data_18654 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18654 _Entry.Title ; NMR Structures of Single-chain Insulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-09 _Entry.Accession_date 2012-08-09 _Entry.Last_release_date 2012-09-07 _Entry.Original_release_date 2012-09-07 _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 SOLUTION _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 Michael Weiss . A. . 18654 2 Yanwu Yang . . . 18654 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' . 18654 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'single chain insulin' . 18654 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18654 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 191 18654 '15N chemical shifts' 54 18654 '1H chemical shifts' 368 18654 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 . . 2012-09-07 2012-08-09 original author . 18654 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LWZ 'BMRB Entry Tracking System' 18654 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18654 _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 'Dynamic repair of an amyloidogenic protein: insulin fibrillation is blocked by tethering a nascent alpha-helix' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Yanwu Yang . . . 18654 1 2 Zhu-li Wan . . . 18654 1 3 Qing-xin Hua . . . 18654 1 4 Nelson Phillips . B. . 18654 1 5 Kun Huang . . . 18654 1 6 I-Ju Yeh . . . 18654 1 7 Yule Liu . . . 18654 1 8 Shi-Quan Hu . . . 18654 1 9 Thomas Hattier . . . 18654 1 10 Jonathan Whittaker . . . 18654 1 11 Michael Weiss . A. . 18654 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18654 _Assembly.ID 1 _Assembly.Name 'Single-chain Insulin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Single-chain Insulin' 1 $sing_chain_Insulin A . yes native no no . . . 18654 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sing_chain_Insulin _Entity.Sf_category entity _Entity.Sf_framecode sing_chain_Insulin _Entity.Entry_ID 18654 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Single-chain Insulin' _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 ; FVNQHLCGSDLVEALYLVCG ERGFFYTDPTGGGPRRGIVE QCCHSICSLYQLENYCN ; _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 . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6382.218 _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 no PDB 2JZQ . "Design Of An Active Ultra-Stable Single-Chain Insulin Analog 20 Structures" . . . . . 100.00 57 100.00 100.00 6.09e-33 . . . . 18654 1 2 no PDB 2LWZ . "Nmr Structures Of Single-chain Insulin" . . . . . 100.00 57 100.00 100.00 6.09e-33 . . . . 18654 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 . PHE . 18654 1 2 . VAL . 18654 1 3 . ASN . 18654 1 4 . GLN . 18654 1 5 . HIS . 18654 1 6 . LEU . 18654 1 7 . CYS . 18654 1 8 . GLY . 18654 1 9 . SER . 18654 1 10 . ASP . 18654 1 11 . LEU . 18654 1 12 . VAL . 18654 1 13 . GLU . 18654 1 14 . ALA . 18654 1 15 . LEU . 18654 1 16 . TYR . 18654 1 17 . LEU . 18654 1 18 . VAL . 18654 1 19 . CYS . 18654 1 20 . GLY . 18654 1 21 . GLU . 18654 1 22 . ARG . 18654 1 23 . GLY . 18654 1 24 . PHE . 18654 1 25 . PHE . 18654 1 26 . TYR . 18654 1 27 . THR . 18654 1 28 . ASP . 18654 1 29 . PRO . 18654 1 30 . THR . 18654 1 31 . GLY . 18654 1 32 . GLY . 18654 1 33 . GLY . 18654 1 34 . PRO . 18654 1 35 . ARG . 18654 1 36 . ARG . 18654 1 37 . GLY . 18654 1 38 . ILE . 18654 1 39 . VAL . 18654 1 40 . GLU . 18654 1 41 . GLN . 18654 1 42 . CYS . 18654 1 43 . CYS . 18654 1 44 . HIS . 18654 1 45 . SER . 18654 1 46 . ILE . 18654 1 47 . CYS . 18654 1 48 . SER . 18654 1 49 . LEU . 18654 1 50 . TYR . 18654 1 51 . GLN . 18654 1 52 . LEU . 18654 1 53 . GLU . 18654 1 54 . ASN . 18654 1 55 . TYR . 18654 1 56 . CYS . 18654 1 57 . ASN . 18654 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 . PHE 1 1 18654 1 . VAL 2 2 18654 1 . ASN 3 3 18654 1 . GLN 4 4 18654 1 . HIS 5 5 18654 1 . LEU 6 6 18654 1 . CYS 7 7 18654 1 . GLY 8 8 18654 1 . SER 9 9 18654 1 . ASP 10 10 18654 1 . LEU 11 11 18654 1 . VAL 12 12 18654 1 . GLU 13 13 18654 1 . ALA 14 14 18654 1 . LEU 15 15 18654 1 . TYR 16 16 18654 1 . LEU 17 17 18654 1 . VAL 18 18 18654 1 . CYS 19 19 18654 1 . GLY 20 20 18654 1 . GLU 21 21 18654 1 . ARG 22 22 18654 1 . GLY 23 23 18654 1 . PHE 24 24 18654 1 . PHE 25 25 18654 1 . TYR 26 26 18654 1 . THR 27 27 18654 1 . ASP 28 28 18654 1 . PRO 29 29 18654 1 . THR 30 30 18654 1 . GLY 31 31 18654 1 . GLY 32 32 18654 1 . GLY 33 33 18654 1 . PRO 34 34 18654 1 . ARG 35 35 18654 1 . ARG 36 36 18654 1 . GLY 37 37 18654 1 . ILE 38 38 18654 1 . VAL 39 39 18654 1 . GLU 40 40 18654 1 . GLN 41 41 18654 1 . CYS 42 42 18654 1 . CYS 43 43 18654 1 . HIS 44 44 18654 1 . SER 45 45 18654 1 . ILE 46 46 18654 1 . CYS 47 47 18654 1 . SER 48 48 18654 1 . LEU 49 49 18654 1 . TYR 50 50 18654 1 . GLN 51 51 18654 1 . LEU 52 52 18654 1 . GLU 53 53 18654 1 . ASN 54 54 18654 1 . TYR 55 55 18654 1 . CYS 56 56 18654 1 . ASN 57 57 18654 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 18654 _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 $sing_chain_Insulin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18654 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 18654 _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 $sing_chain_Insulin . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . . . . . . . . . . . . . . . . pPICz . . . . . . 18654 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18654 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Single Chain Insulin' '[U-100% 13C; U-100% 15N]' . . 1 $sing_chain_Insulin . . 0.9 . . mM . . . . 18654 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18654 1 3 H2O 'natural abundance' . . . . . . 7 . . % . . . . 