data_16094 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16094 _Entry.Title ; solution structure of anntoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-12-29 _Entry.Accession_date 2008-12-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 10 STRUCTURES' _Entry.Details 'kunitz type' _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 Jing Hong . . . 16094 2 Dewen You . . . 16094 3 Ren Lai . . . 16094 4 Donghai Lin . . . 16094 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 . 'not applicable' 'not applicable' . 16094 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 16094 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16094 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 336 16094 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 3 . . 2010-05-27 2008-12-29 update BMRB 'edit entity/assembly name' 16094 2 . . 2009-08-28 2008-12-29 update BMRB 'complete entry citation' 16094 1 . . 2009-06-26 2008-12-29 original author 'original release' 16094 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KCR 'BMRB Entry Tracking System' 16094 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16094 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19535333 _Citation.Full_citation . _Citation.Title 'The first gene-encoded amphibian neurotoxin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of biological chemistry' _Citation.Journal_volume 284 _Citation.Journal_issue 33 _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 22079 _Citation.Page_last 22086 _Citation.Year 2009 _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 Dewen You . . . 16094 1 2 Jing Hong . . . 16094 1 3 Mingqiang Rong . . . 16094 1 4 Haining Yu . . . 16094 1 5 Songping Liang . . . 16094 1 6 Yufang Ma . . . 16094 1 7 Hailong Yang . . . 16094 1 8 Jing Wu . . . 16094 1 9 Donghai Lin . . . 16094 1 10 Ren Lai . . . 16094 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16094 _Assembly.ID 1 _Assembly.Name anntoxin _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 anntoxin 1 $entity A . yes native no no . . . 16094 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16094 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name anntoxin _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 ; PAQDYRCQLSRNYGKGSGSF TNYYYDKATSSCKTFRYRGS GGNGNRFKTLEDCEATCVTA E ; _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 61 _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 6834.479 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2KCR . "Solution Structure Of Anntoxin" . . . . . 100.00 61 100.00 100.00 1.86e-35 . . . . 16094 1 no GB ACU21613 . "anntoxin [Hyla annectans]" . . . . . 98.36 81 100.00 100.00 6.17e-35 . . . . 16094 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 . PRO . 16094 1 2 . ALA . 16094 1 3 . GLN . 16094 1 4 . ASP . 16094 1 5 . TYR . 16094 1 6 . ARG . 16094 1 7 . CYS . 16094 1 8 . GLN . 16094 1 9 . LEU . 16094 1 10 . SER . 16094 1 11 . ARG . 16094 1 12 . ASN . 16094 1 13 . TYR . 16094 1 14 . GLY . 16094 1 15 . LYS . 16094 1 16 . GLY . 16094 1 17 . SER . 16094 1 18 . GLY . 16094 1 19 . SER . 16094 1 20 . PHE . 16094 1 21 . THR . 16094 1 22 . ASN . 16094 1 23 . TYR . 16094 1 24 . TYR . 16094 1 25 . TYR . 16094 1 26 . ASP . 16094 1 27 . LYS . 16094 1 28 . ALA . 16094 1 29 . THR . 16094 1 30 . SER . 16094 1 31 . SER . 16094 1 32 . CYS . 16094 1 33 . LYS . 16094 1 34 . THR . 16094 1 35 . PHE . 16094 1 36 . ARG . 16094 1 37 . TYR . 16094 1 38 . ARG . 16094 1 39 . GLY . 16094 1 40 . SER . 16094 1 41 . GLY . 16094 1 42 . GLY . 16094 1 43 . ASN . 16094 1 44 . GLY . 16094 1 45 . ASN . 16094 1 46 . ARG . 16094 1 47 . PHE . 16094 1 48 . LYS . 16094 1 49 . THR . 16094 1 50 . LEU . 16094 1 51 . GLU . 16094 1 52 . ASP . 16094 1 53 . CYS . 16094 1 54 . GLU . 16094 1 55 . ALA . 16094 1 56 . THR . 16094 1 57 . CYS . 16094 1 58 . VAL . 16094 1 59 . THR . 16094 1 60 . ALA . 16094 1 61 . GLU . 