data_25083 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25083 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments and NMR structure for potential drug target from Burkholderia thailandensis E264' ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-09 _Entry.Accession_date 2014-07-09 _Entry.Last_release_date 2014-07-16 _Entry.Original_release_date 2014-07-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Ravi P' Barnwal . . . 25083 2 Gabriele Varani . . . 25083 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 SSGCID 'Seattle Structural Genomics Center for Infectious Disease' . 25083 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Burkholderia thailandensis' . 25083 'NMR Structure' . 25083 'drug target' . 25083 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25083 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 468 25083 '13C chemical shifts' 321 25083 '15N chemical shifts' 76 25083 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 . . 2014-07-16 2014-07-09 original author . 25083 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MRL 'BMRB Entry Tracking System' 25083 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25083 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Backbone 1H, 13C, and 15N Chemical Shift Assignments and NMR structure for potential drug target from Burkholderia thailandensis E264'' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Ravi P' Barnwal . . . 25083 1 2 Gabriele Varani . . . 25083 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25083 _Assembly.ID 1 _Assembly.Name 'Putative uncharacterized protein BTH I2711' _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 entity 1 $entity A . yes native no no . . . 25083 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25083 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; MDRIFMTRTEALEFLLKAHQ TAVDKIGHPSHKQTPADHAA IEALDRLLLDVRARRVDQFQ INASAAQIIVTD ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8133.381 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MRL . "Backbone 1h, 13c, And 15n Chemical Shift Assignments And Nmr Structure For Potential Drug Target From Burkholderia Thailandensi" . . . . . 100.00 72 100.00 100.00 1.89e-42 . . . . 25083 1 2 no GB ABC38190 . "conserved hypothetical protein [Burkholderia thailandensis E264]" . . . . . 100.00 72 100.00 100.00 1.89e-42 . . . . 25083 1 3 no GB AHI63721 . "hypothetical protein BTL_2381 [Burkholderia thailandensis H0587]" . . . . . 100.00 72 100.00 100.00 1.89e-42 . . . . 25083 1 4 no GB AHI71863 . "hypothetical protein BTQ_1312 [Burkholderia thailandensis 2002721723]" . . . . . 100.00 72 100.00 100.00 1.89e-42 . . . . 25083 1 5 no GB AHI77508 . "hypothetical protein BTJ_1140 [Burkholderia thailandensis E444]" . . . . . 100.00 72 100.00 100.00 1.89e-42 . . . . 25083 1 6 no GB AIC85718 . "hypothetical protein BTRA_2661 [Burkholderia thailandensis USAMRU Malaysia #20]" . . . . . 100.00 72 100.00 100.00 1.89e-42 . . . . 25083 1 7 no REF WP_009910381 . "hypothetical protein [Burkholderia thailandensis]" . . . . . 100.00 72 100.00 100.00 1.89e-42 . . . . 25083 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 . MET . 25083 1 2 . ASP . 25083 1 3 . ARG . 25083 1 4 . ILE . 25083 1 5 . PHE . 25083 1 6 . MET . 25083 1 7 . THR . 25083 1 8 . ARG . 25083 1 9 . THR . 25083 1 10 . GLU . 25083 1 11 . ALA . 25083 1 12 . LEU . 25083 1 13 . GLU . 25083 1 14 . PHE . 25083 1 15 . LEU . 25083 1 16 . LEU . 25083 1 17 . LYS . 25083 1 18 . ALA . 25083 1 19 . HIS . 25083 1 20 . GLN . 25083 1 21 . THR . 25083 1 22 . ALA . 25083 1 23 . VAL . 25083 1 24 . ASP . 25083 1 25 . LYS . 25083 1 26 . ILE . 25083 1 27 . GLY . 25083 1 28 . HIS . 25083 1 29 . PRO . 25083 1 30 . SER . 25083 1 31 . HIS . 25083 1 32 . LYS . 25083 1 33 . GLN . 25083 1 34 . THR . 25083 1 35 . PRO . 25083 1 36 . ALA . 25083 1 37 . ASP . 25083 1 38 . HIS . 25083 1 39 . ALA . 25083 1 40 . ALA . 25083 1 41 . ILE . 25083 1 42 . GLU . 25083 1 43 . ALA . 25083 1 44 . LEU . 25083 1 45 . ASP . 25083 1 46 . ARG . 25083 1 47 . LEU . 25083 1 48 . LEU . 25083 1 49 . LEU . 25083 1 50 . ASP . 25083 1 51 . VAL . 25083 1 52 . ARG . 25083 1 53 . ALA . 25083 1 54 . ARG . 25083 1 55 . ARG . 25083 1 56 . VAL . 25083 1 57 . ASP . 25083 1 58 . GLN . 25083 1 59 . PHE . 25083 1 60 . GLN . 25083 1 61 . ILE . 25083 1 62 . ASN . 25083 1 63 . ALA . 25083 1 64 . SER . 25083 1 65 . ALA . 25083 1 66 . ALA . 25083 1 67 . GLN . 25083 1 68 . ILE . 25083 1 69 . ILE . 25083 1 70 . VAL . 25083 1 71 . THR . 25083 1 72 . ASP . 25083 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 . MET 1 1 25083 1 . ASP 2 2 25083 1 . ARG 3 3 25083 1 . ILE 4 4 25083 1 . PHE 5 5 25083 1 . MET 6 6 25083 1 . THR 7 7 25083 1 . ARG 8 8 25083 1 . THR 9 9 25083 1 . GLU 10 10 25083 1 . ALA 11 11 25083 1 . LEU 12 12 25083 1 . GLU 13 13 25083 1 . PHE 14 14 25083 1 . LEU 15 15 25083 1 . LEU 16 16 25083 1 . LYS 17 17 25083 1 . ALA 18 18 25083 1 . HIS 19 19 25083 1 . GLN 20 20 25083 1 . THR 21 21 25083 1 . ALA 22 22 25083 1 . VAL 23 23 25083 1 . ASP 24 24 25083 1 . LYS 25 25 25083 1 . ILE 26 26 25083 1 . GLY 27 27 25083 1 . HIS 28 28 25083 1 . PRO 29 29 25083 1 . SER 30 30 25083 1 . HIS 31 31 25083 1 . LYS 32 32 25083 1 . GLN 33 33 25083 1 . THR 34 34 25083 1 . PRO 35 35 25083 1 . ALA 36 36 25083 1 . ASP 37 37 25083 1 . HIS 38 38 25083 1 . ALA 39 39 25083 1 . ALA 40 40 25083 1 . ILE 41 41 25083 1 . GLU 42 42 25083 1 . ALA 43 43 25083 1 . LEU 44 44 25083 1 . ASP 45 45 25083 1 . ARG 46 46 25083 1 . LEU 47 47 25083 1 . LEU 48 48 25083 1 . LEU 49 49 25083 1 . ASP 50 50 25083 1 . VAL 51 51 25083 1 . ARG 52 52 25083 1 . ALA 53 53 25083 1 . ARG 54 54 25083 1 . ARG 55 55 25083 1 . VAL 56 56 25083 1 . ASP 57 57 25083 1 . GLN 58 58 25083 1 . PHE 59 59 25083 1 . GLN 60 60 25083 1 . ILE 61 61 25083 1 . ASN 62 62 25083 1 . ALA 63 63 25083 1 . SER 64 64 25083 1 . ALA 65 65 25083 1 . ALA 66 66 25083 1 . GLN 67 67 25083 1 . ILE 68 68 25083 1 . ILE 69 69 25083 1 . VAL 70 70 25083 1 . THR 71 71 25083 1 . ASP 72 72 25083 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 25083 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 57975 organism . 'Burkholderia thailandensis E264' 'Burkholderia thailandensis' . . Bacteria . Burkholderia thailandensis . . . . . . . . . . . . . . . . . . . . . 25083 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 25083 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'AVA vector' . . . . . . 25083 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25083 _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 'Putative uncharacterized protein (BTH_I2711)' '[U-95% 13C; U-95% 15N]' . . 1 $entity . . 7.2 . . mg/mL . . . . 25083 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 25083 _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 temperature 298 . K 25083 1 pH 7.0 . pH 25083 1 pressure 1 . atm 25083 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25083 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25083 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25083 1 'structure solution' 25083 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25083 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25083 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25083 2 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 25083 _Software.ID 3 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25083 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25083 3 'data analysis' 25083 3 'peak picking' 25083 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25083 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25083 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25083 4 processing 25083 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 25083 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25083 _NMR_spectrometer.ID 2 _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 25083 _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 AMX . 500 . . . 25083 1 2 spectrometer_2 Bruker Avance . 600 . . . 25083 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 25083 _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 . . . . . . . . . . . . . . . . 25083 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25083 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25083 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25083 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25083 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25083 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25083 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25083 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25083 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25083 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 25083 _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 . . . . . . . . . 25083 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25083 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25083 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 25083 _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' . . . 