data_25260 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25260 _Entry.Title ; Solution structure of human insulin at pH 1.9 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-02 _Entry.Accession_date 2014-10-02 _Entry.Last_release_date 2016-09-13 _Entry.Original_release_date 2016-09-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Rozalie Hexnerova . . . . 25260 2 Kvetoslava Krizkova . . . . 25260 3 Lenka Maletinska . . . . 25260 4 Jiri Jiracek . . . . 25260 5 Andrzej Brzozowski . M. . . 25260 6 Lenka Zakova . . . . 25260 7 Vaclav Veverka . . . . 25260 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' . 25260 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID insulin . 25260 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25260 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 131 25260 '15N chemical shifts' 40 25260 '1H chemical shifts' 355 25260 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-09-13 2014-10-02 update BMRB 'update entry citation' 25260 1 . . 2014-12-08 2014-10-02 original author 'original release' 25260 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25261 '[GlnB22]-insulin mutant at pH 1.9' 25260 PDB 2MVC 'BMRB Entry Tracking System' 25260 PDB 2hiu . 25260 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25260 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25423173 _Citation.Full_citation . _Citation.Title ; Structural and Functional Study of the GlnB22-Insulin Mutant Responsible for Maturity-Onset Diabetes of the Young ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plos ONE' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 11 _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 e112883 _Citation.Page_last e112883 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kvetoslava Krizkova . . . . 25260 1 2 Vaclav Veverka . . . . 25260 1 3 Lenka Maletinska . . . . 25260 1 4 Rozalie Hexnerova . . . . 25260 1 5 Andrzej Brzozowski . . . . 25260 1 6 Jiri Jiracek . M. . . 25260 1 7 Lenka Zakova . . . . 25260 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25260 _Assembly.ID 1 _Assembly.Name 'human insulin' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 entity_1 1 $entity_1 A . yes native no no . . . 25260 1 2 entity_2 2 $entity_2 B . yes native no no . . . 25260 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 11 11 SG . . 6 CYS SG . . 11 CYS SG 25260 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 2 . 2 CYS 7 7 SG . . 7 CYS SG . . 28 CYS SG 25260 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 2 . 2 CYS 19 19 SG . . 20 CYS SG . . 40 CYS SG 25260 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25260 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIVEQCCTSICSLYQLENYC N ; _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 21 _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 2383.700 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 25260 1 2 2 ILE . 25260 1 3 3 VAL . 25260 1 4 4 GLU . 25260 1 5 5 GLN . 25260 1 6 6 CYS . 25260 1 7 7 CYS . 25260 1 8 8 THR . 25260 1 9 9 SER . 25260 1 10 10 ILE . 25260 1 11 11 CYS . 25260 1 12 12 SER . 25260 1 13 13 LEU . 25260 1 14 14 TYR . 25260 1 15 15 GLN . 25260 1 16 16 LEU . 25260 1 17 17 GLU . 25260 1 18 18 ASN . 25260 1 19 19 TYR . 25260 1 20 20 CYS . 25260 1 21 21 ASN . 25260 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 . GLY 1 1 25260 1 . ILE 2 2 25260 1 . VAL 3 3 25260 1 . GLU 4 4 25260 1 . GLN 5 5 25260 1 . CYS 6 6 25260 1 . CYS 7 7 25260 1 . THR 8 8 25260 1 . SER 9 9 25260 1 . ILE 10 10 25260 1 . CYS 11 11 25260 1 . SER 12 12 25260 1 . LEU 13 13 25260 1 . TYR 14 14 25260 1 . GLN 15 15 25260 1 . LEU 16 16 25260 1 . GLU 17 17 25260 1 . ASN 18 18 25260 1 . TYR 19 19 25260 1 . CYS 20 20 25260 1 . ASN 21 21 25260 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 25260 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKT ; _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 30 _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 3433.981 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 22 PHE . 25260 2 2 23 VAL . 25260 2 3 24 ASN . 25260 2 4 25 GLN . 25260 2 5 26 HIS . 25260 2 6 27 LEU . 25260 2 7 28 CYS . 25260 2 8 29 GLY . 25260 2 9 30 SER . 25260 2 10 31 HIS . 25260 2 11 32 LEU . 25260 2 12 33 VAL . 25260 2 13 34 GLU . 25260 2 14 35 ALA . 25260 2 15 36 LEU . 25260 2 16 37 TYR . 25260 2 17 38 LEU . 25260 2 18 39 VAL . 25260 2 19 40 CYS . 25260 2 20 41 GLY . 25260 2 21 42 GLU . 25260 2 22 43 ARG . 25260 2 23 44 GLY . 25260 2 24 45 PHE . 25260 2 25 46 PHE . 25260 2 26 47 TYR . 25260 2 27 48 THR . 25260 2 28 49 PRO . 25260 2 29 50 LYS . 25260 2 30 51 THR . 25260 2 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 25260 2 . VAL 2 2 25260 2 . ASN 3 3 25260 2 . GLN 4 4 25260 2 . HIS 5 5 25260 2 . LEU 6 6 25260 2 . CYS 7 7 25260 2 . GLY 8 8 25260 2 . SER 9 9 25260 2 . HIS 10 10 25260 2 . LEU 11 11 25260 2 . VAL 12 12 25260 2 . GLU 13 13 25260 2 . ALA 14 14 25260 2 . LEU 15 15 25260 2 . TYR 16 16 25260 2 . LEU 17 17 25260 2 . VAL 18 18 25260 2 . CYS 19 19 25260 2 . GLY 20 20 25260 2 . GLU 21 21 25260 2 . ARG 22 22 25260 2 . GLY 23 23 25260 2 . PHE 24 24 25260 2 . PHE 25 25 25260 2 . TYR 26 26 25260 2 . THR 27 27 25260 2 . PRO 28 28 25260 2 . LYS 29 29 25260 2 . THR 30 30 25260 2 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 25260 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25260 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25260 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 25260 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25260 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25260 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25260 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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_1 'natural abundance' . . 