 . 19287 1 207 . 1 1 20 20 SER C C 13 170.900 0.400 . 1 . . . A 20 SER C . 19287 1 208 . 1 1 20 20 SER CA C 13 57.450 0.400 . 1 . . . A 20 SER CA . 19287 1 209 . 1 1 20 20 SER CB C 13 67.910 0.400 . 1 . . . A 20 SER CB . 19287 1 210 . 1 1 20 20 SER N N 15 120.230 0.400 . 1 . . . A 20 SER N . 19287 1 211 . 1 1 21 21 TYR H H 1 9.020 0.020 . 1 . . . A 21 TYR H . 19287 1 212 . 1 1 21 21 TYR HA H 1 5.600 0.020 . 1 . . . A 21 TYR HA . 19287 1 213 . 1 1 21 21 TYR HB2 H 1 2.430 0.020 . 2 . . . A 21 TYR HB2 . 19287 1 214 . 1 1 21 21 TYR HB3 H 1 2.640 0.020 . 2 . . . A 21 TYR HB3 . 19287 1 215 . 1 1 21 21 TYR HD1 H 1 6.480 0.020 . 1 . . . A 21 TYR HD1 . 19287 1 216 . 1 1 21 21 TYR HD2 H 1 6.480 0.020 . 1 . . . A 21 TYR HD2 . 19287 1 217 . 1 1 21 21 TYR HE1 H 1 6.670 0.020 . 1 . . . A 21 TYR HE1 . 19287 1 218 . 1 1 21 21 TYR HE2 H 1 6.670 0.020 . 1 . . . A 21 TYR HE2 . 19287 1 219 . 1 1 21 21 TYR C C 13 173.770 0.400 . 1 . . . A 21 TYR C . 19287 1 220 . 1 1 21 21 TYR CA C 13 57.740 0.400 . 1 . . . A 21 TYR CA . 19287 1 221 . 1 1 21 21 TYR CB C 13 42.660 0.400 . 1 . . . A 21 TYR CB . 19287 1 222 . 1 1 21 21 TYR N N 15 118.220 0.400 . 1 . . . A 21 TYR N . 19287 1 223 . 1 1 22 22 TYR H H 1 9.410 0.020 . 1 . . . A 22 TYR H . 19287 1 224 . 1 1 22 22 TYR HA H 1 5.110 0.020 . 1 . . . A 22 TYR HA . 19287 1 225 . 1 1 22 22 TYR HB2 H 1 2.510 0.020 . 2 . . . A 22 TYR HB2 . 19287 1 226 . 1 1 22 22 TYR HB3 H 1 2.710 0.020 . 2 . . . A 22 TYR HB3 . 19287 1 227 . 1 1 22 22 TYR HD1 H 1 6.771 0.020 . 1 . . . A 22 TYR HD1 . 19287 1 228 . 1 1 22 22 TYR HD2 H 1 6.771 0.020 . 1 . . . A 22 TYR HD2 . 19287 1 229 . 1 1 22 22 TYR HE1 H 1 6.457 0.020 . 1 . . . A 22 TYR HE1 . 19287 1 230 . 1 1 22 22 TYR HE2 H 1 6.457 0.020 . 1 . . . A 22 TYR HE2 . 19287 1 231 . 1 1 22 22 TYR C C 13 172.610 0.400 . 1 . . . A 22 TYR C . 19287 1 232 . 1 1 22 22 TYR CA C 13 55.380 0.400 . 1 . . . A 22 TYR CA . 19287 1 233 . 1 1 22 22 TYR CB C 13 41.550 0.400 . 1 . . . A 22 TYR CB . 19287 1 234 . 1 1 22 22 TYR N N 15 119.260 0.400 . 1 . . . A 22 TYR N . 19287 1 235 . 1 1 23 23 TYR H H 1 10.190 0.020 . 1 . . . A 23 TYR H . 19287 1 236 . 1 1 23 23 TYR HA H 1 4.382 0.020 . 1 . . . A 23 TYR HA . 19287 1 237 . 1 1 23 23 TYR HB2 H 1 2.660 0.020 . 2 . . . A 23 TYR HB2 . 19287 1 238 . 1 1 23 23 TYR HB3 H 1 3.200 0.020 . 2 . . . A 23 TYR HB3 . 19287 1 239 . 1 1 23 23 TYR HD1 H 1 7.141 0.020 . 1 . . . A 23 TYR HD1 . 19287 1 240 . 1 1 23 23 TYR HD2 H 1 7.141 0.020 . 1 . . . A 23 TYR HD2 . 19287 1 241 . 1 1 23 23 TYR HE1 H 1 7.060 0.020 . 1 . . . A 23 TYR HE1 . 19287 1 242 . 1 1 23 23 TYR HE2 H 1 7.060 0.020 . 1 . . . A 23 TYR HE2 . 19287 1 243 . 1 1 23 23 TYR C C 13 173.250 0.400 . 1 . . . A 23 TYR C . 19287 1 244 . 1 1 23 23 TYR CA C 13 58.360 0.400 . 1 . . . A 23 TYR CA . 19287 1 245 . 1 1 23 23 TYR CB C 13 39.570 0.400 . 1 . . . A 23 TYR CB . 19287 1 246 . 1 1 23 23 TYR N N 15 123.200 0.400 . 1 . . . A 23 TYR N . 19287 1 247 . 1 1 24 24 ASN H H 1 7.890 0.020 . 1 . . . A 24 ASN H . 19287 1 248 . 1 1 24 24 ASN HA H 1 4.550 0.020 . 1 . . . A 24 ASN HA . 19287 1 249 . 1 1 24 24 ASN HB2 H 1 1.830 0.020 . 2 . . . A 24 ASN HB2 . 19287 1 250 . 1 1 24 24 ASN HB3 H 1 3.020 0.020 . 2 . . . A 24 ASN HB3 . 19287 1 251 . 1 1 24 24 ASN C C 13 174.000 0.400 . 1 . . . A 24 ASN C . 19287 1 252 . 1 1 24 24 ASN CA C 13 51.360 0.400 . 1 . . . A 24 ASN CA . 19287 1 253 . 