25083 1 3 '3D CBCA(CO)NH' . . . 25083 1 4 '3D HNCO' . . . 25083 1 5 '3D HNCACB' . . . 25083 1 6 '3D HBHA(CO)NH' . . . 25083 1 7 '3D C(CO)NH' . . . 25083 1 8 '3D H(CCO)NH' . . . 25083 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 3 $CCPNMR . . 25083 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 MET HA H 1 4.420 0.002 . . . . . A 1 MET HA . 25083 1 2 . 1 1 1 1 MET HB2 H 1 1.968 0.006 . . . . . A 1 MET HB2 . 25083 1 3 . 1 1 1 1 MET HB3 H 1 1.857 0.005 . . . . . A 1 MET HB3 . 25083 1 4 . 1 1 1 1 MET HG2 H 1 2.397 0.001 . . . . . A 1 MET HG2 . 25083 1 5 . 1 1 1 1 MET HG3 H 1 2.461 0.011 . . . . . A 1 MET HG3 . 25083 1 6 . 1 1 1 1 MET C C 13 175.711 0.000 . . . . . A 1 MET C . 25083 1 7 . 1 1 1 1 MET CA C 13 56.209 0.078 . . . . . A 1 MET CA . 25083 1 8 . 1 1 1 1 MET CB C 13 33.646 0.000 . . . . . A 1 MET CB . 25083 1 9 . 1 1 1 1 MET CG C 13 33.004 0.030 . . . . . A 1 MET CG . 25083 1 10 . 1 1 1 1 MET CE C 13 20.377 0.000 . . . . . A 1 MET CE . 25083 1 11 . 1 1 1 1 MET N N 15 121.766 0.008 . . . . . A 1 MET N . 25083 1 12 . 1 1 2 2 ASP H H 1 8.218 0.010 . . . . . A 2 ASP H . 25083 1 13 . 1 1 2 2 ASP HA H 1 4.494 0.004 . . . . . A 2 ASP HA . 25083 1 14 . 1 1 2 2 ASP HB2 H 1 2.520 0.000 . . . . . A 2 ASP HB2 . 25083 1 15 . 1 1 2 2 ASP HB3 H 1 2.497 0.017 . . . . . A 2 ASP HB3 . 25083 1 16 . 1 1 2 2 ASP C C 13 175.099 0.000 . . . . . A 2 ASP C . 25083 1 17 . 1 1 2 2 ASP CA C 13 55.657 0.100 . . . . . A 2 ASP CA . 25083 1 18 . 1 1 2 2 ASP CB C 13 42.135 0.008 . . . . . A 2 ASP CB . 25083 1 19 . 1 1 2 2 ASP N N 15 122.189 0.034 . . . . . A 2 ASP N . 25083 1 20 . 1 1 3 3 ARG H H 1 7.838 0.013 . . . . . A 3 ARG H . 25083 1 21 . 1 1 3 3 ARG HA H 1 4.932 0.011 . . . . . A 3 ARG HA . 25083 1 22 . 1 1 3 3 ARG HB2 H 1 1.406 0.010 . . . . . A 3 ARG HB2 . 25083 1 23 . 1 1 3 3 ARG HB3 H 1 1.218 0.008 . . . . . A 3 ARG HB3 . 25083 1 24 . 1 1 3 3 ARG HD2 H 1 2.924 0.010 . . . . . A 3 ARG HD2 . 25083 1 25 . 1 1 3 3 ARG C C 13 174.804 0.000 . . . . . A 3 ARG C . 25083 1 26 . 1 1 3 3 ARG CA C 13 55.861 0.075 . . . . . A 3 ARG CA . 25083 1 27 . 1 1 3 3 ARG CB C 13 33.630 0.063 . . . . . A 3 ARG CB . 25083 1 28 . 1 1 3 3 ARG CG C 13 27.992 0.000 . . . . . A 3 ARG CG . 25083 1 29 . 1 1 3 3 ARG CD C 13 44.656 0.063 . . . . . A 3 ARG CD . 25083 1 30 . 1 1 3 3 ARG N N 15 120.475 0.050 . . . . . A 3 ARG N . 25083 1 31 . 1 1 4 4 ILE H H 1 8.539 0.008 . . . . . A 4 ILE H . 25083 1 32 . 1 1 4 4 ILE HA H 1 4.051 0.008 . . . . . A 4 ILE HA . 25083 1 33 . 1 1 4 4 ILE HB H 1 1.366 0.012 . . . . . A 4 ILE HB . 25083 1 34 . 1 1 4 4 ILE HG12 H 1 0.743 0.000 . . . . . A 4 ILE HG12 . 25083 1 35 . 1 1 4 4 ILE HG13 H 1 1.077 0.006 . . . . . A 4 ILE HG13 . 25083 1 36 . 1 1 4 4 ILE HG21 H 1 0.619 0.009 . . . . . A 4 ILE HG21 . 25083 1 37 . 1 1 4 4 ILE HG22 H 1 0.619 0.009 . . . . . A 4 ILE HG22 . 25083 1 38 . 1 1 4 4 ILE HG23 H 1 0.619 0.009 . . . . . A 4 ILE HG23 . 25083 1 39 . 1 1 4 4 ILE HD11 H 1 0.519 0.007 . . . . . A 4 ILE HD11 . 25083 1 40 . 1 1 4 4 ILE HD12 H 1 0.519 0.007 . . . . . A 4 ILE HD12 . 25083 1 41 . 1 1 4 4 ILE HD13 H 1 0.519 0.007 . . . . . A 4 ILE HD13 . 25083 1 42 . 1 1 4 4 ILE C C 13 173.430 0.000 . . . . . A 4 ILE C . 25083 1 43 . 1 1 4 4 ILE CA C 13 61.046 0.112 . . . . . A 4 ILE CA . 25083 1 44 . 1 1 4 4 ILE CB C 13 41.867 0.079 . . . . . A 4 ILE CB . 25083 1 45 . 1 1 4 4 ILE CG1 C 13 27.965 0.020 . . . . . A 4 ILE CG1 . 25083 1 46 . 1 1 4 4 ILE CG2 C 13 18.985 0.064 . . . . . A 4 ILE CG2 . 25083 1 47 . 1 1 4 4 ILE CD1 C 13 14.012 0.034 . . . . . A 4 ILE CD1 . 25083 1 48 . 1 1 4 4 ILE N N 15 123.910 0.027 . . . . . A 4 ILE N . 25083 1 49 . 1 1 5 5 PHE H H 1 8.394 0.015 . . . . . A 5 PHE H . 25083 1 50 . 1 1 5 5 PHE HA H 1 5.185 0.010 . . . . . A 5 PHE HA . 25083 1 51 . 1 1 5 5 PHE HB3 H 1 2.765 0.007 . . . . . A 5 PHE HB3 . 25083 1 52 . 1 1 5 5 PHE HD1 H 1 7.012 0.000 . . . . . A 5 PHE HD1 . 25083 1 53 . 1 1 5 5 PHE HD2 H 1 7.012 0.000 . . . . . A 5 PHE HD2 . 25083 1 54 . 1 1 5 5 PHE HE1 H 1 7.146 0.002 . . . . . A 5 PHE HE1 . 25083 1 55 . 1 1 5 5 PHE HE2 H 1 7.146 0.002 . . . . . A 5 PHE HE2 . 25083 1 56 . 1 1 5 5 PHE C C 13 175.923 0.000 . . . . . A 5 PHE C . 25083 1 57 . 1 1 5 5 PHE CA C 13 57.678 0.049 . . . . . A 5 PHE CA . 25083 1 58 . 1 1 5 5 PHE CB C 13 40.666 0.108 . . . . . A 5 PHE CB . 25083 1 59 . 1 1 5 5 PHE CD1 C 13 132.570 0.000 . . . . . A 5 PHE CD1 . 25083 1 60 . 1 1 5 5 PHE CD2 C 13 132.570 0.000 . . . . . A 5 PHE CD2 . 25083 1 61 . 1 1 5 5 PHE CE1 C 13 130.970 0.000 . . . . . A 5 PHE CE1 . 25083 1 62 . 1 1 5 5 PHE CE2 C 13 130.970 0.000 . . . . . A 5 PHE CE2 . 25083 1 63 . 1 1 5 5 PHE N N 15 125.181 0.012 . . . . . A 5 PHE N . 25083 1 64 . 1 1 6 6 MET H H 1 8.993 0.007 . . . . . A 6 MET H . 25083 1 65 . 1 1 6 6 MET HA H 1 4.838 0.007 . . . . . A 6 MET HA . 25083 1 66 . 1 1 6 6 MET HB2 H 1 2.143 0.010 . . . . . A 6 MET HB2 . 25083 1 67 . 1 1 6 6 MET HB3 H 1 1.447 0.007 . . . . . A 6 MET HB3 . 25083 1 68 . 1 1 6 6 MET HG3 H 1 2.361 0.000 . . . . . A 6 MET HG3 . 25083 1 69 . 1 1 6 6 MET C C 13 175.218 0.000 . . . . . A 6 MET C . 25083 1 70 . 1 1 6 6 MET CA C 13 56.274 0.128 . . . . . A 6 MET CA . 25083 1 71 . 1 1 6 6 MET CB C 13 38.742 0.063 . . . . . A 6 MET CB . 25083 1 72 . 1 1 6 6 MET CG C 13 34.579 0.000 . . . . . A 6 MET CG . 25083 1 73 . 1 1 6 6 MET N N 15 122.786 0.021 . . . . . A 6 MET N . 25083 1 74 . 1 1 7 7 THR H H 1 8.453 0.008 . . . . . A 7 THR H . 25083 1 75 . 1 1 7 7 THR HA H 1 4.503 0.010 . . . . . A 7 THR HA . 25083 1 76 . 1 1 7 7 THR HB H 1 4.848 0.008 . . . . . A 7 THR HB . 25083 1 77 . 1 1 7 7 THR HG21 H 1 1.166 0.007 . . . . . A 7 THR HG21 . 25083 1 78 . 1 1 7 7 THR HG22 H 1 1.166 0.007 . . . . . A 7 THR HG22 . 25083 1 79 . 1 1 7 7 THR HG23 H 1 1.166 0.007 . . . . . A 7 THR HG23 . 25083 1 80 . 1 1 7 7 THR C C 13 175.386 0.000 . . . . . A 7 THR C . 25083 1 81 . 1 1 7 7 THR CA C 13 62.336 0.092 . . . . . A 7 THR CA . 25083 1 82 . 1 1 7 7 THR CB C 13 71.427 0.024 . . . . . A 7 THR CB . 25083 1 83 . 1 1 7 7 THR CG2 C 13 23.024 0.068 . . . . . A 7 THR CG2 . 25083 1 84 . 1 1 7 7 THR N N 15 111.127 0.024 . . . . . A 7 THR N . 25083 1 85 . 1 1 8 8 ARG H H 1 10.335 0.008 . . . . . A 8 ARG H . 25083 1 86 . 1 1 8 8 ARG HA H 1 3.683 0.011 . . . . . A 8 ARG HA . 25083 1 87 . 1 1 8 8 ARG HB2 H 1 1.636 0.007 . . . . . A 8 ARG HB2 . 25083 1 88 . 1 1 8 8 ARG HB3 H 1 1.335 0.000 . . . . . A 8 ARG HB3 . 25083 1 89 . 1 1 8 8 ARG HG2 H 1 1.864 0.000 . . . . . A 8 ARG HG2 . 25083 1 90 . 1 1 8 8 ARG HG3 H 1 1.986 0.000 . . . . . A 8 ARG HG3 . 25083 1 91 . 1 1 8 8 ARG HD2 H 1 2.770 0.000 . . . . . A 8 ARG HD2 . 25083 1 92 . 1 1 8 8 ARG C C 13 178.775 0.000 . . . . . A 8 ARG C . 25083 1 93 . 1 1 8 8 ARG CA C 13 62.476 0.088 . . . . . A 8 ARG CA . 25083 1 94 . 1 1 8 8 ARG CB C 13 29.445 0.068 . . . . . A 8 ARG CB . 25083 1 95 . 1 1 8 8 ARG CD C 13 43.178 0.000 . . . . . A 8 ARG CD . 25083 1 96 . 1 1 8 8 ARG N N 15 125.425 0.024 . . . . . A 8 ARG N . 25083 1 97 . 1 1 9 9 THR H H 1 8.593 0.017 . . . . . A 9 THR H . 25083 1 98 . 1 1 9 9 THR HA H 1 3.858 0.008 . . . . . A 9 THR HA . 25083 1 99 . 1 1 9 9 THR HB H 1 4.011 0.007 . . . . . A 9 THR HB . 25083 1 100 . 1 1 9 9 THR HG21 H 1 1.184 0.009 . . . . . A 9 THR HG21 . 25083 1 101 . 1 1 9 9 THR HG22 H 1 1.184 0.009 . . . . . A 9 THR HG22 . 25083 1 102 . 1 1 9 9 THR HG23 H 1 1.184 0.009 . . . . . A 9 THR HG23 . 25083 1 103 . 1 1 9 9 THR C C 13 177.415 0.000 . . . . . A 9 THR C . 25083 1 104 . 1 1 9 9 THR CA C 13 67.592 0.069 . . . . . A 9 THR CA . 25083 1 105 . 1 1 9 9 THR CB C 13 69.686 0.077 . . . . . A 9 THR CB . 25083 1 106 . 1 1 9 9 THR CG2 C 13 23.042 0.032 . . . . . A 9 THR CG2 . 25083 1 107 . 1 1 9 9 THR N N 15 112.730 0.062 . . . . . A 9 THR N . 25083 1 108 . 1 1 10 10 GLU H H 1 7.525 0.008 . . . . . A 10 GLU H . 25083 1 109 . 1 1 10 10 GLU HA H 1 3.963 0.009 . . . . . A 10 GLU HA . 25083 1 110 . 1 1 10 10 GLU HB2 H 1 2.265 0.009 . . . . . A 10 GLU HB2 . 25083 1 111 . 1 1 10 10 GLU HB3 H 1 2.026 0.007 . . . . . A 10 GLU HB3 . 25083 1 112 . 1 1 10 10 GLU HG3 H 1 2.625 0.000 . . . . . A 10 GLU HG3 . 25083 1 113 . 1 1 10 10 GLU C C 13 179.469 0.000 . . . . . A 10 GLU C . 25083 1 114 . 1 1 10 10 GLU CA C 13 60.220 0.090 . . . . . A 10 GLU CA . 25083 1 115 . 1 1 10 10 GLU CB C 13 31.000 0.094 . . . . . A 10 GLU CB . 25083 1 116 . 1 1 10 10 GLU CG C 13 38.043 0.000 . . . . . A 10 GLU CG . 25083 1 117 . 1 1 10 10 GLU N N 15 123.047 0.016 . . . . . A 10 GLU N . 25083 1 118 . 1 1 11 11 ALA H H 1 9.193 0.009 . . . . . A 11 ALA H . 25083 1 119 . 1 1 11 11 ALA HA H 1 4.418 0.009 . . . . . A 11 ALA HA . 25083 1 120 . 1 1 11 11 ALA HB1 H 1 1.477 0.006 . . . . . A 11 ALA HB1 . 25083 1 121 . 1 1 11 11 ALA HB2 H 1 1.477 0.006 . . . . . A 11 ALA HB2 . 25083 1 122 . 1 1 11 11 ALA HB3 H 1 1.477 0.006 . . . . . A 11 ALA HB3 . 25083 1 123 . 1 1 11 11 ALA C C 13 179.728 0.000 . . . . . A 11 ALA C . 25083 1 124 . 1 1 11 11 ALA CA C 13 56.186 0.051 . . . . . A 11 ALA CA . 25083 1 125 . 1 1 11 11 ALA CB C 13 19.514 0.066 . . . . . A 11 ALA CB . 