data_15405 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15405 _Entry.Title ; The NMR Solution Structure of Recombinant RGD-hirudin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-25 _Entry.Accession_date 2007-07-25 _Entry.Last_release_date 2008-03-13 _Entry.Original_release_date 2008-03-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.78 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Xia Song . . . 15405 2 Wei Mo . . . 15405 3 Xingang Liu . . . 15405 4 Xiaomin Yan . . . 15405 5 Houyan Song . . . 15405 6 Linsen Dai . . . 15405 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' . 15405 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Mainly Beta' . 15405 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15405 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 410 15405 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-03-13 2007-07-25 original author . 15405 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JOO 'BMRB Entry Tracking System' 15405 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15405 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17585879 _Citation.Full_citation . _Citation.Title 'The NMR Solution Structure of Recombinant RGD-hirudin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 360 _Citation.Journal_issue 1 _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 103 _Citation.Page_last 108 _Citation.Year 2007 _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 Xia Song . . . 15405 1 2 Wei Mo . . . 15405 1 3 Lina Zhu . . . 15405 1 4 Xingang Liu . . . 15405 1 5 Xiaomin Yan . . . 15405 1 6 Houyan Song . . . 15405 1 7 Linsen Dai . . . 15405 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15405 _Assembly.ID 1 _Assembly.Name RGD-hirudin _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 RGD-hirudin 1 $RGD-hirudin A . yes native no no . . . 15405 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 disulphide single . 1 RGD-hirudin 1 CYS 6 6 SG . 1 RGD-hirudin 1 CYS 14 14 SG 1 RGD-hirudin 6 cys SG 1 RGD-hirudin 14 cys SG 15405 1 2 disulphide single . 1 RGD-hirudin 1 CYS 16 16 SG . 1 RGD-hirudin 1 CYS 28 28 SG 1 RGD-hirudin 16 cys SG 1 RGD-hirudin 28 cys SG 15405 1 3 disulphide single . 1 RGD-hirudin 1 CYS 22 22 SG . 1 RGD-hirudin 1 CYS 39 39 SG 1 RGD-hirudin 22 cys SG 1 RGD-hirudin 39 cys SG 15405 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2JOO . . . . . . 15405 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RGD-hirudin _Entity.Sf_category entity _Entity.Sf_framecode RGD-hirudin _Entity.Entry_ID 15405 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RGD-hirudin _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 ; VVYTDCTESGQNLCLCEGSN VCGQGNKCILGRGDSKNQCV TGEGTPKPQSHNQGDFEPIP EDAYDE ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5323.929 _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 2JOO . "The Nmr Solution Structure Of Recombinant Rgd-Hirudin" . . . . . 100.00 66 100.00 100.00 1.71e-39 . . . . 15405 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 . VAL . 15405 1 2 . VAL . 15405 1 3 . TYR . 15405 1 4 . THR . 15405 1 5 . ASP . 15405 1 6 . CYS . 15405 1 7 . THR . 15405 1 8 . GLU . 15405 1 9 . SER . 15405 1 10 . GLY . 15405 1 11 . GLN . 15405 1 12 . ASN . 15405 1 13 . LEU . 15405 1 14 . CYS . 15405 1 15 . LEU . 15405 1 16 . CYS . 15405 1 17 . GLU . 15405 1 18 . GLY . 15405 1 19 . SER . 15405 1 20 . ASN . 15405 1 21 . VAL . 15405 1 22 . CYS . 15405 1 23 . GLY . 15405 1 24 . GLN . 15405 1 25 . GLY . 15405 1 26 . ASN . 15405 1 27 . LYS . 15405 1 28 . CYS . 15405 1 29 . ILE . 15405 1 30 . LEU . 15405 1 31 . GLY . 15405 1 32 . ARG . 15405 1 33 . GLY . 15405 1 34 . ASP . 15405 1 35 . SER . 15405 1 36 . LYS . 15405 1 37 . ASN . 15405 1 38 . GLN . 15405 1 39 . CYS . 15405 1 40 . VAL . 15405 1 41 . THR . 15405 1 42 . GLY . 15405 1 43 . GLU . 15405 1 44 . GLY . 15405 1 45 . THR . 15405 1 46 . PRO . 15405 1 47 . LYS . 15405 1 48 . PRO . 15405 1 49 . GLN . 15405 1 50 . SER . 15405 1 51 . HIS . 15405 1 52 . ASN . 15405 1 53 . GLN . 15405 1 54 . GLY . 15405 1 55 . ASP . 15405 1 56 . PHE . 15405 1 57 . GLU . 15405 1 58 . PRO . 15405 1 59 . ILE . 15405 1 60 . PRO . 15405 1 61 . GLU . 15405 1 62 . ASP . 15405 1 63 . ALA . 15405 1 64 . TYR . 15405 1 65 . ASP . 15405 1 66 . GLU . 