data_6002 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6002 _Entry.Title ; Structure of the C-terminal domain of p63 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-11-11 _Entry.Accession_date 2003-11-11 _Entry.Last_release_date 2007-03-22 _Entry.Original_release_date 2007-03-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Bruno Cadot . . . 6002 2 Eleonora Candi . . . 6002 3 Daniel Cicero . O. . 6002 4 Alesssandro Desideri . . . 6002 5 Sonia Mele . . . 6002 6 Gerry Melino . . . 6002 7 Maurizio Paci . . . 6002 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6002 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 337 6002 '15N chemical shifts' 81 6002 '1H chemical shifts' 507 6002 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 . . 2007-03-22 2003-11-11 original author . 6002 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1RG6 'BMRB Entry Tracking System' 6002 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6002 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16679535 _Citation.Full_citation . _Citation.Title ; NMR structure of the p63 SAM domain and dynamical properties of G534V and T537P pathological mutants, identified in the AEC syndrome ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Biochem. Biophys.' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 3 _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 475 _Citation.Page_last 489 _Citation.Year 2006 _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 Daniel Cicero . O. . 6002 1 2 M. Falconi . . . 6002 1 3 Eleonora Candi . . . 6002 1 4 Sonia Mele . . . 6002 1 5 Bruno Cadot . . . 6002 1 6 A. 'Di Venere' . . . 6002 1 7 S. Rufini . . . 6002 1 8 Gerry Melino . . . 6002 1 9 Alessandro Desideri . . . 6002 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR spectroscopy' 6002 1 p53 6002 1 'SAM domain' 6002 1 'tumor suppressor' 6002 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_p63 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_p63 _Assembly.Entry_ID 6002 _Assembly.ID 1 _Assembly.Name 'p63 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6002 1 stop_ 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 'p63 monomer' 1 $p63 . . . native . . . . . 6002 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID p63 abbreviation 6002 1 'p63 monomer' system 6002 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_p63 _Entity.Sf_category entity _Entity.Sf_framecode p63 _Entity.Entry_ID 6002 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name polymer _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PPPYPTDCSIVSFLARLGCS SCLDYFTTQGLTTIYQIEHY SMDDLASLKIPEQFRHAIWK GILDHRQLHEFAAAS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8379 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1RG6 . "Solution Structure Of The C-Terminal Domain Of P63" . . . . . 100.00 75 100.00 100.00 6.50e-48 . . . . 6002 1 2 no PDB 2Y9U . "Structural Basis Of P63a Sam Domain Mutants Involved In Aec Syndrome" . . . . . 90.67 69 97.06 98.53 3.99e-41 . . . . 6002 1 3 no GB ELW50906 . "Tumor protein 63 [Tupaia chinensis]" . . . . . 97.33 711 97.26 100.00 9.26e-43 . . . . 6002 1 4 no REF XP_006156783 . "PREDICTED: tumor protein 63 isoform X1 [Tupaia chinensis]" . . . . . 97.33 586 97.26 100.00 1.92e-43 . . . . 6002 1 5 no REF XP_006156784 . "PREDICTED: tumor protein 63 isoform X2 [Tupaia chinensis]" . . . . . 97.33 582 97.26 100.00 1.90e-43 . . . . 6002 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID p63 abbreviation 6002 1 p63alpha variant 6002 1 polymer common 6002 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 6002 1 2 . PRO . 6002 1 3 . PRO . 6002 1 4 . TYR . 6002 1 5 . PRO . 6002 1 6 . THR . 6002 1 7 . ASP . 6002 1 8 . CYS . 6002 1 9 . SER . 6002 1 10 . ILE . 6002 1 11 . VAL . 6002 1 12 . SER . 6002 1 13 . PHE . 6002 1 14 . LEU . 6002 1 15 . ALA . 6002 1 16 . ARG . 6002 1 17 . LEU . 6002 1 18 . GLY . 6002 1 19 . CYS . 6002 1 20 . SER . 6002 1 21 . SER . 6002 1 22 . CYS . 6002 1 23 . LEU . 6002 1 24 . ASP . 6002 1 25 . TYR . 6002 1 26 . PHE . 6002 1 27 . THR . 6002 1 28 . THR . 6002 1 29 . GLN . 6002 1 30 . GLY . 6002 1 31 . LEU . 6002 1 32 . THR . 6002 1 33 . THR . 6002 1 34 . ILE . 6002 1 35 . TYR . 6002 1 36 . GLN . 6002 1 37 . ILE . 6002 1 38 . GLU . 6002 1 39 . HIS . 6002 1 40 . TYR . 6002 1 41 . SER . 6002 1 42 . MET . 6002 1 43 . ASP . 6002 1 44 . ASP . 6002 1 45 . LEU . 6002 1 46 . ALA . 6002 1 47 . SER . 6002 1 48 . LEU . 6002 1 49 . LYS . 6002 1 50 . ILE . 6002 1 51 . PRO . 