25083 1 126 . 1 1 11 11 ALA N N 15 124.362 0.025 . . . . . A 11 ALA N . 25083 1 127 . 1 1 12 12 LEU H H 1 8.399 0.007 . . . . . A 12 LEU H . 25083 1 128 . 1 1 12 12 LEU HA H 1 3.983 0.009 . . . . . A 12 LEU HA . 25083 1 129 . 1 1 12 12 LEU HB2 H 1 1.361 0.002 . . . . . A 12 LEU HB2 . 25083 1 130 . 1 1 12 12 LEU HB3 H 1 1.961 0.005 . . . . . A 12 LEU HB3 . 25083 1 131 . 1 1 12 12 LEU HG H 1 1.796 0.000 . . . . . A 12 LEU HG . 25083 1 132 . 1 1 12 12 LEU HD11 H 1 0.793 0.008 . . . . . A 12 LEU HD11 . 25083 1 133 . 1 1 12 12 LEU HD12 H 1 0.793 0.008 . . . . . A 12 LEU HD12 . 25083 1 134 . 1 1 12 12 LEU HD13 H 1 0.793 0.008 . . . . . A 12 LEU HD13 . 25083 1 135 . 1 1 12 12 LEU HD21 H 1 0.775 0.000 . . . . . A 12 LEU HD21 . 25083 1 136 . 1 1 12 12 LEU HD22 H 1 0.775 0.000 . . . . . A 12 LEU HD22 . 25083 1 137 . 1 1 12 12 LEU HD23 H 1 0.775 0.000 . . . . . A 12 LEU HD23 . 25083 1 138 . 1 1 12 12 LEU C C 13 179.027 0.000 . . . . . A 12 LEU C . 25083 1 139 . 1 1 12 12 LEU CA C 13 59.327 0.039 . . . . . A 12 LEU CA . 25083 1 140 . 1 1 12 12 LEU CB C 13 42.132 0.097 . . . . . A 12 LEU CB . 25083 1 141 . 1 1 12 12 LEU CG C 13 27.968 0.000 . . . . . A 12 LEU CG . 25083 1 142 . 1 1 12 12 LEU CD1 C 13 26.941 0.017 . . . . . A 12 LEU CD1 . 25083 1 143 . 1 1 12 12 LEU CD2 C 13 25.650 0.068 . . . . . A 12 LEU CD2 . 25083 1 144 . 1 1 12 12 LEU N N 15 118.555 0.014 . . . . . A 12 LEU N . 25083 1 145 . 1 1 13 13 GLU H H 1 7.817 0.009 . . . . . A 13 GLU H . 25083 1 146 . 1 1 13 13 GLU HA H 1 3.972 0.007 . . . . . A 13 GLU HA . 25083 1 147 . 1 1 13 13 GLU HB2 H 1 2.093 0.005 . . . . . A 13 GLU HB2 . 25083 1 148 . 1 1 13 13 GLU HB3 H 1 2.189 0.000 . . . . . A 13 GLU HB3 . 25083 1 149 . 1 1 13 13 GLU HG3 H 1 2.377 0.000 . . . . . A 13 GLU HG3 . 25083 1 150 . 1 1 13 13 GLU C C 13 178.938 0.000 . . . . . A 13 GLU C . 25083 1 151 . 1 1 13 13 GLU CA C 13 60.895 0.090 . . . . . A 13 GLU CA . 25083 1 152 . 1 1 13 13 GLU CB C 13 30.135 0.054 . . . . . A 13 GLU CB . 25083 1 153 . 1 1 13 13 GLU CG C 13 37.375 0.000 . . . . . A 13 GLU CG . 25083 1 154 . 1 1 13 13 GLU N N 15 119.923 0.026 . . . . . A 13 GLU N . 25083 1 155 . 1 1 14 14 PHE H H 1 8.423 0.008 . . . . . A 14 PHE H . 25083 1 156 . 1 1 14 14 PHE HA H 1 4.161 0.008 . . . . . A 14 PHE HA . 25083 1 157 . 1 1 14 14 PHE HB2 H 1 3.184 0.003 . . . . . A 14 PHE HB2 . 25083 1 158 . 1 1 14 14 PHE HB3 H 1 3.445 0.009 . . . . . A 14 PHE HB3 . 25083 1 159 . 1 1 14 14 PHE HD1 H 1 7.157 0.006 . . . . . A 14 PHE HD1 . 25083 1 160 . 1 1 14 14 PHE HD2 H 1 7.157 0.006 . . . . . A 14 PHE HD2 . 25083 1 161 . 1 1 14 14 PHE HE1 H 1 7.238 0.001 . . . . . A 14 PHE HE1 . 25083 1 162 . 1 1 14 14 PHE HE2 H 1 7.238 0.001 . . . . . A 14 PHE HE2 . 25083 1 163 . 1 1 14 14 PHE C C 13 178.613 0.000 . . . . . A 14 PHE C . 25083 1 164 . 1 1 14 14 PHE CA C 13 62.593 0.058 . . . . . A 14 PHE CA . 25083 1 165 . 1 1 14 14 PHE CB C 13 40.280 0.113 . . . . . A 14 PHE CB . 25083 1 166 . 1 1 14 14 PHE CD1 C 13 132.699 0.000 . . . . . A 14 PHE CD1 . 25083 1 167 . 1 1 14 14 PHE CD2 C 13 132.699 0.000 . . . . . A 14 PHE CD2 . 25083 1 168 . 1 1 14 14 PHE CE1 C 13 131.353 0.000 . . . . . A 14 PHE CE1 . 25083 1 169 . 1 1 14 14 PHE CE2 C 13 131.353 0.000 . . . . . A 14 PHE CE2 . 25083 1 170 . 1 1 14 14 PHE N N 15 121.591 0.023 . . . . . A 14 PHE N . 25083 1 171 . 1 1 15 15 LEU H H 1 8.662 0.008 . . . . . A 15 LEU H . 25083 1 172 . 1 1 15 15 LEU HA H 1 3.809 0.008 . . . . . A 15 LEU HA . 25083 1 173 . 1 1 15 15 LEU HB2 H 1 1.077 0.001 . . . . . A 15 LEU HB2 . 25083 1 174 . 1 1 15 15 LEU HB3 H 1 2.056 0.006 . . . . . A 15 LEU HB3 . 25083 1 175 . 1 1 15 15 LEU HG H 1 1.783 0.000 . . . . . A 15 LEU HG . 25083 1 176 . 1 1 15 15 LEU HD11 H 1 0.230 0.010 . . . . . A 15 LEU HD11 . 25083 1 177 . 1 1 15 15 LEU HD12 H 1 0.230 0.010 . . . . . A 15 LEU HD12 . 25083 1 178 . 1 1 15 15 LEU HD13 H 1 0.230 0.010 . . . . . A 15 LEU HD13 . 25083 1 179 . 1 1 15 15 LEU HD21 H 1 0.542 0.000 . . . . . A 15 LEU HD21 . 25083 1 180 . 1 1 15 15 LEU HD22 H 1 0.542 0.000 . . . . . A 15 LEU HD22 . 25083 1 181 . 1 1 15 15 LEU HD23 H 1 0.542 0.000 . . . . . A 15 LEU HD23 . 25083 1 182 . 1 1 15 15 LEU C C 13 178.742 0.000 . . . . . A 15 LEU C . 25083 1 183 . 1 1 15 15 LEU CA C 13 58.732 0.068 . . . . . A 15 LEU CA . 25083 1 184 . 1 1 15 15 LEU CB C 13 44.167 0.027 . . . . . A 15 LEU CB . 25083 1 185 . 1 1 15 15 LEU CG C 13 27.814 0.000 . . . . . A 15 LEU CG . 25083 1 186 . 1 1 15 15 LEU CD1 C 13 26.706 0.057 . . . . . A 15 LEU CD1 . 25083 1 187 . 1 1 15 15 LEU CD2 C 13 25.026 0.000 . . . . . A 15 LEU CD2 . 25083 1 188 . 1 1 15 15 LEU N N 15 121.569 0.021 . . . . . A 15 LEU N . 25083 1 189 . 1 1 16 16 LEU H H 1 8.609 0.009 . . . . . A 16 LEU H . 25083 1 190 . 1 1 16 16 LEU HA H 1 3.950 0.010 . . . . . A 16 LEU HA . 25083 1 191 . 1 1 16 16 LEU HB2 H 1 1.565 0.004 . . . . . A 16 LEU HB2 . 25083 1 192 . 1 1 16 16 LEU HB3 H 1 1.772 0.008 . . . . . A 16 LEU HB3 . 25083 1 193 . 1 1 16 16 LEU HG H 1 1.325 0.000 . . . . . A 16 LEU HG . 25083 1 194 . 1 1 16 16 LEU HD11 H 1 0.771 0.002 . . . . . A 16 LEU HD11 . 25083 1 195 . 1 1 16 16 LEU HD12 H 1 0.771 0.002 . . . . . A 16 LEU HD12 . 25083 1 196 . 1 1 16 16 LEU HD13 H 1 0.771 0.002 . . . . . A 16 LEU HD13 . 25083 1 197 . 1 1 16 16 LEU C C 13 180.193 0.000 . . . . . A 16 LEU C . 25083 1 198 . 1 1 16 16 LEU CA C 13 59.378 0.060 . . . . . A 16 LEU CA . 25083 1 199 . 1 1 16 16 LEU CB C 13 42.569 0.081 . . . . . A 16 LEU CB . 25083 1 200 . 1 1 16 16 LEU CD1 C 13 25.511 0.055 . . . . . A 16 LEU CD1 . 25083 1 201 . 1 1 16 16 LEU CD2 C 13 27.899 0.000 . . . . . A 16 LEU CD2 . 25083 1 202 . 1 1 16 16 LEU N N 15 122.108 0.044 . . . . . A 16 LEU N . 25083 1 203 . 1 1 17 17 LYS H H 1 7.861 0.008 . . . . . A 17 LYS H . 25083 1 204 . 1 1 17 17 LYS HA H 1 4.026 0.006 . . . . . A 17 LYS HA . 25083 1 205 . 1 1 17 17 LYS HB3 H 1 1.763 0.004 . . . . . A 17 LYS HB3 . 25083 1 206 . 1 1 17 17 LYS HG2 H 1 1.312 0.000 . . . . . A 17 LYS HG2 . 25083 1 207 . 1 1 17 17 LYS HG3 H 1 1.453 0.003 . . . . . A 17 LYS HG3 . 25083 1 208 . 1 1 17 17 LYS HD3 H 1 1.605 0.000 . . . . . A 17 LYS HD3 . 25083 1 209 . 1 1 17 17 LYS HE3 H 1 2.856 0.000 . . . . . A 17 LYS HE3 . 25083 1 210 . 1 1 17 17 LYS C C 13 179.272 0.000 . . . . . A 17 LYS C . 25083 1 211 . 1 1 17 17 LYS CA C 13 60.172 0.038 . . . . . A 17 LYS CA . 25083 1 212 . 1 1 17 17 LYS CB C 13 32.723 0.054 . . . . . A 17 LYS CB . 25083 1 213 . 1 1 17 17 LYS CG C 13 26.168 0.021 . . . . . A 17 LYS CG . 25083 1 214 . 1 1 17 17 LYS CD C 13 30.087 0.000 . . . . . A 17 LYS CD . 25083 1 215 . 1 1 17 17 LYS CE C 13 43.203 0.000 . . . . . A 17 LYS CE . 25083 1 216 . 1 1 17 17 LYS N N 15 120.324 0.056 . . . . . A 17 LYS N . 25083 1 217 . 1 1 18 18 ALA H H 1 7.994 0.009 . . . . . A 18 ALA H . 25083 1 218 . 1 1 18 18 ALA HA H 1 3.853 0.007 . . . . . A 18 ALA HA . 25083 1 219 . 1 1 18 18 ALA HB1 H 1 1.191 0.007 . . . . . A 18 ALA HB1 . 25083 1 220 . 1 1 18 18 ALA HB2 H 1 1.191 0.007 . . . . . A 18 ALA HB2 . 25083 1 221 . 1 1 18 18 ALA HB3 H 1 1.191 0.007 . . . . . A 18 ALA HB3 . 25083 1 222 . 1 1 18 18 ALA C C 13 180.336 0.000 . . . . . A 18 ALA C . 25083 1 223 . 1 1 18 18 ALA CA C 13 56.032 0.040 . . . . . A 18 ALA CA . 25083 1 224 . 1 1 18 18 ALA CB C 13 18.297 0.077 . . . . . A 18 ALA CB . 25083 1 225 . 1 1 18 18 ALA N N 15 123.672 0.055 . . . . . A 18 ALA N . 25083 1 226 . 1 1 19 19 HIS H H 1 8.811 0.007 . . . . . A 19 HIS H . 25083 1 227 . 1 1 19 19 HIS HA H 1 3.840 0.007 . . . . . A 19 HIS HA . 25083 1 228 . 1 1 19 19 HIS HB2 H 1 3.284 0.011 . . . . . A 19 HIS HB2 . 25083 1 229 . 1 1 19 19 HIS HB3 H 1 2.940 0.006 . . . . . A 19 HIS HB3 . 25083 1 230 . 1 1 19 19 HIS HD2 H 1 6.705 0.001 . . . . . A 19 HIS HD2 . 25083 1 231 . 1 1 19 19 HIS C C 13 175.709 0.000 . . . . . A 19 HIS C . 25083 1 232 . 1 1 19 19 HIS CA C 13 62.378 0.070 . . . . . A 19 HIS CA . 25083 1 233 . 1 1 19 19 HIS CB C 13 31.259 0.075 . . . . . A 19 HIS CB . 25083 1 234 . 1 1 19 19 HIS CD2 C 13 118.776 0.000 . . . . . A 19 HIS CD2 . 25083 1 235 . 1 1 19 19 HIS N N 15 120.952 0.049 . . . . . A 19 HIS N . 25083 1 236 . 1 1 20 20 GLN H H 1 8.289 0.010 . . . . . A 20 GLN H . 25083 1 237 . 1 1 20 20 GLN HA H 1 3.799 0.011 . . . . . A 20 GLN HA . 25083 1 238 . 1 1 20 20 GLN HB2 H 1 2.069 0.009 . . . . . A 20 GLN HB2 . 25083 1 239 . 1 1 20 20 GLN HB3 H 1 2.259 0.019 . . . . . A 20 GLN HB3 . 25083 1 240 . 1 1 20 20 GLN HG2 H 1 2.364 0.000 . . . . . A 20 GLN HG2 . 25083 1 241 . 1 1 20 20 GLN HG3 H 1 2.291 0.000 . . . . . A 20 GLN HG3 . 25083 1 242 . 1 1 20 20 GLN HE21 H 1 6.739 0.005 . . . . . A 20 GLN HE21 . 25083 1 243 . 1 1 20 20 GLN HE22 H 1 7.723 0.007 . . . . . A 20 GLN HE22 . 25083 1 244 . 1 1 20 20 GLN C C 13 178.232 0.000 . . . . . A 20 GLN C . 25083 1 245 . 1 1 20 20 GLN CA C 13 59.717 0.041 . . . . . A 20 GLN CA . 25083 1 246 . 1 1 20 20 GLN CB C 13 29.138 0.088 . . . . . A 20 GLN CB . 25083 1 247 . 1 1 20 20 GLN CG C 13 34.656 0.080 . . . . . A 20 GLN CG . 25083 1 248 . 1 1 20 20 GLN CD C 13 180.535 0.000 . . . . . A 20 GLN CD . 