1 $entity_1 . . 4 . . mM . . . . 25260 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 4 . . mM . . . . 25260 1 3 'acetic acid' '[U-99% 2H]' . . . . . . 20 . . % . . . . 25260 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25260 1 5 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 25260 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 25260 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 1.9 . pH 25260 1 pressure 1 . atm 25260 1 temperature 298 . K 25260 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25260 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25260 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25260 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25260 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25260 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25260 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25260 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25260 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25260 3 stop_ save_ save_Yasara _Software.Sf_category software _Software.Sf_framecode Yasara _Software.Entry_ID 25260 _Software.ID 4 _Software.Name Yasara _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID n/a . . 25260 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25260 4 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 25260 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25260 _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 . 600 . . . 25260 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 25260 _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 . . . . . . . . . . . . . . . . 25260 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25260 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25260 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25260 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 25260 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25260 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25260 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25260 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 25260 _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' . . . 25260 1 2 '2D 1H-1H NOESY' . . . 25260 1 3 '2D 1H-13C HSQC' . . . 25260 1 4 '2D 1H-1H TOCSY' . . . 25260 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 GLY HA2 H 1 4.031 0.015 . 2 . . . A 1 GLY HA2 . 25260 1 2 . 1 1 1 1 GLY HA3 H 1 4.031 0.015 . 2 . . . A 1 GLY HA3 . 25260 1 3 . 1 1 1 1 GLY CA C 13 43.476 0.100 . 1 . . . A 1 GLY CA . 25260 1 4 . 1 1 2 2 ILE H H 1 8.536 0.015 . 1 . . . A 2 ILE H . 25260 1 5 . 1 1 2 2 ILE HA H 1 3.977 0.015 . 1 . . . A 2 ILE HA . 25260 1 6 . 1 1 2 2 ILE HB H 1 1.229 0.015 . 1 . . . A 2 ILE HB . 25260 1 7 . 1 1 2 2 ILE HG12 H 1 1.201 0.015 . 2 . . . A 2 ILE HG12 . 25260 1 8 . 1 1 2 2 ILE HG13 H 1 0.986 0.015 . 2 . . . A 2 ILE HG13 . 25260 1 9 . 1 1 2 2 ILE HG21 H 1 0.789 0.015 . 1 . . . A 2 ILE HG21 . 25260 1 10 . 1 1 2 2 ILE HG22 H 1 0.789 0.015 . 1 . . . A 2 ILE HG22 . 25260 1 11 . 1 1 2 2 ILE HG23 H 1 0.789 0.015 . 1 . . . A 2 ILE HG23 . 25260 1 12 . 1 1 2 2 ILE HD11 H 1 0.653 0.015 . 1 . . . A 2 ILE HD11 . 25260 1 13 . 1 1 2 2 ILE HD12 H 1 0.653 0.015 . 1 . . . A 2 ILE HD12 . 25260 1 14 . 1 1 2 2 ILE HD13 H 1 0.653 0.015 . 1 . . . A 2 ILE HD13 . 25260 1 15 . 1 1 2 2 ILE CB C 13 34.077 0.100 . 1 . . . A 2 ILE CB . 25260 1 16 . 1 1 2 2 ILE CG1 C 13 28.104 0.100 . 1 . . . A 2 ILE CG1 . 25260 1 17 . 1 1 2 2 ILE CG2 C 13 16.814 0.100 . 1 . . . A 2 ILE CG2 . 25260 1 18 . 1 1 2 2 ILE CD1 C 13 14.119 0.100 . 1 . . . A 2 ILE CD1 . 25260 1 19 . 1 1 2 2 ILE N N 15 123.472 0.100 . 1 . . . A 2 ILE N . 25260 1 20 . 1 1 3 3 VAL H H 1 8.149 0.015 . 1 . . . A 3 VAL H . 25260 1 21 . 1 1 3 3 VAL HA H 1 3.685 0.015 . 1 . . . A 3 VAL HA . 25260 1 22 . 1 1 3 3 VAL HB H 1 1.949 0.015 . 1 . . . A 3 VAL HB . 25260 1 23 . 1 1 3 3 VAL HG11 H 1 0.952 0.015 . 2 . . . A 3 VAL HG11 . 25260 1 24 . 1 1 3 3 VAL HG12 H 1 0.952 0.015 . 2 . . . A 3 VAL HG12 . 25260 1 25 . 1 1 3 3 VAL HG13 H 1 0.952 0.015 . 2 . . . A 3 VAL HG13 . 25260 1 26 . 1 1 3 3 VAL HG21 H 1 0.903 0.015 . 2 . . . A 3 VAL HG21 . 25260 1 27 . 1 1 3 3 VAL HG22 H 1 0.903 0.015 . 2 . . . A 3 VAL HG22 . 25260 1 28 . 1 1 3 3 VAL HG23 H 1 0.903 0.015 . 2 . . . A 3 VAL HG23 . 25260 1 29 . 1 1 3 3 VAL CA C 13 65.327 0.100 . 1 . . . A 3 VAL CA . 25260 1 30 . 1 1 3 3 VAL CB C 13 32.064 0.100 . 1 . . . A 3 VAL CB . 25260 1 31 . 1 1 3 3 VAL CG1 C 13 21.491 0.100 . 2 . . . A 3 VAL CG1 . 25260 1 32 . 1 1 3 3 VAL CG2 C 13 21.183 0.100 . 2 . . . A 3 VAL CG2 . 25260 1 33 . 1 1 3 3 VAL N N 15 125.51 0.100 . 1 . . . A 3 VAL N . 25260 1 34 . 1 1 4 4 GLU H H 1 8.161 0.015 . 1 . . . A 4 GLU H . 25260 1 35 . 1 1 4 4 GLU HA H 1 4.275 0.015 . 1 . . . A 4 GLU HA . 25260 1 36 . 1 1 4 4 GLU HB2 H 1 2.119 0.015 . 2 . . . A 4 GLU HB2 . 25260 1 37 . 1 1 4 4 GLU HB3 H 1 2.119 0.015 . 2 . . . A 4 GLU HB3 . 25260 1 38 . 1 1 4 4 GLU HG2 H 1 2.521 0.015 . 2 . . . A 4 GLU HG2 . 25260 1 39 . 1 1 4 4 GLU HG3 H 1 2.521 0.015 . 2 . . . A 4 GLU HG3 . 25260 1 40 . 1 1 4 4 GLU CA C 13 57.314 0.100 . 1 . . . A 4 GLU CA . 25260 1 41 . 1 1 4 4 GLU CB C 13 27.989 0.100 . 1 . . . A 4 GLU CB . 25260 1 42 . 1 1 4 4 GLU CG C 13 33.09 0.100 . 1 . . . A 4 GLU CG . 25260 1 43 . 1 1 4 4 GLU N N 15 125.884 0.100 . 1 . . . A 4 GLU N . 25260 1 44 . 1 1 5 5 GLN H H 1 8.299 0.015 . 1 . . . A 5 GLN H . 25260 1 45 . 1 1 5 5 GLN HA H 1 4.1 0.015 . 1 . . . A 5 GLN HA . 25260 1 46 . 1 1 5 5 GLN HB2 H 1 2.133 0.015 . 2 . . . A 5 GLN HB2 . 25260 1 47 . 1 1 5 5 GLN HB3 H 1 2.095 0.015 . 2 . . . A 5 GLN HB3 . 25260 1 48 . 1 1 5 5 GLN HG2 H 1 2.508 0.015 . 2 . . . A 5 GLN HG2 . 25260 1 49 . 