15405 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 . VAL 1 1 15405 1 . VAL 2 2 15405 1 . TYR 3 3 15405 1 . THR 4 4 15405 1 . ASP 5 5 15405 1 . CYS 6 6 15405 1 . THR 7 7 15405 1 . GLU 8 8 15405 1 . SER 9 9 15405 1 . GLY 10 10 15405 1 . GLN 11 11 15405 1 . ASN 12 12 15405 1 . LEU 13 13 15405 1 . CYS 14 14 15405 1 . LEU 15 15 15405 1 . CYS 16 16 15405 1 . GLU 17 17 15405 1 . GLY 18 18 15405 1 . SER 19 19 15405 1 . ASN 20 20 15405 1 . VAL 21 21 15405 1 . CYS 22 22 15405 1 . GLY 23 23 15405 1 . GLN 24 24 15405 1 . GLY 25 25 15405 1 . ASN 26 26 15405 1 . LYS 27 27 15405 1 . CYS 28 28 15405 1 . ILE 29 29 15405 1 . LEU 30 30 15405 1 . GLY 31 31 15405 1 . ARG 32 32 15405 1 . GLY 33 33 15405 1 . ASP 34 34 15405 1 . SER 35 35 15405 1 . LYS 36 36 15405 1 . ASN 37 37 15405 1 . GLN 38 38 15405 1 . CYS 39 39 15405 1 . VAL 40 40 15405 1 . THR 41 41 15405 1 . GLY 42 42 15405 1 . GLU 43 43 15405 1 . GLY 44 44 15405 1 . THR 45 45 15405 1 . PRO 46 46 15405 1 . LYS 47 47 15405 1 . PRO 48 48 15405 1 . GLN 49 49 15405 1 . SER 50 50 15405 1 . HIS 51 51 15405 1 . ASN 52 52 15405 1 . GLN 53 53 15405 1 . GLY 54 54 15405 1 . ASP 55 55 15405 1 . PHE 56 56 15405 1 . GLU 57 57 15405 1 . PRO 58 58 15405 1 . ILE 59 59 15405 1 . PRO 60 60 15405 1 . GLU 61 61 15405 1 . ASP 62 62 15405 1 . ALA 63 63 15405 1 . TYR 64 64 15405 1 . ASP 65 65 15405 1 . GLU 66 66 15405 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 15405 _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 $RGD-hirudin . 6421 'not applicable' . 'Hirudo medicinalis' 'Hirudo medicinalis' . . Eukaryota Metazoa Hirudo medicinalis . . . . . . . . . . . . . . . . . . . . . 15405 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 15405 _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 $RGD-hirudin . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . . . . . . . . . . . . . . . . 'not applicable' . . . . . . 15405 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15405 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RGD-hirudin 'natural abundance' . . 1 $RGD-hirudin . . 5 . . mM . . . . 15405 1 2 H2O . . . . . . . 90 . . % . . . . 15405 1 3 D2O . . . . . . . 10 . . % . . . . 15405 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 15405 _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 7.0 . pH 15405 1 pressure 1 . atm 15405 1 temperature 298 . K 15405 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15405 _Software.ID 1 _Software.Name ARIA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15405 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15405 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15405 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.105 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15405 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 15405 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 15405 _Software.ID 3 _Software.Name Molmol _Software.Version 2000 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 15405 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15405 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 15405 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15405 _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 DMX . 500 . . . 15405 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 15405 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15405 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15405 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15405 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 15405 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 15405 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 15405 _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 COSY' . . . 15405 1 2 '2D 1H-1H NOESY' . . . 15405 1 3 '2D DQF-COSY' . . . 15405 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 15405 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 VAL HA H 1 3.503 0 . 1 . . . . 1 VAL HA . 15405 1 2 . 1 1 1 1 VAL HB H 1 1.868 0 . 1 . . . . 1 VAL HB . 15405 1 3 . 1 1 1 1 VAL HG11 H 1 0.659 0 . 1 . . . . 1 VAL HG1# . 15405 1 4 . 1 1 1 1 VAL HG12 H 1 0.659 0 . 1 . . . . 1 VAL HG1# . 15405 1 5 . 1 1 1 1 VAL HG13 H 1 0.659 0 . 1 . . . . 1 VAL HG1# . 15405 1 6 . 1 1 1 1 VAL HG21 H 1 0.79 0 . 1 . . . . 1 VAL HG2# . 15405 1 7 . 1 1 1 1 VAL HG22 H 1 0.79 0 . 1 . . . . 1 VAL HG2# . 15405 1 8 . 1 1 1 1 VAL HG23 H 1 0.79 0 . 1 . . . . 1 VAL HG2# . 15405 1 9 . 1 1 2 2 VAL H H 1 8.321 0 . 1 . . . . 2 VAL HN . 15405 1 10 . 1 1 2 2 VAL HA H 1 4.169 0 . 1 . . . . 2 VAL HA . 15405 1 11 . 1 1 2 2 VAL HB H 1 1.845 0 . 1 . . . . 2 VAL HB . 15405 1 12 . 1 1 2 2 VAL HG11 H 1 0.852 0 . 1 . . . . 2 VAL HG1# . 15405 1 13 . 1 1 2 2 VAL HG12 H 1 0.852 0 . 1 . . . . 2 VAL HG1# . 15405 1 14 . 