16094 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 . PRO 1 1 16094 1 . ALA 2 2 16094 1 . GLN 3 3 16094 1 . ASP 4 4 16094 1 . TYR 5 5 16094 1 . ARG 6 6 16094 1 . CYS 7 7 16094 1 . GLN 8 8 16094 1 . LEU 9 9 16094 1 . SER 10 10 16094 1 . ARG 11 11 16094 1 . ASN 12 12 16094 1 . TYR 13 13 16094 1 . GLY 14 14 16094 1 . LYS 15 15 16094 1 . GLY 16 16 16094 1 . SER 17 17 16094 1 . GLY 18 18 16094 1 . SER 19 19 16094 1 . PHE 20 20 16094 1 . THR 21 21 16094 1 . ASN 22 22 16094 1 . TYR 23 23 16094 1 . TYR 24 24 16094 1 . TYR 25 25 16094 1 . ASP 26 26 16094 1 . LYS 27 27 16094 1 . ALA 28 28 16094 1 . THR 29 29 16094 1 . SER 30 30 16094 1 . SER 31 31 16094 1 . CYS 32 32 16094 1 . LYS 33 33 16094 1 . THR 34 34 16094 1 . PHE 35 35 16094 1 . ARG 36 36 16094 1 . TYR 37 37 16094 1 . ARG 38 38 16094 1 . GLY 39 39 16094 1 . SER 40 40 16094 1 . GLY 41 41 16094 1 . GLY 42 42 16094 1 . ASN 43 43 16094 1 . GLY 44 44 16094 1 . ASN 45 45 16094 1 . ARG 46 46 16094 1 . PHE 47 47 16094 1 . LYS 48 48 16094 1 . THR 49 49 16094 1 . LEU 50 50 16094 1 . GLU 51 51 16094 1 . ASP 52 52 16094 1 . CYS 53 53 16094 1 . GLU 54 54 16094 1 . ALA 55 55 16094 1 . THR 56 56 16094 1 . CYS 57 57 16094 1 . VAL 58 58 16094 1 . THR 59 59 16094 1 . ALA 60 60 16094 1 . GLU 61 61 16094 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 16094 _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 $entity . 317325 organism . 'Hyla annectans' 'Assam treefrog' . . Eukaryota Metazoa Hyla annectans . . . . . . . . . . . . . . . . . . . . . 16094 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 16094 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PET32a+ . . . . . . 16094 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16094 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM anntoxin' _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 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 16094 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16094 1 3 D2O [U-2H] . . . . . . 10 . . % . . . . 16094 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16094 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM anntoxin' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 16094 2 2 D2O [U-2H] . . . . . . 100 . . % . . . . 16094 2 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 16094 _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 . M 16094 1 pH 6.5 . pH 16094 1 pressure 1.0 . atm 16094 1 temperature 298 . K 16094 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16094 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16094 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16094 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16094 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16094 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16094 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16094 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16094 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16094 3 'peak picking' 16094 3 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 16094 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16094 _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 Varian INOVA . 600 . . . 16094 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 16094 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16094 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16094 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16094 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16094 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16094 1 6 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16094 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 16094 _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 H 1 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . . . . . 16094 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 16094 _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-1H TOCSY' . . . 16094 1 2 '2D 1H-1H NOESY' . . . 16094 1 3 '2D DQF-COSY' . . . 16094 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 PRO HA H 1 4.361 0.000 . 