1 1 5 5 GLN HG3 H 1 2.429 0.015 . 2 . . . A 5 GLN HG3 . 25260 1 50 . 1 1 5 5 GLN HE21 H 1 6.925 0.015 . 2 . . . A 5 GLN HE21 . 25260 1 51 . 1 1 5 5 GLN HE22 H 1 7.542 0.015 . 2 . . . A 5 GLN HE22 . 25260 1 52 . 1 1 5 5 GLN CA C 13 58.845 0.100 . 1 . . . A 5 GLN CA . 25260 1 53 . 1 1 5 5 GLN CB C 13 29.325 0.100 . 1 . . . A 5 GLN CB . 25260 1 54 . 1 1 5 5 GLN CG C 13 34.115 0.100 . 1 . . . A 5 GLN CG . 25260 1 55 . 1 1 5 5 GLN NE2 N 15 113.918 0.100 . 1 . . . A 5 GLN NE2 . 25260 1 56 . 1 1 6 6 CYS H H 1 8.337 0.015 . 1 . . . A 6 CYS H . 25260 1 57 . 1 1 6 6 CYS HA H 1 4.946 0.015 . 1 . . . A 6 CYS HA . 25260 1 58 . 1 1 6 6 CYS HB2 H 1 2.895 0.015 . 2 . . . A 6 CYS HB2 . 25260 1 59 . 1 1 6 6 CYS HB3 H 1 3.373 0.015 . 2 . . . A 6 CYS HB3 . 25260 1 60 . 1 1 7 7 CYS H H 1 8.297 0.015 . 1 . . . A 7 CYS H . 25260 1 61 . 1 1 7 7 CYS HA H 1 4.869 0.015 . 1 . . . A 7 CYS HA . 25260 1 62 . 1 1 7 7 CYS HB2 H 1 3.327 0.015 . 2 . . . A 7 CYS HB2 . 25260 1 63 . 1 1 7 7 CYS HB3 H 1 3.801 0.015 . 2 . . . A 7 CYS HB3 . 25260 1 64 . 1 1 7 7 CYS CA C 13 57.236 0.100 . 1 . . . A 7 CYS CA . 25260 1 65 . 1 1 7 7 CYS CB C 13 38.994 0.100 . 1 . . . A 7 CYS CB . 25260 1 66 . 1 1 8 8 THR H H 1 8.27 0.015 . 1 . . . A 8 THR H . 25260 1 67 . 1 1 8 8 THR HA H 1 4.087 0.015 . 1 . . . A 8 THR HA . 25260 1 68 . 1 1 8 8 THR HB H 1 4.423 0.015 . 1 . . . A 8 THR HB . 25260 1 69 . 1 1 8 8 THR HG21 H 1 1.27 0.015 . 1 . . . A 8 THR HG21 . 25260 1 70 . 1 1 8 8 THR HG22 H 1 1.27 0.015 . 1 . . . A 8 THR HG22 . 25260 1 71 . 1 1 8 8 THR HG23 H 1 1.27 0.015 . 1 . . . A 8 THR HG23 . 25260 1 72 . 1 1 8 8 THR CA C 13 64.845 0.100 . 1 . . . A 8 THR CA . 25260 1 73 . 1 1 8 8 THR CB C 13 68.652 0.100 . 1 . . . A 8 THR CB . 25260 1 74 . 1 1 8 8 THR CG2 C 13 22.316 0.100 . 1 . . . A 8 THR CG2 . 25260 1 75 . 1 1 8 8 THR N N 15 122.151 0.100 . 1 . . . A 8 THR N . 25260 1 76 . 1 1 9 9 SER H H 1 7.471 0.015 . 1 . . . A 9 SER H . 25260 1 77 . 1 1 9 9 SER HA H 1 4.801 0.015 . 1 . . . A 9 SER HA . 25260 1 78 . 1 1 9 9 SER HB2 H 1 4.058 0.015 . 2 . . . A 9 SER HB2 . 25260 1 79 . 1 1 9 9 SER HB3 H 1 3.915 0.015 . 2 . . . A 9 SER HB3 . 25260 1 80 . 1 1 9 9 SER CA C 13 56.219 0.100 . 1 . . . A 9 SER CA . 25260 1 81 . 1 1 9 9 SER CB C 13 64.263 0.100 . 1 . . . A 9 SER CB . 25260 1 82 . 1 1 10 10 ILE H H 1 7.857 0.015 . 1 . . . A 10 ILE H . 25260 1 83 . 1 1 10 10 ILE HA H 1 4.378 0.015 . 1 . . . A 10 ILE HA . 25260 1 84 . 1 1 10 10 ILE HB H 1 1.581 0.015 . 1 . . . A 10 ILE HB . 25260 1 85 . 1 1 10 10 ILE HG12 H 1 1.095 0.015 . 2 . . . A 10 ILE HG12 . 25260 1 86 . 1 1 10 10 ILE HG13 H 1 0.447 0.015 . 2 . . . A 10 ILE HG13 . 25260 1 87 . 1 1 10 10 ILE HG21 H 1 0.657 0.015 . 1 . . . A 10 ILE HG21 . 25260 1 88 . 1 1 10 10 ILE HG22 H 1 0.657 0.015 . 1 . . . A 10 ILE HG22 . 25260 1 89 . 1 1 10 10 ILE HG23 H 1 0.657 0.015 . 1 . . . A 10 ILE HG23 . 25260 1 90 . 1 1 10 10 ILE HD11 H 1 0.527 0.015 . 1 . . . A 10 ILE HD11 . 25260 1 91 . 1 1 10 10 ILE HD12 H 1 0.527 0.015 . 1 . . . A 10 ILE HD12 . 25260 1 92 . 1 1 10 10 ILE HD13 H 1 0.527 0.015 . 1 . . . A 10 ILE HD13 . 25260 1 93 . 1 1 10 10 ILE CA C 13 60.082 0.100 . 1 . . . A 10 ILE CA . 25260 1 94 . 1 1 10 10 ILE CB C 13 39.241 0.100 . 1 . . . A 10 ILE CB . 25260 1 95 . 1 1 10 10 ILE CG1 C 13 27.086 0.100 . 1 . . . A 10 ILE CG1 . 25260 1 96 . 1 1 10 10 ILE CG2 C 13 17.49 0.100 . 1 . . . A 10 ILE CG2 . 25260 1 97 . 1 1 10 10 ILE CD1 C 13 12.557 0.100 . 1 . . . A 10 ILE CD1 . 25260 1 98 . 1 1 10 10 ILE N N 15 119.738 0.100 . 1 . . . A 10 ILE N . 25260 1 99 . 1 1 11 11 CYS H H 1 9.732 0.015 . 1 . . . A 11 CYS H . 25260 1 100 . 1 1 12 12 SER H H 1 8.788 0.015 . 1 . . . A 12 SER H . 25260 1 101 . 1 1 12 12 SER HA H 1 4.616 0.015 . 1 . . . A 12 SER HA . 25260 1 102 . 1 1 12 12 SER HB2 H 1 4.331 0.015 . 2 . . . A 12 SER HB2 . 25260 1 103 . 1 1 12 12 SER HB3 H 1 4.023 0.015 . 2 . . . A 12 SER HB3 . 25260 1 104 . 1 1 12 12 SER CA C 13 56.713 0.100 . 1 . . . A 12 SER CA . 25260 1 105 . 1 1 12 12 SER CB C 13 65.844 0.100 . 1 . . . A 12 SER CB . 25260 1 106 . 1 1 12 12 SER N N 15 119.584 0.100 . 1 . . . A 12 SER N . 25260 1 107 . 1 1 13 13 LEU H H 1 8.647 0.015 . 1 . . . A 13 LEU H . 25260 1 108 . 1 1 13 13 LEU HA H 1 3.871 0.015 . 1 . . . A 13 LEU HA . 25260 1 109 . 1 1 13 13 LEU HB2 H 1 1.358 0.015 . 2 . . . A 13 LEU HB2 . 25260 1 110 . 1 1 13 13 LEU HB3 H 1 1.358 0.015 . 2 . . . A 13 LEU HB3 . 25260 1 111 . 1 1 13 13 LEU HG H 1 1.431 0.015 . 1 . . . A 13 LEU HG . 25260 1 112 . 1 1 13 13 LEU HD11 H 1 0.811 0.015 . 2 . . . A 13 LEU HD11 . 25260 1 113 . 1 1 13 13 LEU HD12 H 1 0.811 0.015 . 2 . . . A 13 LEU HD12 . 25260 1 114 . 1 1 13 13 LEU HD13 H 1 0.811 0.015 . 2 . . . A 13 LEU HD13 . 25260 1 115 . 1 1 13 13 LEU HD21 H 1 0.752 0.015 . 2 . . . A 13 LEU HD21 . 25260 1 116 . 1 1 13 13 LEU HD22 H 1 0.752 0.015 . 2 . . . A 13 LEU HD22 . 25260 1 117 . 1 1 13 13 LEU HD23 H 1 0.752 0.015 . 2 . . . A 13 LEU HD23 . 25260 1 118 . 1 1 13 13 LEU CA C 13 58.502 0.100 . 1 . . . A 13 LEU CA . 25260 1 119 . 1 1 13 13 LEU CB C 13 41.333 0.100 . 1 . . . A 13 LEU CB . 25260 1 120 . 1 1 13 13 LEU CG C 13 27.026 0.100 . 1 . . . A 13 LEU CG . 25260 1 121 . 1 1 13 13 LEU N N 15 123.958 0.100 . 1 . . . A 13 LEU N . 25260 1 122 . 1 1 14 14 TYR H H 1 7.509 0.015 . 1 . . . A 14 TYR H . 25260 1 123 . 1 1 14 14 TYR HA H 1 4.176 0.015 . 1 . . . A 14 TYR HA . 25260 1 124 . 1 1 14 14 TYR HB2 H 1 2.917 0.015 . 2 . . . A 14 TYR HB2 . 25260 1 125 . 1 1 14 14 TYR HB3 H 1 3.013 0.015 . 2 . . . A 14 TYR HB3 . 25260 1 126 . 1 1 14 14 TYR HD1 H 1 7.07 0.015 . 3 . . . A 14 TYR HD1 . 25260 1 127 . 1 1 14 14 TYR HD2 H 1 7.07 0.015 . 3 . . . A 14 TYR HD2 . 25260 1 128 . 1 1 14 14 TYR HE1 H 1 6.844 0.015 . 3 . . . A 14 TYR HE1 . 25260 1 129 . 1 1 14 14 TYR HE2 H 1 6.844 0.015 . 3 . . . A 14 TYR HE2 . 