25083 1 249 . 1 1 20 20 GLN N N 15 119.012 0.059 . . . . . A 20 GLN N . 25083 1 250 . 1 1 20 20 GLN NE2 N 15 114.290 0.105 . . . . . A 20 GLN NE2 . 25083 1 251 . 1 1 21 21 THR H H 1 8.210 0.014 . . . . . A 21 THR H . 25083 1 252 . 1 1 21 21 THR HA H 1 3.805 0.012 . . . . . A 21 THR HA . 25083 1 253 . 1 1 21 21 THR HB H 1 4.066 0.007 . . . . . A 21 THR HB . 25083 1 254 . 1 1 21 21 THR HG21 H 1 1.110 0.006 . . . . . A 21 THR HG21 . 25083 1 255 . 1 1 21 21 THR HG22 H 1 1.110 0.006 . . . . . A 21 THR HG22 . 25083 1 256 . 1 1 21 21 THR HG23 H 1 1.110 0.006 . . . . . A 21 THR HG23 . 25083 1 257 . 1 1 21 21 THR C C 13 175.931 0.000 . . . . . A 21 THR C . 25083 1 258 . 1 1 21 21 THR CA C 13 67.520 0.077 . . . . . A 21 THR CA . 25083 1 259 . 1 1 21 21 THR CB C 13 69.868 0.069 . . . . . A 21 THR CB . 25083 1 260 . 1 1 21 21 THR CG2 C 13 22.484 0.045 . . . . . A 21 THR CG2 . 25083 1 261 . 1 1 21 21 THR N N 15 115.309 0.064 . . . . . A 21 THR N . 25083 1 262 . 1 1 22 22 ALA H H 1 7.609 0.009 . . . . . A 22 ALA H . 25083 1 263 . 1 1 22 22 ALA HA H 1 3.902 0.008 . . . . . A 22 ALA HA . 25083 1 264 . 1 1 22 22 ALA HB1 H 1 1.199 0.006 . . . . . A 22 ALA HB1 . 25083 1 265 . 1 1 22 22 ALA HB2 H 1 1.199 0.006 . . . . . A 22 ALA HB2 . 25083 1 266 . 1 1 22 22 ALA HB3 H 1 1.199 0.006 . . . . . A 22 ALA HB3 . 25083 1 267 . 1 1 22 22 ALA C C 13 179.849 0.000 . . . . . A 22 ALA C . 25083 1 268 . 1 1 22 22 ALA CA C 13 56.226 0.080 . . . . . A 22 ALA CA . 25083 1 269 . 1 1 22 22 ALA CB C 13 19.040 0.079 . . . . . A 22 ALA CB . 25083 1 270 . 1 1 22 22 ALA N N 15 124.244 0.045 . . . . . A 22 ALA N . 25083 1 271 . 1 1 23 23 VAL H H 1 8.171 0.008 . . . . . A 23 VAL H . 25083 1 272 . 1 1 23 23 VAL HA H 1 3.399 0.007 . . . . . A 23 VAL HA . 25083 1 273 . 1 1 23 23 VAL HB H 1 1.904 0.010 . . . . . A 23 VAL HB . 25083 1 274 . 1 1 23 23 VAL HG11 H 1 0.739 0.006 . . . . . A 23 VAL HG11 . 25083 1 275 . 1 1 23 23 VAL HG12 H 1 0.739 0.006 . . . . . A 23 VAL HG12 . 25083 1 276 . 1 1 23 23 VAL HG13 H 1 0.739 0.006 . . . . . A 23 VAL HG13 . 25083 1 277 . 1 1 23 23 VAL HG21 H 1 0.657 0.007 . . . . . A 23 VAL HG21 . 25083 1 278 . 1 1 23 23 VAL HG22 H 1 0.657 0.007 . . . . . A 23 VAL HG22 . 25083 1 279 . 1 1 23 23 VAL HG23 H 1 0.657 0.007 . . . . . A 23 VAL HG23 . 25083 1 280 . 1 1 23 23 VAL C C 13 179.122 0.000 . . . . . A 23 VAL C . 25083 1 281 . 1 1 23 23 VAL CA C 13 67.020 0.092 . . . . . A 23 VAL CA . 25083 1 282 . 1 1 23 23 VAL CB C 13 32.587 0.039 . . . . . A 23 VAL CB . 25083 1 283 . 1 1 23 23 VAL CG1 C 13 22.292 0.034 . . . . . A 23 VAL CG1 . 25083 1 284 . 1 1 23 23 VAL CG2 C 13 23.459 0.059 . . . . . A 23 VAL CG2 . 25083 1 285 . 1 1 23 23 VAL N N 15 118.714 0.046 . . . . . A 23 VAL N . 25083 1 286 . 1 1 24 24 ASP H H 1 8.283 0.013 . . . . . A 24 ASP H . 25083 1 287 . 1 1 24 24 ASP HA H 1 4.258 0.006 . . . . . A 24 ASP HA . 25083 1 288 . 1 1 24 24 ASP HB2 H 1 2.519 0.006 . . . . . A 24 ASP HB2 . 25083 1 289 . 1 1 24 24 ASP HB3 H 1 2.698 0.007 . . . . . A 24 ASP HB3 . 25083 1 290 . 1 1 24 24 ASP C C 13 178.753 0.000 . . . . . A 24 ASP C . 25083 1 291 . 1 1 24 24 ASP CA C 13 57.817 0.004 . . . . . A 24 ASP CA . 25083 1 292 . 1 1 24 24 ASP CB C 13 41.298 0.039 . . . . . A 24 ASP CB . 25083 1 293 . 1 1 24 24 ASP N N 15 121.061 0.014 . . . . . A 24 ASP N . 25083 1 294 . 1 1 25 25 LYS H H 1 7.531 0.009 . . . . . A 25 LYS H . 25083 1 295 . 1 1 25 25 LYS HA H 1 3.809 0.006 . . . . . A 25 LYS HA . 25083 1 296 . 1 1 25 25 LYS HB3 H 1 1.648 0.003 . . . . . A 25 LYS HB3 . 25083 1 297 . 1 1 25 25 LYS HG2 H 1 1.048 0.003 . . . . . A 25 LYS HG2 . 25083 1 298 . 1 1 25 25 LYS HG3 H 1 1.302 0.006 . . . . . A 25 LYS HG3 . 25083 1 299 . 1 1 25 25 LYS HD3 H 1 1.436 0.000 . . . . . A 25 LYS HD3 . 25083 1 300 . 1 1 25 25 LYS HE3 H 1 2.747 0.000 . . . . . A 25 LYS HE3 . 25083 1 301 . 1 1 25 25 LYS C C 13 178.411 0.000 . . . . . A 25 LYS C . 25083 1 302 . 1 1 25 25 LYS CA C 13 59.902 0.027 . . . . . A 25 LYS CA . 25083 1 303 . 1 1 25 25 LYS CB C 13 33.386 0.023 . . . . . A 25 LYS CB . 25083 1 304 . 1 1 25 25 LYS CG C 13 25.928 0.033 . . . . . A 25 LYS CG . 25083 1 305 . 1 1 25 25 LYS CD C 13 30.118 0.000 . . . . . A 25 LYS CD . 25083 1 306 . 1 1 25 25 LYS CE C 13 43.126 0.000 . . . . . A 25 LYS CE . 25083 1 307 . 1 1 25 25 LYS N N 15 118.834 0.106 . . . . . A 25 LYS N . 25083 1 308 . 1 1 26 26 ILE H H 1 7.295 0.010 . . . . . A 26 ILE H . 25083 1 309 . 1 1 26 26 ILE HA H 1 3.596 0.007 . . . . . A 26 ILE HA . 25083 1 310 . 1 1 26 26 ILE HB H 1 1.786 0.000 . . . . . A 26 ILE HB . 25083 1 311 . 1 1 26 26 ILE HG12 H 1 1.297 0.000 . . . . . A 26 ILE HG12 . 25083 1 312 . 1 1 26 26 ILE HG13 H 1 1.093 0.001 . . . . . A 26 ILE HG13 . 25083 1 313 . 1 1 26 26 ILE HG21 H 1 0.693 0.007 . . . . . A 26 ILE HG21 . 25083 1 314 . 1 1 26 26 ILE HG22 H 1 0.693 0.007 . . . . . A 26 ILE HG22 . 25083 1 315 . 1 1 26 26 ILE HG23 H 1 0.693 0.007 . . . . . A 26 ILE HG23 . 25083 1 316 . 1 1 26 26 ILE HD11 H 1 0.570 0.004 . . . . . A 26 ILE HD11 . 25083 1 317 . 1 1 26 26 ILE HD12 H 1 0.570 0.004 . . . . . A 26 ILE HD12 . 25083 1 318 . 1 1 26 26 ILE HD13 H 1 0.570 0.004 . . . . . A 26 ILE HD13 . 25083 1 319 . 1 1 26 26 ILE C C 13 176.646 0.000 . . . . . A 26 ILE C . 25083 1 320 . 1 1 26 26 ILE CA C 13 63.658 0.073 . . . . . A 26 ILE CA . 25083 1 321 . 1 1 26 26 ILE CB C 13 38.569 0.002 . . . . . A 26 ILE CB . 25083 1 322 . 1 1 26 26 ILE CG1 C 13 28.893 0.009 . . . . . A 26 ILE CG1 . 25083 1 323 . 1 1 26 26 ILE CG2 C 13 18.697 0.013 . . . . . A 26 ILE CG2 . 25083 1 324 . 1 1 26 26 ILE CD1 C 13 14.641 0.058 . . . . . A 26 ILE CD1 . 25083 1 325 . 1 1 26 26 ILE N N 15 114.061 0.038 . . . . . A 26 ILE N . 25083 1 326 . 1 1 27 27 GLY H H 1 7.692 0.012 . . . . . A 27 GLY H . 25083 1 327 . 1 1 27 27 GLY HA2 H 1 3.693 0.004 . . . . . A 27 GLY HA2 . 25083 1 328 . 1 1 27 27 GLY HA3 H 1 4.018 0.007 . . . . . A 27 GLY HA3 . 25083 1 329 . 1 1 27 27 GLY C C 13 173.928 0.006 . . . . . A 27 GLY C . 25083 1 330 . 1 1 27 27 GLY CA C 13 45.999 0.086 . . . . . A 27 GLY CA . 25083 1 331 . 1 1 27 27 GLY N N 15 107.687 0.078 . . . . . A 27 GLY N . 25083 1 332 . 1 1 28 28 HIS H H 1 7.429 0.015 . . . . . A 28 HIS H . 25083 1 333 . 1 1 28 28 HIS HA H 1 4.606 0.008 . . . . . A 28 HIS HA . 25083 1 334 . 1 1 28 28 HIS HB2 H 1 3.137 0.000 . . . . . A 28 HIS HB2 . 25083 1 335 . 1 1 28 28 HIS HB3 H 1 2.981 0.000 . . . . . A 28 HIS HB3 . 25083 1 336 . 1 1 28 28 HIS HD2 H 1 7.064 0.001 . . . . . A 28 HIS HD2 . 25083 1 337 . 1 1 28 28 HIS C C 13 175.599 0.000 . . . . . A 28 HIS C . 25083 1 338 . 1 1 28 28 HIS CA C 13 56.725 0.075 . . . . . A 28 HIS CA . 25083 1 339 . 1 1 28 28 HIS CB C 13 32.374 0.004 . . . . . A 28 HIS CB . 25083 1 340 . 1 1 28 28 HIS CD2 C 13 119.986 0.000 . . . . . A 28 HIS CD2 . 25083 1 341 . 1 1 28 28 HIS N N 15 123.237 0.034 . . . . . A 28 HIS N . 25083 1 342 . 1 1 29 29 PRO HA H 1 4.321 0.005 . . . . . A 29 PRO HA . 25083 1 343 . 1 1 29 29 PRO HB2 H 1 1.823 0.009 . . . . . A 29 PRO HB2 . 25083 1 344 . 1 1 29 29 PRO HB3 H 1 2.236 0.006 . . . . . A 29 PRO HB3 . 25083 1 345 . 1 1 29 29 PRO HD2 H 1 3.597 0.000 . . . . . A 29 PRO HD2 . 25083 1 346 . 1 1 29 29 PRO HD3 H 1 2.616 0.000 . . . . . A 29 PRO HD3 . 25083 1 347 . 1 1 29 29 PRO C C 13 177.714 0.000 . . . . . A 29 PRO C . 25083 1 348 . 1 1 29 29 PRO CA C 13 65.700 0.042 . . . . . A 29 PRO CA . 25083 1 349 . 1 1 29 29 PRO CB C 13 32.939 0.000 . . . . . A 29 PRO CB . 25083 1 350 . 1 1 29 29 PRO CG C 13 28.291 0.000 . . . . . A 29 PRO CG . 25083 1 351 . 1 1 29 29 PRO CD C 13 51.555 0.065 . . . . . A 29 PRO CD . 25083 1 352 . 1 1 30 30 SER H H 1 9.446 0.015 . . . . . A 30 SER H . 25083 1 353 . 1 1 30 30 SER HA H 1 4.404 0.009 . . . . . A 30 SER HA . 25083 1 354 . 1 1 30 30 SER HB3 H 1 3.936 0.006 . . . . . A 30 SER HB3 . 25083 1 355 . 1 1 30 30 SER C C 13 174.488 0.000 . . . . . A 30 SER C . 25083 1 356 . 1 1 30 30 SER CA C 13 60.088 0.073 . . . . . A 30 SER CA . 25083 1 357 . 1 1 30 30 SER CB C 13 64.612 0.092 . . . . . A 30 SER CB . 25083 1 358 . 1 1 30 30 SER N N 15 114.757 0.015 . . . . . A 30 SER N . 25083 1 359 . 1 1 31 31 HIS H H 1 8.196 0.008 . . . . . A 31 HIS H . 25083 1 360 . 1 1 31 31 HIS HA H 1 4.480 0.009 . . . . . A 31 HIS HA . 25083 1 361 . 1 1 31 31 HIS HB2 H 1 3.230 0.000 . . . . . A 31 HIS HB2 . 25083 1 362 . 1 1 31 31 HIS HB3 H 1 2.977 0.000 . . . . . A 31 HIS HB3 . 25083 1 363 . 1 1 31 31 HIS HD2 H 1 6.733 0.000 . . . . . A 31 HIS HD2 . 25083 1 364 . 1 1 31 31 HIS C C 13 174.667 0.000 . . . . . A 31 HIS C . 25083 1 365 . 1 1 31 31 HIS CA C 13 57.514 0.046 . . . . . A 31 HIS CA . 25083 1 366 . 1 1 31 31 HIS CB C 13 32.297 0.062 . . . . . A 31 HIS CB . 25083 1 367 . 1 1 31 31 HIS CD2 C 13 119.921 0.000 . . . . . A 31 HIS CD2 . 25083 1 368 . 1 1 31 31 HIS N N 15 122.872 0.015 . . . . . A 31 HIS N . 25083 1 369 . 1 1 32 32 LYS H H 1 7.867 0.016 . . . . . A 32 LYS H . 25083 1 370 . 1 1 32 32 LYS HA H 1 4.248 0.007 . . . . . A 32 LYS HA . 25083 1 371 . 1 1 32 32 LYS HB3 H 1 1.545 0.001 . . . . . A 32 LYS HB3 . 25083 1 372 . 1 1 32 32 LYS HG2 H 1 1.196 0.010 . . . . . A 32 LYS HG2 . 