18654 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 18654 _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' 0.1 . M 18654 1 pH 7.0 . pH 18654 1 pressure 1 . atm 18654 1 temperature 273 . K 18654 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18654 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18654 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18654 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18654 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18654 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18654 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18654 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18654 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18654 3 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 18654 _Software.ID 4 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 18654 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 18654 4 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 18654 _Software.ID 5 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18654 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18654 5 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 18654 _Software.ID 6 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 18654 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18654 6 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 18654 _Software.ID 7 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 18654 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure display' 18654 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18654 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18654 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 18654 _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 spectrometer_1 Bruker Avance . 800 . . . 18654 1 2 spectrometer_2 Bruker Avance . 700 . . . 18654 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 18654 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18654 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18654 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18654 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18654 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18654 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18654 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18654 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18654 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18654 1 10 '4D Time-shared NOESY (4D-N15,C13-edited and 4D-C13,C13-edited NOESY)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18654 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 18654 _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 . . . . . . . . . 18654 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18654 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18654 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 18654 _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 '2D 1H-15N HSQC' . . . 18654 1 2 '2D 1H-13C HSQC' . . . 18654 1 3 '3D HNCACB' . . . 18654 1 4 '3D CBCA(CO)NH' . . . 18654 1 5 '3D HNCO' . . . 18654 1 6 '3D C(CO)NH' . . . 18654 1 7 '3D H(CCO)NH' . . . 18654 1 8 '3D HCCH-TOCSY' . . . 18654 1 9 '3D 1H-15N NOESY' . . . 18654 1 10 '4D Time-shared NOESY (4D-N15,C13-edited and 4D-C13,C13-edited NOESY)' . . . 18654 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 PHE HA H 1 4.5200 . . . . . . A 1 PHE HA . 18654 1 2 . 1 1 1 1 PHE HB2 H 1 3.0500 . . . . . . A 1 PHE HB2 . 18654 1 3 . 1 1 1 1 PHE HB3 H 1 3.0500 . . . . . . A 1 PHE HB3 . 18654 1 4 . 1 1 1 1 PHE HD1 H 1 7.1200 . . . . . . A 1 PHE HD1 . 18654 1 5 . 1 1 1 1 PHE HD2 H 1 7.1200 . . . . . . A 1 PHE HD2 . 18654 1 6 . 1 1 1 1 PHE HE1 H 1 7.1400 . . . . . . A 1 PHE HE1 . 18654 1 7 . 1 1 1 1 PHE HE2 H 1 7.1400 . . . . . . A 1 PHE HE2 . 18654 1 8 . 1 1 1 1 PHE HZ H 1 7.2000 . . . . . . A 1 PHE HZ . 18654 1 9 . 1 1 1 1 PHE CA C 13 57.5400 . . . . . . A 1 PHE CA . 18654 1 10 . 1 1 1 1 PHE CB C 13 39.2400 . . . . . . A 1 PHE CB . 18654 1 11 . 1 1 1 1 PHE CD1 C 13 131.7700 . . . . . . A 1 PHE CD1 . 18654 1 12 . 1 1 1 1 PHE CD2 C 13 131.7700 . . . . . . A 1 PHE CD2 . 18654 1 13 . 1 1 1 1 PHE CE1 C 13 129.9500 . . . . . . A 1 PHE CE1 . 18654 1 14 . 1 1 1 1 PHE CE2 C 13 129.9500 . . . . . . A 1 PHE CE2 . 18654 1 15 . 1 1 1 1 PHE CZ C 13 129.8400 . . . . . . A 1 PHE CZ . 18654 1 16 . 1 1 2 2 VAL H H 1 7.6400 . . . . . . A 2 VAL H . 18654 1 17 . 1 1 2 2 VAL HA H 1 4.0020 . . . . . . A 2 VAL HA . 18654 1 18 . 1 1 2 2 VAL HB H 1 1.9480 . . . . . . A 2 VAL HB . 18654 1 19 . 1 1 2 2 VAL HG11 H 1 0.8100 . . . . . . A 2 VAL HG11 . 18654 1 20 . 1 1 2 2 VAL HG12 H 1 0.8100 . . . . . . A 2 VAL HG12 . 18654 1 21 . 1 1 2 2 VAL HG13 H 1 0.8100 . . . . . . A 2 VAL HG13 . 18654 1 22 . 1 1 2 2 VAL HG21 H 1 0.8200 . . . . . . A 2 VAL HG21 . 18654 1 23 . 1 1 2 2 VAL HG22 H 1 0.8200 . . . . . . A 2 VAL HG22 . 18654 1 24 . 1 1 2 2 VAL HG23 H 1 0.8200 . . . . . . A 2 VAL HG23 . 18654 1 25 . 1 1 2 2 VAL CA C 13 62.2900 . . . . . . A 2 VAL CA . 18654 1 26 . 1 1 2 2 VAL CB C 13 32.6900 . . . . . . A 2 VAL CB . 18654 1 27 . 1 1 2 2 VAL CG1 C 13 21.1700 . . . . . . A 2 VAL CG1 . 18654 1 28 . 1 1 2 2 VAL CG2 C 13 20.6700 . . . . . . A 2 VAL CG2 . 18654 1 29 . 1 1 2 2 VAL N N 15 120.1900 . . . . . . A 2 VAL N . 18654 1 30 . 1 1 3 3 ASN H H 1 8.5400 . . . . . . A 3 ASN H . 18654 1 31 . 1 1 3 3 ASN HA H 1 4.4980 . . . . . . A 3 ASN HA . 18654 1 32 . 1 1 3 3 ASN HB2 H 1 2.6800 . . . . . . A 3 ASN HB2 . 18654 1 33 . 1 1 3 3 ASN HB3 H 1 2.8200 . . . . . . A 3 ASN HB3 . 18654 1 34 . 1 1 3 3 ASN HD21 H 1 7.5700 . . . . . . A 3 ASN HD21 . 18654 1 35 . 1 1 3 3 ASN HD22 H 1 6.8300 . . . . . . A 3 ASN HD22 . 18654 1 36 . 1 1 3 3 ASN CA C 13 53.4600 . . . . . . A 3 ASN CA . 18654 1 37 . 1 1 3 3 ASN CB C 13 38.3800 . . . . . . A 3 ASN CB . 18654 1 38 . 1 1 3 3 ASN N N 15 121.6900 . . . . . . A 3 ASN N . 18654 1 39 . 1 1 3 3 ASN ND2 N 15 112.3300 . . . . . . A 3 ASN ND2 . 18654 1 40 . 1 1 4 4 GLN H H 1 8.0800 . . . . . . A 4 GLN H . 18654 1 41 . 1 1 4 4 GLN HA H 1 4.4700 . . . . . . A 4 GLN HA . 18654 1 42 . 1 1 4 4 GLN HB2 H 1 2.0800 . . . . . . A 4 GLN HB2 . 18654 1 43 . 1 1 4 4 GLN HB3 H 1 1.8500 . . . . . . A 4 GLN HB3 . 18654 1 44 . 1 1 4 4 GLN HG2 H 1 2.1900 . . . . . . A 4 GLN HG2 . 18654 1 45 . 1 1 4 4 GLN HG3 H 1 2.1900 . . . . . . A 4 GLN HG3 . 18654 1 46 . 1 1 4 4 GLN HE21 H 1 7.3700 . . . . . . A 4 GLN HE21 . 18654 1 47 . 1 1 4 4 GLN HE22 H 1 6.8100 . . . . . . A 4 GLN HE22 . 18654 1 48 . 1 1 4 4 GLN CA C 13 54.7200 . . . . . . A 4 GLN CA . 18654 1 49 . 1 1 4 4 GLN CB C 13 31.3600 . . . . . . A 4 GLN CB . 18654 1 50 . 1 1 4 4 GLN CG C 13 33.2400 . . . . . . A 4 GLN CG . 18654 1 51 . 1 1 4 4 GLN N N 15 117.3600 . . . . . . A 4 GLN N . 18654 1 52 . 1 1 4 4 GLN NE2 N 15 112.0400 . . . . . . A 4 GLN NE2 . 18654 1 53 . 1 1 5 5 HIS H H 1 8.5200 . . . . . . A 5 HIS H . 18654 1 54 . 1 1 5 5 HIS HA H 1 4.4100 . . . . . . A 5 HIS HA . 18654 1 55 . 1 1 5 5 HIS HB2 H 1 3.1300 . . . . . . A 5 HIS HB2 . 18654 1 56 . 1 1 5 5 HIS HB3 H 1 3.4600 . . . . . . A 5 HIS HB3 . 18654 1 57 . 1 1 5 5 HIS CA C 13 57.4100 . . . . . . A 5 HIS CA . 18654 1 58 . 1 1 5 5 HIS CB C 13 28.9300 . . . . . . A 5 HIS CB . 18654 1 59 . 