25260 1 130 . 1 1 14 14 TYR CA C 13 60.217 0.100 . 1 . . . A 14 TYR CA . 25260 1 131 . 1 1 14 14 TYR CB C 13 37.838 0.100 . 1 . . . A 14 TYR CB . 25260 1 132 . 1 1 14 14 TYR N N 15 117.677 0.100 . 1 . . . A 14 TYR N . 25260 1 133 . 1 1 15 15 GLN H H 1 7.576 0.015 . 1 . . . A 15 GLN H . 25260 1 134 . 1 1 15 15 GLN HA H 1 4.005 0.015 . 1 . . . A 15 GLN HA . 25260 1 135 . 1 1 15 15 GLN HB2 H 1 2.053 0.015 . 2 . . . A 15 GLN HB2 . 25260 1 136 . 1 1 15 15 GLN HB3 H 1 2.408 0.015 . 2 . . . A 15 GLN HB3 . 25260 1 137 . 1 1 15 15 GLN HG2 H 1 2.46 0.015 . 2 . . . A 15 GLN HG2 . 25260 1 138 . 1 1 15 15 GLN HG3 H 1 2.415 0.015 . 2 . . . A 15 GLN HG3 . 25260 1 139 . 1 1 15 15 GLN HE21 H 1 6.973 0.015 . 2 . . . A 15 GLN HE21 . 25260 1 140 . 1 1 15 15 GLN HE22 H 1 7.521 0.015 . 2 . . . A 15 GLN HE22 . 25260 1 141 . 1 1 15 15 GLN CA C 13 58.674 0.100 . 1 . . . A 15 GLN CA . 25260 1 142 . 1 1 15 15 GLN CB C 13 29.196 0.100 . 1 . . . A 15 GLN CB . 25260 1 143 . 1 1 15 15 GLN CG C 13 35.235 0.100 . 1 . . . A 15 GLN CG . 25260 1 144 . 1 1 15 15 GLN N N 15 120.146 0.100 . 1 . . . A 15 GLN N . 25260 1 145 . 1 1 15 15 GLN NE2 N 15 113.922 0.100 . 1 . . . A 15 GLN NE2 . 25260 1 146 . 1 1 16 16 LEU H H 1 8.116 0.015 . 1 . . . A 16 LEU H . 25260 1 147 . 1 1 16 16 LEU HA H 1 4.191 0.015 . 1 . . . A 16 LEU HA . 25260 1 148 . 1 1 16 16 LEU HB2 H 1 1.944 0.015 . 2 . . . A 16 LEU HB2 . 25260 1 149 . 1 1 16 16 LEU HB3 H 1 1.606 0.015 . 2 . . . A 16 LEU HB3 . 25260 1 150 . 1 1 16 16 LEU HG H 1 1.758 0.015 . 1 . . . A 16 LEU HG . 25260 1 151 . 1 1 16 16 LEU HD11 H 1 0.861 0.015 . 2 . . . A 16 LEU HD11 . 25260 1 152 . 1 1 16 16 LEU HD12 H 1 0.861 0.015 . 2 . . . A 16 LEU HD12 . 25260 1 153 . 1 1 16 16 LEU HD13 H 1 0.861 0.015 . 2 . . . A 16 LEU HD13 . 25260 1 154 . 1 1 16 16 LEU HD21 H 1 0.812 0.015 . 2 . . . A 16 LEU HD21 . 25260 1 155 . 1 1 16 16 LEU HD22 H 1 0.812 0.015 . 2 . . . A 16 LEU HD22 . 25260 1 156 . 1 1 16 16 LEU HD23 H 1 0.812 0.015 . 2 . . . A 16 LEU HD23 . 25260 1 157 . 1 1 16 16 LEU CA C 13 58.313 0.100 . 1 . . . A 16 LEU CA . 25260 1 158 . 1 1 16 16 LEU CB C 13 42.194 0.100 . 1 . . . A 16 LEU CB . 25260 1 159 . 1 1 16 16 LEU CG C 13 27.118 0.100 . 1 . . . A 16 LEU CG . 25260 1 160 . 1 1 16 16 LEU CD1 C 13 25.784 0.100 . 2 . . . A 16 LEU CD1 . 25260 1 161 . 1 1 16 16 LEU CD2 C 13 25.244 0.100 . 2 . . . A 16 LEU CD2 . 25260 1 162 . 1 1 16 16 LEU N N 15 122.31 0.100 . 1 . . . A 16 LEU N . 25260 1 163 . 1 1 17 17 GLU H H 1 8.099 0.015 . 1 . . . A 17 GLU H . 25260 1 164 . 1 1 17 17 GLU HA H 1 4.21 0.015 . 1 . . . A 17 GLU HA . 25260 1 165 . 1 1 17 17 GLU HB2 H 1 2.132 0.015 . 2 . . . A 17 GLU HB2 . 25260 1 166 . 1 1 17 17 GLU HB3 H 1 2.059 0.015 . 2 . . . A 17 GLU HB3 . 25260 1 167 . 1 1 17 17 GLU HG2 H 1 2.362 0.015 . 2 . . . A 17 GLU HG2 . 25260 1 168 . 1 1 17 17 GLU HG3 H 1 2.594 0.015 . 2 . . . A 17 GLU HG3 . 25260 1 169 . 1 1 17 17 GLU CA C 13 57.744 0.100 . 1 . . . A 17 GLU CA . 25260 1 170 . 1 1 17 17 GLU CB C 13 27.748 0.100 . 1 . . . A 17 GLU CB . 25260 1 171 . 1 1 17 17 GLU CG C 13 33.647 0.100 . 1 . . . A 17 GLU CG . 25260 1 172 . 1 1 17 17 GLU N N 15 116.342 0.100 . 1 . . . A 17 GLU N . 25260 1 173 . 1 1 18 18 ASN H H 1 7.447 0.015 . 1 . . . A 18 ASN H . 25260 1 174 . 1 1 18 18 ASN HA H 1 4.501 0.015 . 1 . . . A 18 ASN HA . 25260 1 175 . 1 1 18 18 ASN HB2 H 1 2.641 0.015 . 2 . . . A 18 ASN HB2 . 25260 1 176 . 1 1 18 18 ASN HB3 H 1 2.565 0.015 . 2 . . . A 18 ASN HB3 . 25260 1 177 . 1 1 18 18 ASN HD21 H 1 6.558 0.015 . 2 . . . A 18 ASN HD21 . 25260 1 178 . 1 1 18 18 ASN HD22 H 1 7.192 0.015 . 2 . . . A 18 ASN HD22 . 25260 1 179 . 1 1 18 18 ASN CA C 13 54.944 0.100 . 1 . . . A 18 ASN CA . 25260 1 180 . 1 1 18 18 ASN CB C 13 38.593 0.100 . 1 . . . A 18 ASN CB . 25260 1 181 . 1 1 18 18 ASN ND2 N 15 113.957 0.100 . 1 . . . A 18 ASN ND2 . 25260 1 182 . 1 1 19 19 TYR H H 1 7.934 0.015 . 1 . . . A 19 TYR H . 25260 1 183 . 1 1 19 19 TYR HA H 1 4.48 0.015 . 1 . . . A 19 TYR HA . 25260 1 184 . 1 1 19 19 TYR HB2 H 1 3.003 0.015 . 2 . . . A 19 TYR HB2 . 25260 1 185 . 1 1 19 19 TYR HB3 H 1 3.359 0.015 . 2 . . . A 19 TYR HB3 . 25260 1 186 . 1 1 19 19 TYR HD1 H 1 7.351 0.015 . 3 . . . A 19 TYR HD1 . 25260 1 187 . 1 1 19 19 TYR HD2 H 1 7.351 0.015 . 3 . . . A 19 TYR HD2 . 25260 1 188 . 1 1 19 19 TYR HE1 H 1 6.776 0.015 . 3 . . . A 19 TYR HE1 . 25260 1 189 . 1 1 19 19 TYR HE2 H 1 6.776 0.015 . 3 . . . A 19 TYR HE2 . 25260 1 190 . 1 1 19 19 TYR CA C 13 59.21 0.100 . 1 . . . A 19 TYR CA . 25260 1 191 . 1 1 19 19 TYR CB C 13 38.297 0.100 . 1 . . . A 19 TYR CB . 25260 1 192 . 1 1 19 19 TYR N N 15 118.955 0.100 . 1 . . . A 19 TYR N . 25260 1 193 . 1 1 20 20 CYS H H 1 7.457 0.015 . 1 . . . A 20 CYS H . 25260 1 194 . 1 1 20 20 CYS HA H 1 4.903 0.015 . 1 . . . A 20 CYS HA . 25260 1 195 . 1 1 20 20 CYS HB2 H 1 2.859 0.015 . 2 . . . A 20 CYS HB2 . 25260 1 196 . 1 1 20 20 CYS HB3 H 1 3.266 0.015 . 2 . . . A 20 CYS HB3 . 25260 1 197 . 1 1 20 20 CYS CA C 13 53.902 0.100 . 1 . . . A 20 CYS CA . 25260 1 198 . 1 1 20 20 CYS CB C 13 36.186 0.100 . 1 . . . A 20 CYS CB . 25260 1 199 . 1 1 20 20 CYS N N 15 118.333 0.100 . 1 . . . A 20 CYS N . 25260 1 200 . 1 1 21 21 ASN H H 1 8.263 0.015 . 1 . . . A 21 ASN H . 25260 1 201 . 1 1 21 21 ASN HA H 1 4.747 0.015 . 1 . . . A 21 ASN HA . 25260 1 202 . 1 1 21 21 ASN HB2 H 1 2.888 0.015 . 2 . . . A 21 ASN HB2 . 25260 1 203 . 1 1 21 21 ASN HB3 H 1 2.76 0.015 . 2 . . . A 21 ASN HB3 . 25260 1 204 . 1 1 21 21 ASN HD21 H 1 6.705 0.015 . 2 . . . A 21 ASN HD21 . 25260 1 205 . 1 1 21 21 ASN HD22 H 1 7.524 0.015 . 2 . . . A 21 ASN HD22 . 25260 1 206 . 1 1 21 21 ASN CA C 13 52.653 0.100 . 1 . . . A 21 ASN CA . 25260 1 207 . 1 1 21 21 ASN CB C 13 38.578 0.100 . 1 . . . A 21 ASN CB . 25260 1 208 . 1 1 21 21 ASN ND2 N 15 114.129 0.100 . 