1 1 24 24 ASN CB C 13 40.040 0.400 . 1 . . . A 24 ASN CB . 19287 1 254 . 1 1 24 24 ASN N N 15 126.280 0.400 . 1 . . . A 24 ASN N . 19287 1 255 . 1 1 25 25 GLN H H 1 8.440 0.020 . 1 . . . A 25 GLN H . 19287 1 256 . 1 1 25 25 GLN HA H 1 3.691 0.020 . 1 . . . A 25 GLN HA . 19287 1 257 . 1 1 25 25 GLN HB2 H 1 1.655 0.020 . 2 . . . A 25 GLN HB2 . 19287 1 258 . 1 1 25 25 GLN HB3 H 1 1.990 0.020 . 2 . . . A 25 GLN HB3 . 19287 1 259 . 1 1 25 25 GLN HG2 H 1 1.126 0.020 . 2 . . . A 25 GLN HG2 . 19287 1 260 . 1 1 25 25 GLN HG3 H 1 1.145 0.020 . 2 . . . A 25 GLN HG3 . 19287 1 261 . 1 1 25 25 GLN HE21 H 1 6.587 0.020 . 2 . . . A 25 GLN HE21 . 19287 1 262 . 1 1 25 25 GLN HE22 H 1 7.132 0.020 . 2 . . . A 25 GLN HE22 . 19287 1 263 . 1 1 25 25 GLN C C 13 175.670 0.400 . 1 . . . A 25 GLN C . 19287 1 264 . 1 1 25 25 GLN CA C 13 57.480 0.400 . 1 . . . A 25 GLN CA . 19287 1 265 . 1 1 25 25 GLN CB C 13 28.120 0.400 . 1 . . . A 25 GLN CB . 19287 1 266 . 1 1 25 25 GLN CG C 13 31.940 0.400 . 1 . . . A 25 GLN CG . 19287 1 267 . 1 1 25 25 GLN N N 15 122.760 0.400 . 1 . . . A 25 GLN N . 19287 1 268 . 1 1 25 25 GLN NE2 N 15 111.100 0.400 . 1 . . . A 25 GLN NE2 . 19287 1 269 . 1 1 26 26 TYR H H 1 7.810 0.020 . 1 . . . A 26 TYR H . 19287 1 270 . 1 1 26 26 TYR HA H 1 4.160 0.020 . 1 . . . A 26 TYR HA . 19287 1 271 . 1 1 26 26 TYR HB2 H 1 2.896 0.020 . 2 . . . A 26 TYR HB2 . 19287 1 272 . 1 1 26 26 TYR HB3 H 1 2.965 0.020 . 2 . . . A 26 TYR HB3 . 19287 1 273 . 1 1 26 26 TYR HD1 H 1 7.049 0.020 . 1 . . . A 26 TYR HD1 . 19287 1 274 . 1 1 26 26 TYR HD2 H 1 7.049 0.020 . 1 . . . A 26 TYR HD2 . 19287 1 275 . 1 1 26 26 TYR HE1 H 1 6.685 0.020 . 1 . . . A 26 TYR HE1 . 19287 1 276 . 1 1 26 26 TYR HE2 H 1 6.685 0.020 . 1 . . . A 26 TYR HE2 . 19287 1 277 . 1 1 26 26 TYR C C 13 176.520 0.400 . 1 . . . A 26 TYR C . 19287 1 278 . 1 1 26 26 TYR CA C 13 60.170 0.400 . 1 . . . A 26 TYR CA . 19287 1 279 . 1 1 26 26 TYR CB C 13 36.880 0.400 . 1 . . . A 26 TYR CB . 19287 1 280 . 1 1 26 26 TYR N N 15 119.190 0.400 . 1 . . . A 26 TYR N . 19287 1 281 . 1 1 27 27 SER H H 1 7.350 0.020 . 1 . . . A 27 SER H . 19287 1 282 . 1 1 27 27 SER HA H 1 4.330 0.020 . 1 . . . A 27 SER HA . 19287 1 283 . 1 1 27 27 SER HB2 H 1 3.520 0.020 . 2 . . . A 27 SER HB2 . 19287 1 284 . 1 1 27 27 SER HB3 H 1 3.730 0.020 . 2 . . . A 27 SER HB3 . 19287 1 285 . 1 1 27 27 SER C C 13 174.830 0.400 . 1 . . . A 27 SER C . 19287 1 286 . 1 1 27 27 SER CA C 13 57.490 0.400 . 1 . . . A 27 SER CA . 19287 1 287 . 1 1 27 27 SER CB C 13 64.640 0.400 . 1 . . . A 27 SER CB . 19287 1 288 . 1 1 27 27 SER N N 15 109.600 0.400 . 1 . . . A 27 SER N . 19287 1 289 . 1 1 28 28 ASN H H 1 7.930 0.020 . 1 . . . A 28 ASN H . 19287 1 290 . 1 1 28 28 ASN HA H 1 4.060 0.020 . 1 . . . A 28 ASN HA . 19287 1 291 . 1 1 28 28 ASN HB2 H 1 2.380 0.020 . 2 . . . A 28 ASN HB2 . 19287 1 292 . 1 1 28 28 ASN HB3 H 1 3.230 0.020 . 2 . . . A 28 ASN HB3 . 19287 1 293 . 1 1 28 28 ASN HD21 H 1 7.011 0.020 . 2 . . . A 28 ASN HD21 . 19287 1 294 . 1 1 28 28 ASN HD22 H 1 7.522 0.020 . 2 . . . A 28 ASN HD22 . 19287 1 295 . 1 1 28 28 ASN C C 13 173.040 0.400 . 1 . . . A 28 ASN C . 19287 1 296 . 1 1 28 28 ASN CA C 13 53.830 0.400 . 1 . . . A 28 ASN CA . 19287 1 297 . 1 1 28 28 ASN CB C 13 37.400 0.400 . 1 . . . A 28 ASN CB . 19287 1 298 . 1 1 28 28 ASN N N 15 119.830 0.400 . 1 . . . A 28 ASN N . 19287 1 299 . 