25083 1 373 . 1 1 32 32 LYS HG3 H 1 1.285 0.008 . . . . . A 32 LYS HG3 . 25083 1 374 . 1 1 32 32 LYS HE3 H 1 2.885 0.000 . . . . . A 32 LYS HE3 . 25083 1 375 . 1 1 32 32 LYS C C 13 175.133 0.000 . . . . . A 32 LYS C . 25083 1 376 . 1 1 32 32 LYS CA C 13 56.379 0.059 . . . . . A 32 LYS CA . 25083 1 377 . 1 1 32 32 LYS CB C 13 32.691 0.062 . . . . . A 32 LYS CB . 25083 1 378 . 1 1 32 32 LYS CG C 13 25.551 0.058 . . . . . A 32 LYS CG . 25083 1 379 . 1 1 32 32 LYS CD C 13 29.924 0.000 . . . . . A 32 LYS CD . 25083 1 380 . 1 1 32 32 LYS CE C 13 43.224 0.000 . . . . . A 32 LYS CE . 25083 1 381 . 1 1 32 32 LYS N N 15 126.801 0.124 . . . . . A 32 LYS N . 25083 1 382 . 1 1 33 33 GLN H H 1 8.386 0.021 . . . . . A 33 GLN H . 25083 1 383 . 1 1 33 33 GLN HA H 1 4.415 0.013 . . . . . A 33 GLN HA . 25083 1 384 . 1 1 33 33 GLN HB3 H 1 2.013 0.007 . . . . . A 33 GLN HB3 . 25083 1 385 . 1 1 33 33 GLN HG2 H 1 2.372 0.000 . . . . . A 33 GLN HG2 . 25083 1 386 . 1 1 33 33 GLN HG3 H 1 2.481 0.004 . . . . . A 33 GLN HG3 . 25083 1 387 . 1 1 33 33 GLN HE21 H 1 6.834 0.006 . . . . . A 33 GLN HE21 . 25083 1 388 . 1 1 33 33 GLN HE22 H 1 7.521 0.011 . . . . . A 33 GLN HE22 . 25083 1 389 . 1 1 33 33 GLN C C 13 176.440 0.000 . . . . . A 33 GLN C . 25083 1 390 . 1 1 33 33 GLN CA C 13 57.278 0.066 . . . . . A 33 GLN CA . 25083 1 391 . 1 1 33 33 GLN CB C 13 30.287 0.067 . . . . . A 33 GLN CB . 25083 1 392 . 1 1 33 33 GLN CG C 13 35.195 0.063 . . . . . A 33 GLN CG . 25083 1 393 . 1 1 33 33 GLN CD C 13 179.840 0.000 . . . . . A 33 GLN CD . 25083 1 394 . 1 1 33 33 GLN N N 15 123.525 0.077 . . . . . A 33 GLN N . 25083 1 395 . 1 1 33 33 GLN NE2 N 15 112.049 0.076 . . . . . A 33 GLN NE2 . 25083 1 396 . 1 1 34 34 THR H H 1 8.654 0.009 . . . . . A 34 THR H . 25083 1 397 . 1 1 34 34 THR HA H 1 4.849 0.002 . . . . . A 34 THR HA . 25083 1 398 . 1 1 34 34 THR HB H 1 4.485 0.005 . . . . . A 34 THR HB . 25083 1 399 . 1 1 34 34 THR HG21 H 1 1.199 0.001 . . . . . A 34 THR HG21 . 25083 1 400 . 1 1 34 34 THR HG22 H 1 1.199 0.001 . . . . . A 34 THR HG22 . 25083 1 401 . 1 1 34 34 THR HG23 H 1 1.199 0.001 . . . . . A 34 THR HG23 . 25083 1 402 . 1 1 34 34 THR C C 13 174.219 0.000 . . . . . A 34 THR C . 25083 1 403 . 1 1 34 34 THR CA C 13 60.488 0.056 . . . . . A 34 THR CA . 25083 1 404 . 1 1 34 34 THR CB C 13 71.054 0.042 . . . . . A 34 THR CB . 25083 1 405 . 1 1 34 34 THR CG2 C 13 23.213 0.000 . . . . . A 34 THR CG2 . 25083 1 406 . 1 1 34 34 THR N N 15 115.752 0.015 . . . . . A 34 THR N . 25083 1 407 . 1 1 35 35 PRO HA H 1 4.369 0.012 . . . . . A 35 PRO HA . 25083 1 408 . 1 1 35 35 PRO HB2 H 1 1.898 0.005 . . . . . A 35 PRO HB2 . 25083 1 409 . 1 1 35 35 PRO HB3 H 1 2.377 0.005 . . . . . A 35 PRO HB3 . 25083 1 410 . 1 1 35 35 PRO HD3 H 1 3.422 0.000 . . . . . A 35 PRO HD3 . 25083 1 411 . 1 1 35 35 PRO C C 13 178.878 0.000 . . . . . A 35 PRO C . 25083 1 412 . 1 1 35 35 PRO CA C 13 66.410 0.067 . . . . . A 35 PRO CA . 25083 1 413 . 1 1 35 35 PRO CB C 13 32.677 0.000 . . . . . A 35 PRO CB . 25083 1 414 . 1 1 35 35 PRO CG C 13 28.926 0.000 . . . . . A 35 PRO CG . 25083 1 415 . 1 1 36 36 ALA H H 1 7.902 0.013 . . . . . A 36 ALA H . 25083 1 416 . 1 1 36 36 ALA HA H 1 4.152 0.006 . . . . . A 36 ALA HA . 25083 1 417 . 1 1 36 36 ALA HB1 H 1 1.328 0.009 . . . . . A 36 ALA HB1 . 25083 1 418 . 1 1 36 36 ALA HB2 H 1 1.328 0.009 . . . . . A 36 ALA HB2 . 25083 1 419 . 1 1 36 36 ALA HB3 H 1 1.328 0.009 . . . . . A 36 ALA HB3 . 25083 1 420 . 1 1 36 36 ALA C C 13 180.166 0.000 . . . . . A 36 ALA C . 25083 1 421 . 1 1 36 36 ALA CA C 13 55.550 0.057 . . . . . A 36 ALA CA . 25083 1 422 . 1 1 36 36 ALA CB C 13 19.272 0.022 . . . . . A 36 ALA CB . 25083 1 423 . 1 1 36 36 ALA N N 15 119.974 0.038 . . . . . A 36 ALA N . 25083 1 424 . 1 1 37 37 ASP H H 1 7.869 0.006 . . . . . A 37 ASP H . 25083 1 425 . 1 1 37 37 ASP HA H 1 4.318 0.002 . . . . . A 37 ASP HA . 25083 1 426 . 1 1 37 37 ASP HB2 H 1 2.524 0.008 . . . . . A 37 ASP HB2 . 25083 1 427 . 1 1 37 37 ASP HB3 H 1 2.851 0.012 . . . . . A 37 ASP HB3 . 25083 1 428 . 1 1 37 37 ASP C C 13 178.393 0.000 . . . . . A 37 ASP C . 25083 1 429 . 1 1 37 37 ASP CA C 13 58.212 0.017 . . . . . A 37 ASP CA . 25083 1 430 . 1 1 37 37 ASP CB C 13 41.903 0.035 . . . . . A 37 ASP CB . 25083 1 431 . 1 1 37 37 ASP N N 15 120.231 0.013 . . . . . A 37 ASP N . 25083 1 432 . 1 1 38 38 HIS H H 1 7.506 0.008 . . . . . A 38 HIS H . 25083 1 433 . 1 1 38 38 HIS HA H 1 4.207 0.006 . . . . . A 38 HIS HA . 25083 1 434 . 1 1 38 38 HIS HB2 H 1 3.103 0.008 . . . . . A 38 HIS HB2 . 25083 1 435 . 1 1 38 38 HIS HD2 H 1 6.923 0.001 . . . . . A 38 HIS HD2 . 25083 1 436 . 1 1 38 38 HIS C C 13 177.979 0.000 . . . . . A 38 HIS C . 25083 1 437 . 1 1 38 38 HIS CA C 13 60.329 0.050 . . . . . A 38 HIS CA . 25083 1 438 . 1 1 38 38 HIS CB C 13 31.035 0.039 . . . . . A 38 HIS CB . 25083 1 439 . 1 1 38 38 HIS CD2 C 13 120.308 0.000 . . . . . A 38 HIS CD2 . 25083 1 440 . 1 1 38 38 HIS N N 15 118.518 0.051 . . . . . A 38 HIS N . 25083 1 441 . 1 1 39 39 ALA H H 1 8.082 0.008 . . . . . A 39 ALA H . 25083 1 442 . 1 1 39 39 ALA HA H 1 4.135 0.011 . . . . . A 39 ALA HA . 25083 1 443 . 1 1 39 39 ALA HB1 H 1 1.435 0.005 . . . . . A 39 ALA HB1 . 25083 1 444 . 1 1 39 39 ALA HB2 H 1 1.435 0.005 . . . . . A 39 ALA HB2 . 25083 1 445 . 1 1 39 39 ALA HB3 H 1 1.435 0.005 . . . . . A 39 ALA HB3 . 25083 1 446 . 1 1 39 39 ALA C C 13 180.318 0.000 . . . . . A 39 ALA C . 25083 1 447 . 1 1 39 39 ALA CA C 13 55.833 0.009 . . . . . A 39 ALA CA . 25083 1 448 . 1 1 39 39 ALA CB C 13 18.806 0.050 . . . . . A 39 ALA CB . 25083 1 449 . 1 1 39 39 ALA N N 15 122.280 0.018 . . . . . A 39 ALA N . 25083 1 450 . 1 1 40 40 ALA H H 1 7.849 0.008 . . . . . A 40 ALA H . 25083 1 451 . 1 1 40 40 ALA HA H 1 4.141 0.012 . . . . . A 40 ALA HA . 25083 1 452 . 1 1 40 40 ALA HB1 H 1 1.448 0.005 . . . . . A 40 ALA HB1 . 25083 1 453 . 1 1 40 40 ALA HB2 H 1 1.448 0.005 . . . . . A 40 ALA HB2 . 25083 1 454 . 1 1 40 40 ALA HB3 H 1 1.448 0.005 . . . . . A 40 ALA HB3 . 25083 1 455 . 1 1 40 40 ALA C C 13 180.544 0.000 . . . . . A 40 ALA C . 25083 1 456 . 1 1 40 40 ALA CA C 13 55.974 0.044 . . . . . A 40 ALA CA . 25083 1 457 . 1 1 40 40 ALA CB C 13 18.815 0.087 . . . . . A 40 ALA CB . 25083 1 458 . 1 1 40 40 ALA N N 15 121.387 0.018 . . . . . A 40 ALA N . 25083 1 459 . 1 1 41 41 ILE H H 1 7.309 0.011 . . . . . A 41 ILE H . 25083 1 460 . 1 1 41 41 ILE HA H 1 3.415 0.006 . . . . . A 41 ILE HA . 25083 1 461 . 1 1 41 41 ILE HB H 1 1.810 0.011 . . . . . A 41 ILE HB . 25083 1 462 . 1 1 41 41 ILE HG12 H 1 1.527 0.000 . . . . . A 41 ILE HG12 . 25083 1 463 . 1 1 41 41 ILE HG21 H 1 0.736 0.002 . . . . . A 41 ILE HG21 . 25083 1 464 . 1 1 41 41 ILE HG22 H 1 0.736 0.002 . . . . . A 41 ILE HG22 . 25083 1 465 . 1 1 41 41 ILE HG23 H 1 0.736 0.002 . . . . . A 41 ILE HG23 . 25083 1 466 . 1 1 41 41 ILE HD11 H 1 0.588 0.000 . . . . . A 41 ILE HD11 . 25083 1 467 . 1 1 41 41 ILE HD12 H 1 0.588 0.000 . . . . . A 41 ILE HD12 . 25083 1 468 . 1 1 41 41 ILE HD13 H 1 0.588 0.000 . . . . . A 41 ILE HD13 . 25083 1 469 . 1 1 41 41 ILE C C 13 177.473 0.000 . . . . . A 41 ILE C . 25083 1 470 . 1 1 41 41 ILE CA C 13 66.158 0.031 . . . . . A 41 ILE CA . 25083 1 471 . 1 1 41 41 ILE CB C 13 38.713 0.061 . . . . . A 41 ILE CB . 25083 1 472 . 1 1 41 41 ILE CG1 C 13 30.557 0.000 . . . . . A 41 ILE CG1 . 25083 1 473 . 1 1 41 41 ILE CG2 C 13 18.763 0.020 . . . . . A 41 ILE CG2 . 25083 1 474 . 1 1 41 41 ILE CD1 C 13 14.491 0.002 . . . . . A 41 ILE CD1 . 25083 1 475 . 1 1 41 41 ILE N N 15 118.690 0.032 . . . . . A 41 ILE N . 25083 1 476 . 1 1 42 42 GLU H H 1 7.893 0.009 . . . . . A 42 GLU H . 25083 1 477 . 1 1 42 42 GLU HA H 1 4.070 0.008 . . . . . A 42 GLU HA . 25083 1 478 . 1 1 42 42 GLU HB3 H 1 2.000 0.006 . . . . . A 42 GLU HB3 . 25083 1 479 . 1 1 42 42 GLU HG2 H 1 2.155 0.000 . . . . . A 42 GLU HG2 . 25083 1 480 . 1 1 42 42 GLU HG3 H 1 2.304 0.000 . . . . . A 42 GLU HG3 . 25083 1 481 . 1 1 42 42 GLU C C 13 179.305 0.000 . . . . . A 42 GLU C . 25083 1 482 . 1 1 42 42 GLU CA C 13 60.430 0.043 . . . . . A 42 GLU CA . 25083 1 483 . 1 1 42 42 GLU CB C 13 30.336 0.060 . . . . . A 42 GLU CB . 25083 1 484 . 1 1 42 42 GLU CG C 13 37.427 0.000 . . . . . A 42 GLU CG . 25083 1 485 . 1 1 42 42 GLU N N 15 119.589 0.022 . . . . . A 42 GLU N . 25083 1 486 . 1 1 43 43 ALA H H 1 7.971 0.009 . . . . . A 43 ALA H . 25083 1 487 . 1 1 43 43 ALA HA H 1 4.054 0.010 . . . . . A 43 ALA HA . 25083 1 488 . 1 1 43 43 ALA HB1 H 1 1.453 0.004 . . . . . A 43 ALA HB1 . 25083 1 489 . 1 1 43 43 ALA HB2 H 1 1.453 0.004 . . . . . A 43 ALA HB2 . 25083 1 490 . 1 1 43 43 ALA HB3 H 1 1.453 0.004 . . . . . A 43 ALA HB3 . 25083 1 491 . 1 1 43 43 ALA C C 13 180.998 0.000 . . . . . A 43 ALA C . 25083 1 492 . 1 1 43 43 ALA CA C 13 56.148 0.076 . . . . . A 43 ALA CA . 25083 1 493 . 1 1 43 43 ALA CB C 13 18.860 0.038 . . . . . A 43 ALA CB . 25083 1 494 . 1 1 43 43 ALA N N 15 120.504 0.029 . . . . . A 43 ALA N . 25083 1 495 . 1 1 44 44 LEU H H 1 7.620 0.015 . . . . . A 44 LEU H . 25083 1 496 . 