1 1 5 5 HIS CD2 C 13 119.1000 . . . . . . A 5 HIS CD2 . 18654 1 60 . 1 1 5 5 HIS CE1 C 13 136.6900 . . . . . . A 5 HIS CE1 . 18654 1 61 . 1 1 5 5 HIS N N 15 119.7300 . . . . . . A 5 HIS N . 18654 1 62 . 1 1 6 6 LEU H H 1 8.9900 . . . . . . A 6 LEU H . 18654 1 63 . 1 1 6 6 LEU HA H 1 4.5500 . . . . . . A 6 LEU HA . 18654 1 64 . 1 1 6 6 LEU HB2 H 1 1.7000 . . . . . . A 6 LEU HB2 . 18654 1 65 . 1 1 6 6 LEU HB3 H 1 0.6900 . . . . . . A 6 LEU HB3 . 18654 1 66 . 1 1 6 6 LEU HG H 1 1.5750 . . . . . . A 6 LEU HG . 18654 1 67 . 1 1 6 6 LEU HD11 H 1 0.7000 . . . . . . A 6 LEU HD11 . 18654 1 68 . 1 1 6 6 LEU HD12 H 1 0.7000 . . . . . . A 6 LEU HD12 . 18654 1 69 . 1 1 6 6 LEU HD13 H 1 0.7000 . . . . . . A 6 LEU HD13 . 18654 1 70 . 1 1 6 6 LEU HD21 H 1 0.8000 . . . . . . A 6 LEU HD21 . 18654 1 71 . 1 1 6 6 LEU HD22 H 1 0.8000 . . . . . . A 6 LEU HD22 . 18654 1 72 . 1 1 6 6 LEU HD23 H 1 0.8000 . . . . . . A 6 LEU HD23 . 18654 1 73 . 1 1 6 6 LEU CA C 13 53.7800 . . . . . . A 6 LEU CA . 18654 1 74 . 1 1 6 6 LEU CB C 13 44.8000 . . . . . . A 6 LEU CB . 18654 1 75 . 1 1 6 6 LEU CG C 13 25.6500 . . . . . . A 6 LEU CG . 18654 1 76 . 1 1 6 6 LEU CD1 C 13 23.9800 . . . . . . A 6 LEU CD1 . 18654 1 77 . 1 1 6 6 LEU CD2 C 13 26.3000 . . . . . . A 6 LEU CD2 . 18654 1 78 . 1 1 6 6 LEU N N 15 127.1100 . . . . . . A 6 LEU N . 18654 1 79 . 1 1 7 7 CYS H H 1 8.7300 . . . . . . A 7 CYS H . 18654 1 80 . 1 1 7 7 CYS HA H 1 4.9400 . . . . . . A 7 CYS HA . 18654 1 81 . 1 1 7 7 CYS HB2 H 1 3.1600 . . . . . . A 7 CYS HB2 . 18654 1 82 . 1 1 7 7 CYS HB3 H 1 2.9100 . . . . . . A 7 CYS HB3 . 18654 1 83 . 1 1 7 7 CYS CA C 13 53.7800 . . . . . . A 7 CYS CA . 18654 1 84 . 1 1 7 7 CYS CB C 13 47.7000 . . . . . . A 7 CYS CB . 18654 1 85 . 1 1 7 7 CYS N N 15 119.6200 . . . . . . A 7 CYS N . 18654 1 86 . 1 1 8 8 GLY H H 1 9.4600 . . . . . . A 8 GLY H . 18654 1 87 . 1 1 8 8 GLY HA2 H 1 3.9500 . . . . . . A 8 GLY HA2 . 18654 1 88 . 1 1 8 8 GLY HA3 H 1 3.8200 . . . . . . A 8 GLY HA3 . 18654 1 89 . 1 1 8 8 GLY CA C 13 46.6100 . . . . . . A 8 GLY CA . 18654 1 90 . 1 1 8 8 GLY N N 15 112.6300 . . . . . . A 8 GLY N . 18654 1 91 . 1 1 9 9 SER HA H 1 4.0500 . . . . . . A 9 SER HA . 18654 1 92 . 1 1 9 9 SER HB2 H 1 4.0000 . . . . . . A 9 SER HB2 . 18654 1 93 . 1 1 9 9 SER HB3 H 1 3.8800 . . . . . . A 9 SER HB3 . 18654 1 94 . 1 1 9 9 SER CA C 13 61.3400 . . . . . . A 9 SER CA . 18654 1 95 . 1 1 9 9 SER CB C 13 62.5200 . . . . . . A 9 SER CB . 18654 1 96 . 1 1 10 10 ASP H H 1 7.8900 . . . . . . A 10 ASP H . 18654 1 97 . 1 1 10 10 ASP HA H 1 4.3400 . . . . . . A 10 ASP HA . 18654 1 98 . 1 1 10 10 ASP HB2 H 1 2.6200 . . . . . . A 10 ASP HB2 . 18654 1 99 . 1 1 10 10 ASP HB3 H 1 2.9600 . . . . . . A 10 ASP HB3 . 18654 1 100 . 1 1 10 10 ASP CA C 13 57.0000 . . . . . . A 10 ASP CA . 18654 1 101 . 1 1 10 10 ASP CB C 13 39.8200 . . . . . . A 10 ASP CB . 18654 1 102 . 1 1 10 10 ASP N N 15 120.9000 . . . . . . A 10 ASP N . 18654 1 103 . 1 1 11 11 LEU H H 1 6.8200 . . . . . . A 11 LEU H . 18654 1 104 . 1 1 11 11 LEU HA H 1 3.8200 . . . . . . A 11 LEU HA . 18654 1 105 . 1 1 11 11 LEU HB2 H 1 1.7800 . . . . . . A 11 LEU HB2 . 18654 1 106 . 1 1 11 11 LEU HB3 H 1 1.0800 . . . . . . A 11 LEU HB3 . 18654 1 107 . 1 1 11 11 LEU HG H 1 1.1700 . . . . . . A 11 LEU HG . 18654 1 108 . 1 1 11 11 LEU HD11 H 1 0.6050 . . . . . . A 11 LEU HD11 . 18654 1 109 . 1 1 11 11 LEU HD12 H 1 0.6050 . . . . . . A 11 LEU HD12 . 18654 1 110 . 1 1 11 11 LEU HD13 H 1 0.6050 . . . . . . A 11 LEU HD13 . 18654 1 111 . 1 1 11 11 LEU HD21 H 1 0.7200 . . . . . . A 11 LEU HD21 . 18654 1 112 . 1 1 11 11 LEU HD22 H 1 0.7200 . . . . . . A 11 LEU HD22 . 18654 1 113 . 1 1 11 11 LEU HD23 H 1 0.7200 . . . . . . A 11 LEU HD23 . 18654 1 114 . 1 1 11 11 LEU CA C 13 57.4000 . . . . . . A 11 LEU CA . 18654 1 115 . 1 1 11 11 LEU CB C 13 40.3000 . . . . . . A 11 LEU CB . 18654 1 116 . 1 1 11 11 LEU CG C 13 27.0000 . . . . . . A 11 LEU CG . 18654 1 117 . 1 1 11 11 LEU CD1 C 13 22.3300 . . . . . . A 11 LEU CD1 . 18654 1 118 . 1 1 11 11 LEU CD2 C 13 25.4000 . . . . . . A 11 LEU CD2 . 18654 1 119 . 1 1 11 11 LEU N N 15 121.4100 . . . . . . A 11 LEU N . 18654 1 120 . 1 1 12 12 VAL H H 1 6.9200 . . . . . . A 12 VAL H . 18654 1 121 . 1 1 12 12 VAL HA H 1 3.0800 . . . . . . A 12 VAL HA . 18654 1 122 . 1 1 12 12 VAL HB H 1 1.9900 . . . . . . A 12 VAL HB . 18654 1 123 . 1 1 12 12 VAL HG11 H 1 0.9300 . . . . . . A 12 VAL HG11 . 18654 1 124 . 1 1 12 12 VAL HG12 H 1 0.9300 . . . . . . A 12 VAL HG12 . 18654 1 125 . 1 1 12 12 VAL HG13 H 1 0.9300 . . . . . . A 12 VAL HG13 . 18654 1 126 . 1 1 12 12 VAL HG21 H 1 0.7300 . . . . . . A 12 VAL HG21 . 18654 1 127 . 1 1 12 12 VAL HG22 H 1 0.7300 . . . . . . A 12 VAL HG22 . 18654 1 128 . 1 1 12 12 VAL HG23 H 1 0.7300 . . . . . . A 12 VAL HG23 . 18654 1 129 . 1 1 12 12 VAL CA C 13 66.7200 . . . . . . A 12 VAL CA . 18654 1 130 . 1 1 12 12 VAL CB C 13 31.6500 . . . . . . A 12 VAL CB . 18654 1 131 . 1 1 12 12 VAL CG1 C 13 21.7100 . . . . . . A 12 VAL CG1 . 18654 1 132 . 1 1 12 12 VAL CG2 C 13 22.2600 . . . . . . A 12 VAL CG2 . 18654 1 133 . 1 1 12 12 VAL N N 15 117.3600 . . . . . . A 12 VAL N . 18654 1 134 . 1 1 13 13 GLU H H 1 7.9200 . . . . . . A 13 GLU H . 18654 1 135 . 1 1 13 13 GLU HA H 1 4.0200 . . . . . . A 13 GLU HA . 18654 1 136 . 1 1 13 13 GLU HB2 H 1 2.0200 . . . . . . A 13 GLU HB2 . 18654 1 137 . 1 1 13 13 GLU HB3 H 1 2.0200 . . . . . . A 13 GLU HB3 . 18654 1 138 . 1 1 13 13 GLU HG2 H 1 2.2700 . . . . . . A 13 GLU HG2 . 18654 1 139 . 1 1 13 13 GLU HG3 H 1 2.4200 . . . . . . A 13 GLU HG3 . 18654 1 140 . 1 1 13 13 GLU CA C 13 59.4200 . . . . . . A 13 GLU CA . 18654 1 141 . 1 1 13 13 GLU CB C 13 29.4300 . . . . . . A 13 GLU CB . 18654 1 142 . 1 1 13 13 GLU CG C 13 36.4500 . . . . . . A 13 GLU CG . 18654 1 143 . 1 1 13 13 GLU N N 15 117.1200 . . . . . . A 13 GLU N . 18654 1 144 . 1 1 14 14 ALA H H 1 7.5100 . . . . . . A 14 ALA H . 18654 1 145 . 1 1 14 14 ALA HA H 1 3.9400 . . . . . . A 14 ALA HA . 18654 1 146 . 1 1 14 14 ALA HB1 H 1 1.2300 . . . . . . A 14 ALA HB1 . 18654 1 147 . 1 1 14 14 ALA HB2 H 1 1.2300 . . . . . . A 14 ALA HB2 . 18654 1 148 . 1 1 14 14 ALA HB3 H 1 1.2300 . . . . . . A 14 ALA HB3 . 18654 1 149 . 1 1 14 14 ALA CA C 13 55.1700 . . . . . . A 14 ALA CA . 18654 1 150 . 1 1 14 14 ALA CB C 13 18.8200 . . . . . . A 14 ALA CB . 18654 1 151 . 1 1 14 14 ALA N N 15 121.6500 . . . . . . A 14 ALA N . 18654 1 152 . 1 1 15 15 LEU H H 1 7.8700 . . . . . . A 15 LEU H . 18654 1 153 . 1 1 15 15 LEU HA H 1 3.6100 . . . . . . A 15 LEU HA . 