1 1 28 28 ASN ND2 N 15 112.000 0.400 . 1 . . . A 28 ASN ND2 . 19287 1 300 . 1 1 29 29 THR H H 1 6.990 0.020 . 1 . . . A 29 THR H . 19287 1 301 . 1 1 29 29 THR HA H 1 4.441 0.020 . 1 . . . A 29 THR HA . 19287 1 302 . 1 1 29 29 THR HB H 1 3.887 0.020 . 1 . . . A 29 THR HB . 19287 1 303 . 1 1 29 29 THR HG21 H 1 0.976 0.020 . 1 . . . A 29 THR HG21 . 19287 1 304 . 1 1 29 29 THR HG22 H 1 0.976 0.020 . 1 . . . A 29 THR HG22 . 19287 1 305 . 1 1 29 29 THR HG23 H 1 0.976 0.020 . 1 . . . A 29 THR HG23 . 19287 1 306 . 1 1 29 29 THR C C 13 172.980 0.400 . 1 . . . A 29 THR C . 19287 1 307 . 1 1 29 29 THR CA C 13 58.920 0.400 . 1 . . . A 29 THR CA . 19287 1 308 . 1 1 29 29 THR CB C 13 73.260 0.400 . 1 . . . A 29 THR CB . 19287 1 309 . 1 1 29 29 THR CG2 C 13 22.280 0.400 . 1 . . . A 29 THR CG2 . 19287 1 310 . 1 1 29 29 THR N N 15 103.070 0.400 . 1 . . . A 29 THR N . 19287 1 311 . 1 1 30 30 CYS H H 1 8.954 0.020 . 1 . . . A 30 CYS H . 19287 1 312 . 1 1 30 30 CYS HA H 1 5.462 0.020 . 1 . . . A 30 CYS HA . 19287 1 313 . 1 1 30 30 CYS HB2 H 1 2.320 0.020 . 2 . . . A 30 CYS HB2 . 19287 1 314 . 1 1 30 30 CYS HB3 H 1 3.380 0.020 . 2 . . . A 30 CYS HB3 . 19287 1 315 . 1 1 30 30 CYS C C 13 173.320 0.400 . 1 . . . A 30 CYS C . 19287 1 316 . 1 1 30 30 CYS CA C 13 57.750 0.400 . 1 . . . A 30 CYS CA . 19287 1 317 . 1 1 30 30 CYS CB C 13 50.680 0.400 . 1 . . . A 30 CYS CB . 19287 1 318 . 1 1 30 30 CYS N N 15 118.340 0.400 . 1 . . . A 30 CYS N . 19287 1 319 . 1 1 31 31 HIS H H 1 9.010 0.020 . 1 . . . A 31 HIS H . 19287 1 320 . 1 1 31 31 HIS HA H 1 4.780 0.020 . 1 . . . A 31 HIS HA . 19287 1 321 . 1 1 31 31 HIS HB2 H 1 2.430 0.020 . 2 . . . A 31 HIS HB2 . 19287 1 322 . 1 1 31 31 HIS HB3 H 1 2.980 0.020 . 2 . . . A 31 HIS HB3 . 19287 1 323 . 1 1 31 31 HIS HD2 H 1 6.825 0.020 . 1 . . . A 31 HIS HD2 . 19287 1 324 . 1 1 31 31 HIS C C 13 172.790 0.400 . 1 . . . A 31 HIS C . 19287 1 325 . 1 1 31 31 HIS CA C 13 53.530 0.400 . 1 . . . A 31 HIS CA . 19287 1 326 . 1 1 31 31 HIS CB C 13 33.040 0.400 . 1 . . . A 31 HIS CB . 19287 1 327 . 1 1 31 31 HIS N N 15 118.930 0.400 . 1 . . . A 31 HIS N . 19287 1 328 . 1 1 32 32 SER H H 1 8.740 0.020 . 1 . . . A 32 SER H . 19287 1 329 . 1 1 32 32 SER HA H 1 4.700 0.020 . 1 . . . A 32 SER HA . 19287 1 330 . 1 1 32 32 SER HB2 H 1 3.610 0.020 . 2 . . . A 32 SER HB2 . 19287 1 331 . 1 1 32 32 SER HB3 H 1 3.740 0.020 . 2 . . . A 32 SER HB3 . 19287 1 332 . 1 1 32 32 SER C C 13 174.930 0.400 . 1 . . . A 32 SER C . 19287 1 333 . 1 1 32 32 SER CA C 13 57.980 0.400 . 1 . . . A 32 SER CA . 19287 1 334 . 1 1 32 32 SER CB C 13 64.440 0.400 . 1 . . . A 32 SER CB . 19287 1 335 . 1 1 32 32 SER N N 15 117.600 0.400 . 1 . . . A 32 SER N . 19287 1 336 . 1 1 33 33 PHE H H 1 8.830 0.020 . 1 . . . A 33 PHE H . 19287 1 337 . 1 1 33 33 PHE HA H 1 4.790 0.020 . 1 . . . A 33 PHE HA . 19287 1 338 . 1 1 33 33 PHE HB2 H 1 2.990 0.020 . 2 . . . A 33 PHE HB2 . 19287 1 339 . 1 1 33 33 PHE HB3 H 1 3.350 0.020 . 2 . . . A 33 PHE HB3 . 19287 1 340 . 1 1 33 33 PHE HD1 H 1 6.930 0.020 . 1 . . . A 33 PHE HD1 . 19287 1 341 . 1 1 33 33 PHE HD2 H 1 6.930 0.020 . 1 . . . A 33 PHE HD2 . 19287 1 342 . 1 1 33 33 PHE HE1 H 1 7.030 0.020 . 1 . . . A 33 PHE HE1 . 19287 1 343 . 1 1 33 33 PHE HE2 H 1 7.030 0.020 . 1 . . . A 33 PHE HE2 . 19287 1 344 . 1 1 33 33 PHE HZ H 1 6.812 0.020 . 1 . . . A 33 PHE HZ . 19287 1 345 . 