1 1 2 2 VAL HG13 H 1 0.852 0 . 1 . . . . 2 VAL HG1# . 15405 1 15 . 1 1 2 2 VAL HG21 H 1 0.963 0 . 1 . . . . 2 VAL HG2# . 15405 1 16 . 1 1 2 2 VAL HG22 H 1 0.963 0 . 1 . . . . 2 VAL HG2# . 15405 1 17 . 1 1 2 2 VAL HG23 H 1 0.963 0 . 1 . . . . 2 VAL HG2# . 15405 1 18 . 1 1 3 3 TYR H H 1 8.329 0 . 1 . . . . 3 TYR HN . 15405 1 19 . 1 1 3 3 TYR HA H 1 4.998 0 . 1 . . . . 3 TYR HA . 15405 1 20 . 1 1 3 3 TYR HB2 H 1 2.653 0 . 1 . . . . 3 TYR HB2 . 15405 1 21 . 1 1 3 3 TYR HB3 H 1 2.784 0 . 1 . . . . 3 TYR HB3 . 15405 1 22 . 1 1 3 3 TYR HD1 H 1 7.046 0 . 1 . . . . 3 TYR HD# . 15405 1 23 . 1 1 3 3 TYR HD2 H 1 7.046 0 . 1 . . . . 3 TYR HD# . 15405 1 24 . 1 1 3 3 TYR HE1 H 1 6.671 0 . 1 . . . . 3 TYR HE# . 15405 1 25 . 1 1 3 3 TYR HE2 H 1 6.671 0 . 1 . . . . 3 TYR HE# . 15405 1 26 . 1 1 4 4 THR H H 1 9.053 0 . 1 . . . . 4 THR HN . 15405 1 27 . 1 1 4 4 THR HA H 1 4.712 0 . 1 . . . . 4 THR HA . 15405 1 28 . 1 1 4 4 THR HB H 1 4.464 0 . 1 . . . . 4 THR HB . 15405 1 29 . 1 1 4 4 THR HG21 H 1 1.226 0 . 1 . . . . 4 THR HG2# . 15405 1 30 . 1 1 4 4 THR HG22 H 1 1.226 0 . 1 . . . . 4 THR HG2# . 15405 1 31 . 1 1 4 4 THR HG23 H 1 1.226 0 . 1 . . . . 4 THR HG2# . 15405 1 32 . 1 1 5 5 ASP H H 1 8.7 0 . 1 . . . . 5 ASP HN . 15405 1 33 . 1 1 5 5 ASP HA H 1 4.803 0 . 1 . . . . 5 ASP HA . 15405 1 34 . 1 1 5 5 ASP HB2 H 1 2.717 0 . 1 . . . . 5 ASP HB# . 15405 1 35 . 1 1 5 5 ASP HB3 H 1 2.717 0 . 1 . . . . 5 ASP HB# . 15405 1 36 . 1 1 6 6 CYS H H 1 8.947 0 . 1 . . . . 6 CYS HN . 15405 1 37 . 1 1 6 6 CYS HA H 1 4.71 0 . 1 . . . . 6 CYS HA . 15405 1 38 . 1 1 6 6 CYS HB2 H 1 2.671 0 . 1 . . . . 6 CYS HB2 . 15405 1 39 . 1 1 6 6 CYS HB3 H 1 3.178 0 . 1 . . . . 6 CYS HB3 . 15405 1 40 . 1 1 7 7 THR H H 1 9.504 0 . 1 . . . . 7 THR HN . 15405 1 41 . 1 1 7 7 THR HA H 1 4.448 0 . 1 . . . . 7 THR HA . 15405 1 42 . 1 1 7 7 THR HB H 1 4.804 0 . 1 . . . . 7 THR HB . 15405 1 43 . 1 1 7 7 THR HG21 H 1 1.296 0 . 1 . . . . 7 THR HG2# . 15405 1 44 . 1 1 7 7 THR HG22 H 1 1.296 0 . 1 . . . . 7 THR HG2# . 15405 1 45 . 1 1 7 7 THR HG23 H 1 1.296 0 . 1 . . . . 7 THR HG2# . 15405 1 46 . 1 1 8 8 GLU H H 1 7.388 0 . 1 . . . . 8 GLU HN . 15405 1 47 . 1 1 8 8 GLU HA H 1 4.604 0 . 1 . . . . 8 GLU HA . 15405 1 48 . 1 1 8 8 GLU HB2 H 1 1.745 0 . 1 . . . . 8 GLU HB2 . 15405 1 49 . 1 1 8 8 GLU HB3 H 1 2.01 0 . 1 . . . . 8 GLU HB3 . 15405 1 50 . 1 1 8 8 GLU HG2 H 1 2.259 0 . 1 . . . . 8 GLU HG2 . 15405 1 51 . 1 1 8 8 GLU HG3 H 1 2.305 0 . 1 . . . . 8 GLU HG3 . 15405 1 52 . 1 1 9 9 SER H H 1 9.007 0 . 1 . . . . 9 SER HN . 15405 1 53 . 1 1 9 9 SER HA H 1 4.871 0 . 1 . . . . 9 SER HA . 15405 1 54 . 1 1 9 9 SER HB2 H 1 3.961 0 . 1 . . . . 9 SER HB2 . 15405 1 55 . 1 1 9 9 SER HB3 H 1 4.06 0 . 1 . . . . 9 SER HB3 . 15405 1 56 . 1 1 10 10 GLY H H 1 9.721 0 . 1 . . . . 10 GLY HN . 15405 1 57 . 1 1 10 10 GLY HA2 H 1 3.292 0 . 1 . . . . 10 GLY HA2 . 15405 1 58 . 1 1 10 10 GLY HA3 H 1 4.589 0 . 1 . . . . 10 GLY HA3 . 15405 1 59 . 1 1 11 11 GLN H H 1 7.421 0 . 1 . . . . 11 GLN HN . 15405 1 60 . 1 1 11 11 GLN HA H 1 5.277 0 . 1 . . . . 11 GLN HA . 15405 1 61 . 1 1 11 11 GLN HB2 H 1 2.313 0 . 1 . . . . 11 GLN HB2 . 15405 1 62 . 1 1 11 11 GLN HB3 H 1 2.279 0 . 1 . . . . 11 GLN HB3 . 15405 1 63 . 1 1 11 11 GLN HE21 H 1 7.828 0 . 1 . . . . 11 GLN HE21 . 15405 1 64 . 1 1 11 11 GLN HE22 H 1 6.702 0 . 1 . . . . 11 GLN HE22 . 15405 1 65 . 1 1 11 11 GLN HG2 H 1 2.636 0 . 1 . . . . 11 GLN HG2 . 15405 1 66 . 1 1 11 11 GLN HG3 H 1 2.702 0 . 1 . . . . 11 GLN HG3 . 15405 1 67 . 1 1 12 12 ASN H H 1 8.211 0 . 1 . . . . 12 ASN HN . 15405 1 68 . 1 1 12 12 ASN HA H 1 4.548 0 . 1 . . . . 12 ASN HA . 15405 1 69 . 1 1 12 12 ASN HB2 H 1 2.877 0 . 1 . . . . 12 ASN HB2 . 15405 1 70 . 1 1 12 12 ASN HB3 H 1 3.035 0 . 1 . . . . 12 ASN HB3 . 15405 1 71 . 1 1 12 12 ASN HD21 H 1 7.528 0 . 1 . . . . 12 ASN HD21 . 15405 1 72 . 1 1 12 12 ASN HD22 H 1 6.17 0 . 1 . . . . 12 ASN HD22 . 15405 1 73 . 1 1 13 13 LEU H H 1 9.227 0 . 1 . . . . 13 LEU HN . 15405 1 74 . 1 1 13 13 LEU HA H 1 3.297 0 . 1 . . . . 13 LEU HA . 15405 1 75 . 1 1 13 13 LEU HB2 H 1 2.13 0 . 1 . . . . 13 LEU HB# . 15405 1 76 . 1 1 13 13 LEU HB3 H 1 2.13 0 . 1 . . . . 13 LEU HB# . 15405 1 77 . 1 1 13 13 LEU HD11 H 1 0.913 0 . 1 . . . . 13 LEU HD1# . 15405 1 78 . 1 1 13 13 LEU HD12 H 1 0.913 0 . 1 . . . . 13 LEU HD1# . 15405 1 79 . 1 1 13 13 LEU HD13 H 1 0.913 0 . 1 . . . . 13 LEU HD1# . 15405 1 80 . 1 1 13 13 LEU HD21 H 1 1.011 0 . 1 . . . . 13 LEU HD2# . 15405 1 81 . 1 1 13 13 LEU HD22 H 1 1.011 0 . 1 . . . . 13 LEU HD2# . 15405 1 82 . 1 1 13 13 LEU HD23 H 1 1.011 0 . 