18654 1 154 . 1 1 15 15 LEU HB2 H 1 0.9000 . . . . . . A 15 LEU HB2 . 18654 1 155 . 1 1 15 15 LEU HB3 H 1 -0.0300 . . . . . . A 15 LEU HB3 . 18654 1 156 . 1 1 15 15 LEU HG H 1 1.2200 . . . . . . A 15 LEU HG . 18654 1 157 . 1 1 15 15 LEU HD11 H 1 0.1800 . . . . . . A 15 LEU HD11 . 18654 1 158 . 1 1 15 15 LEU HD12 H 1 0.1800 . . . . . . A 15 LEU HD12 . 18654 1 159 . 1 1 15 15 LEU HD13 H 1 0.1800 . . . . . . A 15 LEU HD13 . 18654 1 160 . 1 1 15 15 LEU HD21 H 1 0.4800 . . . . . . A 15 LEU HD21 . 18654 1 161 . 1 1 15 15 LEU HD22 H 1 0.4800 . . . . . . A 15 LEU HD22 . 18654 1 162 . 1 1 15 15 LEU HD23 H 1 0.4800 . . . . . . A 15 LEU HD23 . 18654 1 163 . 1 1 15 15 LEU CA C 13 57.5700 . . . . . . A 15 LEU CA . 18654 1 164 . 1 1 15 15 LEU CB C 13 40.0300 . . . . . . A 15 LEU CB . 18654 1 165 . 1 1 15 15 LEU CG C 13 26.6900 . . . . . . A 15 LEU CG . 18654 1 166 . 1 1 15 15 LEU CD1 C 13 25.6600 . . . . . . A 15 LEU CD1 . 18654 1 167 . 1 1 15 15 LEU CD2 C 13 23.9700 . . . . . . A 15 LEU CD2 . 18654 1 168 . 1 1 15 15 LEU N N 15 118.5400 . . . . . . A 15 LEU N . 18654 1 169 . 1 1 16 16 TYR H H 1 8.0800 . . . . . . A 16 TYR H . 18654 1 170 . 1 1 16 16 TYR HA H 1 4.3000 . . . . . . A 16 TYR HA . 18654 1 171 . 1 1 16 16 TYR HB2 H 1 3.1100 . . . . . . A 16 TYR HB2 . 18654 1 172 . 1 1 16 16 TYR HB3 H 1 3.1100 . . . . . . A 16 TYR HB3 . 18654 1 173 . 1 1 16 16 TYR HD1 H 1 7.2200 . . . . . . A 16 TYR HD1 . 18654 1 174 . 1 1 16 16 TYR HD2 H 1 7.2200 . . . . . . A 16 TYR HD2 . 18654 1 175 . 1 1 16 16 TYR HE1 H 1 6.7800 . . . . . . A 16 TYR HE1 . 18654 1 176 . 1 1 16 16 TYR HE2 H 1 6.7800 . . . . . . A 16 TYR HE2 . 18654 1 177 . 1 1 16 16 TYR CA C 13 61.8300 . . . . . . A 16 TYR CA . 18654 1 178 . 1 1 16 16 TYR CB C 13 37.8900 . . . . . . A 16 TYR CB . 18654 1 179 . 1 1 16 16 TYR CD1 C 13 133.2200 . . . . . . A 16 TYR CD1 . 18654 1 180 . 1 1 16 16 TYR CD2 C 13 133.2200 . . . . . . A 16 TYR CD2 . 18654 1 181 . 1 1 16 16 TYR CE1 C 13 118.1900 . . . . . . A 16 TYR CE1 . 18654 1 182 . 1 1 16 16 TYR CE2 C 13 118.1900 . . . . . . A 16 TYR CE2 . 18654 1 183 . 1 1 16 16 TYR N N 15 119.4700 . . . . . . A 16 TYR N . 18654 1 184 . 1 1 17 17 LEU H H 1 7.6100 . . . . . . A 17 LEU H . 18654 1 185 . 1 1 17 17 LEU HA H 1 4.0300 . . . . . . A 17 LEU HA . 18654 1 186 . 1 1 17 17 LEU HB2 H 1 1.8700 . . . . . . A 17 LEU HB2 . 18654 1 187 . 1 1 17 17 LEU HB3 H 1 1.7300 . . . . . . A 17 LEU HB3 . 18654 1 188 . 1 1 17 17 LEU HG H 1 1.7500 . . . . . . A 17 LEU HG . 18654 1 189 . 1 1 17 17 LEU HD11 H 1 0.9400 . . . . . . A 17 LEU HD11 . 18654 1 190 . 1 1 17 17 LEU HD12 H 1 0.9400 . . . . . . A 17 LEU HD12 . 18654 1 191 . 1 1 17 17 LEU HD13 H 1 0.9400 . . . . . . A 17 LEU HD13 . 18654 1 192 . 1 1 17 17 LEU HD21 H 1 0.9000 . . . . . . A 17 LEU HD21 . 18654 1 193 . 1 1 17 17 LEU HD22 H 1 0.9000 . . . . . . A 17 LEU HD22 . 18654 1 194 . 1 1 17 17 LEU HD23 H 1 0.9000 . . . . . . A 17 LEU HD23 . 18654 1 195 . 1 1 17 17 LEU CA C 13 57.6900 . . . . . . A 17 LEU CA . 18654 1 196 . 1 1 17 17 LEU CB C 13 41.9800 . . . . . . A 17 LEU CB . 18654 1 197 . 1 1 17 17 LEU CG C 13 26.9800 . . . . . . A 17 LEU CG . 18654 1 198 . 1 1 17 17 LEU CD1 C 13 24.7800 . . . . . . A 17 LEU CD1 . 18654 1 199 . 1 1 17 17 LEU CD2 C 13 23.9600 . . . . . . A 17 LEU CD2 . 18654 1 200 . 1 1 17 17 LEU N N 15 119.7200 . . . . . . A 17 LEU N . 18654 1 201 . 1 1 18 18 VAL H H 1 8.3800 . . . . . . A 18 VAL H . 18654 1 202 . 1 1 18 18 VAL HA H 1 3.7300 . . . . . . A 18 VAL HA . 18654 1 203 . 1 1 18 18 VAL HB H 1 1.9200 . . . . . . A 18 VAL HB . 18654 1 204 . 1 1 18 18 VAL HG11 H 1 0.9600 . . . . . . A 18 VAL HG11 . 18654 1 205 . 1 1 18 18 VAL HG12 H 1 0.9600 . . . . . . A 18 VAL HG12 . 18654 1 206 . 1 1 18 18 VAL HG13 H 1 0.9600 . . . . . . A 18 VAL HG13 . 18654 1 207 . 1 1 18 18 VAL HG21 H 1 0.8140 . . . . . . A 18 VAL HG21 . 18654 1 208 . 1 1 18 18 VAL HG22 H 1 0.8140 . . . . . . A 18 VAL HG22 . 18654 1 209 . 1 1 18 18 VAL HG23 H 1 0.8140 . . . . . . A 18 VAL HG23 . 18654 1 210 . 1 1 18 18 VAL CA C 13 65.5500 . . . . . . A 18 VAL CA . 18654 1 211 . 1 1 18 18 VAL CB C 13 32.7800 . . . . . . A 18 VAL CB . 18654 1 212 . 1 1 18 18 VAL CG1 C 13 22.9900 . . . . . . A 18 VAL CG1 . 18654 1 213 . 1 1 18 18 VAL CG2 C 13 21.4500 . . . . . . A 18 VAL CG2 . 18654 1 214 . 1 1 18 18 VAL N N 15 118.0600 . . . . . . A 18 VAL N . 18654 1 215 . 1 1 19 19 CYS H H 1 8.7600 . . . . . . A 19 CYS H . 18654 1 216 . 1 1 19 19 CYS HA H 1 4.7700 . . . . . . A 19 CYS HA . 18654 1 217 . 1 1 19 19 CYS HB2 H 1 2.8600 . . . . . . A 19 CYS HB2 . 18654 1 218 . 1 1 19 19 CYS HB3 H 1 3.2200 . . . . . . A 19 CYS HB3 . 18654 1 219 . 1 1 19 19 CYS CA C 13 53.9400 . . . . . . A 19 CYS CA . 18654 1 220 . 1 1 19 19 CYS CB C 13 36.4200 . . . . . . A 19 CYS CB . 18654 1 221 . 1 1 19 19 CYS N N 15 115.5800 . . . . . . A 19 CYS N . 18654 1 222 . 1 1 20 20 GLY H H 1 7.6700 . . . . . . A 20 GLY H . 18654 1 223 . 1 1 20 20 GLY HA2 H 1 3.9500 . . . . . . A 20 GLY HA2 . 18654 1 224 . 1 1 20 20 GLY HA3 H 1 3.8100 . . . . . . A 20 GLY HA3 . 18654 1 225 . 1 1 20 20 GLY CA C 13 46.9000 . . . . . . A 20 GLY CA . 18654 1 226 . 1 1 20 20 GLY N N 15 108.6500 . . . . . . A 20 GLY N . 18654 1 227 . 1 1 21 21 GLU H H 1 9.1000 . . . . . . A 21 GLU H . 18654 1 228 . 1 1 21 21 GLU HA H 1 4.1300 . . . . . . A 21 GLU HA . 18654 1 229 . 1 1 21 21 GLU HB2 H 1 2.0000 . . . . . . A 21 GLU HB2 . 18654 1 230 . 1 1 21 21 GLU HB3 H 1 2.1600 . . . . . . A 21 GLU HB3 . 18654 1 231 . 1 1 21 21 GLU HG2 H 1 2.3300 . . . . . . A 21 GLU HG2 . 18654 1 232 . 1 1 21 21 GLU HG3 H 1 2.3300 . . . . . . A 21 GLU HG3 . 18654 1 233 . 1 1 21 21 GLU CA C 13 57.9700 . . . . . . A 21 GLU CA . 18654 1 234 . 1 1 21 21 GLU CB C 13 29.4800 . . . . . . A 21 GLU CB . 18654 1 235 . 1 1 21 21 GLU CG C 13 36.2800 . . . . . . A 21 GLU CG . 18654 1 236 . 1 1 21 21 GLU N N 15 125.0400 . . . . . . A 21 GLU N . 18654 1 237 . 1 1 22 22 ARG H H 1 8.0800 . . . . . . A 22 ARG H . 18654 1 238 . 1 1 22 22 ARG HA H 1 4.1280 . . . . . . A 22 ARG HA . 18654 1 239 . 1 1 22 22 ARG HB2 H 1 2.1500 . . . . . . A 22 ARG HB2 . 18654 1 240 . 1 1 22 22 ARG HB3 H 1 2.0400 . . . . . . A 22 ARG HB3 . 18654 1 241 . 1 1 22 22 ARG HG2 H 1 1.8400 . . . . . . A 22 ARG HG2 . 18654 1 242 . 1 1 22 22 ARG HG3 H 1 1.8400 . . . . . . A 22 ARG HG3 . 18654 1 243 . 1 1 22 22 ARG HD2 H 1 3.3500 . . . . . . A 22 ARG HD2 . 18654 1 244 . 1 1 22 22 ARG HD3 H 1 3.2800 . . . . . . A 22 ARG HD3 . 18654 1 245 . 1 1 22 22 ARG CA C 13 58.1500 . . . . . . A 22 ARG CA . 