1 1 33 33 PHE C C 13 171.810 0.400 . 1 . . . A 33 PHE C . 19287 1 346 . 1 1 33 33 PHE CA C 13 56.200 0.400 . 1 . . . A 33 PHE CA . 19287 1 347 . 1 1 33 33 PHE CB C 13 40.230 0.400 . 1 . . . A 33 PHE CB . 19287 1 348 . 1 1 33 33 PHE N N 15 120.690 0.400 . 1 . . . A 33 PHE N . 19287 1 349 . 1 1 34 34 THR H H 1 8.400 0.020 . 1 . . . A 34 THR H . 19287 1 350 . 1 1 34 34 THR HA H 1 3.965 0.020 . 1 . . . A 34 THR HA . 19287 1 351 . 1 1 34 34 THR HB H 1 3.737 0.020 . 1 . . . A 34 THR HB . 19287 1 352 . 1 1 34 34 THR HG21 H 1 0.768 0.020 . 1 . . . A 34 THR HG21 . 19287 1 353 . 1 1 34 34 THR HG22 H 1 0.768 0.020 . 1 . . . A 34 THR HG22 . 19287 1 354 . 1 1 34 34 THR HG23 H 1 0.768 0.020 . 1 . . . A 34 THR HG23 . 19287 1 355 . 1 1 34 34 THR C C 13 172.600 0.400 . 1 . . . A 34 THR C . 19287 1 356 . 1 1 34 34 THR CA C 13 61.980 0.400 . 1 . . . A 34 THR CA . 19287 1 357 . 1 1 34 34 THR CB C 13 68.530 0.400 . 1 . . . A 34 THR CB . 19287 1 358 . 1 1 34 34 THR CG2 C 13 22.800 0.400 . 1 . . . A 34 THR CG2 . 19287 1 359 . 1 1 34 34 THR N N 15 116.650 0.400 . 1 . . . A 34 THR N . 19287 1 360 . 1 1 35 35 TYR H H 1 8.010 0.020 . 1 . . . A 35 TYR H . 19287 1 361 . 1 1 35 35 TYR HA H 1 4.500 0.020 . 1 . . . A 35 TYR HA . 19287 1 362 . 1 1 35 35 TYR HB2 H 1 2.260 0.020 . 2 . . . A 35 TYR HB2 . 19287 1 363 . 1 1 35 35 TYR HB3 H 1 2.576 0.020 . 2 . . . A 35 TYR HB3 . 19287 1 364 . 1 1 35 35 TYR HD1 H 1 7.050 0.020 . 1 . . . A 35 TYR HD1 . 19287 1 365 . 1 1 35 35 TYR HD2 H 1 7.050 0.020 . 1 . . . A 35 TYR HD2 . 19287 1 366 . 1 1 35 35 TYR HE1 H 1 7.180 0.020 . 1 . . . A 35 TYR HE1 . 19287 1 367 . 1 1 35 35 TYR HE2 H 1 7.180 0.020 . 1 . . . A 35 TYR HE2 . 19287 1 368 . 1 1 35 35 TYR C C 13 174.200 0.400 . 1 . . . A 35 TYR C . 19287 1 369 . 1 1 35 35 TYR CA C 13 55.130 0.400 . 1 . . . A 35 TYR CA . 19287 1 370 . 1 1 35 35 TYR CB C 13 39.650 0.400 . 1 . . . A 35 TYR CB . 19287 1 371 . 1 1 35 35 TYR N N 15 127.790 0.400 . 1 . . . A 35 TYR N . 19287 1 372 . 1 1 39 39 GLY H H 1 8.500 0.020 . 1 . . . A 39 GLY H . 19287 1 373 . 1 1 39 39 GLY HA2 H 1 3.660 0.020 . 2 . . . A 39 GLY HA2 . 19287 1 374 . 1 1 39 39 GLY HA3 H 1 3.910 0.020 . 2 . . . A 39 GLY HA3 . 19287 1 375 . 1 1 39 39 GLY C C 13 175.700 0.400 . 1 . . . A 39 GLY C . 19287 1 376 . 1 1 39 39 GLY CA C 13 45.370 0.400 . 1 . . . A 39 GLY CA . 19287 1 377 . 1 1 39 39 GLY N N 15 103.730 0.400 . 1 . . . A 39 GLY N . 19287 1 378 . 1 1 40 40 GLY H H 1 8.670 0.020 . 1 . . . A 40 GLY H . 19287 1 379 . 1 1 40 40 GLY HA2 H 1 3.850 0.020 . 2 . . . A 40 GLY HA2 . 19287 1 380 . 1 1 40 40 GLY HA3 H 1 4.110 0.020 . 2 . . . A 40 GLY HA3 . 19287 1 381 . 1 1 40 40 GLY C C 13 173.140 0.400 . 1 . . . A 40 GLY C . 19287 1 382 . 1 1 40 40 GLY CA C 13 44.320 0.400 . 1 . . . A 40 GLY CA . 19287 1 383 . 1 1 40 40 GLY N N 15 110.170 0.400 . 1 . . . A 40 GLY N . 19287 1 384 . 1 1 41 41 ASN H H 1 8.790 0.020 . 1 . . . A 41 ASN H . 19287 1 385 . 1 1 41 41 ASN HA H 1 4.560 0.020 . 1 . . . A 41 ASN HA . 19287 1 386 . 1 1 41 41 ASN HB2 H 1 2.700 0.020 . 2 . . . A 41 ASN HB2 . 19287 1 387 . 1 1 41 41 ASN HB3 H 1 2.910 0.020 . 2 . . . A 41 ASN HB3 . 19287 1 388 . 1 1 41 41 ASN C C 13 173.670 0.400 . 1 . . . A 41 ASN C . 19287 1 389 . 1 1 41 41 ASN CA C 13 51.850 0.400 . 1 . . . A 41 ASN CA . 19287 1 390 . 1 1 41 41 ASN CB C 13 40.230 0.400 . 1 . . . A 41 ASN CB . 19287 1 391 . 