1 . . . . 1 PRO HA . 16094 1 2 . 1 1 1 1 PRO HB2 H 1 2.431 0.000 . 1 . . . . 1 PRO HB2 . 16094 1 3 . 1 1 1 1 PRO HB3 H 1 2.431 0.000 . 1 . . . . 1 PRO HB3 . 16094 1 4 . 1 1 1 1 PRO HD2 H 1 3.420 0.000 . 2 . . . . 1 PRO HD2 . 16094 1 5 . 1 1 1 1 PRO HD3 H 1 3.368 0.000 . 2 . . . . 1 PRO HD3 . 16094 1 6 . 1 1 1 1 PRO HG2 H 1 2.041 0.000 . 1 . . . . 1 PRO HG2 . 16094 1 7 . 1 1 1 1 PRO HG3 H 1 2.041 0.000 . 1 . . . . 1 PRO HG3 . 16094 1 8 . 1 1 3 3 GLN H H 1 8.469 0.000 . 1 . . . . 3 GLN H . 16094 1 9 . 1 1 3 3 GLN HA H 1 4.197 0.000 . 1 . . . . 3 GLN HA . 16094 1 10 . 1 1 3 3 GLN HB2 H 1 1.992 0.000 . 2 . . . . 3 GLN HB2 . 16094 1 11 . 1 1 3 3 GLN HB3 H 1 1.910 0.000 . 2 . . . . 3 GLN HB3 . 16094 1 12 . 1 1 3 3 GLN HG2 H 1 2.330 0.000 . 1 . . . . 3 GLN HG2 . 16094 1 13 . 1 1 3 3 GLN HG3 H 1 2.330 0.000 . 1 . . . . 3 GLN HG3 . 16094 1 14 . 1 1 4 4 ASP H H 1 8.217 0.000 . 1 . . . . 4 ASP H . 16094 1 15 . 1 1 4 4 ASP HA H 1 4.433 0.000 . 1 . . . . 4 ASP HA . 16094 1 16 . 1 1 4 4 ASP HB2 H 1 2.865 0.000 . 2 . . . . 4 ASP HB2 . 16094 1 17 . 1 1 4 4 ASP HB3 H 1 2.608 0.000 . 2 . . . . 4 ASP HB3 . 16094 1 18 . 1 1 5 5 TYR H H 1 8.698 0.000 . 1 . . . . 5 TYR H . 16094 1 19 . 1 1 5 5 TYR HA H 1 4.222 0.000 . 1 . . . . 5 TYR HA . 16094 1 20 . 1 1 5 5 TYR HB2 H 1 3.184 0.000 . 2 . . . . 5 TYR HB2 . 16094 1 21 . 1 1 5 5 TYR HB3 H 1 3.047 0.000 . 2 . . . . 5 TYR HB3 . 16094 1 22 . 1 1 6 6 ARG H H 1 8.720 0.000 . 1 . . . . 6 ARG H . 16094 1 23 . 1 1 6 6 ARG HA H 1 3.419 0.000 . 1 . . . . 6 ARG HA . 16094 1 24 . 1 1 6 6 ARG HB2 H 1 1.571 0.000 . 2 . . . . 6 ARG HB2 . 16094 1 25 . 1 1 6 6 ARG HB3 H 1 1.519 0.000 . 2 . . . . 6 ARG HB3 . 16094 1 26 . 1 1 6 6 ARG HD2 H 1 2.979 0.000 . 1 . . . . 6 ARG HD2 . 16094 1 27 . 1 1 6 6 ARG HD3 H 1 2.979 0.000 . 1 . . . . 6 ARG HD3 . 16094 1 28 . 1 1 6 6 ARG HG2 H 1 1.187 0.000 . 2 . . . . 6 ARG HG2 . 16094 1 29 . 1 1 6 6 ARG HG3 H 1 1.085 0.000 . 2 . . . . 6 ARG HG3 . 16094 1 30 . 1 1 7 7 CYS H H 1 7.509 0.000 . 1 . . . . 7 CYS H . 16094 1 31 . 1 1 7 7 CYS HA H 1 4.272 0.000 . 1 . . . . 7 CYS HA . 16094 1 32 . 1 1 7 7 CYS HB2 H 1 2.970 0.000 . 2 . . . . 7 CYS HB2 . 16094 1 33 . 1 1 7 7 CYS HB3 H 1 2.707 0.000 . 2 . . . . 7 CYS HB3 . 16094 1 34 . 1 1 8 8 GLN H H 1 7.414 0.000 . 1 . . . . 8 GLN H . 16094 1 35 . 1 1 8 8 GLN HA H 1 4.377 0.000 . 1 . . . . 8 GLN HA . 16094 1 36 . 1 1 8 8 GLN HB2 H 1 1.961 0.000 . 1 . . . . 8 GLN HB2 . 16094 1 37 . 1 1 8 8 GLN HB3 H 1 1.961 0.000 . 1 . . . . 8 GLN HB3 . 16094 1 38 . 1 1 8 8 GLN HG2 H 1 2.351 0.000 . 1 . . . . 8 GLN HG2 . 16094 1 39 . 1 1 8 8 GLN HG3 H 1 2.351 0.000 . 1 . . . . 8 GLN HG3 . 16094 1 40 . 1 1 9 9 LEU H H 1 7.127 0.000 . 1 . . . . 9 LEU H . 16094 1 41 . 1 1 9 9 LEU HA H 1 4.476 0.000 . 1 . . . . 9 LEU HA . 16094 1 42 . 1 1 9 9 LEU HB2 H 1 1.865 0.000 . 2 . . . . 9 LEU HB2 . 16094 1 43 . 1 1 9 9 LEU HB3 H 1 1.405 0.000 . 2 . . . . 9 LEU HB3 . 16094 1 44 . 1 1 9 9 LEU HD11 H 1 0.925 0.000 . 1 . . . . 9 LEU HD1 . 16094 1 45 . 1 1 9 9 LEU HD12 H 1 0.925 0.000 . 1 . . . . 9 LEU HD1 . 16094 1 46 . 1 1 9 9 LEU HD13 H 1 0.925 0.000 . 1 . . . . 9 LEU HD1 . 16094 1 47 . 1 1 9 9 LEU HD21 H 1 0.925 0.000 . 1 . . . . 9 LEU HD2 . 16094 1 48 . 1 1 9 9 LEU HD22 H 1 0.925 0.000 . 1 . . . . 9 LEU HD2 . 16094 1 49 . 1 1 9 9 LEU HD23 H 1 0.925 0.000 . 1 . . . . 9 LEU HD2 . 16094 1 50 . 1 1 9 9 LEU HG H 1 1.596 0.000 . 1 . . . . 9 LEU HG . 16094 1 51 . 1 1 10 10 SER H H 1 8.746 0.000 . 1 . . . . 10 SER H . 16094 1 52 . 1 1 10 10 SER HA H 1 4.405 0.000 . 1 . . . . 10 SER HA . 16094 1 53 . 1 1 10 10 SER HB2 H 1 3.890 0.000 . 2 . . . . 10 SER HB2 . 16094 1 54 . 1 1 10 10 SER HB3 H 1 3.767 0.000 . 2 . . . . 10 SER HB3 . 16094 1 55 . 1 1 11 11 ARG H H 1 8.381 0.000 . 1 . . . . 11 ARG H . 16094 1 56 . 1 1 11 11 ARG HA H 1 3.595 0.000 . 1 . . . . 11 ARG HA . 16094 1 57 . 1 1 11 11 ARG HB2 H 1 0.896 0.000 . 2 . . . . 11 ARG HB2 . 16094 1 58 . 1 1 11 11 ARG HB3 H 1 0.508 0.000 . 2 . . . . 11 ARG HB3 . 16094 1 59 . 1 1 11 11 ARG HD2 H 1 2.066 0.000 . 2 . . . . 