1 . . . A 21 ASN ND2 . 25260 1 209 . 2 2 1 1 PHE HA H 1 4.279 0.015 . 1 . . . . 22 PHE HA . 25260 1 210 . 2 2 1 1 PHE HB2 H 1 3.176 0.015 . 2 . . . . 22 PHE QB . 25260 1 211 . 2 2 1 1 PHE HB3 H 1 3.176 0.015 . 2 . . . . 22 PHE QB . 25260 1 212 . 2 2 1 1 PHE HD1 H 1 7.232 0.015 . 3 . . . . 22 PHE QD . 25260 1 213 . 2 2 1 1 PHE HD2 H 1 7.232 0.015 . 3 . . . . 22 PHE QD . 25260 1 214 . 2 2 1 1 PHE HE1 H 1 7.367 0.015 . 3 . . . . 22 PHE QE . 25260 1 215 . 2 2 1 1 PHE HE2 H 1 7.367 0.015 . 3 . . . . 22 PHE QE . 25260 1 216 . 2 2 1 1 PHE HZ H 1 7.298 0.015 . 1 . . . . 22 PHE HZ . 25260 1 217 . 2 2 1 1 PHE CA C 13 61.482 0.100 . 1 . . . . 22 PHE CA . 25260 1 218 . 2 2 1 1 PHE CB C 13 39.88 0.100 . 1 . . . . 22 PHE CB . 25260 1 219 . 2 2 2 2 VAL H H 1 8.16 0.015 . 1 . . . . 23 VAL H . 25260 1 220 . 2 2 2 2 VAL HA H 1 4.148 0.015 . 1 . . . . 23 VAL HA . 25260 1 221 . 2 2 2 2 VAL HB H 1 1.91 0.015 . 1 . . . . 23 VAL HB . 25260 1 222 . 2 2 2 2 VAL HG11 H 1 0.871 0.015 . 2 . . . . 23 VAL QQG . 25260 1 223 . 2 2 2 2 VAL HG12 H 1 0.871 0.015 . 2 . . . . 23 VAL QQG . 25260 1 224 . 2 2 2 2 VAL HG13 H 1 0.871 0.015 . 2 . . . . 23 VAL QQG . 25260 1 225 . 2 2 2 2 VAL HG21 H 1 0.871 0.015 . 2 . . . . 23 VAL QQG . 25260 1 226 . 2 2 2 2 VAL HG22 H 1 0.871 0.015 . 2 . . . . 23 VAL QQG . 25260 1 227 . 2 2 2 2 VAL HG23 H 1 0.871 0.015 . 2 . . . . 23 VAL QQG . 25260 1 228 . 2 2 2 2 VAL CA C 13 61.147 0.100 . 1 . . . . 23 VAL CA . 25260 1 229 . 2 2 2 2 VAL CB C 13 33.405 0.100 . 1 . . . . 23 VAL CB . 25260 1 230 . 2 2 2 2 VAL CG1 C 13 20.443 0.100 . 2 . . . . 23 VAL CG1 . 25260 1 231 . 2 2 2 2 VAL N N 15 123.843 0.100 . 1 . . . . 23 VAL N . 25260 1 232 . 2 2 3 3 ASN H H 1 8.505 0.015 . 1 . . . . 24 ASN H . 25260 1 233 . 2 2 3 3 ASN HA H 1 4.741 0.015 . 1 . . . . 24 ASN HA . 25260 1 234 . 2 2 3 3 ASN HB2 H 1 2.737 0.015 . 2 . . . . 24 ASN QB . 25260 1 235 . 2 2 3 3 ASN HB3 H 1 2.737 0.015 . 2 . . . . 24 ASN QB . 25260 1 236 . 2 2 3 3 ASN HD21 H 1 6.936 0.015 . 2 . . . . 24 ASN HD21 . 25260 1 237 . 2 2 3 3 ASN HD22 H 1 7.554 0.015 . 2 . . . . 24 ASN HD22 . 25260 1 238 . 2 2 3 3 ASN CA C 13 53.334 0.100 . 1 . . . . 24 ASN CA . 25260 1 239 . 2 2 3 3 ASN CB C 13 38.544 0.100 . 1 . . . . 24 ASN CB . 25260 1 240 . 2 2 3 3 ASN N N 15 126.187 0.100 . 1 . . . . 24 ASN N . 25260 1 241 . 2 2 3 3 ASN ND2 N 15 113.709 0.100 . 1 . . . . 24 ASN ND2 . 25260 1 242 . 2 2 4 4 GLN H H 1 8.45 0.015 . 1 . . . . 25 GLN H . 25260 1 243 . 2 2 4 4 GLN HA H 1 4.515 0.015 . 1 . . . . 25 GLN HA . 25260 1 244 . 2 2 4 4 GLN HB2 H 1 1.933 0.015 . 2 . . . . 25 GLN HB2 . 25260 1 245 . 2 2 4 4 GLN HB3 H 1 2.121 0.015 . 2 . . . . 25 GLN HB3 . 25260 1 246 . 2 2 4 4 GLN HG2 H 1 2.287 0.015 . 2 . . . . 25 GLN HG2 . 25260 1 247 . 2 2 4 4 GLN HG3 H 1 2.161 0.015 . 2 . . . . 25 GLN HG3 . 25260 1 248 . 2 2 4 4 GLN HE21 H 1 6.825 0.015 . 2 . . . . 25 GLN HE21 . 25260 1 249 . 2 2 4 4 GLN HE22 H 1 7.362 0.015 . 2 . . . . 25 GLN HE22 . 25260 1 250 . 2 2 4 4 GLN CA C 13 54.944 0.100 . 1 . . . . 25 GLN CA . 25260 1 251 . 2 2 4 4 GLN CB C 13 31.352 0.100 . 1 . . . . 25 GLN CB . 25260 1 252 . 2 2 4 4 GLN CG C 13 33.282 0.100 . 1 . . . . 25 GLN CG . 25260 1 253 . 2 2 4 4 GLN N N 15 122.007 0.100 . 1 . . . . 25 GLN N . 25260 1 254 . 2 2 4 4 GLN NE2 N 15 113.661 0.100 . 1 . . . . 25 GLN NE2 . 25260 1 255 . 2 2 5 5 HIS H H 1 8.666 0.015 . 1 . . . . 26 HIS H . 25260 1 256 . 2 2 5 5 HIS HA H 1 4.47 0.015 . 1 . . . . 26 HIS HA . 25260 1 257 . 2 2 5 5 HIS HB2 H 1 3.578 0.015 . 2 . . . . 26 HIS HB2 . 25260 1 258 . 2 2 5 5 HIS HB3 H 1 3.276 0.015 . 2 . . . . 26 HIS HB3 . 25260 1 259 . 2 2 5 5 HIS HD2 H 1 7.408 0.015 . 1 . . . . 26 HIS HD2 . 25260 1 260 . 2 2 5 5 HIS HE1 H 1 8.601 0.015 . 1 . . . . 26 HIS HE1 . 25260 1 261 . 2 2 5 5 HIS CA C 13 57.03 0.100 . 1 . . . . 26 HIS CA . 25260 1 262 . 2 2 5 5 HIS CB C 13 28.402 0.100 . 1 . . . . 26 HIS CB . 25260 1 263 . 2 2 5 5 HIS N N 15 121.488 0.100 . 1 . . . . 26 HIS N . 25260 1 264 . 2 2 6 6 LEU H H 1 9.018 0.015 . 1 . . . . 27 LEU H . 25260 1 265 . 2 2 6 6 LEU HA H 1 4.536 0.015 . 1 . . . . 27 LEU HA . 25260 1 266 . 2 2 6 6 LEU HB2 H 1 1.789 0.015 . 2 . . . . 27 LEU HB2 . 25260 1 267 . 2 2 6 6 LEU HB3 H 1 0.896 0.015 . 2 . . . . 27 LEU HB3 . 25260 1 268 . 2 2 6 6 LEU HG H 1 1.629 0.015 . 1 . . . . 27 LEU HG . 25260 1 269 . 2 2 6 6 LEU HD11 H 1 0.91 0.015 . 2 . . . . 27 LEU QD1 . 25260 1 270 . 2 2 6 6 LEU HD12 H 1 0.91 0.015 . 2 . . . . 27 LEU QD1 . 25260 1 271 . 2 2 6 6 LEU HD13 H 1 0.91 0.015 . 2 . . . . 27 LEU QD1 . 25260 1 272 . 2 2 6 6 LEU HD21 H 1 0.749 0.015 . 2 . . . . 27 LEU QD2 . 25260 1 273 . 2 2 6 6 LEU HD22 H 1 0.749 0.015 . 2 . . . . 27 LEU QD2 . 25260 1 274 . 2 2 6 6 LEU HD23 H 1 0.749 0.015 . 2 . . . . 27 LEU QD2 . 25260 1 275 . 2 2 6 6 LEU CA C 13 54.153 0.100 . 1 . . . . 27 LEU CA . 25260 1 276 . 2 2 6 6 LEU CB C 13 45.036 0.100 . 1 . . . . 27 LEU CB . 25260 1 277 . 2 2 6 6 LEU CG C 13 25.793 0.100 . 1 . . . . 27 LEU CG . 25260 1 278 . 2 2 6 6 LEU CD1 C 13 26.287 0.100 . 2 . . . . 27 LEU CD1 . 25260 1 279 . 2 2 7 7 CYS H H 1 8.366 0.015 . 1 . . . . 28 CYS H . 25260 1 280 . 2 2 7 7 CYS HA H 1 5.009 0.015 . 1 . . . . 28 CYS HA . 25260 1 281 . 2 2 7 7 CYS HB2 H 1 3.247 0.015 . 2 . . . . 28 CYS HB2 . 25260 1 282 . 2 2 7 7 CYS HB3 H 1 2.981 0.015 . 2 . . . . 28 CYS HB3 . 25260 1 283 . 2 2 7 7 CYS CB C 13 47.553 0.100 . 1 . . . . 28 CYS CB . 25260 1 284 . 2 2 7 7 CYS N N 15 121.093 0.100 . 1 . . . . 28 CYS N . 25260 1 285 . 2 2 8 8 GLY H H 1 9.289 0.015 . 1 . . . . 29 GLY H . 25260 1 286 . 2 2 8 8 GLY HA2 H 1 4.03 0.015 . 2 . . . . 29 GLY HA2 . 25260 1 287 . 2 2 8 8 GLY HA3 H 1 3.874 0.015 . 2 . . . . 29 GLY HA3 . 25260 1 288 . 2 2 8 8 GLY CA C 13 46.787 0.100 . 1 . . . . 29 GLY CA . 25260 1 289 . 2 2 9 9 SER H H 1 9.119 0.015 . 