1 . . . . 13 LEU HD2# . 15405 1 83 . 1 1 13 13 LEU HG H 1 1.624 0 . 1 . . . . 13 LEU HG . 15405 1 84 . 1 1 14 14 CYS H H 1 7.303 0 . 1 . . . . 14 CYS HN . 15405 1 85 . 1 1 14 14 CYS HA H 1 5.005 0 . 1 . . . . 14 CYS HA . 15405 1 86 . 1 1 14 14 CYS HB2 H 1 3.385 0 . 1 . . . . 14 CYS HB2 . 15405 1 87 . 1 1 14 14 CYS HB3 H 1 3.139 0 . 1 . . . . 14 CYS HB3 . 15405 1 88 . 1 1 15 15 LEU H H 1 9.081 0 . 1 . . . . 15 LEU HN . 15405 1 89 . 1 1 15 15 LEU HA H 1 4.301 0 . 1 . . . . 15 LEU HA . 15405 1 90 . 1 1 15 15 LEU HB2 H 1 2.031 0 . 1 . . . . 15 LEU HB2 . 15405 1 91 . 1 1 15 15 LEU HB3 H 1 1.424 0 . 1 . . . . 15 LEU HB3 . 15405 1 92 . 1 1 15 15 LEU HD11 H 1 0.838 0 . 1 . . . . 15 LEU HD1# . 15405 1 93 . 1 1 15 15 LEU HD12 H 1 0.838 0 . 1 . . . . 15 LEU HD1# . 15405 1 94 . 1 1 15 15 LEU HD13 H 1 0.838 0 . 1 . . . . 15 LEU HD1# . 15405 1 95 . 1 1 15 15 LEU HD21 H 1 0.504 0 . 1 . . . . 15 LEU HD2# . 15405 1 96 . 1 1 15 15 LEU HD22 H 1 0.504 0 . 1 . . . . 15 LEU HD2# . 15405 1 97 . 1 1 15 15 LEU HD23 H 1 0.504 0 . 1 . . . . 15 LEU HD2# . 15405 1 98 . 1 1 15 15 LEU HG H 1 1.178 0 . 1 . . . . 15 LEU HG . 15405 1 99 . 1 1 16 16 CYS H H 1 7.46 0 . 1 . . . . 16 CYS HN . 15405 1 100 . 1 1 16 16 CYS HA H 1 4.779 0 . 1 . . . . 16 CYS HA . 15405 1 101 . 1 1 16 16 CYS HB2 H 1 2.854 0 . 1 . . . . 16 CYS HB2 . 15405 1 102 . 1 1 16 16 CYS HB3 H 1 3.87 0 . 1 . . . . 16 CYS HB3 . 15405 1 103 . 1 1 17 17 GLU H H 1 8.673 0 . 1 . . . . 17 GLU HN . 15405 1 104 . 1 1 17 17 GLU HA H 1 4.496 0 . 1 . . . . 17 GLU HA . 15405 1 105 . 1 1 17 17 GLU HB2 H 1 2.106 0 . 1 . . . . 17 GLU HB2 . 15405 1 106 . 1 1 17 17 GLU HB3 H 1 2.057 0 . 1 . . . . 17 GLU HB3 . 15405 1 107 . 1 1 17 17 GLU HG2 H 1 2.282 0 . 1 . . . . 17 GLU HG# . 15405 1 108 . 1 1 17 17 GLU HG3 H 1 2.282 0 . 1 . . . . 17 GLU HG# . 15405 1 109 . 1 1 18 18 GLY H H 1 8.478 0 . 1 . . . . 18 GLY HN . 15405 1 110 . 1 1 18 18 GLY HA2 H 1 3.677 0 . 1 . . . . 18 GLY HA2 . 15405 1 111 . 1 1 18 18 GLY HA3 H 1 3.947 0 . 1 . . . . 18 GLY HA3 . 15405 1 112 . 1 1 19 19 SER H H 1 8.696 0 . 1 . . . . 19 SER HN . 15405 1 113 . 1 1 19 19 SER HA H 1 4.414 0 . 1 . . . . 19 SER HA . 15405 1 114 . 1 1 19 19 SER HB2 H 1 4.026 0 . 1 . . . . 19 SER HB2 . 15405 1 115 . 1 1 19 19 SER HB3 H 1 3.922 0 . 1 . . . . 19 SER HB3 . 15405 1 116 . 1 1 20 20 ASN H H 1 7.971 0 . 1 . . . . 20 ASN HN . 15405 1 117 . 1 1 20 20 ASN HA H 1 4.893 0 . 1 . . . . 20 ASN HA . 15405 1 118 . 1 1 20 20 ASN HB2 H 1 3.065 0 . 1 . . . . 20 ASN HB2 . 15405 1 119 . 1 1 20 20 ASN HB3 H 1 2.586 0 . 1 . . . . 20 ASN HB3 . 15405 1 120 . 1 1 20 20 ASN HD21 H 1 7.56 0 . 1 . . . . 20 ASN HD21 . 15405 1 121 . 1 1 20 20 ASN HD22 H 1 7.045 0 . 1 . . . . 20 ASN HD22 . 15405 1 122 . 1 1 21 21 VAL H H 1 9.07 0 . 1 . . . . 21 VAL HN . 15405 1 123 . 1 1 21 21 VAL HA H 1 3.437 0 . 1 . . . . 21 VAL HA . 15405 1 124 . 1 1 21 21 VAL HB H 1 1.733 0 . 1 . . . . 21 VAL HB . 15405 1 125 . 1 1 21 21 VAL HG11 H 1 0.347 0 . 1 . . . . 21 VAL HG# . 15405 1 126 . 1 1 21 21 VAL HG12 H 1 0.347 0 . 1 . . . . 21 VAL HG# . 15405 1 127 . 1 1 21 21 VAL HG13 H 1 0.347 0 . 1 . . . . 21 VAL HG# . 15405 1 128 . 1 1 21 21 VAL HG21 H 1 0.347 0 . 1 . . . . 21 VAL HG# . 15405 1 129 . 1 1 21 21 VAL HG22 H 1 0.347 0 . 1 . . . . 21 VAL HG# . 15405 1 130 . 1 1 21 21 VAL HG23 H 1 0.347 0 . 1 . . . . 21 VAL HG# . 15405 1 131 . 1 1 22 22 CYS H H 1 8.466 0 . 1 . . . . 22 CYS HN . 15405 1 132 . 1 1 22 22 CYS HA H 1 5.144 0 . 1 . . . . 22 CYS HA . 15405 1 133 . 1 1 22 22 CYS HB2 H 1 3.222 0 . 1 . . . . 22 CYS HB2 . 15405 1 134 . 1 1 22 22 CYS HB3 H 1 2.917 0 . 1 . . . . 22 CYS HB3 . 15405 1 135 . 1 1 23 23 GLY H H 1 9.16 0 . 1 . . . . 23 GLY HN . 15405 1 136 . 1 1 23 23 GLY HA2 H 1 3.861 0 . 1 . . . . 23 GLY HA2 . 15405 1 137 . 1 1 23 23 GLY HA3 H 1 4.029 0 . 1 . . . . 23 GLY HA3 . 15405 1 138 . 1 1 24 24 GLN H H 1 8.497 0 . 1 . . . . 24 GLN HN . 15405 1 139 . 1 1 24 24 GLN HA H 1 4.064 0 . 1 . . . . 24 GLN HA . 15405 1 140 . 1 1 24 24 GLN HB2 H 1 2.062 0 . 1 . . . . 24 GLN HB# . 15405 1 141 . 1 1 24 24 GLN HB3 H 1 2.062 0 . 1 . . . . 24 GLN HB# . 15405 1 142 . 1 1 24 24 GLN HE21 H 1 6.924 0 . 1 . . . . 24 GLN HE21 . 15405 1 143 . 1 1 24 24 GLN HE22 H 1 7.701 0 . 1 . . . . 24 GLN HE22 . 15405 1 144 . 1 1 24 24 GLN HG2 H 1 2.492 0 . 1 . . . . 24 GLN HG# . 15405 1 145 . 1 1 24 24 GLN HG3 H 1 2.492 0 . 1 . . . . 24 GLN HG# . 15405 1 146 . 1 1 25 25 GLY H H 1 8.442 0 . 1 . . . . 25 GLY HN . 15405 1 147 . 1 1 25 25 GLY HA2 H 1 3.656 0 . 1 . . . . 25 GLY HA2 . 15405 1 148 . 1 1 25 25 GLY HA3 H 1 4.283 0 . 