1 1 41 41 ASN N N 15 116.960 0.400 . 1 . . . A 41 ASN N . 19287 1 392 . 1 1 42 42 ALA H H 1 7.590 0.020 . 1 . . . A 42 ALA H . 19287 1 393 . 1 1 42 42 ALA HA H 1 3.720 0.020 . 1 . . . A 42 ALA HA . 19287 1 394 . 1 1 42 42 ALA HB1 H 1 0.570 0.020 . 1 . . . A 42 ALA HB1 . 19287 1 395 . 1 1 42 42 ALA HB2 H 1 0.570 0.020 . 1 . . . A 42 ALA HB2 . 19287 1 396 . 1 1 42 42 ALA HB3 H 1 0.570 0.020 . 1 . . . A 42 ALA HB3 . 19287 1 397 . 1 1 42 42 ALA C C 13 177.220 0.400 . 1 . . . A 42 ALA C . 19287 1 398 . 1 1 42 42 ALA CA C 13 52.810 0.400 . 1 . . . A 42 ALA CA . 19287 1 399 . 1 1 42 42 ALA CB C 13 17.980 0.400 . 1 . . . A 42 ALA CB . 19287 1 400 . 1 1 42 42 ALA N N 15 113.290 0.400 . 1 . . . A 42 ALA N . 19287 1 401 . 1 1 43 43 ASN H H 1 7.900 0.020 . 1 . . . A 43 ASN H . 19287 1 402 . 1 1 43 43 ASN HA H 1 4.700 0.020 . 1 . . . A 43 ASN HA . 19287 1 403 . 1 1 43 43 ASN HB2 H 1 2.760 0.020 . 2 . . . A 43 ASN HB2 . 19287 1 404 . 1 1 43 43 ASN HB3 H 1 3.120 0.020 . 2 . . . A 43 ASN HB3 . 19287 1 405 . 1 1 43 43 ASN HD21 H 1 7.860 0.020 . 2 . . . A 43 ASN HD21 . 19287 1 406 . 1 1 43 43 ASN HD22 H 1 7.990 0.020 . 2 . . . A 43 ASN HD22 . 19287 1 407 . 1 1 43 43 ASN C C 13 173.660 0.400 . 1 . . . A 43 ASN C . 19287 1 408 . 1 1 43 43 ASN CA C 13 50.630 0.400 . 1 . . . A 43 ASN CA . 19287 1 409 . 1 1 43 43 ASN CB C 13 34.840 0.400 . 1 . . . A 43 ASN CB . 19287 1 410 . 1 1 43 43 ASN N N 15 117.710 0.400 . 1 . . . A 43 ASN N . 19287 1 411 . 1 1 43 43 ASN ND2 N 15 107.400 0.400 . 1 . . . A 43 ASN ND2 . 19287 1 412 . 1 1 44 44 ARG H H 1 6.860 0.020 . 1 . . . A 44 ARG H . 19287 1 413 . 1 1 44 44 ARG HA H 1 4.692 0.020 . 1 . . . A 44 ARG HA . 19287 1 414 . 1 1 44 44 ARG HB2 H 1 1.198 0.020 . 2 . . . A 44 ARG HB2 . 19287 1 415 . 1 1 44 44 ARG HB3 H 1 1.489 0.020 . 2 . . . A 44 ARG HB3 . 19287 1 416 . 1 1 44 44 ARG HG2 H 1 0.964 0.020 . 2 . . . A 44 ARG HG2 . 19287 1 417 . 1 1 44 44 ARG HG3 H 1 1.110 0.020 . 2 . . . A 44 ARG HG3 . 19287 1 418 . 1 1 44 44 ARG HD2 H 1 1.901 0.020 . 2 . . . A 44 ARG HD2 . 19287 1 419 . 1 1 44 44 ARG HD3 H 1 2.265 0.020 . 2 . . . A 44 ARG HD3 . 19287 1 420 . 1 1 44 44 ARG HE H 1 6.408 0.020 . 1 . . . A 44 ARG HE . 19287 1 421 . 1 1 44 44 ARG C C 13 173.530 0.400 . 1 . . . A 44 ARG C . 19287 1 422 . 1 1 44 44 ARG CA C 13 56.660 0.400 . 1 . . . A 44 ARG CA . 19287 1 423 . 1 1 44 44 ARG CB C 13 31.450 0.400 . 1 . . . A 44 ARG CB . 19287 1 424 . 1 1 44 44 ARG CG C 13 27.960 0.400 . 1 . . . A 44 ARG CG . 19287 1 425 . 1 1 44 44 ARG CD C 13 41.780 0.400 . 1 . . . A 44 ARG CD . 19287 1 426 . 1 1 44 44 ARG N N 15 120.690 0.400 . 1 . . . A 44 ARG N . 19287 1 427 . 1 1 44 44 ARG NE N 15 84.000 0.400 . 1 . . . A 44 ARG NE . 19287 1 428 . 1 1 45 45 PHE H H 1 9.340 0.020 . 1 . . . A 45 PHE H . 19287 1 429 . 1 1 45 45 PHE HA H 1 4.810 0.020 . 1 . . . A 45 PHE HA . 19287 1 430 . 1 1 45 45 PHE HB2 H 1 2.430 0.020 . 2 . . . A 45 PHE HB2 . 19287 1 431 . 1 1 45 45 PHE HB3 H 1 3.220 0.020 . 2 . . . A 45 PHE HB3 . 19287 1 432 . 1 1 45 45 PHE C C 13 175.420 0.400 . 1 . . . A 45 PHE C . 19287 1 433 . 1 1 45 45 PHE CA C 13 55.670 0.400 . 1 . . . A 45 PHE CA . 19287 1 434 . 1 1 45 45 PHE CB C 13 43.790 0.400 . 1 . . . A 45 PHE CB . 19287 1 435 . 1 1 45 45 PHE N N 15 123.690 0.400 . 1 . . . A 45 PHE N . 19287 1 436 . 1 1 46 46 ARG H H 1 9.080 0.020 . 1 . . . A 46 ARG H . 19287 1 437 . 1 1 46 46 ARG HA H 1 4.397 0.020 . 