1 . . . . 30 SER H . 25260 1 290 . 2 2 9 9 SER HA H 1 4.146 0.015 . 1 . . . . 30 SER HA . 25260 1 291 . 2 2 9 9 SER HB2 H 1 3.921 0.015 . 2 . . . . 30 SER QB . 25260 1 292 . 2 2 9 9 SER HB3 H 1 3.921 0.015 . 2 . . . . 30 SER QB . 25260 1 293 . 2 2 9 9 SER CA C 13 61.778 0.100 . 1 . . . . 30 SER CA . 25260 1 294 . 2 2 9 9 SER CB C 13 62.5 0.100 . 1 . . . . 30 SER CB . 25260 1 295 . 2 2 10 10 HIS H H 1 8.035 0.015 . 1 . . . . 31 HIS H . 25260 1 296 . 2 2 10 10 HIS HA H 1 4.545 0.015 . 1 . . . . 31 HIS HA . 25260 1 297 . 2 2 10 10 HIS HB2 H 1 3.607 0.015 . 2 . . . . 31 HIS HB2 . 25260 1 298 . 2 2 10 10 HIS HB3 H 1 3.328 0.015 . 2 . . . . 31 HIS HB3 . 25260 1 299 . 2 2 10 10 HIS HD2 H 1 7.493 0.015 . 1 . . . . 31 HIS HD2 . 25260 1 300 . 2 2 10 10 HIS HE1 H 1 8.705 0.015 . 1 . . . . 31 HIS HE1 . 25260 1 301 . 2 2 10 10 HIS CA C 13 57.548 0.100 . 1 . . . . 31 HIS CA . 25260 1 302 . 2 2 10 10 HIS CB C 13 28.082 0.100 . 1 . . . . 31 HIS CB . 25260 1 303 . 2 2 10 10 HIS N N 15 121.196 0.100 . 1 . . . . 31 HIS N . 25260 1 304 . 2 2 11 11 LEU H H 1 7.103 0.015 . 1 . . . . 32 LEU H . 25260 1 305 . 2 2 11 11 LEU HA H 1 4.038 0.015 . 1 . . . . 32 LEU HA . 25260 1 306 . 2 2 11 11 LEU HB2 H 1 1.911 0.015 . 2 . . . . 32 LEU HB2 . 25260 1 307 . 2 2 11 11 LEU HB3 H 1 1.261 0.015 . 2 . . . . 32 LEU HB3 . 25260 1 308 . 2 2 11 11 LEU HG H 1 1.335 0.015 . 1 . . . . 32 LEU HG . 25260 1 309 . 2 2 11 11 LEU HD11 H 1 0.75 0.015 . 2 . . . . 32 LEU QD1 . 25260 1 310 . 2 2 11 11 LEU HD12 H 1 0.75 0.015 . 2 . . . . 32 LEU QD1 . 25260 1 311 . 2 2 11 11 LEU HD13 H 1 0.75 0.015 . 2 . . . . 32 LEU QD1 . 25260 1 312 . 2 2 11 11 LEU HD21 H 1 0.801 0.015 . 2 . . . . 32 LEU QD2 . 25260 1 313 . 2 2 11 11 LEU HD22 H 1 0.801 0.015 . 2 . . . . 32 LEU QD2 . 25260 1 314 . 2 2 11 11 LEU HD23 H 1 0.801 0.015 . 2 . . . . 32 LEU QD2 . 25260 1 315 . 2 2 11 11 LEU CA C 13 57.773 0.100 . 1 . . . . 32 LEU CA . 25260 1 316 . 2 2 11 11 LEU CB C 13 40.317 0.100 . 1 . . . . 32 LEU CB . 25260 1 317 . 2 2 11 11 LEU CG C 13 27.295 0.100 . 1 . . . . 32 LEU CG . 25260 1 318 . 2 2 12 12 VAL H H 1 7.179 0.015 . 1 . . . . 33 VAL H . 25260 1 319 . 2 2 12 12 VAL HA H 1 3.345 0.015 . 1 . . . . 33 VAL HA . 25260 1 320 . 2 2 12 12 VAL HB H 1 2.067 0.015 . 1 . . . . 33 VAL HB . 25260 1 321 . 2 2 12 12 VAL HG11 H 1 0.961 0.015 . 2 . . . . 33 VAL QQG . 25260 1 322 . 2 2 12 12 VAL HG12 H 1 0.961 0.015 . 2 . . . . 33 VAL QQG . 25260 1 323 . 2 2 12 12 VAL HG13 H 1 0.961 0.015 . 2 . . . . 33 VAL QQG . 25260 1 324 . 2 2 12 12 VAL HG21 H 1 0.961 0.015 . 2 . . . . 33 VAL QQG . 25260 1 325 . 2 2 12 12 VAL HG22 H 1 0.961 0.015 . 2 . . . . 33 VAL QQG . 25260 1 326 . 2 2 12 12 VAL HG23 H 1 0.961 0.015 . 2 . . . . 33 VAL QQG . 25260 1 327 . 2 2 12 12 VAL CA C 13 66.791 0.100 . 1 . . . . 33 VAL CA . 25260 1 328 . 2 2 12 12 VAL CB C 13 31.759 0.100 . 1 . . . . 33 VAL CB . 25260 1 329 . 2 2 12 12 VAL CG1 C 13 22.227 0.100 . 2 . . . . 33 VAL CG1 . 25260 1 330 . 2 2 13 13 GLU H H 1 7.952 0.015 . 1 . . . . 34 GLU H . 25260 1 331 . 2 2 13 13 GLU HA H 1 4.124 0.015 . 1 . . . . 34 GLU HA . 25260 1 332 . 2 2 13 13 GLU HB2 H 1 2.192 0.015 . 2 . . . . 34 GLU HB2 . 25260 1 333 . 2 2 13 13 GLU HB3 H 1 2.108 0.015 . 2 . . . . 34 GLU HB3 . 25260 1 334 . 2 2 13 13 GLU HG2 H 1 2.561 0.015 . 2 . . . . 34 GLU QG . 25260 1 335 . 2 2 13 13 GLU HG3 H 1 2.561 0.015 . 2 . . . . 34 GLU QG . 25260 1 336 . 2 2 13 13 GLU CA C 13 58.687 0.100 . 1 . . . . 34 GLU CA . 25260 1 337 . 2 2 13 13 GLU CB C 13 28.101 0.100 . 1 . . . . 34 GLU CB . 25260 1 338 . 2 2 13 13 GLU CG C 13 32.839 0.100 . 1 . . . . 34 GLU CG . 25260 1 339 . 2 2 13 13 GLU N N 15 119.006 0.100 . 1 . . . . 34 GLU N . 25260 1 340 . 2 2 14 14 ALA H H 1 7.758 0.015 . 1 . . . . 35 ALA H . 25260 1 341 . 2 2 14 14 ALA HA H 1 4.114 0.015 . 1 . . . . 35 ALA HA . 25260 1 342 . 2 2 14 14 ALA HB1 H 1 1.511 0.015 . 1 . . . . 35 ALA QB . 25260 1 343 . 2 2 14 14 ALA HB2 H 1 1.511 0.015 . 1 . . . . 35 ALA QB . 25260 1 344 . 2 2 14 14 ALA HB3 H 1 1.511 0.015 . 1 . . . . 35 ALA QB . 25260 1 345 . 2 2 14 14 ALA CA C 13 55.413 0.100 . 1 . . . . 35 ALA CA . 25260 1 346 . 2 2 14 14 ALA CB C 13 19.153 0.100 . 1 . . . . 35 ALA CB . 25260 1 347 . 2 2 14 14 ALA N N 15 123.146 0.100 . 1 . . . . 35 ALA N . 25260 1 348 . 2 2 15 15 LEU H H 1 8.071 0.015 . 1 . . . . 36 LEU H . 25260 1 349 . 2 2 15 15 LEU HA H 1 3.912 0.015 . 1 . . . . 36 LEU HA . 25260 1 350 . 2 2 15 15 LEU HB2 H 1 1.371 0.015 . 2 . . . . 36 LEU QB . 25260 1 351 . 2 2 15 15 LEU HB3 H 1 1.371 0.015 . 2 . . . . 36 LEU QB . 25260 1 352 . 2 2 15 15 LEU HG H 1 1.513 0.015 . 1 . . . . 36 LEU HG . 25260 1 353 . 2 2 15 15 LEU HD11 H 1 0.499 0.015 . 2 . . . . 36 LEU QD1 . 25260 1 354 . 2 2 15 15 LEU HD12 H 1 0.499 0.015 . 2 . . . . 36 LEU QD1 . 25260 1 355 . 2 2 15 15 LEU HD13 H 1 0.499 0.015 . 2 . . . . 36 LEU QD1 . 25260 1 356 . 2 2 15 15 LEU HD21 H 1 0.69 0.015 . 2 . . . . 36 LEU QD2 . 25260 1 357 . 2 2 15 15 LEU HD22 H 1 0.69 0.015 . 2 . . . . 36 LEU QD2 . 25260 1 358 . 2 2 15 15 LEU HD23 H 1 0.69 0.015 . 2 . . . . 36 LEU QD2 . 25260 1 359 . 2 2 15 15 LEU CA C 13 57.731 0.100 . 1 . . . . 36 LEU CA . 25260 1 360 . 2 2 15 15 LEU CB C 13 41.333 0.100 . 1 . . . . 36 LEU CB . 25260 1 361 . 2 2 15 15 LEU CG C 13 26.874 0.100 . 1 . . . . 36 LEU CG . 25260 1 362 . 2 2 15 15 LEU CD1 C 13 25.692 0.100 . 2 . . . . 36 LEU CD1 . 25260 1 363 . 2 2 15 15 LEU CD2 C 13 24.174 0.100 . 2 . . . . 36 LEU CD2 . 25260 1 364 . 2 2 15 15 LEU N N 15 120.025 0.100 . 1 . . . . 36 LEU N . 25260 1 365 . 2 2 16 16 TYR H H 1 8.168 0.015 . 1 . . . . 37 TYR H . 25260 1 366 . 2 2 16 16 TYR HA H 1 4.273 0.015 . 1 . . . . 37 TYR HA . 25260 1 367 . 2 2 16 16 TYR HB2 H 1 3.158 0.015 . 2 . . . . 37 TYR QB . 25260 1 368 . 2 2 16 16 TYR HB3 H 1 3.158 0.015 . 2 . . . . 