18654 1 246 . 1 1 22 22 ARG CB C 13 31.2600 . . . . . . A 22 ARG CB . 18654 1 247 . 1 1 22 22 ARG CG C 13 27.2000 . . . . . . A 22 ARG CG . 18654 1 248 . 1 1 22 22 ARG CD C 13 44.2400 . . . . . . A 22 ARG CD . 18654 1 249 . 1 1 22 22 ARG N N 15 118.2400 . . . . . . A 22 ARG N . 18654 1 250 . 1 1 23 23 GLY H H 1 7.2700 . . . . . . A 23 GLY H . 18654 1 251 . 1 1 23 23 GLY HA2 H 1 4.0500 . . . . . . A 23 GLY HA2 . 18654 1 252 . 1 1 23 23 GLY HA3 H 1 3.7900 . . . . . . A 23 GLY HA3 . 18654 1 253 . 1 1 23 23 GLY CA C 13 44.7400 . . . . . . A 23 GLY CA . 18654 1 254 . 1 1 23 23 GLY N N 15 103.0900 . . . . . . A 23 GLY N . 18654 1 255 . 1 1 24 24 PHE H H 1 7.5700 . . . . . . A 24 PHE H . 18654 1 256 . 1 1 24 24 PHE HA H 1 5.0200 . . . . . . A 24 PHE HA . 18654 1 257 . 1 1 24 24 PHE HB2 H 1 3.3200 . . . . . . A 24 PHE HB2 . 18654 1 258 . 1 1 24 24 PHE HB3 H 1 2.8200 . . . . . . A 24 PHE HB3 . 18654 1 259 . 1 1 24 24 PHE HD1 H 1 6.6600 . . . . . . A 24 PHE HD1 . 18654 1 260 . 1 1 24 24 PHE HD2 H 1 6.6600 . . . . . . A 24 PHE HD2 . 18654 1 261 . 1 1 24 24 PHE HE1 H 1 6.8400 . . . . . . A 24 PHE HE1 . 18654 1 262 . 1 1 24 24 PHE HE2 H 1 6.8400 . . . . . . A 24 PHE HE2 . 18654 1 263 . 1 1 24 24 PHE HZ H 1 6.8950 . . . . . . A 24 PHE HZ . 18654 1 264 . 1 1 24 24 PHE CA C 13 56.1700 . . . . . . A 24 PHE CA . 18654 1 265 . 1 1 24 24 PHE CB C 13 41.6800 . . . . . . A 24 PHE CB . 18654 1 266 . 1 1 24 24 PHE CD1 C 13 132.4900 . . . . . . A 24 PHE CD1 . 18654 1 267 . 1 1 24 24 PHE CD2 C 13 132.4900 . . . . . . A 24 PHE CD2 . 18654 1 268 . 1 1 24 24 PHE CE1 C 13 130.8100 . . . . . . A 24 PHE CE1 . 18654 1 269 . 1 1 24 24 PHE CE2 C 13 130.8100 . . . . . . A 24 PHE CE2 . 18654 1 270 . 1 1 24 24 PHE CZ C 13 130.1700 . . . . . . A 24 PHE CZ . 18654 1 271 . 1 1 24 24 PHE N N 15 113.8100 . . . . . . A 24 PHE N . 18654 1 272 . 1 1 25 25 PHE H H 1 8.4300 . . . . . . A 25 PHE H . 18654 1 273 . 1 1 25 25 PHE HA H 1 4.7750 . . . . . . A 25 PHE HA . 18654 1 274 . 1 1 25 25 PHE HB2 H 1 3.1300 . . . . . . A 25 PHE HB2 . 18654 1 275 . 1 1 25 25 PHE HB3 H 1 3.1300 . . . . . . A 25 PHE HB3 . 18654 1 276 . 1 1 25 25 PHE HD1 H 1 7.2200 . . . . . . A 25 PHE HD1 . 18654 1 277 . 1 1 25 25 PHE HD2 H 1 7.2200 . . . . . . A 25 PHE HD2 . 18654 1 278 . 1 1 25 25 PHE HE1 H 1 7.2300 . . . . . . A 25 PHE HE1 . 18654 1 279 . 1 1 25 25 PHE HE2 H 1 7.2300 . . . . . . A 25 PHE HE2 . 18654 1 280 . 1 1 25 25 PHE HZ H 1 7.2100 . . . . . . A 25 PHE HZ . 18654 1 281 . 1 1 25 25 PHE CA C 13 56.7400 . . . . . . A 25 PHE CA . 18654 1 282 . 1 1 25 25 PHE CB C 13 40.3000 . . . . . . A 25 PHE CB . 18654 1 283 . 1 1 25 25 PHE CD1 C 13 132.3900 . . . . . . A 25 PHE CD1 . 18654 1 284 . 1 1 25 25 PHE CD2 C 13 132.3900 . . . . . . A 25 PHE CD2 . 18654 1 285 . 1 1 25 25 PHE CE1 C 13 131.3300 . . . . . . A 25 PHE CE1 . 18654 1 286 . 1 1 25 25 PHE CE2 C 13 131.3300 . . . . . . A 25 PHE CE2 . 18654 1 287 . 1 1 25 25 PHE CZ C 13 129.9200 . . . . . . A 25 PHE CZ . 18654 1 288 . 1 1 25 25 PHE N N 15 118.5400 . . . . . . A 25 PHE N . 18654 1 289 . 1 1 26 26 TYR HA H 1 4.5700 . . . . . . A 26 TYR HA . 18654 1 290 . 1 1 26 26 TYR HB2 H 1 2.8900 . . . . . . A 26 TYR HB2 . 18654 1 291 . 1 1 26 26 TYR HB3 H 1 2.8900 . . . . . . A 26 TYR HB3 . 18654 1 292 . 1 1 26 26 TYR HD1 H 1 6.9100 . . . . . . A 26 TYR HD1 . 18654 1 293 . 1 1 26 26 TYR HD2 H 1 6.9100 . . . . . . A 26 TYR HD2 . 18654 1 294 . 1 1 26 26 TYR HE1 H 1 6.6200 . . . . . . A 26 TYR HE1 . 18654 1 295 . 1 1 26 26 TYR HE2 H 1 6.6200 . . . . . . A 26 TYR HE2 . 18654 1 296 . 1 1 26 26 TYR CA C 13 58.4700 . . . . . . A 26 TYR CA . 18654 1 297 . 1 1 26 26 TYR CB C 13 40.2600 . . . . . . A 26 TYR CB . 18654 1 298 . 1 1 26 26 TYR CD1 C 13 132.8700 . . . . . . A 26 TYR CD1 . 18654 1 299 . 1 1 26 26 TYR CD2 C 13 132.8700 . . . . . . A 26 TYR CD2 . 18654 1 300 . 1 1 26 26 TYR CE1 C 13 117.9400 . . . . . . A 26 TYR CE1 . 18654 1 301 . 1 1 26 26 TYR CE2 C 13 117.9400 . . . . . . A 26 TYR CE2 . 18654 1 302 . 1 1 27 27 THR H H 1 7.6000 . . . . . . A 27 THR H . 18654 1 303 . 1 1 27 27 THR HA H 1 4.2700 . . . . . . A 27 THR HA . 18654 1 304 . 1 1 27 27 THR HB H 1 4.0100 . . . . . . A 27 THR HB . 18654 1 305 . 1 1 27 27 THR HG21 H 1 1.0200 . . . . . . A 27 THR HG21 . 18654 1 306 . 1 1 27 27 THR HG22 H 1 1.0200 . . . . . . A 27 THR HG22 . 18654 1 307 . 1 1 27 27 THR HG23 H 1 1.0200 . . . . . . A 27 THR HG23 . 18654 1 308 . 1 1 27 27 THR CA C 13 60.9700 . . . . . . A 27 THR CA . 18654 1 309 . 1 1 27 27 THR CB C 13 70.2300 . . . . . . A 27 THR CB . 18654 1 310 . 1 1 27 27 THR CG2 C 13 21.6800 . . . . . . A 27 THR CG2 . 18654 1 311 . 1 1 27 27 THR N N 15 113.5200 . . . . . . A 27 THR N . 18654 1 312 . 1 1 28 28 ASP H H 1 8.4500 . . . . . . A 28 ASP H . 18654 1 313 . 1 1 28 28 ASP HA H 1 4.7200 . . . . . . A 28 ASP HA . 18654 1 314 . 1 1 28 28 ASP HB2 H 1 2.7400 . . . . . . A 28 ASP HB2 . 18654 1 315 . 1 1 28 28 ASP HB3 H 1 2.5600 . . . . . . A 28 ASP HB3 . 18654 1 316 . 1 1 28 28 ASP CA C 13 52.2400 . . . . . . A 28 ASP CA . 18654 1 317 . 1 1 28 28 ASP CB C 13 41.7700 . . . . . . A 28 ASP CB . 18654 1 318 . 1 1 28 28 ASP N N 15 124.0800 . . . . . . A 28 ASP N . 18654 1 319 . 1 1 29 29 PRO HA H 1 4.3760 . . . . . . A 29 PRO HA . 18654 1 320 . 1 1 29 29 PRO HB2 H 1 2.2300 . . . . . . A 29 PRO HB2 . 18654 1 321 . 1 1 29 29 PRO HB3 H 1 1.9400 . . . . . . A 29 PRO HB3 . 18654 1 322 . 1 1 29 29 PRO HG2 H 1 1.9300 . . . . . . A 29 PRO HG2 . 18654 1 323 . 1 1 29 29 PRO HG3 H 1 1.8600 . . . . . . A 29 PRO HG3 . 18654 1 324 . 1 1 29 29 PRO HD2 H 1 3.8200 . . . . . . A 29 PRO HD2 . 18654 1 325 . 1 1 29 29 PRO HD3 H 1 3.8200 . . . . . . A 29 PRO HD3 . 18654 1 326 . 1 1 29 29 PRO CA C 13 64.3200 . . . . . . A 29 PRO CA . 18654 1 327 . 1 1 29 29 PRO CB C 13 32.2400 . . . . . . A 29 PRO CB . 18654 1 328 . 1 1 29 29 PRO CG C 13 27.1900 . . . . . . A 29 PRO CG . 18654 1 329 . 1 1 29 29 PRO CD C 13 50.9800 . . . . . . A 29 PRO CD . 18654 1 330 . 1 1 30 30 THR H H 1 8.2800 . . . . . . A 30 THR H . 18654 1 331 . 1 1 30 30 THR HA H 1 4.2900 . . . . . . A 30 THR HA . 18654 1 332 . 1 1 30 30 THR HB H 1 4.2500 . . . . . . A 30 THR HB . 18654 1 333 . 1 1 30 30 THR HG21 H 1 1.1900 . . . . . . A 30 THR HG21 . 18654 1 334 . 1 1 30 30 THR HG22 H 1 1.1900 . . . . . . A 30 THR HG22 . 18654 1 335 . 1 1 30 30 THR HG23 H 1 1.1900 . . . . . . A 30 THR HG23 . 18654 1 336 . 1 1 30 30 THR CA C 13 62.7500 . . . . . . A 30 THR CA . 18654 1 337 . 1 1 30 30 THR CB C 13 69.5200 . . . . . . A 30 THR CB . 