11 ARG HD2 . 16094 1 60 . 1 1 11 11 ARG HD3 H 1 1.639 0.000 . 2 . . . . 11 ARG HD3 . 16094 1 61 . 1 1 11 11 ARG HG2 H 1 -0.023 0.000 . 2 . . . . 11 ARG HG2 . 16094 1 62 . 1 1 11 11 ARG HG3 H 1 -0.416 0.000 . 2 . . . . 11 ARG HG3 . 16094 1 63 . 1 1 12 12 ASN H H 1 8.316 0.000 . 1 . . . . 12 ASN H . 16094 1 64 . 1 1 12 12 ASN HA H 1 4.806 0.000 . 1 . . . . 12 ASN HA . 16094 1 65 . 1 1 12 12 ASN HB2 H 1 2.660 0.000 . 2 . . . . 12 ASN HB2 . 16094 1 66 . 1 1 12 12 ASN HB3 H 1 2.458 0.000 . 2 . . . . 12 ASN HB3 . 16094 1 67 . 1 1 13 13 TYR H H 1 9.093 0.000 . 1 . . . . 13 TYR H . 16094 1 68 . 1 1 13 13 TYR HA H 1 4.865 0.000 . 1 . . . . 13 TYR HA . 16094 1 69 . 1 1 13 13 TYR HB2 H 1 3.170 0.000 . 2 . . . . 13 TYR HB2 . 16094 1 70 . 1 1 13 13 TYR HB3 H 1 2.880 0.000 . 2 . . . . 13 TYR HB3 . 16094 1 71 . 1 1 14 14 GLY H H 1 7.990 0.000 . 1 . . . . 14 GLY H . 16094 1 72 . 1 1 14 14 GLY HA2 H 1 4.010 0.000 . 2 . . . . 14 GLY HA2 . 16094 1 73 . 1 1 14 14 GLY HA3 H 1 3.477 0.000 . 2 . . . . 14 GLY HA3 . 16094 1 74 . 1 1 15 15 LYS H H 1 8.697 0.000 . 1 . . . . 15 LYS H . 16094 1 75 . 1 1 15 15 LYS HA H 1 4.598 0.000 . 1 . . . . 15 LYS HA . 16094 1 76 . 1 1 15 15 LYS HB2 H 1 1.684 0.000 . 2 . . . . 15 LYS HB2 . 16094 1 77 . 1 1 15 15 LYS HB3 H 1 1.505 0.000 . 2 . . . . 15 LYS HB3 . 16094 1 78 . 1 1 15 15 LYS HD2 H 1 1.608 0.000 . 2 . . . . 15 LYS HD2 . 16094 1 79 . 1 1 15 15 LYS HD3 H 1 1.407 0.000 . 2 . . . . 15 LYS HD3 . 16094 1 80 . 1 1 15 15 LYS HE2 H 1 2.936 0.000 . 1 . . . . 15 LYS HE2 . 16094 1 81 . 1 1 15 15 LYS HE3 H 1 2.936 0.000 . 1 . . . . 15 LYS HE3 . 16094 1 82 . 1 1 15 15 LYS HG2 H 1 1.317 0.000 . 2 . . . . 15 LYS HG2 . 16094 1 83 . 1 1 15 15 LYS HG3 H 1 1.264 0.000 . 2 . . . . 15 LYS HG3 . 16094 1 84 . 1 1 16 16 GLY H H 1 8.349 0.000 . 1 . . . . 16 GLY H . 16094 1 85 . 1 1 16 16 GLY HA2 H 1 4.363 0.000 . 2 . . . . 16 GLY HA2 . 16094 1 86 . 1 1 16 16 GLY HA3 H 1 3.688 0.000 . 2 . . . . 16 GLY HA3 . 16094 1 87 . 1 1 17 17 SER H H 1 8.579 0.000 . 1 . . . . 17 SER H . 16094 1 88 . 1 1 17 17 SER HA H 1 4.650 0.000 . 1 . . . . 17 SER HA . 16094 1 89 . 1 1 17 17 SER HB2 H 1 3.955 0.000 . 2 . . . . 17 SER HB2 . 16094 1 90 . 1 1 17 17 SER HB3 H 1 3.816 0.000 . 2 . . . . 17 SER HB3 . 16094 1 91 . 1 1 18 18 GLY H H 1 8.200 0.000 . 1 . . . . 18 GLY H . 16094 1 92 . 1 1 18 18 GLY HA2 H 1 3.923 0.000 . 2 . . . . 18 GLY HA2 . 16094 1 93 . 1 1 18 18 GLY HA3 H 1 3.341 0.000 . 2 . . . . 18 GLY HA3 . 16094 1 94 . 1 1 19 19 SER H H 1 7.548 0.000 . 1 . . . . 19 SER H . 16094 1 95 . 1 1 19 19 SER HA H 1 4.109 0.000 . 1 . . . . 19 SER HA . 16094 1 96 . 1 1 19 19 SER HB2 H 1 3.548 0.000 . 2 . . . . 19 SER HB2 . 16094 1 97 . 1 1 19 19 SER HB3 H 1 3.394 0.000 . 2 . . . . 19 SER HB3 . 16094 1 98 . 1 1 20 20 PHE H H 1 8.641 0.000 . 1 . . . . 20 PHE H . 16094 1 99 . 1 1 20 20 PHE HA H 1 4.708 0.000 . 1 . . . . 20 PHE HA . 16094 1 100 . 1 1 20 20 PHE HB2 H 1 3.158 0.000 . 2 . . . . 20 PHE HB2 . 16094 1 101 . 1 1 20 20 PHE HB3 H 1 2.904 0.000 . 2 . . . . 20 PHE HB3 . 16094 1 102 . 1 1 21 21 THR H H 1 9.177 0.000 . 1 . . . . 21 THR H . 16094 1 103 . 1 1 21 21 THR HA H 1 4.332 0.000 . 1 . . . . 21 THR HA . 16094 1 104 . 1 1 21 21 THR HB H 1 4.113 0.000 . 1 . . . . 21 THR HB . 16094 1 105 . 1 1 21 21 THR HG21 H 1 1.039 0.000 . 1 . . . . 21 THR HG2 . 16094 1 106 . 1 1 21 21 THR HG22 H 1 1.039 0.000 . 1 . . . . 21 THR HG2 . 16094 1 107 . 1 1 21 21 THR HG23 H 1 1.039 0.000 . 1 . . . . 21 THR HG2 . 16094 1 108 . 1 1 22 22 ASN H H 1 8.895 0.000 . 1 . . . . 22 ASN H . 16094 1 109 . 1 1 22 22 ASN HA H 1 5.008 0.000 . 1 . . . . 22 ASN HA . 16094 1 110 . 1 1 22 22 ASN HB2 H 1 2.769 0.000 . 2 . . . . 22 ASN HB2 . 16094 1 111 . 1 1 22 22 ASN HB3 H 1 1.725 0.000 . 2 . . . . 22 ASN HB3 . 16094 1 112 . 1 1 22 22 ASN HD21 H 1 7.306 0.000 . 1 . . . . 22 ASN HD21 . 16094 1 113 . 1 1 22 22 ASN HD22 H 1 6.922 0.000 . 1 . . . . 22 ASN HD22 . 16094 1 114 . 1 1 23 23 TYR H H 1 9.428 0.000 . 1 . . . . 23 TYR H . 16094 1 115 . 1 1 23 23 TYR HA H 1 5.725 0.000 . 1 . . . . 