1 1 44 44 LEU HA H 1 4.020 0.006 . . . . . A 44 LEU HA . 25083 1 497 . 1 1 44 44 LEU HB2 H 1 1.285 0.005 . . . . . A 44 LEU HB2 . 25083 1 498 . 1 1 44 44 LEU HB3 H 1 2.091 0.010 . . . . . A 44 LEU HB3 . 25083 1 499 . 1 1 44 44 LEU HG H 1 1.844 0.000 . . . . . A 44 LEU HG . 25083 1 500 . 1 1 44 44 LEU HD11 H 1 0.634 0.016 . . . . . A 44 LEU HD11 . 25083 1 501 . 1 1 44 44 LEU HD12 H 1 0.634 0.016 . . . . . A 44 LEU HD12 . 25083 1 502 . 1 1 44 44 LEU HD13 H 1 0.634 0.016 . . . . . A 44 LEU HD13 . 25083 1 503 . 1 1 44 44 LEU HD21 H 1 0.782 0.001 . . . . . A 44 LEU HD21 . 25083 1 504 . 1 1 44 44 LEU HD22 H 1 0.782 0.001 . . . . . A 44 LEU HD22 . 25083 1 505 . 1 1 44 44 LEU HD23 H 1 0.782 0.001 . . . . . A 44 LEU HD23 . 25083 1 506 . 1 1 44 44 LEU C C 13 178.191 0.000 . . . . . A 44 LEU C . 25083 1 507 . 1 1 44 44 LEU CA C 13 59.126 0.089 . . . . . A 44 LEU CA . 25083 1 508 . 1 1 44 44 LEU CB C 13 43.871 0.055 . . . . . A 44 LEU CB . 25083 1 509 . 1 1 44 44 LEU CG C 13 28.130 0.000 . . . . . A 44 LEU CG . 25083 1 510 . 1 1 44 44 LEU CD1 C 13 26.442 0.006 . . . . . A 44 LEU CD1 . 25083 1 511 . 1 1 44 44 LEU CD2 C 13 24.642 0.005 . . . . . A 44 LEU CD2 . 25083 1 512 . 1 1 44 44 LEU N N 15 119.771 0.029 . . . . . A 44 LEU N . 25083 1 513 . 1 1 45 45 ASP H H 1 8.527 0.011 . . . . . A 45 ASP H . 25083 1 514 . 1 1 45 45 ASP HA H 1 4.209 0.007 . . . . . A 45 ASP HA . 25083 1 515 . 1 1 45 45 ASP HB2 H 1 2.543 0.001 . . . . . A 45 ASP HB2 . 25083 1 516 . 1 1 45 45 ASP HB3 H 1 2.754 0.008 . . . . . A 45 ASP HB3 . 25083 1 517 . 1 1 45 45 ASP C C 13 179.069 0.000 . . . . . A 45 ASP C . 25083 1 518 . 1 1 45 45 ASP CA C 13 59.000 0.092 . . . . . A 45 ASP CA . 25083 1 519 . 1 1 45 45 ASP CB C 13 41.836 0.012 . . . . . A 45 ASP CB . 25083 1 520 . 1 1 45 45 ASP N N 15 120.586 0.017 . . . . . A 45 ASP N . 25083 1 521 . 1 1 46 46 ARG H H 1 7.898 0.008 . . . . . A 46 ARG H . 25083 1 522 . 1 1 46 46 ARG HA H 1 3.906 0.008 . . . . . A 46 ARG HA . 25083 1 523 . 1 1 46 46 ARG HB2 H 1 1.837 0.010 . . . . . A 46 ARG HB2 . 25083 1 524 . 1 1 46 46 ARG HG2 H 1 1.597 0.000 . . . . . A 46 ARG HG2 . 25083 1 525 . 1 1 46 46 ARG HG3 H 1 1.650 0.000 . . . . . A 46 ARG HG3 . 25083 1 526 . 1 1 46 46 ARG HD2 H 1 3.131 0.000 . . . . . A 46 ARG HD2 . 25083 1 527 . 1 1 46 46 ARG C C 13 178.066 0.000 . . . . . A 46 ARG C . 25083 1 528 . 1 1 46 46 ARG CA C 13 59.888 0.083 . . . . . A 46 ARG CA . 25083 1 529 . 1 1 46 46 ARG CB C 13 30.735 0.029 . . . . . A 46 ARG CB . 25083 1 530 . 1 1 46 46 ARG CG C 13 28.055 0.000 . . . . . A 46 ARG CG . 25083 1 531 . 1 1 46 46 ARG CD C 13 44.212 0.000 . . . . . A 46 ARG CD . 25083 1 532 . 1 1 46 46 ARG N N 15 118.660 0.064 . . . . . A 46 ARG N . 25083 1 533 . 1 1 47 47 LEU H H 1 7.796 0.006 . . . . . A 47 LEU H . 25083 1 534 . 1 1 47 47 LEU HA H 1 3.957 0.011 . . . . . A 47 LEU HA . 25083 1 535 . 1 1 47 47 LEU HB2 H 1 1.140 0.002 . . . . . A 47 LEU HB2 . 25083 1 536 . 1 1 47 47 LEU HB3 H 1 1.697 0.007 . . . . . A 47 LEU HB3 . 25083 1 537 . 1 1 47 47 LEU HG H 1 1.426 0.010 . . . . . A 47 LEU HG . 25083 1 538 . 1 1 47 47 LEU HD11 H 1 0.614 0.011 . . . . . A 47 LEU HD11 . 25083 1 539 . 1 1 47 47 LEU HD12 H 1 0.614 0.011 . . . . . A 47 LEU HD12 . 25083 1 540 . 1 1 47 47 LEU HD13 H 1 0.614 0.011 . . . . . A 47 LEU HD13 . 25083 1 541 . 1 1 47 47 LEU C C 13 178.421 0.000 . . . . . A 47 LEU C . 25083 1 542 . 1 1 47 47 LEU CA C 13 59.002 0.076 . . . . . A 47 LEU CA . 25083 1 543 . 1 1 47 47 LEU CB C 13 43.626 0.040 . . . . . A 47 LEU CB . 25083 1 544 . 1 1 47 47 LEU CG C 13 28.129 0.046 . . . . . A 47 LEU CG . 25083 1 545 . 1 1 47 47 LEU CD1 C 13 25.443 0.003 . . . . . A 47 LEU CD1 . 25083 1 546 . 1 1 47 47 LEU N N 15 120.472 0.013 . . . . . A 47 LEU N . 25083 1 547 . 1 1 48 48 LEU H H 1 8.200 0.010 . . . . . A 48 LEU H . 25083 1 548 . 1 1 48 48 LEU HA H 1 3.547 0.009 . . . . . A 48 LEU HA . 25083 1 549 . 1 1 48 48 LEU HB2 H 1 1.361 0.006 . . . . . A 48 LEU HB2 . 25083 1 550 . 1 1 48 48 LEU HB3 H 1 1.805 0.011 . . . . . A 48 LEU HB3 . 25083 1 551 . 1 1 48 48 LEU HG H 1 0.724 0.000 . . . . . A 48 LEU HG . 25083 1 552 . 1 1 48 48 LEU HD11 H 1 0.617 0.022 . . . . . A 48 LEU HD11 . 25083 1 553 . 1 1 48 48 LEU HD12 H 1 0.617 0.022 . . . . . A 48 LEU HD12 . 25083 1 554 . 1 1 48 48 LEU HD13 H 1 0.617 0.022 . . . . . A 48 LEU HD13 . 25083 1 555 . 1 1 48 48 LEU HD21 H 1 0.617 0.022 . . . . . A 48 LEU HD21 . 25083 1 556 . 1 1 48 48 LEU HD22 H 1 0.617 0.022 . . . . . A 48 LEU HD22 . 25083 1 557 . 1 1 48 48 LEU HD23 H 1 0.617 0.022 . . . . . A 48 LEU HD23 . 25083 1 558 . 1 1 48 48 LEU C C 13 179.157 0.000 . . . . . A 48 LEU C . 25083 1 559 . 1 1 48 48 LEU CA C 13 60.344 0.098 . . . . . A 48 LEU CA . 25083 1 560 . 1 1 48 48 LEU CB C 13 43.234 0.028 . . . . . A 48 LEU CB . 25083 1 561 . 1 1 48 48 LEU CG C 13 29.259 0.000 . . . . . A 48 LEU CG . 25083 1 562 . 1 1 48 48 LEU CD1 C 13 25.267 0.000 . . . . . A 48 LEU CD1 . 25083 1 563 . 1 1 48 48 LEU CD2 C 13 26.577 0.009 . . . . . A 48 LEU CD2 . 25083 1 564 . 1 1 48 48 LEU N N 15 119.579 0.031 . . . . . A 48 LEU N . 25083 1 565 . 1 1 49 49 LEU H H 1 7.271 0.011 . . . . . A 49 LEU H . 25083 1 566 . 1 1 49 49 LEU HA H 1 3.872 0.011 . . . . . A 49 LEU HA . 25083 1 567 . 1 1 49 49 LEU HB2 H 1 1.439 0.002 . . . . . A 49 LEU HB2 . 25083 1 568 . 1 1 49 49 LEU HB3 H 1 1.770 0.007 . . . . . A 49 LEU HB3 . 25083 1 569 . 1 1 49 49 LEU HG H 1 1.631 0.000 . . . . . A 49 LEU HG . 25083 1 570 . 1 1 49 49 LEU HD11 H 1 0.756 0.009 . . . . . A 49 LEU HD11 . 25083 1 571 . 1 1 49 49 LEU HD12 H 1 0.756 0.009 . . . . . A 49 LEU HD12 . 25083 1 572 . 1 1 49 49 LEU HD13 H 1 0.756 0.009 . . . . . A 49 LEU HD13 . 25083 1 573 . 1 1 49 49 LEU HD21 H 1 0.782 0.000 . . . . . A 49 LEU HD21 . 25083 1 574 . 1 1 49 49 LEU HD22 H 1 0.782 0.000 . . . . . A 49 LEU HD22 . 25083 1 575 . 1 1 49 49 LEU HD23 H 1 0.782 0.000 . . . . . A 49 LEU HD23 . 25083 1 576 . 1 1 49 49 LEU C C 13 180.003 0.000 . . . . . A 49 LEU C . 25083 1 577 . 1 1 49 49 LEU CA C 13 59.000 0.050 . . . . . A 49 LEU CA . 25083 1 578 . 1 1 49 49 LEU CB C 13 42.695 0.035 . . . . . A 49 LEU CB . 25083 1 579 . 1 1 49 49 LEU CG C 13 27.404 0.000 . . . . . A 49 LEU CG . 25083 1 580 . 1 1 49 49 LEU CD1 C 13 24.438 0.044 . . . . . A 49 LEU CD1 . 25083 1 581 . 1 1 49 49 LEU CD2 C 13 25.931 0.000 . . . . . A 49 LEU CD2 . 25083 1 582 . 1 1 49 49 LEU N N 15 117.763 0.049 . . . . . A 49 LEU N . 25083 1 583 . 1 1 50 50 ASP H H 1 8.596 0.011 . . . . . A 50 ASP H . 25083 1 584 . 1 1 50 50 ASP HA H 1 4.267 0.004 . . . . . A 50 ASP HA . 25083 1 585 . 1 1 50 50 ASP HB2 H 1 2.362 0.005 . . . . . A 50 ASP HB2 . 25083 1 586 . 1 1 50 50 ASP HB3 H 1 2.698 0.008 . . . . . A 50 ASP HB3 . 25083 1 587 . 1 1 50 50 ASP C C 13 179.515 0.000 . . . . . A 50 ASP C . 25083 1 588 . 1 1 50 50 ASP CA C 13 59.047 0.074 . . . . . A 50 ASP CA . 25083 1 589 . 1 1 50 50 ASP CB C 13 41.721 0.052 . . . . . A 50 ASP CB . 25083 1 590 . 1 1 50 50 ASP N N 15 120.215 0.019 . . . . . A 50 ASP N . 25083 1 591 . 1 1 51 51 VAL H H 1 9.158 0.008 . . . . . A 51 VAL H . 25083 1 592 . 1 1 51 51 VAL HA H 1 3.785 0.006 . . . . . A 51 VAL HA . 25083 1 593 . 1 1 51 51 VAL HB H 1 1.901 0.007 . . . . . A 51 VAL HB . 25083 1 594 . 1 1 51 51 VAL HG11 H 1 0.589 0.001 . . . . . A 51 VAL HG11 . 25083 1 595 . 1 1 51 51 VAL HG12 H 1 0.589 0.001 . . . . . A 51 VAL HG12 . 25083 1 596 . 1 1 51 51 VAL HG13 H 1 0.589 0.001 . . . . . A 51 VAL HG13 . 25083 1 597 . 1 1 51 51 VAL HG21 H 1 0.807 0.000 . . . . . A 51 VAL HG21 . 25083 1 598 . 1 1 51 51 VAL HG22 H 1 0.807 0.000 . . . . . A 51 VAL HG22 . 25083 1 599 . 1 1 51 51 VAL HG23 H 1 0.807 0.000 . . . . . A 51 VAL HG23 . 25083 1 600 . 1 1 51 51 VAL C C 13 180.637 0.000 . . . . . A 51 VAL C . 25083 1 601 . 1 1 51 51 VAL CA C 13 67.574 0.075 . . . . . A 51 VAL CA . 25083 1 602 . 1 1 51 51 VAL CB C 13 32.084 0.018 . . . . . A 51 VAL CB . 25083 1 603 . 1 1 51 51 VAL CG1 C 13 24.892 0.003 . . . . . A 51 VAL CG1 . 25083 1 604 . 1 1 51 51 VAL CG2 C 13 23.016 0.004 . . . . . A 51 VAL CG2 . 25083 1 605 . 1 1 51 51 VAL N N 15 121.922 0.023 . . . . . A 51 VAL N . 25083 1 606 . 1 1 52 52 ARG H H 1 8.129 0.012 . . . . . A 52 ARG H . 25083 1 607 . 1 1 52 52 ARG HA H 1 3.843 0.008 . . . . . A 52 ARG HA . 25083 1 608 . 1 1 52 52 ARG HB2 H 1 1.895 0.009 . . . . . A 52 ARG HB2 . 25083 1 609 . 1 1 52 52 ARG HG3 H 1 1.608 0.000 . . . . . A 52 ARG HG3 . 25083 1 610 . 1 1 52 52 ARG HD2 H 1 3.163 0.000 . . . . . A 52 ARG HD2 . 25083 1 611 . 1 1 52 52 ARG HD3 H 1 3.087 0.000 . . . . . A 52 ARG HD3 . 25083 1 612 . 1 1 52 52 ARG C C 13 177.476 0.000 . . . . . A 52 ARG C . 25083 1 613 . 1 1 52 52 ARG CA C 13 61.393 0.094 . . . . . A 52 ARG CA . 25083 1 614 . 1 1 52 52 ARG CB C 13 31.010 0.012 . . . . . A 52 ARG CB . 25083 1 615 . 1 1 52 52 ARG CG C 13 28.795 0.000 . . . . . A 52 ARG CG . 25083 1 616 . 1 1 52 52 ARG CD C 13 44.535 0.000 . . . . . A 52 ARG CD . 25083 1 617 . 1 1 52 52 ARG N N 15 123.221 0.028 . . . . . A 52 ARG N . 25083 1 618 . 1 1 53 53 ALA H H 1 7.907 0.012 . . . . . A 53 ALA H . 25083 1 619 . 1 1 53 53 ALA HA H 1 4.283 0.009 . . . . . A 53 ALA HA . 