18654 1 338 . 1 1 30 30 THR CG2 C 13 21.6600 . . . . . . A 30 THR CG2 . 18654 1 339 . 1 1 30 30 THR N N 15 111.3800 . . . . . . A 30 THR N . 18654 1 340 . 1 1 31 31 GLY H H 1 8.1400 . . . . . . A 31 GLY H . 18654 1 341 . 1 1 31 31 GLY HA2 H 1 3.9700 . . . . . . A 31 GLY HA2 . 18654 1 342 . 1 1 31 31 GLY HA3 H 1 3.9700 . . . . . . A 31 GLY HA3 . 18654 1 343 . 1 1 31 31 GLY CA C 13 45.5300 . . . . . . A 31 GLY CA . 18654 1 344 . 1 1 31 31 GLY N N 15 110.3600 . . . . . . A 31 GLY N . 18654 1 345 . 1 1 32 32 GLY H H 1 8.1300 . . . . . . A 32 GLY H . 18654 1 346 . 1 1 32 32 GLY HA2 H 1 3.9500 . . . . . . A 32 GLY HA2 . 18654 1 347 . 1 1 32 32 GLY HA3 H 1 4.0100 . . . . . . A 32 GLY HA3 . 18654 1 348 . 1 1 32 32 GLY CA C 13 45.3600 . . . . . . A 32 GLY CA . 18654 1 349 . 1 1 32 32 GLY N N 15 108.2000 . . . . . . A 32 GLY N . 18654 1 350 . 1 1 33 33 GLY H H 1 8.2100 . . . . . . A 33 GLY H . 18654 1 351 . 1 1 33 33 GLY HA2 H 1 4.0600 . . . . . . A 33 GLY HA2 . 18654 1 352 . 1 1 33 33 GLY HA3 H 1 4.0600 . . . . . . A 33 GLY HA3 . 18654 1 353 . 1 1 33 33 GLY CA C 13 44.4800 . . . . . . A 33 GLY CA . 18654 1 354 . 1 1 33 33 GLY N N 15 108.8100 . . . . . . A 33 GLY N . 18654 1 355 . 1 1 34 34 PRO HA H 1 4.2400 . . . . . . A 34 PRO HA . 18654 1 356 . 1 1 34 34 PRO HB2 H 1 2.0200 . . . . . . A 34 PRO HB2 . 18654 1 357 . 1 1 34 34 PRO HB3 H 1 1.7800 . . . . . . A 34 PRO HB3 . 18654 1 358 . 1 1 34 34 PRO HG2 H 1 1.9200 . . . . . . A 34 PRO HG2 . 18654 1 359 . 1 1 34 34 PRO HG3 H 1 1.8700 . . . . . . A 34 PRO HG3 . 18654 1 360 . 1 1 34 34 PRO HD2 H 1 3.5400 . . . . . . A 34 PRO HD2 . 18654 1 361 . 1 1 34 34 PRO HD3 H 1 3.5400 . . . . . . A 34 PRO HD3 . 18654 1 362 . 1 1 34 34 PRO CA C 13 63.1900 . . . . . . A 34 PRO CA . 18654 1 363 . 1 1 34 34 PRO CB C 13 31.9700 . . . . . . A 34 PRO CB . 18654 1 364 . 1 1 34 34 PRO CG C 13 27.4200 . . . . . . A 34 PRO CG . 18654 1 365 . 1 1 34 34 PRO CD C 13 49.6800 . . . . . . A 34 PRO CD . 18654 1 366 . 1 1 35 35 ARG H H 1 8.3200 . . . . . . A 35 ARG H . 18654 1 367 . 1 1 35 35 ARG HA H 1 4.2200 . . . . . . A 35 ARG HA . 18654 1 368 . 1 1 35 35 ARG HB2 H 1 1.8200 . . . . . . A 35 ARG HB2 . 18654 1 369 . 1 1 35 35 ARG HB3 H 1 1.8200 . . . . . . A 35 ARG HB3 . 18654 1 370 . 1 1 35 35 ARG HG2 H 1 1.5900 . . . . . . A 35 ARG HG2 . 18654 1 371 . 1 1 35 35 ARG HG3 H 1 1.5900 . . . . . . A 35 ARG HG3 . 18654 1 372 . 1 1 35 35 ARG HD2 H 1 3.0900 . . . . . . A 35 ARG HD2 . 18654 1 373 . 1 1 35 35 ARG HD3 H 1 3.0100 . . . . . . A 35 ARG HD3 . 18654 1 374 . 1 1 35 35 ARG CA C 13 56.2500 . . . . . . A 35 ARG CA . 18654 1 375 . 1 1 35 35 ARG CB C 13 30.5700 . . . . . . A 35 ARG CB . 18654 1 376 . 1 1 35 35 ARG CG C 13 26.7500 . . . . . . A 35 ARG CG . 18654 1 377 . 1 1 35 35 ARG CD C 13 43.7300 . . . . . . A 35 ARG CD . 18654 1 378 . 1 1 35 35 ARG N N 15 120.6100 . . . . . . A 35 ARG N . 18654 1 379 . 1 1 36 36 ARG H H 1 8.4100 . . . . . . A 36 ARG H . 18654 1 380 . 1 1 36 36 ARG HA H 1 4.1900 . . . . . . A 36 ARG HA . 18654 1 381 . 1 1 36 36 ARG HB2 H 1 1.8200 . . . . . . A 36 ARG HB2 . 18654 1 382 . 1 1 36 36 ARG HB3 H 1 1.8200 . . . . . . A 36 ARG HB3 . 18654 1 383 . 1 1 36 36 ARG HG2 H 1 1.6200 . . . . . . A 36 ARG HG2 . 18654 1 384 . 1 1 36 36 ARG HG3 H 1 1.6500 . . . . . . A 36 ARG HG3 . 18654 1 385 . 1 1 36 36 ARG HD2 H 1 3.1800 . . . . . . A 36 ARG HD2 . 18654 1 386 . 1 1 36 36 ARG HD3 H 1 3.1800 . . . . . . A 36 ARG HD3 . 18654 1 387 . 1 1 36 36 ARG CA C 13 57.1100 . . . . . . A 36 ARG CA . 18654 1 388 . 1 1 36 36 ARG CB C 13 30.5100 . . . . . . A 36 ARG CB . 18654 1 389 . 1 1 36 36 ARG CG C 13 27.0100 . . . . . . A 36 ARG CG . 18654 1 390 . 1 1 36 36 ARG CD C 13 43.6600 . . . . . . A 36 ARG CD . 18654 1 391 . 1 1 36 36 ARG N N 15 121.4900 . . . . . . A 36 ARG N . 18654 1 392 . 1 1 37 37 GLY H H 1 8.6500 . . . . . . A 37 GLY H . 18654 1 393 . 1 1 37 37 GLY HA2 H 1 3.9500 . . . . . . A 37 GLY HA2 . 18654 1 394 . 1 1 37 37 GLY HA3 H 1 4.0200 . . . . . . A 37 GLY HA3 . 18654 1 395 . 1 1 37 37 GLY CA C 13 46.8500 . . . . . . A 37 GLY CA . 18654 1 396 . 1 1 37 37 GLY N N 15 110.3100 . . . . . . A 37 GLY N . 18654 1 397 . 1 1 38 38 ILE H H 1 7.5100 . . . . . . A 38 ILE H . 18654 1 398 . 1 1 38 38 ILE HA H 1 3.8400 . . . . . . A 38 ILE HA . 18654 1 399 . 1 1 38 38 ILE HB H 1 1.4800 . . . . . . A 38 ILE HB . 18654 1 400 . 1 1 38 38 ILE HG12 H 1 0.9500 . . . . . . A 38 ILE HG12 . 18654 1 401 . 1 1 38 38 ILE HG13 H 1 0.7100 . . . . . . A 38 ILE HG13 . 18654 1 402 . 1 1 38 38 ILE HG21 H 1 0.6900 . . . . . . A 38 ILE HG21 . 18654 1 403 . 1 1 38 38 ILE HG22 H 1 0.6900 . . . . . . A 38 ILE HG22 . 18654 1 404 . 1 1 38 38 ILE HG23 H 1 0.6900 . . . . . . A 38 ILE HG23 . 18654 1 405 . 1 1 38 38 ILE HD11 H 1 0.4200 . . . . . . A 38 ILE HD11 . 18654 1 406 . 1 1 38 38 ILE HD12 H 1 0.4200 . . . . . . A 38 ILE HD12 . 18654 1 407 . 1 1 38 38 ILE HD13 H 1 0.4200 . . . . . . A 38 ILE HD13 . 18654 1 408 . 1 1 38 38 ILE CA C 13 63.6800 . . . . . . A 38 ILE CA . 18654 1 409 . 1 1 38 38 ILE CB C 13 38.9400 . . . . . . A 38 ILE CB . 18654 1 410 . 1 1 38 38 ILE CG1 C 13 28.4700 . . . . . . A 38 ILE CG1 . 18654 1 411 . 1 1 38 38 ILE CG2 C 13 17.1500 . . . . . . A 38 ILE CG2 . 18654 1 412 . 1 1 38 38 ILE CD1 C 13 14.5200 . . . . . . A 38 ILE CD1 . 18654 1 413 . 1 1 38 38 ILE N N 15 120.9300 . . . . . . A 38 ILE N . 18654 1 414 . 1 1 39 39 VAL H H 1 7.9100 . . . . . . A 39 VAL H . 18654 1 415 . 1 1 39 39 VAL HA H 1 3.4600 . . . . . . A 39 VAL HA . 18654 1 416 . 1 1 39 39 VAL HB H 1 1.9000 . . . . . . A 39 VAL HB . 18654 1 417 . 1 1 39 39 VAL HG11 H 1 0.6400 . . . . . . A 39 VAL HG11 . 18654 1 418 . 1 1 39 39 VAL HG12 H 1 0.6400 . . . . . . A 39 VAL HG12 . 18654 1 419 . 1 1 39 39 VAL HG13 H 1 0.6400 . . . . . . A 39 VAL HG13 . 18654 1 420 . 1 1 39 39 VAL HG21 H 1 0.9100 . . . . . . A 39 VAL HG21 . 18654 1 421 . 1 1 39 39 VAL HG22 H 1 0.9100 . . . . . . A 39 VAL HG22 . 18654 1 422 . 1 1 39 39 VAL HG23 H 1 0.9100 . . . . . . A 39 VAL HG23 . 18654 1 423 . 1 1 39 39 VAL CA C 13 65.8100 . . . . . . A 39 VAL CA . 18654 1 424 . 1 1 39 39 VAL CB C 13 31.5600 . . . . . . A 39 VAL CB . 18654 1 425 . 1 1 39 39 VAL CG1 C 13 20.9800 . . . . . . A 39 VAL CG1 . 18654 1 426 . 1 1 39 39 VAL CG2 C 13 22.5100 . . . . . . A 39 VAL CG2 . 18654 1 427 . 1 1 39 39 VAL N N 15 123.5700 . . . . . . A 39 VAL N . 18654 1 428 . 1 1 40 40 GLU H H 1 8.1100 . . . . . . A 40 GLU H . 18654 1 429 . 1 1 40 40 GLU HA H 1 3.8700 . . . . . . A 40 GLU HA . 18654 1 430 . 