1 . . . . 25 GLY HA3 . 15405 1 149 . 1 1 26 26 ASN H H 1 8.073 0 . 1 . . . . 26 ASN HN . 15405 1 150 . 1 1 26 26 ASN HA H 1 5.526 0 . 1 . . . . 26 ASN HA . 15405 1 151 . 1 1 26 26 ASN HB2 H 1 2.621 0 . 1 . . . . 26 ASN HB2 . 15405 1 152 . 1 1 26 26 ASN HB3 H 1 2.735 0 . 1 . . . . 26 ASN HB3 . 15405 1 153 . 1 1 26 26 ASN HD21 H 1 6.113 0 . 1 . . . . 26 ASN HD21 . 15405 1 154 . 1 1 26 26 ASN HD22 H 1 6.776 0 . 1 . . . . 26 ASN HD22 . 15405 1 155 . 1 1 27 27 LYS H H 1 9.317 0 . 1 . . . . 27 LYS HN . 15405 1 156 . 1 1 27 27 LYS HA H 1 4.46 0 . 1 . . . . 27 LYS HA . 15405 1 157 . 1 1 27 27 LYS HB2 H 1 1.257 0 . 1 . . . . 27 LYS HB# . 15405 1 158 . 1 1 27 27 LYS HB3 H 1 1.257 0 . 1 . . . . 27 LYS HB# . 15405 1 159 . 1 1 27 27 LYS HD2 H 1 1.326 0 . 1 . . . . 27 LYS HD2 . 15405 1 160 . 1 1 27 27 LYS HD3 H 1 1.407 0 . 1 . . . . 27 LYS HD3 . 15405 1 161 . 1 1 27 27 LYS HE2 H 1 2.863 0 . 1 . . . . 27 LYS HE2 . 15405 1 162 . 1 1 27 27 LYS HE3 H 1 3.02 0 . 1 . . . . 27 LYS HE3 . 15405 1 163 . 1 1 27 27 LYS HG2 H 1 1.03 0 . 1 . . . . 27 LYS HG2 . 15405 1 164 . 1 1 27 27 LYS HG3 H 1 1.513 0 . 1 . . . . 27 LYS HG3 . 15405 1 165 . 1 1 28 28 CYS H H 1 9.111 0 . 1 . . . . 28 CYS HN . 15405 1 166 . 1 1 28 28 CYS HA H 1 5.393 0 . 1 . . . . 28 CYS HA . 15405 1 167 . 1 1 28 28 CYS HB2 H 1 2.887 0 . 1 . . . . 28 CYS HB2 . 15405 1 168 . 1 1 28 28 CYS HB3 H 1 2.981 0 . 1 . . . . 28 CYS HB3 . 15405 1 169 . 1 1 29 29 ILE H H 1 9.859 0 . 1 . . . . 29 ILE HN . 15405 1 170 . 1 1 29 29 ILE HA H 1 4.325 0 . 1 . . . . 29 ILE HA . 15405 1 171 . 1 1 29 29 ILE HB H 1 2.125 0 . 1 . . . . 29 ILE HB . 15405 1 172 . 1 1 29 29 ILE HD11 H 1 0.766 0 . 1 . . . . 29 ILE HD1# . 15405 1 173 . 1 1 29 29 ILE HD12 H 1 0.766 0 . 1 . . . . 29 ILE HD1# . 15405 1 174 . 1 1 29 29 ILE HD13 H 1 0.766 0 . 1 . . . . 29 ILE HD1# . 15405 1 175 . 1 1 29 29 ILE HG12 H 1 1.417 0 . 1 . . . . 29 ILE HG12 . 15405 1 176 . 1 1 29 29 ILE HG13 H 1 1.544 0 . 1 . . . . 29 ILE HG13 . 15405 1 177 . 1 1 29 29 ILE HG21 H 1 0.889 0 . 1 . . . . 29 ILE HG2# . 15405 1 178 . 1 1 29 29 ILE HG22 H 1 0.889 0 . 1 . . . . 29 ILE HG2# . 15405 1 179 . 1 1 29 29 ILE HG23 H 1 0.889 0 . 1 . . . . 29 ILE HG2# . 15405 1 180 . 1 1 30 30 LEU H H 1 8.364 0 . 1 . . . . 30 LEU HN . 15405 1 181 . 1 1 30 30 LEU HA H 1 4.178 0 . 1 . . . . 30 LEU HA . 15405 1 182 . 1 1 30 30 LEU HB2 H 1 1.568 0 . 1 . . . . 30 LEU HB# . 15405 1 183 . 1 1 30 30 LEU HB3 H 1 1.568 0 . 1 . . . . 30 LEU HB# . 15405 1 184 . 1 1 30 30 LEU HD11 H 1 0.624 0 . 1 . . . . 30 LEU HD# . 15405 1 185 . 1 1 30 30 LEU HD12 H 1 0.624 0 . 1 . . . . 30 LEU HD# . 15405 1 186 . 1 1 30 30 LEU HD13 H 1 0.624 0 . 1 . . . . 30 LEU HD# . 15405 1 187 . 1 1 30 30 LEU HD21 H 1 0.624 0 . 1 . . . . 30 LEU HD# . 15405 1 188 . 1 1 30 30 LEU HD22 H 1 0.624 0 . 1 . . . . 30 LEU HD# . 15405 1 189 . 1 1 30 30 LEU HD23 H 1 0.624 0 . 1 . . . . 30 LEU HD# . 15405 1 190 . 1 1 30 30 LEU HG H 1 1.452 0 . 1 . . . . 30 LEU HG . 15405 1 191 . 1 1 31 31 GLY H H 1 9.013 0 . 1 . . . . 31 GLY HN . 15405 1 192 . 1 1 31 31 GLY HA2 H 1 3.417 0 . 1 . . . . 31 GLY HA2 . 15405 1 193 . 1 1 31 31 GLY HA3 H 1 3.888 0 . 1 . . . . 31 GLY HA3 . 15405 1 194 . 1 1 32 32 ARG H H 1 8.113 0 . 1 . . . . 32 ARG HN . 15405 1 195 . 1 1 32 32 ARG HA H 1 4.511 0 . 1 . . . . 32 ARG HA . 15405 1 196 . 1 1 32 32 ARG HB2 H 1 1.852 0 . 1 . . . . 32 ARG HB2 . 15405 1 197 . 1 1 32 32 ARG HB3 H 1 1.776 0 . 1 . . . . 32 ARG HB3 . 15405 1 198 . 1 1 32 32 ARG HD2 H 1 3.222 0 . 1 . . . . 32 ARG HD2 . 15405 1 199 . 1 1 32 32 ARG HD3 H 1 3.022 0 . 1 . . . . 32 ARG HD3 . 15405 1 200 . 1 1 32 32 ARG HE H 1 7.034 0 . 1 . . . . 32 ARG HE . 15405 1 201 . 1 1 32 32 ARG HG2 H 1 1.616 0 . 1 . . . . 32 ARG HG# . 15405 1 202 . 1 1 32 32 ARG HG3 H 1 1.616 0 . 1 . . . . 32 ARG HG# . 15405 1 203 . 1 1 33 33 GLY H H 1 8.454 0 . 1 . . . . 33 GLY HN . 15405 1 204 . 1 1 33 33 GLY HA2 H 1 4.432 0 . 1 . . . . 33 GLY HA2 . 15405 1 205 . 1 1 33 33 GLY HA3 H 1 3.806 0 . 1 . . . . 33 GLY HA3 . 15405 1 206 . 1 1 34 34 ASP H H 1 8.14 0 . 1 . . . . 34 ASP HN . 15405 1 207 . 1 1 34 34 ASP HA H 1 4.584 0 . 1 . . . . 34 ASP HA . 15405 1 208 . 1 1 34 34 ASP HB2 H 1 2.959 0 . 1 . . . . 34 ASP HB2 . 15405 1 209 . 1 1 34 34 ASP HB3 H 1 2.643 0 . 1 . . . . 34 ASP HB3 . 15405 1 210 . 1 1 35 35 SER H H 1 7.982 0 . 1 . . . . 35 SER HN . 15405 1 211 . 1 1 35 35 SER HA H 1 4.555 0 . 1 . . . . 35 SER HA . 15405 1 212 . 1 1 35 35 SER HB2 H 1 4.046 0 . 1 . . . . 35 SER HB2 . 15405 1 213 . 1 1 35 35 SER HB3 H 1 3.981 0 . 1 . . . . 35 SER HB3 . 