1 . . . A 46 ARG HA . 19287 1 438 . 1 1 46 46 ARG HB2 H 1 1.942 0.020 . 2 . . . A 46 ARG HB2 . 19287 1 439 . 1 1 46 46 ARG HB3 H 1 1.942 0.020 . 2 . . . A 46 ARG HB3 . 19287 1 440 . 1 1 46 46 ARG HG2 H 1 1.629 0.020 . 2 . . . A 46 ARG HG2 . 19287 1 441 . 1 1 46 46 ARG HG3 H 1 1.737 0.020 . 2 . . . A 46 ARG HG3 . 19287 1 442 . 1 1 46 46 ARG HD2 H 1 3.140 0.020 . 2 . . . A 46 ARG HD2 . 19287 1 443 . 1 1 46 46 ARG HD3 H 1 3.191 0.020 . 2 . . . A 46 ARG HD3 . 19287 1 444 . 1 1 46 46 ARG HE H 1 7.218 0.020 . 1 . . . A 46 ARG HE . 19287 1 445 . 1 1 46 46 ARG C C 13 176.560 0.400 . 1 . . . A 46 ARG C . 19287 1 446 . 1 1 46 46 ARG CA C 13 58.210 0.400 . 1 . . . A 46 ARG CA . 19287 1 447 . 1 1 46 46 ARG CB C 13 30.900 0.400 . 1 . . . A 46 ARG CB . 19287 1 448 . 1 1 46 46 ARG CG C 13 27.510 0.400 . 1 . . . A 46 ARG CG . 19287 1 449 . 1 1 46 46 ARG CD C 13 42.960 0.400 . 1 . . . A 46 ARG CD . 19287 1 450 . 1 1 46 46 ARG N N 15 120.920 0.400 . 1 . . . A 46 ARG N . 19287 1 451 . 1 1 46 46 ARG NE N 15 83.800 0.400 . 1 . . . A 46 ARG NE . 19287 1 452 . 1 1 47 47 THR H H 1 7.230 0.020 . 1 . . . A 47 THR H . 19287 1 453 . 1 1 47 47 THR HA H 1 4.660 0.020 . 1 . . . A 47 THR HA . 19287 1 454 . 1 1 47 47 THR HB H 1 4.314 0.020 . 1 . . . A 47 THR HB . 19287 1 455 . 1 1 47 47 THR HG21 H 1 1.058 0.020 . 1 . . . A 47 THR HG21 . 19287 1 456 . 1 1 47 47 THR HG22 H 1 1.058 0.020 . 1 . . . A 47 THR HG22 . 19287 1 457 . 1 1 47 47 THR HG23 H 1 1.058 0.020 . 1 . . . A 47 THR HG23 . 19287 1 458 . 1 1 47 47 THR C C 13 174.110 0.400 . 1 . . . A 47 THR C . 19287 1 459 . 1 1 47 47 THR CA C 13 58.170 0.400 . 1 . . . A 47 THR CA . 19287 1 460 . 1 1 47 47 THR CB C 13 72.380 0.400 . 1 . . . A 47 THR CB . 19287 1 461 . 1 1 47 47 THR CG2 C 13 21.440 0.400 . 1 . . . A 47 THR CG2 . 19287 1 462 . 1 1 47 47 THR N N 15 102.800 0.400 . 1 . . . A 47 THR N . 19287 1 463 . 1 1 48 48 ILE H H 1 8.110 0.020 . 1 . . . A 48 ILE H . 19287 1 464 . 1 1 48 48 ILE HA H 1 2.901 0.020 . 1 . . . A 48 ILE HA . 19287 1 465 . 1 1 48 48 ILE HB H 1 0.488 0.020 . 1 . . . A 48 ILE HB . 19287 1 466 . 1 1 48 48 ILE HG12 H 1 0.662 0.020 . 2 . . . A 48 ILE HG12 . 19287 1 467 . 1 1 48 48 ILE HG13 H 1 0.822 0.020 . 2 . . . A 48 ILE HG13 . 19287 1 468 . 1 1 48 48 ILE HG21 H 1 0.496 0.020 . 1 . . . A 48 ILE HG21 . 19287 1 469 . 1 1 48 48 ILE HG22 H 1 0.496 0.020 . 1 . . . A 48 ILE HG22 . 19287 1 470 . 1 1 48 48 ILE HG23 H 1 0.496 0.020 . 1 . . . A 48 ILE HG23 . 19287 1 471 . 1 1 48 48 ILE HD11 H 1 0.528 0.020 . 1 . . . A 48 ILE HD11 . 19287 1 472 . 1 1 48 48 ILE HD12 H 1 0.528 0.020 . 1 . . . A 48 ILE HD12 . 19287 1 473 . 1 1 48 48 ILE HD13 H 1 0.528 0.020 . 1 . . . A 48 ILE HD13 . 19287 1 474 . 1 1 48 48 ILE C C 13 176.420 0.400 . 1 . . . A 48 ILE C . 19287 1 475 . 1 1 48 48 ILE CA C 13 64.000 0.400 . 1 . . . A 48 ILE CA . 19287 1 476 . 1 1 48 48 ILE CB C 13 37.060 0.400 . 1 . . . A 48 ILE CB . 19287 1 477 . 1 1 48 48 ILE CG1 C 13 30.400 0.400 . 1 . . . A 48 ILE CG1 . 19287 1 478 . 1 1 48 48 ILE CG2 C 13 15.820 0.400 . 1 . . . A 48 ILE CG2 . 19287 1 479 . 1 1 48 48 ILE CD1 C 13 13.230 0.400 . 1 . . . A 48 ILE CD1 . 19287 1 480 . 1 1 48 48 ILE N N 15 123.200 0.400 . 1 . . . A 48 ILE N . 19287 1 481 . 1 1 49 49 ASP H H 1 7.700 0.020 . 1 . . . A 49 ASP H . 19287 1 482 . 1 1 49 49 ASP HA H 1 4.130 0.020 . 1 . . . A 49 ASP HA . 19287 1 483 . 