1 1 40 40 GLU HB2 H 1 2.0200 . . . . . . A 40 GLU HB2 . 18654 1 431 . 1 1 40 40 GLU HB3 H 1 2.0200 . . . . . . A 40 GLU HB3 . 18654 1 432 . 1 1 40 40 GLU HG2 H 1 2.2800 . . . . . . A 40 GLU HG2 . 18654 1 433 . 1 1 40 40 GLU HG3 H 1 2.3700 . . . . . . A 40 GLU HG3 . 18654 1 434 . 1 1 40 40 GLU CA C 13 59.7300 . . . . . . A 40 GLU CA . 18654 1 435 . 1 1 40 40 GLU CB C 13 29.4900 . . . . . . A 40 GLU CB . 18654 1 436 . 1 1 40 40 GLU CG C 13 36.9400 . . . . . . A 40 GLU CG . 18654 1 437 . 1 1 40 40 GLU N N 15 116.4700 . . . . . . A 40 GLU N . 18654 1 438 . 1 1 41 41 GLN HA H 1 4.0100 . . . . . . A 41 GLN HA . 18654 1 439 . 1 1 41 41 GLN HB2 H 1 2.0900 . . . . . . A 41 GLN HB2 . 18654 1 440 . 1 1 41 41 GLN HB3 H 1 2.0300 . . . . . . A 41 GLN HB3 . 18654 1 441 . 1 1 41 41 GLN HG2 H 1 2.3700 . . . . . . A 41 GLN HG2 . 18654 1 442 . 1 1 41 41 GLN HG3 H 1 2.4600 . . . . . . A 41 GLN HG3 . 18654 1 443 . 1 1 41 41 GLN HE21 H 1 7.4400 . . . . . . A 41 GLN HE21 . 18654 1 444 . 1 1 41 41 GLN HE22 H 1 6.8800 . . . . . . A 41 GLN HE22 . 18654 1 445 . 1 1 41 41 GLN CA C 13 58.9600 . . . . . . A 41 GLN CA . 18654 1 446 . 1 1 41 41 GLN CB C 13 29.6300 . . . . . . A 41 GLN CB . 18654 1 447 . 1 1 41 41 GLN CG C 13 34.2400 . . . . . . A 41 GLN CG . 18654 1 448 . 1 1 41 41 GLN NE2 N 15 112.0400 . . . . . . A 41 GLN NE2 . 18654 1 449 . 1 1 42 42 CYS HA H 1 4.3300 . . . . . . A 42 CYS HA . 18654 1 450 . 1 1 42 42 CYS HB2 H 1 2.8600 . . . . . . A 42 CYS HB2 . 18654 1 451 . 1 1 42 42 CYS HB3 H 1 3.2900 . . . . . . A 42 CYS HB3 . 18654 1 452 . 1 1 42 42 CYS CA C 13 59.0900 . . . . . . A 42 CYS CA . 18654 1 453 . 1 1 42 42 CYS CB C 13 38.1000 . . . . . . A 42 CYS CB . 18654 1 454 . 1 1 43 43 CYS H H 1 8.1300 . . . . . . A 43 CYS H . 18654 1 455 . 1 1 43 43 CYS HA H 1 4.7600 . . . . . . A 43 CYS HA . 18654 1 456 . 1 1 43 43 CYS HB2 H 1 3.1200 . . . . . . A 43 CYS HB2 . 18654 1 457 . 1 1 43 43 CYS HB3 H 1 3.7500 . . . . . . A 43 CYS HB3 . 18654 1 458 . 1 1 43 43 CYS CA C 13 56.9500 . . . . . . A 43 CYS CA . 18654 1 459 . 1 1 43 43 CYS CB C 13 38.7900 . . . . . . A 43 CYS CB . 18654 1 460 . 1 1 43 43 CYS N N 15 118.3100 . . . . . . A 43 CYS N . 18654 1 461 . 1 1 44 44 HIS HA H 1 4.5000 . . . . . . A 44 HIS HA . 18654 1 462 . 1 1 44 44 HIS HB2 H 1 3.3400 . . . . . . A 44 HIS HB2 . 18654 1 463 . 1 1 44 44 HIS HB3 H 1 3.2500 . . . . . . A 44 HIS HB3 . 18654 1 464 . 1 1 44 44 HIS HD2 H 1 6.8400 . . . . . . A 44 HIS HD2 . 18654 1 465 . 1 1 44 44 HIS CA C 13 56.8400 . . . . . . A 44 HIS CA . 18654 1 466 . 1 1 44 44 HIS CB C 13 30.2400 . . . . . . A 44 HIS CB . 18654 1 467 . 1 1 44 44 HIS CD2 C 13 118.5000 . . . . . . A 44 HIS CD2 . 18654 1 468 . 1 1 44 44 HIS CE1 C 13 136.6900 . . . . . . A 44 HIS CE1 . 18654 1 469 . 1 1 45 45 SER H H 1 7.1600 . . . . . . A 45 SER H . 18654 1 470 . 1 1 45 45 SER HA H 1 4.6900 . . . . . . A 45 SER HA . 18654 1 471 . 1 1 45 45 SER HB2 H 1 4.0400 . . . . . . A 45 SER HB2 . 18654 1 472 . 1 1 45 45 SER HB3 H 1 3.8700 . . . . . . A 45 SER HB3 . 18654 1 473 . 1 1 45 45 SER CA C 13 56.1300 . . . . . . A 45 SER CA . 18654 1 474 . 1 1 45 45 SER CB C 13 64.3800 . . . . . . A 45 SER CB . 18654 1 475 . 1 1 45 45 SER N N 15 114.7000 . . . . . . A 45 SER N . 18654 1 476 . 1 1 46 46 ILE H H 1 7.8000 . . . . . . A 46 ILE H . 18654 1 477 . 1 1 46 46 ILE HA H 1 4.3600 . . . . . . A 46 ILE HA . 18654 1 478 . 1 1 46 46 ILE HB H 1 1.5100 . . . . . . A 46 ILE HB . 18654 1 479 . 1 1 46 46 ILE HG12 H 1 1.0300 . . . . . . A 46 ILE HG12 . 18654 1 480 . 1 1 46 46 ILE HG13 H 1 0.3800 . . . . . . A 46 ILE HG13 . 18654 1 481 . 1 1 46 46 ILE HG21 H 1 0.6200 . . . . . . A 46 ILE HG21 . 18654 1 482 . 1 1 46 46 ILE HG22 H 1 0.6200 . . . . . . A 46 ILE HG22 . 18654 1 483 . 1 1 46 46 ILE HG23 H 1 0.6200 . . . . . . A 46 ILE HG23 . 18654 1 484 . 1 1 46 46 ILE HD11 H 1 0.4350 . . . . . . A 46 ILE HD11 . 18654 1 485 . 1 1 46 46 ILE HD12 H 1 0.4350 . . . . . . A 46 ILE HD12 . 18654 1 486 . 1 1 46 46 ILE HD13 H 1 0.4350 . . . . . . A 46 ILE HD13 . 18654 1 487 . 1 1 46 46 ILE CA C 13 60.0700 . . . . . . A 46 ILE CA . 18654 1 488 . 1 1 46 46 ILE CB C 13 39.0900 . . . . . . A 46 ILE CB . 18654 1 489 . 1 1 46 46 ILE CG1 C 13 27.0800 . . . . . . A 46 ILE CG1 . 18654 1 490 . 1 1 46 46 ILE CG2 C 13 17.2400 . . . . . . A 46 ILE CG2 . 18654 1 491 . 1 1 46 46 ILE CD1 C 13 12.4700 . . . . . . A 46 ILE CD1 . 18654 1 492 . 1 1 46 46 ILE N N 15 117.6500 . . . . . . A 46 ILE N . 18654 1 493 . 1 1 48 48 SER H H 1 7.1700 . . . . . . A 48 SER H . 18654 1 494 . 1 1 48 48 SER HA H 1 4.5900 . . . . . . A 48 SER HA . 18654 1 495 . 1 1 48 48 SER HB2 H 1 3.9400 . . . . . . A 48 SER HB2 . 18654 1 496 . 1 1 48 48 SER HB3 H 1 4.1700 . . . . . . A 48 SER HB3 . 18654 1 497 . 1 1 48 48 SER CA C 13 56.5900 . . . . . . A 48 SER CA . 18654 1 498 . 1 1 48 48 SER CB C 13 65.6700 . . . . . . A 48 SER CB . 18654 1 499 . 1 1 48 48 SER N N 15 114.0700 . . . . . . A 48 SER N . 18654 1 500 . 1 1 49 49 LEU H H 1 8.7700 . . . . . . A 49 LEU H . 18654 1 501 . 1 1 49 49 LEU HA H 1 3.9300 . . . . . . A 49 LEU HA . 18654 1 502 . 1 1 49 49 LEU HB2 H 1 1.5000 . . . . . . A 49 LEU HB2 . 18654 1 503 . 1 1 49 49 LEU HB3 H 1 1.5000 . . . . . . A 49 LEU HB3 . 18654 1 504 . 1 1 49 49 LEU HG H 1 1.5800 . . . . . . A 49 LEU HG . 18654 1 505 . 1 1 49 49 LEU HD11 H 1 0.8200 . . . . . . A 49 LEU HD11 . 18654 1 506 . 1 1 49 49 LEU HD12 H 1 0.8200 . . . . . . A 49 LEU HD12 . 18654 1 507 . 1 1 49 49 LEU HD13 H 1 0.8200 . . . . . . A 49 LEU HD13 . 18654 1 508 . 1 1 49 49 LEU HD21 H 1 0.7800 . . . . . . A 49 LEU HD21 . 18654 1 509 . 1 1 49 49 LEU HD22 H 1 0.7800 . . . . . . A 49 LEU HD22 . 18654 1 510 . 1 1 49 49 LEU HD23 H 1 0.7800 . . . . . . A 49 LEU HD23 . 18654 1 511 . 1 1 49 49 LEU CA C 13 58.5000 . . . . . . A 49 LEU CA . 18654 1 512 . 1 1 49 49 LEU CB C 13 41.1800 . . . . . . A 49 LEU CB . 18654 1 513 . 1 1 49 49 LEU CG C 13 27.1100 . . . . . . A 49 LEU CG . 18654 1 514 . 1 1 49 49 LEU CD1 C 13 24.4300 . . . . . . A 49 LEU CD1 . 18654 1 515 . 1 1 49 49 LEU CD2 C 13 24.2000 . . . . . . A 49 LEU CD2 . 18654 1 516 . 1 1 49 49 LEU N N 15 122.0800 . . . . . . A 49 LEU N . 18654 1 517 . 1 1 50 50 TYR H H 1 7.7000 . . . . . . A 50 TYR H . 18654 1 518 . 1 1 50 50 TYR HA H 1 4.2800 . . . . . . A 50 TYR HA . 18654 1 519 . 1 1 50 50 TYR HB2 H 1 2.9200 . . . . . . A 50 TYR HB2 . 18654 1 520 . 1 1 50 50 TYR HB3 H 1 2.9800 . . . . . . A 50 TYR HB3 . 18654 1 521 . 1 1 50 50 TYR HD1 H 1 7.0600 . . . . . . A 50 TYR HD1 . 18654 1 522 . 