15405 1 214 . 1 1 36 36 LYS H H 1 8.213 0 . 1 . . . . 36 LYS HN . 15405 1 215 . 1 1 36 36 LYS HA H 1 4.571 0 . 1 . . . . 36 LYS HA . 15405 1 216 . 1 1 36 36 LYS HB2 H 1 1.972 0 . 1 . . . . 36 LYS HB2 . 15405 1 217 . 1 1 36 36 LYS HB3 H 1 2.012 0 . 1 . . . . 36 LYS HB3 . 15405 1 218 . 1 1 36 36 LYS HD2 H 1 2.258 0 . 1 . . . . 36 LYS HD2 . 15405 1 219 . 1 1 36 36 LYS HD3 H 1 2.236 0 . 1 . . . . 36 LYS HD3 . 15405 1 220 . 1 1 36 36 LYS HE2 H 1 3.07 0 . 1 . . . . 36 LYS HE2 . 15405 1 221 . 1 1 36 36 LYS HE3 H 1 2.913 0 . 1 . . . . 36 LYS HE3 . 15405 1 222 . 1 1 36 36 LYS HG2 H 1 1.85 0 . 1 . . . . 36 LYS HG2 . 15405 1 223 . 1 1 36 36 LYS HG3 H 1 1.873 0 . 1 . . . . 36 LYS HG3 . 15405 1 224 . 1 1 37 37 ASN H H 1 8.347 0 . 1 . . . . 37 ASN HN . 15405 1 225 . 1 1 37 37 ASN HA H 1 4.618 0 . 1 . . . . 37 ASN HA . 15405 1 226 . 1 1 37 37 ASN HB2 H 1 2.742 0 . 1 . . . . 37 ASN HB# . 15405 1 227 . 1 1 37 37 ASN HB3 H 1 2.742 0 . 1 . . . . 37 ASN HB# . 15405 1 228 . 1 1 37 37 ASN HD21 H 1 7.844 0 . 1 . . . . 37 ASN HD21 . 15405 1 229 . 1 1 37 37 ASN HD22 H 1 7.027 0 . 1 . . . . 37 ASN HD22 . 15405 1 230 . 1 1 38 38 GLN H H 1 8.527 0 . 1 . . . . 38 GLN HN . 15405 1 231 . 1 1 38 38 GLN HA H 1 4.764 0 . 1 . . . . 38 GLN HA . 15405 1 232 . 1 1 38 38 GLN HB2 H 1 1.976 0 . 1 . . . . 38 GLN HB2 . 15405 1 233 . 1 1 38 38 GLN HB3 H 1 1.8 0 . 1 . . . . 38 GLN HB3 . 15405 1 234 . 1 1 38 38 GLN HE21 H 1 6.806 0 . 1 . . . . 38 GLN HE21 . 15405 1 235 . 1 1 38 38 GLN HE22 H 1 7.507 0 . 1 . . . . 38 GLN HE22 . 15405 1 236 . 1 1 38 38 GLN HG2 H 1 2.23 0 . 1 . . . . 38 GLN HG2 . 15405 1 237 . 1 1 38 38 GLN HG3 H 1 2.345 0 . 1 . . . . 38 GLN HG3 . 15405 1 238 . 1 1 39 39 CYS H H 1 10.318 0 . 1 . . . . 39 CYS HN . 15405 1 239 . 1 1 39 39 CYS HA H 1 5.437 0 . 1 . . . . 39 CYS HA . 15405 1 240 . 1 1 39 39 CYS HB2 H 1 2.769 0 . 1 . . . . 39 CYS HB2 . 15405 1 241 . 1 1 39 39 CYS HB3 H 1 3.174 0 . 1 . . . . 39 CYS HB3 . 15405 1 242 . 1 1 40 40 VAL H H 1 9.267 0 . 1 . . . . 40 VAL HN . 15405 1 243 . 1 1 40 40 VAL HA H 1 4.904 0 . 1 . . . . 40 VAL HA . 15405 1 244 . 1 1 40 40 VAL HB H 1 2.376 0 . 1 . . . . 40 VAL HB . 15405 1 245 . 1 1 40 40 VAL HG11 H 1 0.913 0 . 1 . . . . 40 VAL HG1# . 15405 1 246 . 1 1 40 40 VAL HG12 H 1 0.913 0 . 1 . . . . 40 VAL HG1# . 15405 1 247 . 1 1 40 40 VAL HG13 H 1 0.913 0 . 1 . . . . 40 VAL HG1# . 15405 1 248 . 1 1 40 40 VAL HG21 H 1 0.866 0 . 1 . . . . 40 VAL HG2# . 15405 1 249 . 1 1 40 40 VAL HG22 H 1 0.866 0 . 1 . . . . 40 VAL HG2# . 15405 1 250 . 1 1 40 40 VAL HG23 H 1 0.866 0 . 1 . . . . 40 VAL HG2# . 15405 1 251 . 1 1 41 41 THR H H 1 8.282 0 . 1 . . . . 41 THR HN . 15405 1 252 . 1 1 41 41 THR HA H 1 4.47 0 . 1 . . . . 41 THR HA . 15405 1 253 . 1 1 41 41 THR HB H 1 4.059 0 . 1 . . . . 41 THR HB . 15405 1 254 . 1 1 41 41 THR HG21 H 1 1.253 0 . 1 . . . . 41 THR HG2# . 15405 1 255 . 1 1 41 41 THR HG22 H 1 1.253 0 . 1 . . . . 41 THR HG2# . 15405 1 256 . 1 1 41 41 THR HG23 H 1 1.253 0 . 1 . . . . 41 THR HG2# . 15405 1 257 . 1 1 42 42 GLY H H 1 8.267 0 . 1 . . . . 42 GLY HN . 15405 1 258 . 1 1 42 42 GLY HA2 H 1 3.687 0 . 1 . . . . 42 GLY HA2 . 15405 1 259 . 1 1 42 42 GLY HA3 H 1 4.125 0 . 1 . . . . 42 GLY HA3 . 15405 1 260 . 1 1 43 43 GLU H H 1 8.152 0 . 1 . . . . 43 GLU HN . 15405 1 261 . 1 1 43 43 GLU HA H 1 4.16 0 . 1 . . . . 43 GLU HA . 15405 1 262 . 1 1 43 43 GLU HB2 H 1 1.947 0 . 1 . . . . 43 GLU HB# . 15405 1 263 . 1 1 43 43 GLU HB3 H 1 1.947 0 . 1 . . . . 43 GLU HB# . 15405 1 264 . 1 1 43 43 GLU HG2 H 1 2.397 0 . 1 . . . . 43 GLU HG2 . 15405 1 265 . 1 1 43 43 GLU HG3 H 1 2.157 0 . 1 . . . . 43 GLU HG3 . 15405 1 266 . 1 1 44 44 GLY H H 1 7.853 0 . 1 . . . . 44 GLY HN . 15405 1 267 . 1 1 44 44 GLY HA2 H 1 4.582 0 . 1 . . . . 44 GLY HA2 . 15405 1 268 . 1 1 44 44 GLY HA3 H 1 3.541 0 . 1 . . . . 44 GLY HA3 . 15405 1 269 . 1 1 45 45 THR H H 1 8.19 0 . 1 . . . . 45 THR HN . 15405 1 270 . 1 1 45 45 THR HA H 1 4.835 0 . 1 . . . . 45 THR HA . 15405 1 271 . 1 1 45 45 THR HB H 1 3.982 0 . 1 . . . . 45 THR HB . 15405 1 272 . 1 1 45 45 THR HG21 H 1 1.243 0 . 1 . . . . 45 THR HG2# . 15405 1 273 . 1 1 45 45 THR HG22 H 1 1.243 0 . 1 . . . . 45 THR HG2# . 15405 1 274 . 1 1 45 45 THR HG23 H 1 1.243 0 . 1 . . . . 45 THR HG2# . 15405 1 275 . 1 1 46 46 PRO HA H 1 4.648 0 . 1 . . . . 46 PRO HA . 15405 1 276 . 1 1 46 46 PRO HB2 H 1 1.904 0 . 1 . . . . 46 PRO HB2 . 15405 1 277 . 1 1 46 46 PRO HB3 H 1 2.266 0 . 1 . . . . 46 PRO HB3 . 15405 1 278 . 1 1 46 46 PRO HD2 H 1 3.561 0 . 1 . . . . 46 PRO HD2 . 15405 1 279 . 1 1 46 46 PRO HD3 H 1 3.975 0 . 