6002 1 52 . GLU . 6002 1 53 . GLN . 6002 1 54 . PHE . 6002 1 55 . ARG . 6002 1 56 . HIS . 6002 1 57 . ALA . 6002 1 58 . ILE . 6002 1 59 . TRP . 6002 1 60 . LYS . 6002 1 61 . GLY . 6002 1 62 . ILE . 6002 1 63 . LEU . 6002 1 64 . ASP . 6002 1 65 . HIS . 6002 1 66 . ARG . 6002 1 67 . GLN . 6002 1 68 . LEU . 6002 1 69 . HIS . 6002 1 70 . GLU . 6002 1 71 . PHE . 6002 1 72 . ALA . 6002 1 73 . ALA . 6002 1 74 . ALA . 6002 1 75 . SER . 6002 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PRO 1 1 6002 1 . PRO 2 2 6002 1 . PRO 3 3 6002 1 . TYR 4 4 6002 1 . PRO 5 5 6002 1 . THR 6 6 6002 1 . ASP 7 7 6002 1 . CYS 8 8 6002 1 . SER 9 9 6002 1 . ILE 10 10 6002 1 . VAL 11 11 6002 1 . SER 12 12 6002 1 . PHE 13 13 6002 1 . LEU 14 14 6002 1 . ALA 15 15 6002 1 . ARG 16 16 6002 1 . LEU 17 17 6002 1 . GLY 18 18 6002 1 . CYS 19 19 6002 1 . SER 20 20 6002 1 . SER 21 21 6002 1 . CYS 22 22 6002 1 . LEU 23 23 6002 1 . ASP 24 24 6002 1 . TYR 25 25 6002 1 . PHE 26 26 6002 1 . THR 27 27 6002 1 . THR 28 28 6002 1 . GLN 29 29 6002 1 . GLY 30 30 6002 1 . LEU 31 31 6002 1 . THR 32 32 6002 1 . THR 33 33 6002 1 . ILE 34 34 6002 1 . TYR 35 35 6002 1 . GLN 36 36 6002 1 . ILE 37 37 6002 1 . GLU 38 38 6002 1 . HIS 39 39 6002 1 . TYR 40 40 6002 1 . SER 41 41 6002 1 . MET 42 42 6002 1 . ASP 43 43 6002 1 . ASP 44 44 6002 1 . LEU 45 45 6002 1 . ALA 46 46 6002 1 . SER 47 47 6002 1 . LEU 48 48 6002 1 . LYS 49 49 6002 1 . ILE 50 50 6002 1 . PRO 51 51 6002 1 . GLU 52 52 6002 1 . GLN 53 53 6002 1 . PHE 54 54 6002 1 . ARG 55 55 6002 1 . HIS 56 56 6002 1 . ALA 57 57 6002 1 . ILE 58 58 6002 1 . TRP 59 59 6002 1 . LYS 60 60 6002 1 . GLY 61 61 6002 1 . ILE 62 62 6002 1 . LEU 63 63 6002 1 . ASP 64 64 6002 1 . HIS 65 65 6002 1 . ARG 66 66 6002 1 . GLN 67 67 6002 1 . LEU 68 68 6002 1 . HIS 69 69 6002 1 . GLU 70 70 6002 1 . PHE 71 71 6002 1 . ALA 72 72 6002 1 . ALA 73 73 6002 1 . ALA 74 74 6002 1 . SER 75 75 6002 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 6002 _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 $p63 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . p63 . . . . 6002 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 6002 _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 $p63 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . plasmid . . pGEXsx2 . . . . . . 6002 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6002 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 polymer [U-15N] . . 1 $p63 . . 0.75 . . mM . . . . 6002 1 2 'sodium posphate' . . . . . . . 25 . . mM . . . . 6002 1 3 'sodium chloride' . . . . . . . 150 . . mM . . . . 6002 1 4 AEBSF . . . . . . . 1 . . mM . . . . 6002 1 5 DTT . . . . . . . 3 . . mM . . . . 6002 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6002 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 polymer '[U-13C; U-15N]' . . 1 $p63 . . 0.25 . . mM . . . . 6002 2 2 'sodium posphate' . . . . . . . 25 . . mM . . . . 6002 2 3 'sodium chloride' . . . . . . . 150 . . mM . . . . 6002 2 4 AEBSF . . . . . . . 1 . . mM . . . . 6002 2 5 DTT . . . . . . . 3 . . mM . . . . 6002 2 stop_ save_ ####################### # Sample conditions # ####################### save_Exp-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Exp-cond_1 _Sample_condition_list.Entry_ID 6002 _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 6.0 0.2 pH 6002 1 temperature 298 1 K 6002 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 6002 _Software.ID 1 _Software.Name NMRView _Software.Version 5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak-picking analysis of processed data' 6002 1 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 6002 _Software.ID 2 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'graphic processing' 6002 2 stop_ save_ save_X-plor _Software.Sf_category software _Software.Sf_framecode X-plor _Software.Entry_ID 6002 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.8 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure calculation' 6002 3 stop_ save_ save_Procheck_NMR _Software.Sf_category software _Software.Sf_framecode Procheck_NMR _Software.Entry_ID 6002 _Software.ID 4 _Software.Name 'Procheck NMR' _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure validation' 6002 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6002 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6002 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6002 _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 NMR_spectrometer_1 Bruker Avance . 700 . . . 6002 1 2 NMR_spectrometer_2 Bruker Avance . 