23 TYR HA . 16094 1 116 . 1 1 23 23 TYR HB2 H 1 2.733 0.000 . 1 . . . . 23 TYR HB2 . 16094 1 117 . 1 1 23 23 TYR HB3 H 1 2.733 0.000 . 1 . . . . 23 TYR HB3 . 16094 1 118 . 1 1 23 23 TYR HD1 H 1 6.682 0.000 . 1 . . . . 23 TYR HD . 16094 1 119 . 1 1 23 23 TYR HD2 H 1 6.682 0.000 . 1 . . . . 23 TYR HD . 16094 1 120 . 1 1 23 23 TYR HE1 H 1 6.796 0.000 . 1 . . . . 23 TYR HE . 16094 1 121 . 1 1 23 23 TYR HE2 H 1 6.796 0.000 . 1 . . . . 23 TYR HE . 16094 1 122 . 1 1 24 24 TYR H H 1 9.800 0.000 . 1 . . . . 24 TYR H . 16094 1 123 . 1 1 24 24 TYR HA H 1 5.141 0.000 . 1 . . . . 24 TYR HA . 16094 1 124 . 1 1 24 24 TYR HB2 H 1 2.642 0.000 . 1 . . . . 24 TYR HB2 . 16094 1 125 . 1 1 24 24 TYR HB3 H 1 2.642 0.000 . 1 . . . . 24 TYR HB3 . 16094 1 126 . 1 1 24 24 TYR HD1 H 1 6.630 0.000 . 1 . . . . 24 TYR HD . 16094 1 127 . 1 1 24 24 TYR HD2 H 1 6.630 0.000 . 1 . . . . 24 TYR HD . 16094 1 128 . 1 1 24 24 TYR HE1 H 1 6.834 0.000 . 1 . . . . 24 TYR HE . 16094 1 129 . 1 1 24 24 TYR HE2 H 1 6.834 0.000 . 1 . . . . 24 TYR HE . 16094 1 130 . 1 1 25 25 TYR H H 1 10.492 0.000 . 1 . . . . 25 TYR H . 16094 1 131 . 1 1 25 25 TYR HA H 1 4.394 0.000 . 1 . . . . 25 TYR HA . 16094 1 132 . 1 1 25 25 TYR HB2 H 1 3.109 0.000 . 2 . . . . 25 TYR HB2 . 16094 1 133 . 1 1 25 25 TYR HB3 H 1 2.788 0.000 . 2 . . . . 25 TYR HB3 . 16094 1 134 . 1 1 25 25 TYR HD1 H 1 6.946 0.000 . 1 . . . . 25 TYR HD . 16094 1 135 . 1 1 25 25 TYR HD2 H 1 6.946 0.000 . 1 . . . . 25 TYR HD . 16094 1 136 . 1 1 25 25 TYR HE1 H 1 7.177 0.000 . 1 . . . . 25 TYR HE . 16094 1 137 . 1 1 25 25 TYR HE2 H 1 7.177 0.000 . 1 . . . . 25 TYR HE . 16094 1 138 . 1 1 26 26 ASP H H 1 8.656 0.000 . 1 . . . . 26 ASP H . 16094 1 139 . 1 1 26 26 ASP HA H 1 4.524 0.000 . 1 . . . . 26 ASP HA . 16094 1 140 . 1 1 26 26 ASP HB2 H 1 2.818 0.000 . 2 . . . . 26 ASP HB2 . 16094 1 141 . 1 1 26 26 ASP HB3 H 1 1.873 0.000 . 2 . . . . 26 ASP HB3 . 16094 1 142 . 1 1 27 27 LYS H H 1 8.314 0.000 . 1 . . . . 27 LYS H . 16094 1 143 . 1 1 27 27 LYS HA H 1 3.710 0.000 . 1 . . . . 27 LYS HA . 16094 1 144 . 1 1 27 27 LYS HB2 H 1 1.986 0.000 . 2 . . . . 27 LYS HB2 . 16094 1 145 . 1 1 27 27 LYS HB3 H 1 1.860 0.000 . 2 . . . . 27 LYS HB3 . 16094 1 146 . 1 1 27 27 LYS HD2 H 1 1.762 0.000 . 1 . . . . 27 LYS HD2 . 16094 1 147 . 1 1 27 27 LYS HD3 H 1 1.762 0.000 . 1 . . . . 27 LYS HD3 . 16094 1 148 . 1 1 27 27 LYS HE2 H 1 3.046 0.000 . 1 . . . . 27 LYS HE2 . 16094 1 149 . 1 1 27 27 LYS HE3 H 1 3.046 0.000 . 1 . . . . 27 LYS HE3 . 16094 1 150 . 1 1 27 27 LYS HG2 H 1 1.538 0.000 . 1 . . . . 27 LYS HG2 . 16094 1 151 . 1 1 27 27 LYS HG3 H 1 1.538 0.000 . 1 . . . . 27 LYS HG3 . 16094 1 152 . 1 1 28 28 ALA H H 1 8.217 0.000 . 1 . . . . 28 ALA H . 16094 1 153 . 1 1 28 28 ALA HA H 1 4.140 0.000 . 1 . . . . 28 ALA HA . 16094 1 154 . 1 1 28 28 ALA HB1 H 1 1.524 0.000 . 1 . . . . 28 ALA HB . 16094 1 155 . 1 1 28 28 ALA HB2 H 1 1.524 0.000 . 1 . . . . 28 ALA HB . 16094 1 156 . 1 1 28 28 ALA HB3 H 1 1.524 0.000 . 1 . . . . 28 ALA HB . 16094 1 157 . 1 1 29 29 THR H H 1 7.010 0.000 . 1 . . . . 29 THR H . 16094 1 158 . 1 1 29 29 THR HA H 1 4.431 0.000 . 1 . . . . 29 THR HA . 16094 1 159 . 1 1 29 29 THR HG21 H 1 1.087 0.000 . 1 . . . . 29 THR HG2 . 16094 1 160 . 1 1 29 29 THR HG22 H 1 1.087 0.000 . 1 . . . . 29 THR HG2 . 16094 1 161 . 1 1 29 29 THR HG23 H 1 1.087 0.000 . 1 . . . . 29 THR HG2 . 16094 1 162 . 1 1 30 30 SER H H 1 7.756 0.000 . 1 . . . . 30 SER H . 16094 1 163 . 1 1 30 30 SER HA H 1 3.872 0.000 . 1 . . . . 30 SER HA . 16094 1 164 . 1 1 30 30 SER HB2 H 1 4.126 0.000 . 2 . . . . 30 SER HB2 . 16094 1 165 . 1 1 30 30 SER HB3 H 1 4.026 0.000 . 2 . . . . 30 SER HB3 . 16094 1 166 . 1 1 31 31 SER H H 1 7.321 0.000 . 1 . . . . 31 SER H . 16094 1 167 . 1 1 31 31 SER HA H 1 4.731 0.000 . 1 . . . . 31 SER HA . 16094 1 168 . 1 1 31 31 SER HB2 H 1 3.714 0.000 . 2 . . . . 31 SER HB2 . 16094 1 169 . 1 1 31 31 SER HB3 H 1 3.678 0.000 . 2 . . . . 31 SER HB3 . 16094 1 170 . 1 1 32 32 CYS H H 1 8.935 0.000 . 1 . . . . 32 CYS H . 16094 1 171 . 