37 TYR QB . 25260 1 369 . 2 2 16 16 TYR HD1 H 1 7.149 0.015 . 3 . . . . 37 TYR QD . 25260 1 370 . 2 2 16 16 TYR HD2 H 1 7.149 0.015 . 3 . . . . 37 TYR QD . 25260 1 371 . 2 2 16 16 TYR HE1 H 1 6.789 0.015 . 3 . . . . 37 TYR QE . 25260 1 372 . 2 2 16 16 TYR HE2 H 1 6.789 0.015 . 3 . . . . 37 TYR QE . 25260 1 373 . 2 2 16 16 TYR CA C 13 57.314 0.100 . 1 . . . . 37 TYR CA . 25260 1 374 . 2 2 16 16 TYR CB C 13 37.923 0.100 . 1 . . . . 37 TYR CB . 25260 1 375 . 2 2 16 16 TYR N N 15 121.6 0.100 . 1 . . . . 37 TYR N . 25260 1 376 . 2 2 17 17 LEU H H 1 7.854 0.015 . 1 . . . . 38 LEU H . 25260 1 377 . 2 2 17 17 LEU HA H 1 4.115 0.015 . 1 . . . . 38 LEU HA . 25260 1 378 . 2 2 17 17 LEU HB2 H 1 1.68 0.015 . 2 . . . . 38 LEU HB2 . 25260 1 379 . 2 2 17 17 LEU HB3 H 1 1.941 0.015 . 2 . . . . 38 LEU HB3 . 25260 1 380 . 2 2 17 17 LEU HG H 1 1.858 0.015 . 1 . . . . 38 LEU HG . 25260 1 381 . 2 2 17 17 LEU HD11 H 1 0.955 0.015 . 2 . . . . 38 LEU QD1 . 25260 1 382 . 2 2 17 17 LEU HD12 H 1 0.955 0.015 . 2 . . . . 38 LEU QD1 . 25260 1 383 . 2 2 17 17 LEU HD13 H 1 0.955 0.015 . 2 . . . . 38 LEU QD1 . 25260 1 384 . 2 2 17 17 LEU HD21 H 1 0.928 0.015 . 2 . . . . 38 LEU QD2 . 25260 1 385 . 2 2 17 17 LEU HD22 H 1 0.928 0.015 . 2 . . . . 38 LEU QD2 . 25260 1 386 . 2 2 17 17 LEU HD23 H 1 0.928 0.015 . 2 . . . . 38 LEU QD2 . 25260 1 387 . 2 2 17 17 LEU CA C 13 57.77 0.100 . 1 . . . . 38 LEU CA . 25260 1 388 . 2 2 17 17 LEU CB C 13 42.37 0.100 . 1 . . . . 38 LEU CB . 25260 1 389 . 2 2 17 17 LEU CG C 13 26.941 0.100 . 1 . . . . 38 LEU CG . 25260 1 390 . 2 2 17 17 LEU CD1 C 13 24.978 0.100 . 2 . . . . 38 LEU CD1 . 25260 1 391 . 2 2 17 17 LEU CD2 C 13 23.487 0.100 . 2 . . . . 38 LEU CD2 . 25260 1 392 . 2 2 17 17 LEU N N 15 121.347 0.100 . 1 . . . . 38 LEU N . 25260 1 393 . 2 2 18 18 VAL H H 1 8.557 0.015 . 1 . . . . 39 VAL H . 25260 1 394 . 2 2 18 18 VAL HA H 1 3.878 0.015 . 1 . . . . 39 VAL HA . 25260 1 395 . 2 2 18 18 VAL HB H 1 2.121 0.015 . 1 . . . . 39 VAL HB . 25260 1 396 . 2 2 18 18 VAL HG11 H 1 0.897 0.015 . 2 . . . . 39 VAL QG1 . 25260 1 397 . 2 2 18 18 VAL HG12 H 1 0.897 0.015 . 2 . . . . 39 VAL QG1 . 25260 1 398 . 2 2 18 18 VAL HG13 H 1 0.897 0.015 . 2 . . . . 39 VAL QG1 . 25260 1 399 . 2 2 18 18 VAL HG21 H 1 1.037 0.015 . 2 . . . . 39 VAL QG2 . 25260 1 400 . 2 2 18 18 VAL HG22 H 1 1.037 0.015 . 2 . . . . 39 VAL QG2 . 25260 1 401 . 2 2 18 18 VAL HG23 H 1 1.037 0.015 . 2 . . . . 39 VAL QG2 . 25260 1 402 . 2 2 18 18 VAL CA C 13 65.326 0.100 . 1 . . . . 39 VAL CA . 25260 1 403 . 2 2 18 18 VAL CB C 13 32.456 0.100 . 1 . . . . 39 VAL CB . 25260 1 404 . 2 2 18 18 VAL CG1 C 13 21.575 0.100 . 2 . . . . 39 VAL CG1 . 25260 1 405 . 2 2 18 18 VAL CG2 C 13 22.459 0.100 . 2 . . . . 39 VAL CG2 . 25260 1 406 . 2 2 18 18 VAL N N 15 119.148 0.100 . 1 . . . . 39 VAL N . 25260 1 407 . 2 2 19 19 CYS H H 1 8.753 0.015 . 1 . . . . 40 CYS H . 25260 1 408 . 2 2 19 19 CYS HA H 1 4.799 0.015 . 1 . . . . 40 CYS HA . 25260 1 409 . 2 2 19 19 CYS HB2 H 1 2.949 0.015 . 2 . . . . 40 CYS HB2 . 25260 1 410 . 2 2 19 19 CYS HB3 H 1 3.262 0.015 . 2 . . . . 40 CYS HB3 . 25260 1 411 . 2 2 19 19 CYS CA C 13 54.608 0.100 . 1 . . . . 40 CYS CA . 25260 1 412 . 2 2 19 19 CYS CB C 13 36.568 0.100 . 1 . . . . 40 CYS CB . 25260 1 413 . 2 2 19 19 CYS N N 15 118.466 0.100 . 1 . . . . 40 CYS N . 25260 1 414 . 2 2 20 20 GLY H H 1 7.749 0.015 . 1 . . . . 41 GLY H . 25260 1 415 . 2 2 20 20 GLY HA2 H 1 3.964 0.015 . 2 . . . . 41 GLY QA . 25260 1 416 . 2 2 20 20 GLY HA3 H 1 3.964 0.015 . 2 . . . . 41 GLY QA . 25260 1 417 . 2 2 20 20 GLY CA C 13 46.5 0.100 . 1 . . . . 41 GLY CA . 25260 1 418 . 2 2 20 20 GLY N N 15 110.588 0.100 . 1 . . . . 41 GLY N . 25260 1 419 . 2 2 21 21 GLU H H 1 8.433 0.015 . 1 . . . . 42 GLU H . 25260 1 420 . 2 2 21 21 GLU HA H 1 4.245 0.015 . 1 . . . . 42 GLU HA . 25260 1 421 . 2 2 21 21 GLU HB2 H 1 2.204 0.015 . 2 . . . . 42 GLU HB2 . 25260 1 422 . 2 2 21 21 GLU HB3 H 1 2.111 0.015 . 2 . . . . 42 GLU HB3 . 25260 1 423 . 2 2 21 21 GLU HG2 H 1 2.545 0.015 . 2 . . . . 42 GLU QG . 25260 1 424 . 2 2 21 21 GLU HG3 H 1 2.545 0.015 . 2 . . . . 42 GLU QG . 25260 1 425 . 2 2 21 21 GLU CA C 13 57.055 0.100 . 1 . . . . 42 GLU CA . 25260 1 426 . 2 2 21 21 GLU CB C 13 28.065 0.100 . 1 . . . . 42 GLU CB . 25260 1 427 . 2 2 21 21 GLU CG C 13 33.331 0.100 . 1 . . . . 42 GLU CG . 25260 1 428 . 2 2 21 21 GLU N N 15 123.493 0.100 . 1 . . . . 42 GLU N . 25260 1 429 . 2 2 22 22 ARG H H 1 8.004 0.015 . 1 . . . . 43 ARG H . 25260 1 430 . 2 2 22 22 ARG HA H 1 4.23 0.015 . 1 . . . . 43 ARG HA . 25260 1 431 . 2 2 22 22 ARG HB2 H 1 1.989 0.015 . 2 . . . . 43 ARG HB2 . 25260 1 432 . 2 2 22 22 ARG HB3 H 1 1.95 0.015 . 2 . . . . 43 ARG HB3 . 25260 1 433 . 2 2 22 22 ARG HG2 H 1 1.796 0.015 . 2 . . . . 43 ARG HG2 . 25260 1 434 . 2 2 22 22 ARG HG3 H 1 1.765 0.015 . 2 . . . . 43 ARG HG3 . 25260 1 435 . 2 2 22 22 ARG HD2 H 1 3.276 0.015 . 2 . . . . 43 ARG QD . 25260 1 436 . 2 2 22 22 ARG HD3 H 1 3.276 0.015 . 2 . . . . 43 ARG QD . 25260 1 437 . 2 2 22 22 ARG HE H 1 7.151 0.015 . 1 . . . . 43 ARG HE . 25260 1 438 . 2 2 22 22 ARG CB C 13 30.697 0.100 . 1 . . . . 43 ARG CB . 25260 1 439 . 2 2 22 22 ARG CG C 13 27.322 0.100 . 1 . . . . 43 ARG CG . 25260 1 440 . 2 2 22 22 ARG CD C 13 43.779 0.100 . 1 . . . . 43 ARG CD . 25260 1 441 . 2 2 22 22 ARG N N 15 120.397 0.100 . 1 . . . . 43 ARG N . 25260 1 442 . 2 2 23 23 GLY H H 1 7.72 0.015 . 1 . . . . 44 GLY H . 25260 1 443 . 2 2 23 23 GLY HA2 H 1 3.848 0.015 . 2 . . . . 44 GLY HA2 . 25260 1 444 . 2 2 23 23 GLY HA3 H 1 4.029 0.015 . 2 . . . . 44 GLY HA3 . 25260 1 445 . 2 2 23 23 GLY CA C 13 45.089 0.100 . 1 . . . . 44 GLY CA . 25260 1 446 . 2 2 23 23 GLY N N 15 107.58 0.100 . 1 . . . . 44 GLY N . 25260 1 447 . 2 2 24 24 PHE H H 1 7.752 0.015 . 1 . . . . 45 PHE H . 