1 1 50 50 TYR HD2 H 1 7.0600 . . . . . . A 50 TYR HD2 . 18654 1 523 . 1 1 50 50 TYR HE1 H 1 6.8000 . . . . . . A 50 TYR HE1 . 18654 1 524 . 1 1 50 50 TYR HE2 H 1 6.8000 . . . . . . A 50 TYR HE2 . 18654 1 525 . 1 1 50 50 TYR CA C 13 60.0400 . . . . . . A 50 TYR CA . 18654 1 526 . 1 1 50 50 TYR CB C 13 37.7200 . . . . . . A 50 TYR CB . 18654 1 527 . 1 1 50 50 TYR CD1 C 13 133.0500 . . . . . . A 50 TYR CD1 . 18654 1 528 . 1 1 50 50 TYR CD2 C 13 133.0500 . . . . . . A 50 TYR CD2 . 18654 1 529 . 1 1 50 50 TYR CE1 C 13 118.3700 . . . . . . A 50 TYR CE1 . 18654 1 530 . 1 1 50 50 TYR CE2 C 13 118.3700 . . . . . . A 50 TYR CE2 . 18654 1 531 . 1 1 50 50 TYR N N 15 116.1700 . . . . . . A 50 TYR N . 18654 1 532 . 1 1 51 51 GLN H H 1 7.5100 . . . . . . A 51 GLN H . 18654 1 533 . 1 1 51 51 GLN HA H 1 3.8900 . . . . . . A 51 GLN HA . 18654 1 534 . 1 1 51 51 GLN HB2 H 1 2.3200 . . . . . . A 51 GLN HB2 . 18654 1 535 . 1 1 51 51 GLN HB3 H 1 1.9700 . . . . . . A 51 GLN HB3 . 18654 1 536 . 1 1 51 51 GLN HG2 H 1 2.1600 . . . . . . A 51 GLN HG2 . 18654 1 537 . 1 1 51 51 GLN HG3 H 1 2.3400 . . . . . . A 51 GLN HG3 . 18654 1 538 . 1 1 51 51 GLN HE21 H 1 7.5200 . . . . . . A 51 GLN HE21 . 18654 1 539 . 1 1 51 51 GLN HE22 H 1 6.9800 . . . . . . A 51 GLN HE22 . 18654 1 540 . 1 1 51 51 GLN CA C 13 58.4800 . . . . . . A 51 GLN CA . 18654 1 541 . 1 1 51 51 GLN CB C 13 29.2300 . . . . . . A 51 GLN CB . 18654 1 542 . 1 1 51 51 GLN CG C 13 35.3200 . . . . . . A 51 GLN CG . 18654 1 543 . 1 1 51 51 GLN N N 15 118.5400 . . . . . . A 51 GLN N . 18654 1 544 . 1 1 51 51 GLN NE2 N 15 112.0400 . . . . . . A 51 GLN NE2 . 18654 1 545 . 1 1 52 52 LEU H H 1 7.8900 . . . . . . A 52 LEU H . 18654 1 546 . 1 1 52 52 LEU HA H 1 4.0500 . . . . . . A 52 LEU HA . 18654 1 547 . 1 1 52 52 LEU HB2 H 1 1.3700 . . . . . . A 52 LEU HB2 . 18654 1 548 . 1 1 52 52 LEU HB3 H 1 1.9200 . . . . . . A 52 LEU HB3 . 18654 1 549 . 1 1 52 52 LEU HG H 1 1.6900 . . . . . . A 52 LEU HG . 18654 1 550 . 1 1 52 52 LEU HD11 H 1 0.7000 . . . . . . A 52 LEU HD11 . 18654 1 551 . 1 1 52 52 LEU HD12 H 1 0.7000 . . . . . . A 52 LEU HD12 . 18654 1 552 . 1 1 52 52 LEU HD13 H 1 0.7000 . . . . . . A 52 LEU HD13 . 18654 1 553 . 1 1 52 52 LEU HD21 H 1 0.6800 . . . . . . A 52 LEU HD21 . 18654 1 554 . 1 1 52 52 LEU HD22 H 1 0.6800 . . . . . . A 52 LEU HD22 . 18654 1 555 . 1 1 52 52 LEU HD23 H 1 0.6800 . . . . . . A 52 LEU HD23 . 18654 1 556 . 1 1 52 52 LEU CA C 13 58.1700 . . . . . . A 52 LEU CA . 18654 1 557 . 1 1 52 52 LEU CB C 13 42.0300 . . . . . . A 52 LEU CB . 18654 1 558 . 1 1 52 52 LEU CG C 13 27.0000 . . . . . . A 52 LEU CG . 18654 1 559 . 1 1 52 52 LEU CD1 C 13 25.9900 . . . . . . A 52 LEU CD1 . 18654 1 560 . 1 1 52 52 LEU CD2 C 13 24.7100 . . . . . . A 52 LEU CD2 . 18654 1 561 . 1 1 52 52 LEU N N 15 119.7200 . . . . . . A 52 LEU N . 18654 1 562 . 1 1 53 53 GLU H H 1 7.9500 . . . . . . A 53 GLU H . 18654 1 563 . 1 1 53 53 GLU HA H 1 4.1200 . . . . . . A 53 GLU HA . 18654 1 564 . 1 1 53 53 GLU HB2 H 1 1.9700 . . . . . . A 53 GLU HB2 . 18654 1 565 . 1 1 53 53 GLU HB3 H 1 2.1500 . . . . . . A 53 GLU HB3 . 18654 1 566 . 1 1 53 53 GLU HG2 H 1 2.3300 . . . . . . A 53 GLU HG2 . 18654 1 567 . 1 1 53 53 GLU HG3 H 1 2.3300 . . . . . . A 53 GLU HG3 . 18654 1 568 . 1 1 53 53 GLU CA C 13 58.1300 . . . . . . A 53 GLU CA . 18654 1 569 . 1 1 53 53 GLU CB C 13 29.2900 . . . . . . A 53 GLU CB . 18654 1 570 . 1 1 53 53 GLU CG C 13 36.4200 . . . . . . A 53 GLU CG . 18654 1 571 . 1 1 53 53 GLU N N 15 115.8800 . . . . . . A 53 GLU N . 18654 1 572 . 1 1 54 54 ASN H H 1 7.3000 . . . . . . A 54 ASN H . 18654 1 573 . 1 1 54 54 ASN HA H 1 4.4100 . . . . . . A 54 ASN HA . 18654 1 574 . 1 1 54 54 ASN HB2 H 1 2.5400 . . . . . . A 54 ASN HB2 . 18654 1 575 . 1 1 54 54 ASN HB3 H 1 2.4600 . . . . . . A 54 ASN HB3 . 18654 1 576 . 1 1 54 54 ASN HD21 H 1 6.5000 . . . . . . A 54 ASN HD21 . 18654 1 577 . 1 1 54 54 ASN HD22 H 1 7.1800 . . . . . . A 54 ASN HD22 . 18654 1 578 . 1 1 54 54 ASN CA C 13 54.8000 . . . . . . A 54 ASN CA . 18654 1 579 . 1 1 54 54 ASN CB C 13 38.7300 . . . . . . A 54 ASN CB . 18654 1 580 . 1 1 54 54 ASN N N 15 116.1400 . . . . . . A 54 ASN N . 18654 1 581 . 1 1 54 54 ASN ND2 N 15 112.0500 . . . . . . A 54 ASN ND2 . 18654 1 582 . 1 1 55 55 TYR H H 1 7.9200 . . . . . . A 55 TYR H . 18654 1 583 . 1 1 55 55 TYR HA H 1 4.3200 . . . . . . A 55 TYR HA . 18654 1 584 . 1 1 55 55 TYR HB2 H 1 3.2700 . . . . . . A 55 TYR HB2 . 18654 1 585 . 1 1 55 55 TYR HB3 H 1 2.8300 . . . . . . A 55 TYR HB3 . 18654 1 586 . 1 1 55 55 TYR HD1 H 1 7.2000 . . . . . . A 55 TYR HD1 . 18654 1 587 . 1 1 55 55 TYR HD2 H 1 7.2000 . . . . . . A 55 TYR HD2 . 18654 1 588 . 1 1 55 55 TYR HE1 H 1 6.7000 . . . . . . A 55 TYR HE1 . 18654 1 589 . 1 1 55 55 TYR HE2 H 1 6.7000 . . . . . . A 55 TYR HE2 . 18654 1 590 . 1 1 55 55 TYR CA C 13 58.9800 . . . . . . A 55 TYR CA . 18654 1 591 . 1 1 55 55 TYR CB C 13 37.9900 . . . . . . A 55 TYR CB . 18654 1 592 . 1 1 55 55 TYR CD1 C 13 133.5200 . . . . . . A 55 TYR CD1 . 18654 1 593 . 1 1 55 55 TYR CD2 C 13 133.5200 . . . . . . A 55 TYR CD2 . 18654 1 594 . 1 1 55 55 TYR CE1 C 13 117.7400 . . . . . . A 55 TYR CE1 . 18654 1 595 . 1 1 55 55 TYR CE2 C 13 117.7400 . . . . . . A 55 TYR CE2 . 18654 1 596 . 1 1 55 55 TYR N N 15 117.1200 . . . . . . A 55 TYR N . 18654 1 597 . 1 1 56 56 CYS H H 1 7.3200 . . . . . . A 56 CYS H . 18654 1 598 . 1 1 56 56 CYS HA H 1 5.0300 . . . . . . A 56 CYS HA . 18654 1 599 . 1 1 56 56 CYS HB2 H 1 2.7900 . . . . . . A 56 CYS HB2 . 18654 1 600 . 1 1 56 56 CYS HB3 H 1 3.2800 . . . . . . A 56 CYS HB3 . 18654 1 601 . 1 1 56 56 CYS CA C 13 53.2400 . . . . . . A 56 CYS CA . 18654 1 602 . 1 1 56 56 CYS CB C 13 35.5200 . . . . . . A 56 CYS CB . 18654 1 603 . 1 1 56 56 CYS N N 15 116.1700 . . . . . . A 56 CYS N . 18654 1 604 . 1 1 57 57 ASN H H 1 8.0700 . . . . . . A 57 ASN H . 18654 1 605 . 1 1 57 57 ASN HA H 1 4.4300 . . . . . . A 57 ASN HA . 18654 1 606 . 1 1 57 57 ASN HB2 H 1 2.6300 . . . . . . A 57 ASN HB2 . 18654 1 607 . 1 1 57 57 ASN HB3 H 1 2.7500 . . . . . . A 57 ASN HB3 . 18654 1 608 . 1 1 57 57 ASN HD21 H 1 7.4300 . . . . . . A 57 ASN HD21 . 18654 1 609 . 1 1 57 57 ASN HD22 H 1 6.3700 . . . . . . A 57 ASN HD22 . 18654 1 610 . 1 1 57 57 ASN CA C 13 55.3800 . . . . . . A 57 ASN CA . 18654 1 611 . 1 1 57 57 ASN CB C 13 38.7600 . . . . . . A 57 ASN CB . 18654 1 612 . 1 1 57 57 ASN N N 15 125.6300 . . . . . . A 57 ASN N . 18654 1 613 . 1 1 57 57 ASN ND2 N 15 112.0300 . . . . . . A 57 ASN ND2 . 18654 1 stop_ save_