1 1 32 32 CYS HA H 1 5.431 0.000 . 1 . . . . 32 CYS HA . 16094 1 172 . 1 1 32 32 CYS HB2 H 1 3.406 0.000 . 2 . . . . 32 CYS HB2 . 16094 1 173 . 1 1 32 32 CYS HB3 H 1 2.533 0.000 . 2 . . . . 32 CYS HB3 . 16094 1 174 . 1 1 33 33 LYS H H 1 8.848 0.000 . 1 . . . . 33 LYS H . 16094 1 175 . 1 1 33 33 LYS HA H 1 4.802 0.000 . 1 . . . . 33 LYS HA . 16094 1 176 . 1 1 33 33 LYS HB2 H 1 1.230 0.000 . 1 . . . . 33 LYS HB2 . 16094 1 177 . 1 1 33 33 LYS HB3 H 1 1.230 0.000 . 1 . . . . 33 LYS HB3 . 16094 1 178 . 1 1 33 33 LYS HD2 H 1 1.995 0.000 . 2 . . . . 33 LYS HD2 . 16094 1 179 . 1 1 33 33 LYS HD3 H 1 1.554 0.000 . 2 . . . . 33 LYS HD3 . 16094 1 180 . 1 1 33 33 LYS HE2 H 1 2.902 0.000 . 1 . . . . 33 LYS HE2 . 16094 1 181 . 1 1 33 33 LYS HE3 H 1 2.902 0.000 . 1 . . . . 33 LYS HE3 . 16094 1 182 . 1 1 33 33 LYS HG2 H 1 1.644 0.000 . 2 . . . . 33 LYS HG2 . 16094 1 183 . 1 1 33 33 LYS HG3 H 1 1.175 0.000 . 2 . . . . 33 LYS HG3 . 16094 1 184 . 1 1 34 34 THR H H 1 8.172 0.000 . 1 . . . . 34 THR H . 16094 1 185 . 1 1 34 34 THR HA H 1 5.027 0.000 . 1 . . . . 34 THR HA . 16094 1 186 . 1 1 34 34 THR HB H 1 3.992 0.000 . 1 . . . . 34 THR HB . 16094 1 187 . 1 1 34 34 THR HG21 H 1 0.750 0.000 . 1 . . . . 34 THR HG2 . 16094 1 188 . 1 1 34 34 THR HG22 H 1 0.750 0.000 . 1 . . . . 34 THR HG2 . 16094 1 189 . 1 1 34 34 THR HG23 H 1 0.750 0.000 . 1 . . . . 34 THR HG2 . 16094 1 190 . 1 1 35 35 PHE H H 1 9.298 0.000 . 1 . . . . 35 PHE H . 16094 1 191 . 1 1 35 35 PHE HA H 1 4.956 0.000 . 1 . . . . 35 PHE HA . 16094 1 192 . 1 1 35 35 PHE HB2 H 1 3.298 0.000 . 2 . . . . 35 PHE HB2 . 16094 1 193 . 1 1 35 35 PHE HB3 H 1 2.650 0.000 . 2 . . . . 35 PHE HB3 . 16094 1 194 . 1 1 35 35 PHE HD1 H 1 7.068 0.000 . 1 . . . . 35 PHE HD . 16094 1 195 . 1 1 35 35 PHE HD2 H 1 7.068 0.000 . 1 . . . . 35 PHE HD . 16094 1 196 . 1 1 35 35 PHE HE1 H 1 7.308 0.000 . 1 . . . . 35 PHE HE . 16094 1 197 . 1 1 35 35 PHE HE2 H 1 7.308 0.000 . 1 . . . . 35 PHE HE . 16094 1 198 . 1 1 36 36 ARG H H 1 8.421 0.000 . 1 . . . . 36 ARG H . 16094 1 199 . 1 1 36 36 ARG HA H 1 4.509 0.000 . 1 . . . . 36 ARG HA . 16094 1 200 . 1 1 36 36 ARG HB2 H 1 1.744 0.000 . 2 . . . . 36 ARG HB2 . 16094 1 201 . 1 1 36 36 ARG HB3 H 1 1.507 0.000 . 2 . . . . 36 ARG HB3 . 16094 1 202 . 1 1 36 36 ARG HD2 H 1 2.962 0.000 . 1 . . . . 36 ARG HD2 . 16094 1 203 . 1 1 36 36 ARG HD3 H 1 2.962 0.000 . 1 . . . . 36 ARG HD3 . 16094 1 204 . 1 1 36 36 ARG HG2 H 1 1.373 0.000 . 2 . . . . 36 ARG HG2 . 16094 1 205 . 1 1 36 36 ARG HG3 H 1 1.324 0.000 . 2 . . . . 36 ARG HG3 . 16094 1 206 . 1 1 37 37 TYR H H 1 8.675 0.000 . 1 . . . . 37 TYR H . 16094 1 207 . 1 1 37 37 TYR HA H 1 4.904 0.000 . 1 . . . . 37 TYR HA . 16094 1 208 . 1 1 37 37 TYR HB2 H 1 2.709 0.000 . 2 . . . . 37 TYR HB2 . 16094 1 209 . 1 1 37 37 TYR HB3 H 1 2.427 0.000 . 2 . . . . 37 TYR HB3 . 16094 1 210 . 1 1 38 38 ARG H H 1 8.469 0.000 . 1 . . . . 38 ARG H . 16094 1 211 . 1 1 38 38 ARG HA H 1 4.293 0.000 . 1 . . . . 38 ARG HA . 16094 1 212 . 1 1 38 38 ARG HB2 H 1 1.851 0.000 . 2 . . . . 38 ARG HB2 . 16094 1 213 . 1 1 38 38 ARG HB3 H 1 1.777 0.000 . 2 . . . . 38 ARG HB3 . 16094 1 214 . 1 1 38 38 ARG HD2 H 1 3.194 0.000 . 1 . . . . 38 ARG HD2 . 16094 1 215 . 1 1 38 38 ARG HD3 H 1 3.194 0.000 . 1 . . . . 38 ARG HD3 . 16094 1 216 . 1 1 38 38 ARG HG2 H 1 1.594 0.000 . 1 . . . . 38 ARG HG2 . 16094 1 217 . 1 1 38 38 ARG HG3 H 1 1.594 0.000 . 1 . . . . 38 ARG HG3 . 16094 1 218 . 1 1 39 39 GLY H H 1 8.696 0.000 . 1 . . . . 39 GLY H . 16094 1 219 . 1 1 40 40 SER H H 1 7.568 0.000 . 1 . . . . 40 SER H . 16094 1 220 . 1 1 40 40 SER HA H 1 4.850 0.000 . 1 . . . . 40 SER HA . 16094 1 221 . 1 1 40 40 SER HB2 H 1 3.743 0.000 . 2 . . . . 40 SER HB2 . 16094 1 222 . 1 1 40 40 SER HB3 H 1 3.706 0.000 . 2 . . . . 40 SER HB3 . 16094 1 223 . 1 1 41 41 GLY H H 1 8.913 0.000 . 1 . . . . 41 GLY H . 16094 1 224 . 1 1 41 41 GLY HA2 H 1 4.042 0.000 . 2 . . . . 41 GLY HA2 . 16094 1 225 . 1 1 41 41 GLY HA3 H 1 3.922 0.000 . 2 . . . . 41 GLY HA3 . 16094 1 226 . 1 1 42 42 GLY H H 1 9.134 0.000 . 