1 . . . . 46 PRO HD3 . 15405 1 280 . 1 1 46 46 PRO HG2 H 1 2.132 0 . 1 . . . . 46 PRO HG2 . 15405 1 281 . 1 1 46 46 PRO HG3 H 1 1.935 0 . 1 . . . . 46 PRO HG3 . 15405 1 282 . 1 1 47 47 LYS H H 1 8.357 0 . 1 . . . . 47 LYS HN . 15405 1 283 . 1 1 47 47 LYS HA H 1 4.451 0 . 1 . . . . 47 LYS HA . 15405 1 284 . 1 1 47 47 LYS HB2 H 1 1.999 0 . 1 . . . . 47 LYS HB2 . 15405 1 285 . 1 1 47 47 LYS HB3 H 1 1.894 0 . 1 . . . . 47 LYS HB3 . 15405 1 286 . 1 1 47 47 LYS HD2 H 1 1.697 0 . 1 . . . . 47 LYS HD2 . 15405 1 287 . 1 1 47 47 LYS HD3 H 1 1.763 0 . 1 . . . . 47 LYS HD3 . 15405 1 288 . 1 1 47 47 LYS HE2 H 1 2.675 0 . 1 . . . . 47 LYS HE2 . 15405 1 289 . 1 1 47 47 LYS HE3 H 1 2.727 0 . 1 . . . . 47 LYS HE3 . 15405 1 290 . 1 1 47 47 LYS HG2 H 1 1.552 0 . 1 . . . . 47 LYS HG2 . 15405 1 291 . 1 1 47 47 LYS HG3 H 1 1.607 0 . 1 . . . . 47 LYS HG3 . 15405 1 292 . 1 1 48 48 PRO HA H 1 4.464 0 . 1 . . . . 48 PRO HA . 15405 1 293 . 1 1 48 48 PRO HB2 H 1 1.898 0 . 1 . . . . 48 PRO HB2 . 15405 1 294 . 1 1 48 48 PRO HB3 H 1 2.373 0 . 1 . . . . 48 PRO HB3 . 15405 1 295 . 1 1 48 48 PRO HD2 H 1 3.652 0 . 1 . . . . 48 PRO HD2 . 15405 1 296 . 1 1 48 48 PRO HD3 H 1 4.064 0 . 1 . . . . 48 PRO HD3 . 15405 1 297 . 1 1 48 48 PRO HG2 H 1 2.024 0 . 1 . . . . 48 PRO HG2 . 15405 1 298 . 1 1 48 48 PRO HG3 H 1 2.137 0 . 1 . . . . 48 PRO HG3 . 15405 1 299 . 1 1 49 49 GLN H H 1 8.579 0 . 1 . . . . 49 GLN HN . 15405 1 300 . 1 1 49 49 GLN HA H 1 4.227 0 . 1 . . . . 49 GLN HA . 15405 1 301 . 1 1 49 49 GLN HB2 H 1 1.964 0 . 1 . . . . 49 GLN HB2 . 15405 1 302 . 1 1 49 49 GLN HB3 H 1 2.095 0 . 1 . . . . 49 GLN HB3 . 15405 1 303 . 1 1 49 49 GLN HE21 H 1 6.859 0 . 1 . . . . 49 GLN HE21 . 15405 1 304 . 1 1 49 49 GLN HE22 H 1 7.738 0 . 1 . . . . 49 GLN HE22 . 15405 1 305 . 1 1 49 49 GLN HG2 H 1 2.294 0 . 1 . . . . 49 GLN HG2 . 15405 1 306 . 1 1 49 49 GLN HG3 H 1 2.337 0 . 1 . . . . 49 GLN HG3 . 15405 1 307 . 1 1 50 50 SER H H 1 8.289 0 . 1 . . . . 50 SER HN . 15405 1 308 . 1 1 50 50 SER HA H 1 4.369 0 . 1 . . . . 50 SER HA . 15405 1 309 . 1 1 50 50 SER HB2 H 1 3.912 0 . 1 . . . . 50 SER HB# . 15405 1 310 . 1 1 50 50 SER HB3 H 1 3.912 0 . 1 . . . . 50 SER HB# . 15405 1 311 . 1 1 51 51 HIS H H 1 8.174 0 . 1 . . . . 51 HIS HN . 15405 1 312 . 1 1 51 51 HIS HA H 1 4.719 0 . 1 . . . . 51 HIS HA . 15405 1 313 . 1 1 51 51 HIS HB2 H 1 2.985 0 . 1 . . . . 51 HIS HB2 . 15405 1 314 . 1 1 51 51 HIS HB3 H 1 3.31 0 . 1 . . . . 51 HIS HB3 . 15405 1 315 . 1 1 51 51 HIS HD2 H 1 7.104 0 . 1 . . . . 51 HIS HD2 . 15405 1 316 . 1 1 51 51 HIS HE1 H 1 8.242 0 . 1 . . . . 51 HIS HE1 . 15405 1 317 . 1 1 52 52 ASN H H 1 8.384 0 . 1 . . . . 52 ASN HN . 15405 1 318 . 1 1 52 52 ASN HA H 1 4.657 0 . 1 . . . . 52 ASN HA . 15405 1 319 . 1 1 52 52 ASN HB2 H 1 2.727 0 . 1 . . . . 52 ASN HB2 . 15405 1 320 . 1 1 52 52 ASN HB3 H 1 2.594 0 . 1 . . . . 52 ASN HB3 . 15405 1 321 . 1 1 52 52 ASN HD21 H 1 7.653 0 . 1 . . . . 52 ASN HD21 . 15405 1 322 . 1 1 52 52 ASN HD22 H 1 6.923 0 . 1 . . . . 52 ASN HD22 . 15405 1 323 . 1 1 53 53 GLN H H 1 8.102 0 . 1 . . . . 53 GLN HN . 15405 1 324 . 1 1 53 53 GLN HA H 1 4.66 0 . 1 . . . . 53 GLN HA . 15405 1 325 . 1 1 53 53 GLN HB2 H 1 1.769 0 . 1 . . . . 53 GLN HB2 . 15405 1 326 . 1 1 53 53 GLN HB3 H 1 1.609 0 . 1 . . . . 53 GLN HB3 . 15405 1 327 . 1 1 53 53 GLN HE21 H 1 7.569 0 . 1 . . . . 53 GLN HE21 . 15405 1 328 . 1 1 53 53 GLN HE22 H 1 6.866 0 . 1 . . . . 53 GLN HE22 . 15405 1 329 . 1 1 53 53 GLN HG2 H 1 1.852 0 . 1 . . . . 53 GLN HG# . 15405 1 330 . 1 1 53 53 GLN HG3 H 1 1.852 0 . 1 . . . . 53 GLN HG# . 15405 1 331 . 1 1 54 54 GLY H H 1 8.235 0 . 1 . . . . 54 GLY HN . 15405 1 332 . 1 1 54 54 GLY HA2 H 1 3.991 0 . 1 . . . . 54 GLY HA2 . 15405 1 333 . 1 1 54 54 GLY HA3 H 1 3.836 0 . 1 . . . . 54 GLY HA3 . 15405 1 334 . 1 1 55 55 ASP H H 1 8.17 0 . 1 . . . . 55 ASP HN . 15405 1 335 . 1 1 55 55 ASP HA H 1 4.341 0 . 1 . . . . 55 ASP HA . 15405 1 336 . 1 1 55 55 ASP HB2 H 1 2.604 0 . 1 . . . . 55 ASP HB2 . 15405 1 337 . 1 1 55 55 ASP HB3 H 1 2.53 0 . 1 . . . . 55 ASP HB3 . 15405 1 338 . 1 1 56 56 PHE H H 1 7.688 0 . 1 . . . . 56 PHE HN . 15405 1 339 . 1 1 56 56 PHE HA H 1 4.438 0 . 1 . . . . 56 PHE HA . 15405 1 340 . 1 1 56 56 PHE HB2 H 1 3.195 0 . 1 . . . . 56 PHE HB2 . 15405 1 341 . 1 1 56 56 PHE HB3 H 1 3.007 0 . 1 . . . . 56 PHE HB3 . 15405 1 342 . 1 1 56 56 PHE HD1 H 1 7.13 0 . 1 . . . . 56 PHE HD# . 15405 1 343 . 1 1 56 56 PHE HD2 H 1 7.13 0 . 1 . . . . 56 PHE HD# . 15405 1 344 . 1 1 56 56 PHE HE1 H 1 7.25 0 . 1 . . . . 56 PHE HE# . 15405 1 345 . 