25260 1 448 . 2 2 24 24 PHE HA H 1 4.843 0.015 . 1 . . . . 45 PHE HA . 25260 1 449 . 2 2 24 24 PHE HB2 H 1 2.937 0.015 . 2 . . . . 45 PHE HB2 . 25260 1 450 . 2 2 24 24 PHE HB3 H 1 3.135 0.015 . 2 . . . . 45 PHE HB3 . 25260 1 451 . 2 2 24 24 PHE HD1 H 1 6.945 0.015 . 3 . . . . 45 PHE QD . 25260 1 452 . 2 2 24 24 PHE HD2 H 1 6.945 0.015 . 3 . . . . 45 PHE QD . 25260 1 453 . 2 2 24 24 PHE HE1 H 1 7.096 0.015 . 3 . . . . 45 PHE QE . 25260 1 454 . 2 2 24 24 PHE HE2 H 1 7.096 0.015 . 3 . . . . 45 PHE QE . 25260 1 455 . 2 2 24 24 PHE CA C 13 57.069 0.100 . 1 . . . . 45 PHE CA . 25260 1 456 . 2 2 24 24 PHE CB C 13 40.757 0.100 . 1 . . . . 45 PHE CB . 25260 1 457 . 2 2 24 24 PHE N N 15 119.128 0.100 . 1 . . . . 45 PHE N . 25260 1 458 . 2 2 25 25 PHE H H 1 8.257 0.015 . 1 . . . . 46 PHE H . 25260 1 459 . 2 2 25 25 PHE HA H 1 4.694 0.015 . 1 . . . . 46 PHE HA . 25260 1 460 . 2 2 25 25 PHE HB2 H 1 3.132 0.015 . 2 . . . . 46 PHE HB2 . 25260 1 461 . 2 2 25 25 PHE HB3 H 1 3.047 0.015 . 2 . . . . 46 PHE HB3 . 25260 1 462 . 2 2 25 25 PHE HD1 H 1 7.207 0.015 . 3 . . . . 46 PHE QD . 25260 1 463 . 2 2 25 25 PHE HD2 H 1 7.207 0.015 . 3 . . . . 46 PHE QD . 25260 1 464 . 2 2 25 25 PHE HE1 H 1 7.289 0.015 . 3 . . . . 46 PHE QE . 25260 1 465 . 2 2 25 25 PHE HE2 H 1 7.289 0.015 . 3 . . . . 46 PHE QE . 25260 1 466 . 2 2 25 25 PHE HZ H 1 7.253 0.015 . 1 . . . . 46 PHE HZ . 25260 1 467 . 2 2 25 25 PHE CA C 13 57.236 0.100 . 1 . . . . 46 PHE CA . 25260 1 468 . 2 2 25 25 PHE CB C 13 40.049 0.100 . 1 . . . . 46 PHE CB . 25260 1 469 . 2 2 26 26 TYR H H 1 7.989 0.015 . 1 . . . . 47 TYR H . 25260 1 470 . 2 2 26 26 TYR HA H 1 4.638 0.015 . 1 . . . . 47 TYR HA . 25260 1 471 . 2 2 26 26 TYR HB2 H 1 2.936 0.015 . 2 . . . . 47 TYR QB . 25260 1 472 . 2 2 26 26 TYR HB3 H 1 2.936 0.015 . 2 . . . . 47 TYR QB . 25260 1 473 . 2 2 26 26 TYR HD1 H 1 7.012 0.015 . 3 . . . . 47 TYR QD . 25260 1 474 . 2 2 26 26 TYR HD2 H 1 7.012 0.015 . 3 . . . . 47 TYR QD . 25260 1 475 . 2 2 26 26 TYR HE1 H 1 6.757 0.015 . 3 . . . . 47 TYR QE . 25260 1 476 . 2 2 26 26 TYR HE2 H 1 6.757 0.015 . 3 . . . . 47 TYR QE . 25260 1 477 . 2 2 26 26 TYR CA C 13 57.906 0.100 . 1 . . . . 47 TYR CA . 25260 1 478 . 2 2 26 26 TYR N N 15 123.764 0.100 . 1 . . . . 47 TYR N . 25260 1 479 . 2 2 27 27 THR H H 1 7.816 0.015 . 1 . . . . 48 THR H . 25260 1 480 . 2 2 27 27 THR HA H 1 4.584 0.015 . 1 . . . . 48 THR HA . 25260 1 481 . 2 2 27 27 THR HB H 1 4.087 0.015 . 1 . . . . 48 THR HB . 25260 1 482 . 2 2 27 27 THR HG21 H 1 1.204 0.015 . 1 . . . . 48 THR QG2 . 25260 1 483 . 2 2 27 27 THR HG22 H 1 1.204 0.015 . 1 . . . . 48 THR QG2 . 25260 1 484 . 2 2 27 27 THR HG23 H 1 1.204 0.015 . 1 . . . . 48 THR QG2 . 25260 1 485 . 2 2 27 27 THR CA C 13 58.966 0.100 . 1 . . . . 48 THR CA . 25260 1 486 . 2 2 27 27 THR CB C 13 70.179 0.100 . 1 . . . . 48 THR CB . 25260 1 487 . 2 2 27 27 THR CG2 C 13 21.272 0.100 . 1 . . . . 48 THR CG2 . 25260 1 488 . 2 2 27 27 THR N N 15 121.08 0.100 . 1 . . . . 48 THR N . 25260 1 489 . 2 2 28 28 PRO HA H 1 4.356 0.015 . 1 . . . . 49 PRO HA . 25260 1 490 . 2 2 28 28 PRO HB2 H 1 2.257 0.015 . 2 . . . . 49 PRO HB2 . 25260 1 491 . 2 2 28 28 PRO HB3 H 1 1.939 0.015 . 2 . . . . 49 PRO HB3 . 25260 1 492 . 2 2 28 28 PRO HG2 H 1 2.015 0.015 . 2 . . . . 49 PRO HG2 . 25260 1 493 . 2 2 28 28 PRO HG3 H 1 1.949 0.015 . 2 . . . . 49 PRO HG3 . 25260 1 494 . 2 2 28 28 PRO HD2 H 1 3.689 0.015 . 2 . . . . 49 PRO HD2 . 25260 1 495 . 2 2 28 28 PRO HD3 H 1 3.631 0.015 . 2 . . . . 49 PRO HD3 . 25260 1 496 . 2 2 28 28 PRO CA C 13 63.028 0.100 . 1 . . . . 49 PRO CA . 25260 1 497 . 2 2 28 28 PRO CB C 13 32.163 0.100 . 1 . . . . 49 PRO CB . 25260 1 498 . 2 2 28 28 PRO CG C 13 27.27 0.100 . 1 . . . . 49 PRO CG . 25260 1 499 . 2 2 28 28 PRO CD C 13 50.99 0.100 . 1 . . . . 49 PRO CD . 25260 1 500 . 2 2 29 29 LYS H H 1 8.26 0.015 . 1 . . . . 50 LYS H . 25260 1 501 . 2 2 29 29 LYS HA H 1 4.406 0.015 . 1 . . . . 50 LYS HA . 25260 1 502 . 2 2 29 29 LYS HB2 H 1 1.885 0.015 . 2 . . . . 50 LYS HB2 . 25260 1 503 . 2 2 29 29 LYS HB3 H 1 1.785 0.015 . 2 . . . . 50 LYS HB3 . 25260 1 504 . 2 2 29 29 LYS HG2 H 1 1.513 0.015 . 2 . . . . 50 LYS HG2 . 25260 1 505 . 2 2 29 29 LYS HG3 H 1 1.485 0.015 . 2 . . . . 50 LYS HG3 . 25260 1 506 . 2 2 29 29 LYS HD2 H 1 1.709 0.015 . 2 . . . . 50 LYS QD . 25260 1 507 . 2 2 29 29 LYS HD3 H 1 1.709 0.015 . 2 . . . . 50 LYS QD . 25260 1 508 . 2 2 29 29 LYS HE2 H 1 3.009 0.015 . 2 . . . . 50 LYS QE . 25260 1 509 . 2 2 29 29 LYS HE3 H 1 3.009 0.015 . 2 . . . . 50 LYS QE . 25260 1 510 . 2 2 29 29 LYS HZ1 H 1 7.508 0.015 . 1 . . . . 50 LYS QZ . 25260 1 511 . 2 2 29 29 LYS HZ2 H 1 7.508 0.015 . 1 . . . . 50 LYS QZ . 25260 1 512 . 2 2 29 29 LYS HZ3 H 1 7.508 0.015 . 1 . . . . 50 LYS QZ . 25260 1 513 . 2 2 29 29 LYS CA C 13 56.333 0.100 . 1 . . . . 50 LYS CA . 25260 1 514 . 2 2 29 29 LYS CB C 13 33.24 0.100 . 1 . . . . 50 LYS CB . 25260 1 515 . 2 2 29 29 LYS CG C 13 24.781 0.100 . 1 . . . . 50 LYS CG . 25260 1 516 . 2 2 29 29 LYS CD C 13 29.101 0.100 . 1 . . . . 50 LYS CD . 25260 1 517 . 2 2 30 30 THR H H 1 8.075 0.015 . 1 . . . . 51 THR H . 25260 1 518 . 2 2 30 30 THR HA H 1 4.479 0.015 . 1 . . . . 51 THR HA . 25260 1 519 . 2 2 30 30 THR HB H 1 4.418 0.015 . 1 . . . . 51 THR HB . 25260 1 520 . 2 2 30 30 THR HG21 H 1 1.197 0.015 . 1 . . . . 51 THR QG2 . 25260 1 521 . 2 2 30 30 THR HG22 H 1 1.197 0.015 . 1 . . . . 51 THR QG2 . 25260 1 522 . 2 2 30 30 THR HG23 H 1 1.197 0.015 . 1 . . . . 51 THR QG2 . 25260 1 523 . 2 2 30 30 THR CA C 13 60.849 0.100 . 1 . . . . 51 THR CA . 25260 1 524 . 2 2 30 30 THR CB C 13 70.123 0.100 . 1 . . . . 51 THR CB . 25260 1 525 . 2 2 30 30 THR CG2 C 13 21.695 0.100 . 1 . . . . 51 THR CG2 . 25260 1 526 . 2 2 30 30 THR N N 15 116.911 0.100 . 1 . . . . 51 THR N . 25260 1 stop_ save_