1 . . . . 42 GLY H . 16094 1 227 . 1 1 43 43 ASN H H 1 8.595 0.000 . 1 . . . . 43 ASN H . 16094 1 228 . 1 1 43 43 ASN HA H 1 4.540 0.000 . 1 . . . . 43 ASN HA . 16094 1 229 . 1 1 43 43 ASN HB2 H 1 2.974 0.000 . 1 . . . . 43 ASN HB2 . 16094 1 230 . 1 1 43 43 ASN HB3 H 1 2.974 0.000 . 1 . . . . 43 ASN HB3 . 16094 1 231 . 1 1 45 45 ASN HB2 H 1 2.878 0.000 . 1 . . . . 45 ASN HB2 . 16094 1 232 . 1 1 45 45 ASN HB3 H 1 2.878 0.000 . 1 . . . . 45 ASN HB3 . 16094 1 233 . 1 1 46 46 ARG H H 1 7.194 0.000 . 1 . . . . 46 ARG H . 16094 1 234 . 1 1 46 46 ARG HA H 1 4.776 0.000 . 1 . . . . 46 ARG HA . 16094 1 235 . 1 1 46 46 ARG HB2 H 1 1.458 0.000 . 1 . . . . 46 ARG HB2 . 16094 1 236 . 1 1 46 46 ARG HB3 H 1 1.458 0.000 . 1 . . . . 46 ARG HB3 . 16094 1 237 . 1 1 46 46 ARG HD2 H 1 3.074 0.000 . 1 . . . . 46 ARG HD2 . 16094 1 238 . 1 1 46 46 ARG HD3 H 1 3.074 0.000 . 1 . . . . 46 ARG HD3 . 16094 1 239 . 1 1 46 46 ARG HG2 H 1 1.118 0.000 . 2 . . . . 46 ARG HG2 . 16094 1 240 . 1 1 46 46 ARG HG3 H 1 1.056 0.000 . 2 . . . . 46 ARG HG3 . 16094 1 241 . 1 1 47 47 PHE H H 1 9.821 0.000 . 1 . . . . 47 PHE H . 16094 1 242 . 1 1 47 47 PHE HA H 1 4.958 0.000 . 1 . . . . 47 PHE HA . 16094 1 243 . 1 1 47 47 PHE HB2 H 1 3.300 0.000 . 2 . . . . 47 PHE HB2 . 16094 1 244 . 1 1 47 47 PHE HB3 H 1 2.888 0.000 . 2 . . . . 47 PHE HB3 . 16094 1 245 . 1 1 47 47 PHE HD1 H 1 6.933 0.000 . 1 . . . . 47 PHE HD . 16094 1 246 . 1 1 47 47 PHE HD2 H 1 6.933 0.000 . 1 . . . . 47 PHE HD . 16094 1 247 . 1 1 47 47 PHE HE1 H 1 7.561 0.000 . 1 . . . . 47 PHE HE . 16094 1 248 . 1 1 47 47 PHE HE2 H 1 7.561 0.000 . 1 . . . . 47 PHE HE . 16094 1 249 . 1 1 48 48 LYS H H 1 9.851 0.000 . 1 . . . . 48 LYS H . 16094 1 250 . 1 1 48 48 LYS HA H 1 4.366 0.000 . 1 . . . . 48 LYS HA . 16094 1 251 . 1 1 48 48 LYS HB2 H 1 2.039 0.000 . 2 . . . . 48 LYS HB2 . 16094 1 252 . 1 1 48 48 LYS HB3 H 1 1.779 0.000 . 2 . . . . 48 LYS HB3 . 16094 1 253 . 1 1 48 48 LYS HD2 H 1 1.671 0.000 . 2 . . . . 48 LYS HD2 . 16094 1 254 . 1 1 48 48 LYS HD3 H 1 1.593 0.000 . 2 . . . . 48 LYS HD3 . 16094 1 255 . 1 1 48 48 LYS HE2 H 1 3.052 0.000 . 1 . . . . 48 LYS HE2 . 16094 1 256 . 1 1 48 48 LYS HE3 H 1 3.052 0.000 . 1 . . . . 48 LYS HE3 . 16094 1 257 . 1 1 48 48 LYS HG2 H 1 1.365 0.000 . 1 . . . . 48 LYS HG2 . 16094 1 258 . 1 1 48 48 LYS HG3 H 1 1.365 0.000 . 1 . . . . 48 LYS HG3 . 16094 1 259 . 1 1 49 49 THR H H 1 7.212 0.000 . 1 . . . . 49 THR H . 16094 1 260 . 1 1 49 49 THR HA H 1 4.654 0.000 . 1 . . . . 49 THR HA . 16094 1 261 . 1 1 49 49 THR HB H 1 4.491 0.000 . 1 . . . . 49 THR HB . 16094 1 262 . 1 1 49 49 THR HG21 H 1 1.216 0.000 . 1 . . . . 49 THR HG2 . 16094 1 263 . 1 1 49 49 THR HG22 H 1 1.216 0.000 . 1 . . . . 49 THR HG2 . 16094 1 264 . 1 1 49 49 THR HG23 H 1 1.216 0.000 . 1 . . . . 49 THR HG2 . 16094 1 265 . 1 1 50 50 LEU H H 1 8.060 0.000 . 1 . . . . 50 LEU H . 16094 1 266 . 1 1 50 50 LEU HA H 1 2.905 0.000 . 1 . . . . 50 LEU HA . 16094 1 267 . 1 1 50 50 LEU HB2 H 1 1.327 0.000 . 2 . . . . 50 LEU HB2 . 16094 1 268 . 1 1 50 50 LEU HB3 H 1 1.223 0.000 . 2 . . . . 50 LEU HB3 . 16094 1 269 . 1 1 50 50 LEU HD11 H 1 0.801 0.000 . 2 . . . . 50 LEU HD1 . 16094 1 270 . 1 1 50 50 LEU HD12 H 1 0.801 0.000 . 2 . . . . 50 LEU HD1 . 16094 1 271 . 1 1 50 50 LEU HD13 H 1 0.801 0.000 . 2 . . . . 50 LEU HD1 . 16094 1 272 . 1 1 50 50 LEU HD21 H 1 0.762 0.000 . 2 . . . . 50 LEU HD2 . 16094 1 273 . 1 1 50 50 LEU HD22 H 1 0.762 0.000 . 2 . . . . 50 LEU HD2 . 16094 1 274 . 1 1 50 50 LEU HD23 H 1 0.762 0.000 . 2 . . . . 50 LEU HD2 . 16094 1 275 . 1 1 50 50 LEU HG H 1 1.179 0.000 . 1 . . . . 50 LEU HG . 16094 1 276 . 1 1 51 51 GLU H H 1 8.924 0.000 . 1 . . . . 51 GLU H . 16094 1 277 . 1 1 51 51 GLU HA H 1 3.880 0.000 . 1 . . . . 51 GLU HA . 16094 1 278 . 1 1 51 51 GLU HB2 H 1 1.966 0.000 . 2 . . . . 51 GLU HB2 . 16094 1 279 . 1 1 51 51 GLU HB3 H 1 1.842 0.000 . 2 . . . . 51 GLU HB3 . 16094 1 280 . 1 1 51 51 GLU HG2 H 1 2.399 0.000 . 2 . . . . 51 GLU HG2 . 16094 1 281 . 1 1 51 51 GLU HG3 H 1 2.193 0.000 . 2 . . . . 