25083 1 620 . 1 1 53 53 ALA HB1 H 1 1.417 0.010 . . . . . A 53 ALA HB1 . 25083 1 621 . 1 1 53 53 ALA HB2 H 1 1.417 0.010 . . . . . A 53 ALA HB2 . 25083 1 622 . 1 1 53 53 ALA HB3 H 1 1.417 0.010 . . . . . A 53 ALA HB3 . 25083 1 623 . 1 1 53 53 ALA C C 13 175.923 0.000 . . . . . A 53 ALA C . 25083 1 624 . 1 1 53 53 ALA CA C 13 53.144 0.089 . . . . . A 53 ALA CA . 25083 1 625 . 1 1 53 53 ALA CB C 13 19.830 0.056 . . . . . A 53 ALA CB . 25083 1 626 . 1 1 53 53 ALA N N 15 117.073 0.070 . . . . . A 53 ALA N . 25083 1 627 . 1 1 54 54 ARG H H 1 7.655 0.011 . . . . . A 54 ARG H . 25083 1 628 . 1 1 54 54 ARG HA H 1 3.708 0.007 . . . . . A 54 ARG HA . 25083 1 629 . 1 1 54 54 ARG HB2 H 1 2.043 0.006 . . . . . A 54 ARG HB2 . 25083 1 630 . 1 1 54 54 ARG HG2 H 1 1.243 0.000 . . . . . A 54 ARG HG2 . 25083 1 631 . 1 1 54 54 ARG HG3 H 1 1.446 0.000 . . . . . A 54 ARG HG3 . 25083 1 632 . 1 1 54 54 ARG HD2 H 1 3.155 0.000 . . . . . A 54 ARG HD2 . 25083 1 633 . 1 1 54 54 ARG HD3 H 1 3.090 0.000 . . . . . A 54 ARG HD3 . 25083 1 634 . 1 1 54 54 ARG C C 13 175.435 0.000 . . . . . A 54 ARG C . 25083 1 635 . 1 1 54 54 ARG CA C 13 59.184 0.058 . . . . . A 54 ARG CA . 25083 1 636 . 1 1 54 54 ARG CB C 13 27.258 0.059 . . . . . A 54 ARG CB . 25083 1 637 . 1 1 54 54 ARG CG C 13 29.522 0.000 . . . . . A 54 ARG CG . 25083 1 638 . 1 1 54 54 ARG CD C 13 44.288 0.000 . . . . . A 54 ARG CD . 25083 1 639 . 1 1 54 54 ARG N N 15 111.340 0.041 . . . . . A 54 ARG N . 25083 1 640 . 1 1 55 55 ARG H H 1 8.518 0.009 . . . . . A 55 ARG H . 25083 1 641 . 1 1 55 55 ARG HA H 1 4.256 0.008 . . . . . A 55 ARG HA . 25083 1 642 . 1 1 55 55 ARG HB2 H 1 1.819 0.005 . . . . . A 55 ARG HB2 . 25083 1 643 . 1 1 55 55 ARG HB3 H 1 1.587 0.002 . . . . . A 55 ARG HB3 . 25083 1 644 . 1 1 55 55 ARG HG3 H 1 1.507 0.000 . . . . . A 55 ARG HG3 . 25083 1 645 . 1 1 55 55 ARG HD2 H 1 3.225 0.000 . . . . . A 55 ARG HD2 . 25083 1 646 . 1 1 55 55 ARG HD3 H 1 3.072 0.000 . . . . . A 55 ARG HD3 . 25083 1 647 . 1 1 55 55 ARG C C 13 176.172 0.000 . . . . . A 55 ARG C . 25083 1 648 . 1 1 55 55 ARG CA C 13 58.714 0.090 . . . . . A 55 ARG CA . 25083 1 649 . 1 1 55 55 ARG CB C 13 32.939 0.027 . . . . . A 55 ARG CB . 25083 1 650 . 1 1 55 55 ARG CG C 13 30.224 0.000 . . . . . A 55 ARG CG . 25083 1 651 . 1 1 55 55 ARG CD C 13 44.249 0.000 . . . . . A 55 ARG CD . 25083 1 652 . 1 1 55 55 ARG N N 15 115.953 0.019 . . . . . A 55 ARG N . 25083 1 653 . 1 1 56 56 VAL H H 1 6.748 0.012 . . . . . A 56 VAL H . 25083 1 654 . 1 1 56 56 VAL HA H 1 4.319 0.008 . . . . . A 56 VAL HA . 25083 1 655 . 1 1 56 56 VAL HB H 1 1.707 0.010 . . . . . A 56 VAL HB . 25083 1 656 . 1 1 56 56 VAL HG11 H 1 0.814 0.002 . . . . . A 56 VAL HG11 . 25083 1 657 . 1 1 56 56 VAL HG12 H 1 0.814 0.002 . . . . . A 56 VAL HG12 . 25083 1 658 . 1 1 56 56 VAL HG13 H 1 0.814 0.002 . . . . . A 56 VAL HG13 . 25083 1 659 . 1 1 56 56 VAL HG21 H 1 0.908 0.001 . . . . . A 56 VAL HG21 . 25083 1 660 . 1 1 56 56 VAL HG22 H 1 0.908 0.001 . . . . . A 56 VAL HG22 . 25083 1 661 . 1 1 56 56 VAL HG23 H 1 0.908 0.001 . . . . . A 56 VAL HG23 . 25083 1 662 . 1 1 56 56 VAL C C 13 174.045 0.000 . . . . . A 56 VAL C . 25083 1 663 . 1 1 56 56 VAL CA C 13 61.699 0.069 . . . . . A 56 VAL CA . 25083 1 664 . 1 1 56 56 VAL CB C 13 37.121 0.051 . . . . . A 56 VAL CB . 25083 1 665 . 1 1 56 56 VAL CG1 C 13 23.174 0.002 . . . . . A 56 VAL CG1 . 25083 1 666 . 1 1 56 56 VAL CG2 C 13 23.253 0.000 . . . . . A 56 VAL CG2 . 25083 1 667 . 1 1 56 56 VAL N N 15 113.839 0.020 . . . . . A 56 VAL N . 25083 1 668 . 1 1 57 57 ASP H H 1 8.890 0.015 . . . . . A 57 ASP H . 25083 1 669 . 1 1 57 57 ASP HA H 1 4.769 0.011 . . . . . A 57 ASP HA . 25083 1 670 . 1 1 57 57 ASP HB2 H 1 2.572 0.004 . . . . . A 57 ASP HB2 . 25083 1 671 . 1 1 57 57 ASP HB3 H 1 2.952 0.011 . . . . . A 57 ASP HB3 . 25083 1 672 . 1 1 57 57 ASP C C 13 173.528 0.000 . . . . . A 57 ASP C . 25083 1 673 . 1 1 57 57 ASP CA C 13 54.398 0.043 . . . . . A 57 ASP CA . 25083 1 674 . 1 1 57 57 ASP CB C 13 43.914 0.035 . . . . . A 57 ASP CB . 25083 1 675 . 1 1 57 57 ASP N N 15 122.909 0.026 . . . . . A 57 ASP N . 25083 1 676 . 1 1 58 58 GLN H H 1 7.453 0.009 . . . . . A 58 GLN H . 25083 1 677 . 1 1 58 58 GLN HA H 1 5.417 0.012 . . . . . A 58 GLN HA . 25083 1 678 . 1 1 58 58 GLN HB2 H 1 2.078 0.003 . . . . . A 58 GLN HB2 . 25083 1 679 . 1 1 58 58 GLN HB3 H 1 1.905 0.010 . . . . . A 58 GLN HB3 . 25083 1 680 . 1 1 58 58 GLN HG3 H 1 2.150 0.000 . . . . . A 58 GLN HG3 . 25083 1 681 . 1 1 58 58 GLN HE21 H 1 6.572 0.003 . . . . . A 58 GLN HE21 . 25083 1 682 . 1 1 58 58 GLN HE22 H 1 7.277 0.003 . . . . . A 58 GLN HE22 . 25083 1 683 . 1 1 58 58 GLN C C 13 174.095 0.000 . . . . . A 58 GLN C . 25083 1 684 . 1 1 58 58 GLN CA C 13 55.381 0.107 . . . . . A 58 GLN CA . 25083 1 685 . 1 1 58 58 GLN CB C 13 31.919 0.050 . . . . . A 58 GLN CB . 25083 1 686 . 1 1 58 58 GLN CG C 13 33.289 0.229 . . . . . A 58 GLN CG . 25083 1 687 . 1 1 58 58 GLN CD C 13 180.331 0.000 . . . . . A 58 GLN CD . 25083 1 688 . 1 1 58 58 GLN N N 15 115.611 0.051 . . . . . A 58 GLN N . 25083 1 689 . 1 1 58 58 GLN NE2 N 15 110.511 0.054 . . . . . A 58 GLN NE2 . 25083 1 690 . 1 1 59 59 PHE H H 1 8.574 0.010 . . . . . A 59 PHE H . 25083 1 691 . 1 1 59 59 PHE HA H 1 4.806 0.013 . . . . . A 59 PHE HA . 25083 1 692 . 1 1 59 59 PHE HB2 H 1 2.870 0.004 . . . . . A 59 PHE HB2 . 25083 1 693 . 1 1 59 59 PHE HB3 H 1 3.091 0.003 . . . . . A 59 PHE HB3 . 25083 1 694 . 1 1 59 59 PHE HD1 H 1 6.570 0.002 . . . . . A 59 PHE HD1 . 25083 1 695 . 1 1 59 59 PHE HD2 H 1 6.570 0.002 . . . . . A 59 PHE HD2 . 25083 1 696 . 1 1 59 59 PHE HE1 H 1 6.911 0.002 . . . . . A 59 PHE HE1 . 25083 1 697 . 1 1 59 59 PHE HE2 H 1 6.911 0.002 . . . . . A 59 PHE HE2 . 25083 1 698 . 1 1 59 59 PHE C C 13 171.744 0.000 . . . . . A 59 PHE C . 25083 1 699 . 1 1 59 59 PHE CA C 13 57.903 0.071 . . . . . A 59 PHE CA . 25083 1 700 . 1 1 59 59 PHE CB C 13 41.904 0.086 . . . . . A 59 PHE CB . 25083 1 701 . 1 1 59 59 PHE CD1 C 13 133.480 0.000 . . . . . A 59 PHE CD1 . 25083 1 702 . 1 1 59 59 PHE CD2 C 13 133.480 0.000 . . . . . A 59 PHE CD2 . 25083 1 703 . 1 1 59 59 PHE CE1 C 13 132.164 0.000 . . . . . A 59 PHE CE1 . 25083 1 704 . 1 1 59 59 PHE CE2 C 13 132.164 0.000 . . . . . A 59 PHE CE2 . 25083 1 705 . 1 1 59 59 PHE N N 15 116.414 0.041 . . . . . A 59 PHE N . 25083 1 706 . 1 1 60 60 GLN H H 1 8.471 0.009 . . . . . A 60 GLN H . 25083 1 707 . 1 1 60 60 GLN HA H 1 4.737 0.012 . . . . . A 60 GLN HA . 25083 1 708 . 1 1 60 60 GLN HB2 H 1 1.606 0.007 . . . . . A 60 GLN HB2 . 25083 1 709 . 1 1 60 60 GLN HB3 H 1 2.011 0.003 . . . . . A 60 GLN HB3 . 25083 1 710 . 1 1 60 60 GLN HG3 H 1 2.140 0.000 . . . . . A 60 GLN HG3 . 25083 1 711 . 1 1 60 60 GLN HE21 H 1 6.562 0.002 . . . . . A 60 GLN HE21 . 25083 1 712 . 1 1 60 60 GLN HE22 H 1 7.551 0.004 . . . . . A 60 GLN HE22 . 25083 1 713 . 1 1 60 60 GLN C C 13 176.335 0.000 . . . . . A 60 GLN C . 25083 1 714 . 1 1 60 60 GLN CA C 13 55.560 0.026 . . . . . A 60 GLN CA . 25083 1 715 . 1 1 60 60 GLN CB C 13 33.087 0.013 . . . . . A 60 GLN CB . 25083 1 716 . 1 1 60 60 GLN CG C 13 34.611 0.074 . . . . . A 60 GLN CG . 25083 1 717 . 1 1 60 60 GLN CD C 13 180.400 0.000 . . . . . A 60 GLN CD . 25083 1 718 . 1 1 60 60 GLN N N 15 118.542 0.018 . . . . . A 60 GLN N . 25083 1 719 . 1 1 60 60 GLN NE2 N 15 112.299 0.042 . . . . . A 60 GLN NE2 . 25083 1 720 . 1 1 61 61 ILE H H 1 9.216 0.017 . . . . . A 61 ILE H . 25083 1 721 . 1 1 61 61 ILE HA H 1 4.004 0.018 . . . . . A 61 ILE HA . 25083 1 722 . 1 1 61 61 ILE HB H 1 1.869 0.011 . . . . . A 61 ILE HB . 25083 1 723 . 1 1 61 61 ILE HG12 H 1 1.532 0.000 . . . . . A 61 ILE HG12 . 25083 1 724 . 1 1 61 61 ILE HG13 H 1 1.209 0.000 . . . . . A 61 ILE HG13 . 25083 1 725 . 1 1 61 61 ILE HG21 H 1 0.967 0.009 . . . . . A 61 ILE HG21 . 25083 1 726 . 1 1 61 61 ILE HG22 H 1 0.967 0.009 . . . . . A 61 ILE HG22 . 25083 1 727 . 1 1 61 61 ILE HG23 H 1 0.967 0.009 . . . . . A 61 ILE HG23 . 25083 1 728 . 1 1 61 61 ILE HD11 H 1 0.814 0.002 . . . . . A 61 ILE HD11 . 25083 1 729 . 1 1 61 61 ILE HD12 H 1 0.814 0.002 . . . . . A 61 ILE HD12 . 25083 1 730 . 1 1 61 61 ILE HD13 H 1 0.814 0.002 . . . . . A 61 ILE HD13 . 25083 1 731 . 1 1 61 61 ILE C C 13 175.471 0.000 . . . . . A 61 ILE C . 25083 1 732 . 1 1 61 61 ILE CA C 13 64.857 0.100 . . . . . A 61 ILE CA . 25083 1 733 . 1 1 61 61 ILE CB C 13 39.756 0.071 . . . . . A 61 ILE CB . 25083 1 734 . 1 1 61 61 ILE CG1 C 13 28.111 0.000 . . . . . A 61 ILE CG1 . 25083 1 735 . 1 1 61 61 ILE CG2 C 13 19.444 0.023 . . . . . A 61 ILE CG2 . 25083 1 736 . 1 1 61 61 ILE CD1 C 13 14.726 0.004 . . . . . A 61 ILE CD1 . 25083 1 737 . 1 1 61 61 ILE N N 15 121.603 0.063 . . . . . A 61 ILE N . 25083 1 738 . 1 1 62 62 ASN H H 1 7.575 0.018 . . . . . A 62 ASN H . 25083 1 739 . 1 1 62 62 ASN HA H 1 4.493 0.006 . . . . . A 62 ASN HA . 25083 1 740 . 1 1 62 62 ASN HB2 H 1 2.864 0.000 . . . . . A 62 ASN HB2 . 25083 1 741 . 1 1 62 62 ASN HB3 H 1 2.896 0.014 . . . . . A 62 ASN HB3 . 25083 1 742 . 1 1 62 62 ASN HD21 H 1 6.779 0.004 . . . . . A 62 ASN HD21 . 