1 1 56 56 PHE HE2 H 1 7.25 0 . 1 . . . . 56 PHE HE# . 15405 1 346 . 1 1 56 56 PHE HZ H 1 7.2 0 . 1 . . . . 56 PHE HZ . 15405 1 347 . 1 1 57 57 GLU H H 1 8.061 0 . 1 . . . . 57 GLU HN . 15405 1 348 . 1 1 57 57 GLU HA H 1 4.125 0 . 1 . . . . 57 GLU HA . 15405 1 349 . 1 1 57 57 GLU HB2 H 1 2.265 0 . 1 . . . . 57 GLU HB2 . 15405 1 350 . 1 1 57 57 GLU HB3 H 1 1.932 0 . 1 . . . . 57 GLU HB3 . 15405 1 351 . 1 1 57 57 GLU HG2 H 1 2.351 0 . 1 . . . . 57 GLU HG# . 15405 1 352 . 1 1 57 57 GLU HG3 H 1 2.351 0 . 1 . . . . 57 GLU HG# . 15405 1 353 . 1 1 58 58 PRO HA H 1 4.548 0 . 1 . . . . 58 PRO HA . 15405 1 354 . 1 1 58 58 PRO HB2 H 1 2.361 0 . 1 . . . . 58 PRO HB2 . 15405 1 355 . 1 1 58 58 PRO HB3 H 1 1.942 0 . 1 . . . . 58 PRO HB3 . 15405 1 356 . 1 1 58 58 PRO HD2 H 1 3.76 0 . 1 . . . . 58 PRO HD2 . 15405 1 357 . 1 1 58 58 PRO HD3 H 1 3.641 0 . 1 . . . . 58 PRO HD3 . 15405 1 358 . 1 1 58 58 PRO HG2 H 1 2.077 0 . 1 . . . . 58 PRO HG2 . 15405 1 359 . 1 1 58 58 PRO HG3 H 1 2.06 0 . 1 . . . . 58 PRO HG3 . 15405 1 360 . 1 1 59 59 ILE H H 1 8.248 0 . 1 . . . . 59 ILE HN . 15405 1 361 . 1 1 59 59 ILE HA H 1 4.476 0 . 1 . . . . 59 ILE HA . 15405 1 362 . 1 1 59 59 ILE HB H 1 1.839 0 . 1 . . . . 59 ILE HB . 15405 1 363 . 1 1 59 59 ILE HD11 H 1 0.844 0 . 1 . . . . 59 ILE HD . 15405 1 364 . 1 1 59 59 ILE HD12 H 1 0.844 0 . 1 . . . . 59 ILE HD . 15405 1 365 . 1 1 59 59 ILE HD13 H 1 0.844 0 . 1 . . . . 59 ILE HD . 15405 1 366 . 1 1 59 59 ILE HG12 H 1 1.218 0 . 1 . . . . 59 ILE HG12 . 15405 1 367 . 1 1 59 59 ILE HG13 H 1 1.534 0 . 1 . . . . 59 ILE HG13 . 15405 1 368 . 1 1 59 59 ILE HG21 H 1 0.981 0 . 1 . . . . 59 ILE HG2# . 15405 1 369 . 1 1 59 59 ILE HG22 H 1 0.981 0 . 1 . . . . 59 ILE HG2# . 15405 1 370 . 1 1 59 59 ILE HG23 H 1 0.981 0 . 1 . . . . 59 ILE HG2# . 15405 1 371 . 1 1 60 60 PRO HA H 1 4.418 0 . 1 . . . . 60 PRO HA . 15405 1 372 . 1 1 60 60 PRO HB2 H 1 2.318 0 . 1 . . . . 60 PRO HB2 . 15405 1 373 . 1 1 60 60 PRO HB3 H 1 1.847 0 . 1 . . . . 60 PRO HB3 . 15405 1 374 . 1 1 60 60 PRO HD2 H 1 3.935 0 . 1 . . . . 60 PRO HD2 . 15405 1 375 . 1 1 60 60 PRO HD3 H 1 3.705 0 . 1 . . . . 60 PRO HD3 . 15405 1 376 . 1 1 60 60 PRO HG2 H 1 1.955 0 . 1 . . . . 60 PRO HG2 . 15405 1 377 . 1 1 60 60 PRO HG3 H 1 2.013 0 . 1 . . . . 60 PRO HG3 . 15405 1 378 . 1 1 61 61 GLU H H 1 8.429 0 . 1 . . . . 61 GLU HN . 15405 1 379 . 1 1 61 61 GLU HA H 1 4.251 0 . 1 . . . . 61 GLU HA . 15405 1 380 . 1 1 61 61 GLU HB2 H 1 1.951 0 . 1 . . . . 61 GLU HB# . 15405 1 381 . 1 1 61 61 GLU HB3 H 1 1.951 0 . 1 . . . . 61 GLU HB# . 15405 1 382 . 1 1 61 61 GLU HG2 H 1 2.275 0 . 1 . . . . 61 GLU HG2 . 15405 1 383 . 1 1 61 61 GLU HG3 H 1 2.047 0 . 1 . . . . 61 GLU HG3 . 15405 1 384 . 1 1 62 62 ASP H H 1 8.009 0 . 1 . . . . 62 ASP HN . 15405 1 385 . 1 1 62 62 ASP HA H 1 4.152 0 . 1 . . . . 62 ASP HA . 15405 1 386 . 1 1 62 62 ASP HB2 H 1 2.704 0 . 1 . . . . 62 ASP HB2 . 15405 1 387 . 1 1 62 62 ASP HB3 H 1 2.605 0 . 1 . . . . 62 ASP HB3 . 15405 1 388 . 1 1 63 63 ALA H H 1 8.05 0 . 1 . . . . 63 ALA HN . 15405 1 389 . 1 1 63 63 ALA HA H 1 4.297 0 . 1 . . . . 63 ALA HA . 15405 1 390 . 1 1 63 63 ALA HB1 H 1 1.3 0 . 1 . . . . 63 ALA HB# . 15405 1 391 . 1 1 63 63 ALA HB2 H 1 1.3 0 . 1 . . . . 63 ALA HB# . 15405 1 392 . 1 1 63 63 ALA HB3 H 1 1.3 0 . 1 . . . . 63 ALA HB# . 15405 1 393 . 1 1 64 64 TYR H H 1 7.63 0 . 1 . . . . 64 TYR HN . 15405 1 394 . 1 1 64 64 TYR HA H 1 4.417 0 . 1 . . . . 64 TYR HA . 15405 1 395 . 1 1 64 64 TYR HB2 H 1 3.115 0 . 1 . . . . 64 TYR HB2 . 15405 1 396 . 1 1 64 64 TYR HB3 H 1 2.914 0 . 1 . . . . 64 TYR HB3 . 15405 1 397 . 1 1 64 64 TYR HD1 H 1 6.927 0 . 1 . . . . 64 TYR HD# . 15405 1 398 . 1 1 64 64 TYR HD2 H 1 6.927 0 . 1 . . . . 64 TYR HD# . 15405 1 399 . 1 1 64 64 TYR HE1 H 1 6.553 0 . 1 . . . . 64 TYR HE# . 15405 1 400 . 1 1 64 64 TYR HE2 H 1 6.553 0 . 1 . . . . 64 TYR HE# . 15405 1 401 . 1 1 65 65 ASP H H 1 7.928 0 . 1 . . . . 65 ASP HN . 15405 1 402 . 1 1 65 65 ASP HA H 1 4.138 0 . 1 . . . . 65 ASP HA . 15405 1 403 . 1 1 65 65 ASP HB2 H 1 2.688 0 . 1 . . . . 65 ASP HB2 . 15405 1 404 . 1 1 65 65 ASP HB3 H 1 2.603 0 . 1 . . . . 65 ASP HB3 . 15405 1 405 . 1 1 66 66 GLU H H 1 7.826 0 . 1 . . . . 66 GLU HN . 15405 1 406 . 1 1 66 66 GLU HA H 1 4.122 0 . 1 . . . . 66 GLU HA . 15405 1 407 . 1 1 66 66 GLU HB2 H 1 2.078 0 . 1 . . . . 66 GLU HB2 . 15405 1 408 . 1 1 66 66 GLU HB3 H 1 1.915 0 . 1 . . . . 66 GLU HB3 . 15405 1 409 . 1 1 66 66 GLU HG2 H 1 2.207 0 . 1 . . . . 66 GLU HG# . 15405 1 410 . 1 1 66 66 GLU HG3 H 1 2.207 0 . 1 . . . . 66 GLU HG# . 15405 1 stop_ save_