51 GLU HG3 . 16094 1 282 . 1 1 52 52 ASP H H 1 7.863 0.000 . 1 . . . . 52 ASP H . 16094 1 283 . 1 1 52 52 ASP HA H 1 4.357 0.000 . 1 . . . . 52 ASP HA . 16094 1 284 . 1 1 52 52 ASP HB2 H 1 2.810 0.000 . 2 . . . . 52 ASP HB2 . 16094 1 285 . 1 1 52 52 ASP HB3 H 1 2.748 0.000 . 2 . . . . 52 ASP HB3 . 16094 1 286 . 1 1 53 53 CYS H H 1 7.044 0.000 . 1 . . . . 53 CYS H . 16094 1 287 . 1 1 53 53 CYS HA H 1 1.886 0.000 . 1 . . . . 53 CYS HA . 16094 1 288 . 1 1 53 53 CYS HB2 H 1 3.038 0.000 . 2 . . . . 53 CYS HB2 . 16094 1 289 . 1 1 53 53 CYS HB3 H 1 2.672 0.000 . 2 . . . . 53 CYS HB3 . 16094 1 290 . 1 1 54 54 GLU H H 1 8.840 0.000 . 1 . . . . 54 GLU H . 16094 1 291 . 1 1 54 54 GLU HA H 1 3.634 0.000 . 1 . . . . 54 GLU HA . 16094 1 292 . 1 1 54 54 GLU HB2 H 1 2.507 0.000 . 2 . . . . 54 GLU HB2 . 16094 1 293 . 1 1 54 54 GLU HB3 H 1 1.838 0.000 . 2 . . . . 54 GLU HB3 . 16094 1 294 . 1 1 54 54 GLU HG2 H 1 1.926 0.000 . 1 . . . . 54 GLU HG2 . 16094 1 295 . 1 1 54 54 GLU HG3 H 1 1.926 0.000 . 1 . . . . 54 GLU HG3 . 16094 1 296 . 1 1 55 55 ALA H H 1 8.292 0.000 . 1 . . . . 55 ALA H . 16094 1 297 . 1 1 55 55 ALA HA H 1 3.999 0.000 . 1 . . . . 55 ALA HA . 16094 1 298 . 1 1 55 55 ALA HB1 H 1 1.403 0.000 . 1 . . . . 55 ALA HB . 16094 1 299 . 1 1 55 55 ALA HB2 H 1 1.403 0.000 . 1 . . . . 55 ALA HB . 16094 1 300 . 1 1 55 55 ALA HB3 H 1 1.403 0.000 . 1 . . . . 55 ALA HB . 16094 1 301 . 1 1 56 56 THR H H 1 7.184 0.000 . 1 . . . . 56 THR H . 16094 1 302 . 1 1 56 56 THR HA H 1 3.924 0.000 . 1 . . . . 56 THR HA . 16094 1 303 . 1 1 56 56 THR HB H 1 3.724 0.000 . 1 . . . . 56 THR HB . 16094 1 304 . 1 1 56 56 THR HG21 H 1 1.194 0.000 . 1 . . . . 56 THR HG2 . 16094 1 305 . 1 1 56 56 THR HG22 H 1 1.194 0.000 . 1 . . . . 56 THR HG2 . 16094 1 306 . 1 1 56 56 THR HG23 H 1 1.194 0.000 . 1 . . . . 56 THR HG2 . 16094 1 307 . 1 1 57 57 CYS H H 1 7.658 0.000 . 1 . . . . 57 CYS H . 16094 1 308 . 1 1 57 57 CYS HA H 1 4.711 0.000 . 1 . . . . 57 CYS HA . 16094 1 309 . 1 1 57 57 CYS HB2 H 1 1.817 0.000 . 2 . . . . 57 CYS HB2 . 16094 1 310 . 1 1 57 57 CYS HB3 H 1 1.533 0.000 . 2 . . . . 57 CYS HB3 . 16094 1 311 . 1 1 58 58 VAL H H 1 8.253 0.000 . 1 . . . . 58 VAL H . 16094 1 312 . 1 1 58 58 VAL HA H 1 4.138 0.000 . 1 . . . . 58 VAL HA . 16094 1 313 . 1 1 58 58 VAL HB H 1 2.180 0.000 . 1 . . . . 58 VAL HB . 16094 1 314 . 1 1 58 58 VAL HG11 H 1 0.964 0.000 . 1 . . . . 58 VAL HG1 . 16094 1 315 . 1 1 58 58 VAL HG12 H 1 0.964 0.000 . 1 . . . . 58 VAL HG1 . 16094 1 316 . 1 1 58 58 VAL HG13 H 1 0.964 0.000 . 1 . . . . 58 VAL HG1 . 16094 1 317 . 1 1 58 58 VAL HG21 H 1 0.964 0.000 . 1 . . . . 58 VAL HG2 . 16094 1 318 . 1 1 58 58 VAL HG22 H 1 0.964 0.000 . 1 . . . . 58 VAL HG2 . 16094 1 319 . 1 1 58 58 VAL HG23 H 1 0.964 0.000 . 1 . . . . 58 VAL HG2 . 16094 1 320 . 1 1 59 59 THR H H 1 8.143 0.000 . 1 . . . . 59 THR H . 16094 1 321 . 1 1 59 59 THR HA H 1 4.272 0.000 . 1 . . . . 59 THR HA . 16094 1 322 . 1 1 59 59 THR HB H 1 4.172 0.000 . 1 . . . . 59 THR HB . 16094 1 323 . 1 1 59 59 THR HG21 H 1 1.089 0.000 . 1 . . . . 59 THR HG2 . 16094 1 324 . 1 1 59 59 THR HG22 H 1 1.089 0.000 . 1 . . . . 59 THR HG2 . 16094 1 325 . 1 1 59 59 THR HG23 H 1 1.089 0.000 . 1 . . . . 59 THR HG2 . 16094 1 326 . 1 1 60 60 ALA H H 1 8.074 0.000 . 1 . . . . 60 ALA H . 16094 1 327 . 1 1 60 60 ALA HA H 1 4.347 0.000 . 1 . . . . 60 ALA HA . 16094 1 328 . 1 1 60 60 ALA HB1 H 1 1.346 0.000 . 1 . . . . 60 ALA HB . 16094 1 329 . 1 1 60 60 ALA HB2 H 1 1.346 0.000 . 1 . . . . 60 ALA HB . 16094 1 330 . 1 1 60 60 ALA HB3 H 1 1.346 0.000 . 1 . . . . 60 ALA HB . 16094 1 331 . 1 1 61 61 GLU H H 1 7.964 0.000 . 1 . . . . 61 GLU H . 16094 1 332 . 1 1 61 61 GLU HA H 1 4.086 0.000 . 1 . . . . 61 GLU HA . 16094 1 333 . 1 1 61 61 GLU HB2 H 1 2.019 0.000 . 2 . . . . 61 GLU HB2 . 16094 1 334 . 1 1 61 61 GLU HB3 H 1 1.866 0.000 . 2 . . . . 61 GLU HB3 . 16094 1 335 . 1 1 61 61 GLU HG2 H 1 2.024 0.000 . 2 . . . . 61 GLU HG2 . 16094 1 336 . 1 1 61 61 GLU HG3 H 1 2.196 0.000 . 2 . . . . 61 GLU HG3 . 16094 1 stop_ save_