25083 1 743 . 1 1 62 62 ASN HD22 H 1 7.599 0.003 . . . . . A 62 ASN HD22 . 25083 1 744 . 1 1 62 62 ASN C C 13 175.266 0.000 . . . . . A 62 ASN C . 25083 1 745 . 1 1 62 62 ASN CA C 13 54.182 0.094 . . . . . A 62 ASN CA . 25083 1 746 . 1 1 62 62 ASN CB C 13 40.534 0.068 . . . . . A 62 ASN CB . 25083 1 747 . 1 1 62 62 ASN CG C 13 176.394 0.000 . . . . . A 62 ASN CG . 25083 1 748 . 1 1 62 62 ASN N N 15 114.061 0.158 . . . . . A 62 ASN N . 25083 1 749 . 1 1 62 62 ASN ND2 N 15 113.752 0.066 . . . . . A 62 ASN ND2 . 25083 1 750 . 1 1 63 63 ALA H H 1 8.470 0.013 . . . . . A 63 ALA H . 25083 1 751 . 1 1 63 63 ALA HA H 1 3.987 0.008 . . . . . A 63 ALA HA . 25083 1 752 . 1 1 63 63 ALA HB1 H 1 1.342 0.009 . . . . . A 63 ALA HB1 . 25083 1 753 . 1 1 63 63 ALA HB2 H 1 1.342 0.009 . . . . . A 63 ALA HB2 . 25083 1 754 . 1 1 63 63 ALA HB3 H 1 1.342 0.009 . . . . . A 63 ALA HB3 . 25083 1 755 . 1 1 63 63 ALA C C 13 177.870 0.000 . . . . . A 63 ALA C . 25083 1 756 . 1 1 63 63 ALA CA C 13 55.559 0.060 . . . . . A 63 ALA CA . 25083 1 757 . 1 1 63 63 ALA CB C 13 19.540 0.002 . . . . . A 63 ALA CB . 25083 1 758 . 1 1 63 63 ALA N N 15 120.336 0.035 . . . . . A 63 ALA N . 25083 1 759 . 1 1 64 64 SER H H 1 8.023 0.008 . . . . . A 64 SER H . 25083 1 760 . 1 1 64 64 SER HA H 1 4.477 0.011 . . . . . A 64 SER HA . 25083 1 761 . 1 1 64 64 SER HB3 H 1 3.816 0.010 . . . . . A 64 SER HB3 . 25083 1 762 . 1 1 64 64 SER C C 13 173.312 0.000 . . . . . A 64 SER C . 25083 1 763 . 1 1 64 64 SER CA C 13 58.932 0.095 . . . . . A 64 SER CA . 25083 1 764 . 1 1 64 64 SER CB C 13 64.893 0.037 . . . . . A 64 SER CB . 25083 1 765 . 1 1 64 64 SER N N 15 111.179 0.016 . . . . . A 64 SER N . 25083 1 766 . 1 1 65 65 ALA H H 1 7.625 0.012 . . . . . A 65 ALA H . 25083 1 767 . 1 1 65 65 ALA HA H 1 4.382 0.010 . . . . . A 65 ALA HA . 25083 1 768 . 1 1 65 65 ALA HB1 H 1 1.464 0.009 . . . . . A 65 ALA HB1 . 25083 1 769 . 1 1 65 65 ALA HB2 H 1 1.464 0.009 . . . . . A 65 ALA HB2 . 25083 1 770 . 1 1 65 65 ALA HB3 H 1 1.464 0.009 . . . . . A 65 ALA HB3 . 25083 1 771 . 1 1 65 65 ALA C C 13 176.396 0.000 . . . . . A 65 ALA C . 25083 1 772 . 1 1 65 65 ALA CA C 13 52.283 0.076 . . . . . A 65 ALA CA . 25083 1 773 . 1 1 65 65 ALA CB C 13 22.333 0.107 . . . . . A 65 ALA CB . 25083 1 774 . 1 1 65 65 ALA N N 15 125.799 0.015 . . . . . A 65 ALA N . 25083 1 775 . 1 1 66 66 ALA H H 1 7.998 0.012 . . . . . A 66 ALA H . 25083 1 776 . 1 1 66 66 ALA HA H 1 4.089 0.014 . . . . . A 66 ALA HA . 25083 1 777 . 1 1 66 66 ALA HB1 H 1 1.038 0.009 . . . . . A 66 ALA HB1 . 25083 1 778 . 1 1 66 66 ALA HB2 H 1 1.038 0.009 . . . . . A 66 ALA HB2 . 25083 1 779 . 1 1 66 66 ALA HB3 H 1 1.038 0.009 . . . . . A 66 ALA HB3 . 25083 1 780 . 1 1 66 66 ALA C C 13 176.740 0.000 . . . . . A 66 ALA C . 25083 1 781 . 1 1 66 66 ALA CA C 13 53.029 0.099 . . . . . A 66 ALA CA . 25083 1 782 . 1 1 66 66 ALA CB C 13 20.248 0.072 . . . . . A 66 ALA CB . 25083 1 783 . 1 1 66 66 ALA N N 15 120.932 0.044 . . . . . A 66 ALA N . 25083 1 784 . 1 1 67 67 GLN H H 1 8.012 0.008 . . . . . A 67 GLN H . 25083 1 785 . 1 1 67 67 GLN HA H 1 4.063 0.010 . . . . . A 67 GLN HA . 25083 1 786 . 1 1 67 67 GLN HB2 H 1 1.629 0.002 . . . . . A 67 GLN HB2 . 25083 1 787 . 1 1 67 67 GLN HB3 H 1 1.786 0.008 . . . . . A 67 GLN HB3 . 25083 1 788 . 1 1 67 67 GLN HG3 H 1 1.959 0.000 . . . . . A 67 GLN HG3 . 25083 1 789 . 1 1 67 67 GLN HE21 H 1 6.530 0.001 . . . . . A 67 GLN HE21 . 25083 1 790 . 1 1 67 67 GLN HE22 H 1 7.129 0.007 . . . . . A 67 GLN HE22 . 25083 1 791 . 1 1 67 67 GLN C C 13 173.521 0.000 . . . . . A 67 GLN C . 25083 1 792 . 1 1 67 67 GLN CA C 13 56.521 0.059 . . . . . A 67 GLN CA . 25083 1 793 . 1 1 67 67 GLN CB C 13 30.895 0.044 . . . . . A 67 GLN CB . 25083 1 794 . 1 1 67 67 GLN CG C 13 34.826 0.052 . . . . . A 67 GLN CG . 25083 1 795 . 1 1 67 67 GLN CD C 13 179.215 0.000 . . . . . A 67 GLN CD . 25083 1 796 . 1 1 67 67 GLN N N 15 120.242 0.023 . . . . . A 67 GLN N . 25083 1 797 . 1 1 67 67 GLN NE2 N 15 110.785 0.068 . . . . . A 67 GLN NE2 . 25083 1 798 . 1 1 68 68 ILE H H 1 8.449 0.009 . . . . . A 68 ILE H . 25083 1 799 . 1 1 68 68 ILE HA H 1 4.238 0.012 . . . . . A 68 ILE HA . 25083 1 800 . 1 1 68 68 ILE HB H 1 0.068 0.010 . . . . . A 68 ILE HB . 25083 1 801 . 1 1 68 68 ILE HG12 H 1 0.748 0.007 . . . . . A 68 ILE HG12 . 25083 1 802 . 1 1 68 68 ILE HG13 H 1 0.556 0.005 . . . . . A 68 ILE HG13 . 25083 1 803 . 1 1 68 68 ILE HG21 H 1 0.200 0.011 . . . . . A 68 ILE HG21 . 25083 1 804 . 1 1 68 68 ILE HG22 H 1 0.200 0.011 . . . . . A 68 ILE HG22 . 25083 1 805 . 1 1 68 68 ILE HG23 H 1 0.200 0.011 . . . . . A 68 ILE HG23 . 25083 1 806 . 1 1 68 68 ILE HD11 H 1 0.122 0.008 . . . . . A 68 ILE HD11 . 25083 1 807 . 1 1 68 68 ILE HD12 H 1 0.122 0.008 . . . . . A 68 ILE HD12 . 25083 1 808 . 1 1 68 68 ILE HD13 H 1 0.122 0.008 . . . . . A 68 ILE HD13 . 25083 1 809 . 1 1 68 68 ILE C C 13 174.480 0.000 . . . . . A 68 ILE C . 25083 1 810 . 1 1 68 68 ILE CA C 13 60.202 0.017 . . . . . A 68 ILE CA . 25083 1 811 . 1 1 68 68 ILE CB C 13 37.593 0.005 . . . . . A 68 ILE CB . 25083 1 812 . 1 1 68 68 ILE CG1 C 13 29.685 0.014 . . . . . A 68 ILE CG1 . 25083 1 813 . 1 1 68 68 ILE CG2 C 13 19.098 0.074 . . . . . A 68 ILE CG2 . 25083 1 814 . 1 1 68 68 ILE CD1 C 13 13.581 0.026 . . . . . A 68 ILE CD1 . 25083 1 815 . 1 1 68 68 ILE N N 15 127.033 0.035 . . . . . A 68 ILE N . 25083 1 816 . 1 1 69 69 ILE H H 1 8.420 0.008 . . . . . A 69 ILE H . 25083 1 817 . 1 1 69 69 ILE HA H 1 4.040 0.007 . . . . . A 69 ILE HA . 25083 1 818 . 1 1 69 69 ILE HB H 1 1.232 0.011 . . . . . A 69 ILE HB . 25083 1 819 . 1 1 69 69 ILE HG21 H 1 0.731 0.001 . . . . . A 69 ILE HG21 . 25083 1 820 . 1 1 69 69 ILE HG22 H 1 0.731 0.001 . . . . . A 69 ILE HG22 . 25083 1 821 . 1 1 69 69 ILE HG23 H 1 0.731 0.001 . . . . . A 69 ILE HG23 . 25083 1 822 . 1 1 69 69 ILE HD11 H 1 0.341 0.010 . . . . . A 69 ILE HD11 . 25083 1 823 . 1 1 69 69 ILE HD12 H 1 0.341 0.010 . . . . . A 69 ILE HD12 . 25083 1 824 . 1 1 69 69 ILE HD13 H 1 0.341 0.010 . . . . . A 69 ILE HD13 . 25083 1 825 . 1 1 69 69 ILE C C 13 174.319 0.000 . . . . . A 69 ILE C . 25083 1 826 . 1 1 69 69 ILE CA C 13 60.562 0.056 . . . . . A 69 ILE CA . 25083 1 827 . 1 1 69 69 ILE CB C 13 39.195 0.077 . . . . . A 69 ILE CB . 25083 1 828 . 1 1 69 69 ILE CG1 C 13 28.600 0.000 . . . . . A 69 ILE CG1 . 25083 1 829 . 1 1 69 69 ILE CG2 C 13 19.000 0.040 . . . . . A 69 ILE CG2 . 25083 1 830 . 1 1 69 69 ILE CD1 C 13 13.344 0.082 . . . . . A 69 ILE CD1 . 25083 1 831 . 1 1 69 69 ILE N N 15 127.650 0.025 . . . . . A 69 ILE N . 25083 1 832 . 1 1 70 70 VAL H H 1 8.488 0.008 . . . . . A 70 VAL H . 25083 1 833 . 1 1 70 70 VAL HA H 1 4.927 0.014 . . . . . A 70 VAL HA . 25083 1 834 . 1 1 70 70 VAL HB H 1 2.045 0.009 . . . . . A 70 VAL HB . 25083 1 835 . 1 1 70 70 VAL HG11 H 1 0.927 0.001 . . . . . A 70 VAL HG11 . 25083 1 836 . 1 1 70 70 VAL HG12 H 1 0.927 0.001 . . . . . A 70 VAL HG12 . 25083 1 837 . 1 1 70 70 VAL HG13 H 1 0.927 0.001 . . . . . A 70 VAL HG13 . 25083 1 838 . 1 1 70 70 VAL HG21 H 1 0.726 0.000 . . . . . A 70 VAL HG21 . 25083 1 839 . 1 1 70 70 VAL HG22 H 1 0.726 0.000 . . . . . A 70 VAL HG22 . 25083 1 840 . 1 1 70 70 VAL HG23 H 1 0.726 0.000 . . . . . A 70 VAL HG23 . 25083 1 841 . 1 1 70 70 VAL C C 13 179.142 0.000 . . . . . A 70 VAL C . 25083 1 842 . 1 1 70 70 VAL CA C 13 62.143 0.042 . . . . . A 70 VAL CA . 25083 1 843 . 1 1 70 70 VAL CB C 13 32.400 0.025 . . . . . A 70 VAL CB . 25083 1 844 . 1 1 70 70 VAL CG1 C 13 23.582 0.004 . . . . . A 70 VAL CG1 . 25083 1 845 . 1 1 70 70 VAL CG2 C 13 22.917 0.011 . . . . . A 70 VAL CG2 . 25083 1 846 . 1 1 70 70 VAL N N 15 126.516 0.043 . . . . . A 70 VAL N . 25083 1 847 . 1 1 71 71 THR H H 1 9.037 0.010 . . . . . A 71 THR H . 25083 1 848 . 1 1 71 71 THR HA H 1 4.179 0.011 . . . . . A 71 THR HA . 25083 1 849 . 1 1 71 71 THR HB H 1 4.327 0.009 . . . . . A 71 THR HB . 25083 1 850 . 1 1 71 71 THR HG21 H 1 1.212 0.010 . . . . . A 71 THR HG21 . 25083 1 851 . 1 1 71 71 THR HG22 H 1 1.212 0.010 . . . . . A 71 THR HG22 . 25083 1 852 . 1 1 71 71 THR HG23 H 1 1.212 0.010 . . . . . A 71 THR HG23 . 25083 1 853 . 1 1 71 71 THR C C 13 173.984 0.000 . . . . . A 71 THR C . 25083 1 854 . 1 1 71 71 THR CA C 13 63.991 0.097 . . . . . A 71 THR CA . 25083 1 855 . 1 1 71 71 THR CB C 13 70.379 0.042 . . . . . A 71 THR CB . 25083 1 856 . 1 1 71 71 THR CG2 C 13 23.501 0.020 . . . . . A 71 THR CG2 . 25083 1 857 . 1 1 71 71 THR N N 15 118.368 0.014 . . . . . A 71 THR N . 25083 1 858 . 1 1 72 72 ASP H H 1 7.881 0.013 . . . . . A 72 ASP H . 25083 1 859 . 1 1 72 72 ASP HA H 1 4.418 0.011 . . . . . A 72 ASP HA . 25083 1 860 . 1 1 72 72 ASP HB2 H 1 2.588 0.000 . . . . . A 72 ASP HB2 . 25083 1 861 . 1 1 72 72 ASP HB3 H 1 2.798 0.010 . . . . . A 72 ASP HB3 . 25083 1 862 . 1 1 72 72 ASP C C 13 180.432 0.000 . . . . . A 72 ASP C . 25083 1 863 . 1 1 72 72 ASP CA C 13 55.638 0.021 . . . . . A 72 ASP CA . 25083 1 864 . 1 1 72 72 ASP CB C 13 42.768 0.000 . . . . . A 72 ASP CB . 25083 1 865 . 1 1 72 72 ASP N N 15 127.938 0.024 . . . . . A 72 ASP N . 25083 1 stop_ save_