1 1 49 49 ASP HB2 H 1 2.430 0.020 . 2 . . . A 49 ASP HB2 . 19287 1 484 . 1 1 49 49 ASP HB3 H 1 2.430 0.020 . 2 . . . A 49 ASP HB3 . 19287 1 485 . 1 1 49 49 ASP C C 13 177.740 0.400 . 1 . . . A 49 ASP C . 19287 1 486 . 1 1 49 49 ASP CA C 13 56.690 0.400 . 1 . . . A 49 ASP CA . 19287 1 487 . 1 1 49 49 ASP CB C 13 39.970 0.400 . 1 . . . A 49 ASP CB . 19287 1 488 . 1 1 49 49 ASP N N 15 119.560 0.400 . 1 . . . A 49 ASP N . 19287 1 489 . 1 1 50 50 GLU H H 1 7.410 0.020 . 1 . . . A 50 GLU H . 19287 1 490 . 1 1 50 50 GLU HA H 1 3.710 0.020 . 1 . . . A 50 GLU HA . 19287 1 491 . 1 1 50 50 GLU HB2 H 1 2.045 0.020 . 2 . . . A 50 GLU HB2 . 19287 1 492 . 1 1 50 50 GLU HB3 H 1 2.045 0.020 . 2 . . . A 50 GLU HB3 . 19287 1 493 . 1 1 50 50 GLU HG2 H 1 2.309 0.020 . 2 . . . A 50 GLU HG2 . 19287 1 494 . 1 1 50 50 GLU HG3 H 1 2.309 0.020 . 2 . . . A 50 GLU HG3 . 19287 1 495 . 1 1 50 50 GLU C C 13 177.550 0.400 . 1 . . . A 50 GLU C . 19287 1 496 . 1 1 50 50 GLU CA C 13 58.550 0.400 . 1 . . . A 50 GLU CA . 19287 1 497 . 1 1 50 50 GLU CB C 13 29.190 0.400 . 1 . . . A 50 GLU CB . 19287 1 498 . 1 1 50 50 GLU CG C 13 34.840 0.400 . 1 . . . A 50 GLU CG . 19287 1 499 . 1 1 50 50 GLU N N 15 117.720 0.400 . 1 . . . A 50 GLU N . 19287 1 500 . 1 1 51 51 CYS H H 1 6.760 0.020 . 1 . . . A 51 CYS H . 19287 1 501 . 1 1 51 51 CYS HA H 1 1.650 0.020 . 1 . . . A 51 CYS HA . 19287 1 502 . 1 1 51 51 CYS HB2 H 1 2.501 0.020 . 2 . . . A 51 CYS HB2 . 19287 1 503 . 1 1 51 51 CYS HB3 H 1 2.810 0.020 . 2 . . . A 51 CYS HB3 . 19287 1 504 . 1 1 51 51 CYS C C 13 175.070 0.400 . 1 . . . A 51 CYS C . 19287 1 505 . 1 1 51 51 CYS CA C 13 59.120 0.400 . 1 . . . A 51 CYS CA . 19287 1 506 . 1 1 51 51 CYS CB C 13 43.000 0.400 . 1 . . . A 51 CYS CB . 19287 1 507 . 1 1 51 51 CYS N N 15 120.260 0.400 . 1 . . . A 51 CYS N . 19287 1 508 . 1 1 52 52 ASN H H 1 8.650 0.020 . 1 . . . A 52 ASN H . 19287 1 509 . 1 1 52 52 ASN HA H 1 4.090 0.020 . 1 . . . A 52 ASN HA . 19287 1 510 . 1 1 52 52 ASN HB2 H 1 2.570 0.020 . 2 . . . A 52 ASN HB2 . 19287 1 511 . 1 1 52 52 ASN HB3 H 1 2.570 0.020 . 2 . . . A 52 ASN HB3 . 19287 1 512 . 1 1 52 52 ASN HD21 H 1 6.346 0.020 . 2 . . . A 52 ASN HD21 . 19287 1 513 . 1 1 52 52 ASN HD22 H 1 7.155 0.020 . 2 . . . A 52 ASN HD22 . 19287 1 514 . 1 1 52 52 ASN C C 13 177.820 0.400 . 1 . . . A 52 ASN C . 19287 1 515 . 1 1 52 52 ASN CA C 13 55.060 0.400 . 1 . . . A 52 ASN CA . 19287 1 516 . 1 1 52 52 ASN CB C 13 37.500 0.400 . 1 . . . A 52 ASN CB . 19287 1 517 . 1 1 52 52 ASN N N 15 120.160 0.400 . 1 . . . A 52 ASN N . 19287 1 518 . 1 1 52 52 ASN ND2 N 15 107.600 0.400 . 1 . . . A 52 ASN ND2 . 19287 1 519 . 1 1 53 53 ARG H H 1 7.900 0.020 . 1 . . . A 53 ARG H . 19287 1 520 . 1 1 53 53 ARG HA H 1 3.770 0.020 . 1 . . . A 53 ARG HA . 19287 1 521 . 1 1 53 53 ARG HB2 H 1 1.600 0.020 . 2 . . . A 53 ARG HB2 . 19287 1 522 . 1 1 53 53 ARG HB3 H 1 1.600 0.020 . 2 . . . A 53 ARG HB3 . 19287 1 523 . 1 1 53 53 ARG HG2 H 1 1.481 0.020 . 2 . . . A 53 ARG HG2 . 19287 1 524 . 1 1 53 53 ARG HG3 H 1 1.570 0.020 . 2 . . . A 53 ARG HG3 . 19287 1 525 . 1 1 53 53 ARG HD2 H 1 2.959 0.020 . 2 . . . A 53 ARG HD2 . 19287 1 526 . 1 1 53 53 ARG HD3 H 1 2.959 0.020 . 2 . . . A 53 ARG HD3 . 19287 1 527 . 1 1 53 53 ARG HE H 1 7.150 0.020 . 1 . . . A 53 ARG HE . 19287 1 528 . 1 1 53 53 ARG C C 13 177.360 0.400 . 1 . . . A 53 ARG C . 19287 1 529 . 1 1 53 53 ARG CA C 13 58.490 0.400 . 1 . . . A 53 ARG CA . 19287 1 530 . 1 1 53 53 ARG CB C 13 30.180 0.400 . 1 . . . A 53 ARG CB . 19287 1 531 . 1 1 53 53 ARG CG C 13 27.460 0.400 . 1 . . . A 53 ARG CG . 19287 1 532 . 1 1 53 53 ARG CD C 13 43.210 0.400 . 1 . . . A 53 ARG CD . 19287 1 533 . 1 1 53 53 ARG N N 15 117.000 0.400 . 1 . . . A 53 ARG N . 19287 1 534 . 1 1 53 53 ARG NE N 15 84.200 0.400 . 1 . . . A 53 ARG NE . 19287 1 535 . 1 1 54 54 THR H H 1 7.260 0.020 . 1 . . . A 54 THR H . 19287 1 536 . 1 1 54 54 THR HA H 1 3.838 0.020 . 1 . . . A 54 THR HA . 19287 1 537 . 1 1 54 54 THR HB H 1 3.713 0.020 . 1 . . . A 54 THR HB . 19287 1 538 . 1 1 54 54 THR HG21 H 1 1.340 0.020 . 1 . . . A 54 THR HG21 . 19287 1 539 . 1 1 54 54 THR HG22 H 1 1.340 0.020 . 1 . . . A 54 THR HG22 . 19287 1 540 . 1 1 54 54 THR HG23 H 1 1.340 0.020 . 1 . . . A 54 THR HG23 . 19287 1 541 . 1 1 54 54 THR C C 13 174.990 0.400 . 1 . . . A 54 THR C . 19287 1 542 . 1 1 54 54 THR CA C 13 65.740 0.400 . 1 . . . A 54 THR CA . 19287 1 543 . 1 1 54 54 THR CB C 13 68.870 0.400 . 1 . . . A 54 THR CB . 19287 1 544 . 1 1 54 54 THR CG2 C 13 22.050 0.400 . 1 . . . A 54 THR CG2 . 19287 1 545 . 1 1 54 54 THR N N 15 112.080 0.400 . 1 . . . A 54 THR N . 19287 1 546 . 1 1 55 55 CYS H H 1 7.590 0.020 . 1 . . . A 55 CYS H . 19287 1 547 . 1 1 55 55 CYS HA H 1 4.400 0.020 . 1 . . . A 55 CYS HA . 19287 1 548 . 1 1 55 55 CYS HB2 H 1 1.380 0.020 . 2 . . . A 55 CYS HB2 . 19287 1 549 . 1 1 55 55 CYS HB3 H 1 1.830 0.020 . 2 . . . A 55 CYS HB3 . 19287 1 550 . 1 1 55 55 CYS C C 13 172.940 0.400 . 1 . . . A 55 CYS C . 19287 1 551 . 1 1 55 55 CYS CA C 13 54.230 0.400 . 1 . . . A 55 CYS CA . 19287 1 552 . 1 1 55 55 CYS CB C 13 42.930 0.400 . 1 . . . A 55 CYS CB . 19287 1 553 . 1 1 55 55 CYS N N 15 112.540 0.400 . 1 . . . A 55 CYS N . 19287 1 554 . 1 1 56 56 VAL H H 1 7.280 0.020 . 1 . . . A 56 VAL H . 19287 1 555 . 1 1 56 56 VAL HA H 1 3.631 0.020 . 1 . . . A 56 VAL HA . 19287 1 556 . 1 1 56 56 VAL HB H 1 2.200 0.020 . 1 . . . A 56 VAL HB . 19287 1 557 . 1 1 56 56 VAL HG11 H 1 0.768 0.020 . 2 . . . A 56 VAL HG11 . 19287 1 558 . 1 1 56 56 VAL HG12 H 1 0.768 0.020 . 2 . . . A 56 VAL HG12 . 19287 1 559 . 1 1 56 56 VAL HG13 H 1 0.768 0.020 . 2 . . . A 56 VAL HG13 . 19287 1 560 . 1 1 56 56 VAL HG21 H 1 0.842 0.020 . 2 . . . A 56 VAL HG21 . 19287 1 561 . 1 1 56 56 VAL HG22 H 1 0.842 0.020 . 2 . . . A 56 VAL HG22 . 19287 1 562 . 1 1 56 56 VAL HG23 H 1 0.842 0.020 . 2 . . . A 56 VAL HG23 . 19287 1 563 . 1 1 56 56 VAL C C 13 176.710 0.400 . 1 . . . A 56 VAL C . 19287 1 564 . 1 1 56 56 VAL CA C 13 64.540 0.400 . 1 . . . A 56 VAL CA . 19287 1 565 . 1 1 56 56 VAL CB C 13 30.970 0.400 . 1 . . . A 56 VAL CB . 19287 1 566 . 1 1 56 56 VAL CG1 C 13 21.000 0.400 . 1 . . . A 56 VAL CG1 . 19287 1 567 . 1 1 56 56 VAL CG2 C 13 22.710 0.400 . 1 . . . A 56 VAL CG2 . 19287 1 568 . 1 1 56 56 VAL N N 15 119.720 0.400 . 1 . . . A 56 VAL N . 19287 1 569 . 1 1 57 57 GLY H H 1 8.020 0.020 . 1 . . . A 57 GLY H . 19287 1 570 . 1 1 57 57 GLY HA2 H 1 3.630 0.020 . 2 . . . A 57 GLY HA2 . 19287 1 571 . 1 1 57 57 GLY HA3 H 1 3.720 0.020 . 2 . . . A 57 GLY HA3 . 19287 1 572 . 1 1 57 57 GLY C C 13 176.890 0.400 . 1 . . . A 57 GLY C . 19287 1 573 . 1 1 57 57 GLY CA C 13 44.670 0.400 . 1 . . . A 57 GLY CA . 19287 1 574 . 1 1 57 57 GLY N N 15 112.970 0.400 . 1 . . . A 57 GLY N . 19287 1 stop_ save_