400 . . . 6002 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 6002 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 2 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 3 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 4 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 5 '3D HNCA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 6 '3D HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 7 '3D CBCA(co)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 8 '3D CBCANH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 9 '3D HBHA(co)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 10 '3D HACACO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 11 '2D HACA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 12 '3D hCCH TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 13 '3D HcCH TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 14 '3D HcCH COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 15 '3D hCCH COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 16 '3D C13,N15 edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 17 '2D 1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6002 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D CBCA(co)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D CBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HBHA(co)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D HACACO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '2D HACA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D hCCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D HcCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '3D HcCH COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '3D hCCH COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_16 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name '3D C13,N15 edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_17 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_17 _NMR_spec_expt.Entry_ID 6002 _NMR_spec_expt.ID 17 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6002 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6002 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6002 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6002 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts _Assigned_chem_shift_list.Entry_ID 6002 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Exp-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6002 1 . . 2 $sample_2 . 6002 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 3 3 PRO CA C 13 62.910 0.05 . 1 . . . . . . . . 6002 1 2 . 1 1 3 3 PRO HA H 1 4.489 0.02 . 1 . . . . . . . . 6002 1 3 . 1 1 3 3 PRO CB C 13 31.630 0.05 . 1 . . . . . . . . 6002 1 4 . 1 1 3 3 PRO HB3 H 1 2.263 0.02 . 2 . . . . . . . . 6002 1 5 . 1 1 3 3 PRO HB2 H 1 1.890 0.02 . 2 . . . . . . . . 6002 1 6 . 1 1 3 3 PRO CG C 13 27.172 0.05 . 1 . . . . . . . . 6002 1 7 . 1 1 3 3 PRO HG3 H 1 2.035 0.02 . 1 . . . . . . . . 6002 1 8 . 1 1 3 3 PRO HG2 H 1 2.035 0.02 . 1 . . . . . . . . 6002 1 9 . 1 1 3 3 PRO CD C 13 50.780 0.05 . 1 . . . . . . . . 6002 1 10 . 1 1 3 3 PRO HD3 H 1 3.712 0.02 . 2 . . . . . . . . 6002 1 11 . 1 1 3 3 PRO HD2 H 1 3.906 0.02 . 2 . . . . . . . . 6002 1 12 . 1 1 3 3 PRO C C 13 176.200 0.05 . 1 . . . . . . . . 6002 1 13 . 1 1 4 4 TYR N N 15 122.620 0.05 . 1 . . . . . . . . 6002 1 14 . 1 1 4 4 TYR H H 1 8.310 0.02 . 1 . . . . . . . . 6002 1 15 . 1 1 4 4 TYR CA C 13 56.041 0.05 . 1 . . . . . . . . 6002 1 16 . 1 1 4 4 TYR HA H 1 4.721 0.02 . 1 . . . . . . . . 6002 1 17 . 1 1 4 4 TYR CB C 13 37.974 0.05 . 1 . . . . . . . . 6002 1 18 . 1 1 4 4 TYR HB3 H 1 3.074 0.02 . 2 . . . . . . . . 6002 1 19 . 1 1 4 4 TYR HB2 H 1 2.937 0.02 . 2 . . . . . . . . 6002 1 20 . 1 1 4 4 TYR CD1 C 13 132.680 0.05 . 1 . . . . . . . . 6002 1 21 . 1 1 4 4 TYR HD1 H 1 7.205 0.02 . 1 . . . . . . . . 6002 1 22 . 1 1 4 4 TYR CE1 C 13 117.460 0.05 . 1 . . . . . . . . 6002 1 23 . 1 1 4 4 TYR HE1 H 1 6.849 0.02 . 1 . . . . . . . . 6002 1 24 . 1 1 4 4 TYR CE2 C 13 117.460 0.05 . 1 . . . . . . . . 6002 1 25 . 1 1 4 4 TYR HE2 H 1 6.849 0.02 . 1 . . . . . . . . 6002 1 26 . 1 1 4 4 TYR CD2 C 13 132.680 0.05 . 1 . . . . . . . . 6002 1 27 . 1 1 4 4 TYR HD2 H 1 7.205 0.02 . 1 . . . . . . . . 6002 1 28 . 1 1 4 4 TYR C C 13 174.243 0.05 . 1 . . . . . . . . 6002 1 29 . 1 1 5 5 PRO CA C 13 62.895 0.05 . 1 . . . . . . . . 6002 1 30 . 1 1 5 5 PRO HA H 1 4.559 0.02 . 1 . . . . . . . . 6002 1 31 . 1 1 5 5 PRO CB C 13 31.891 0.05 . 1 . . . . . . . . 6002 1 32 . 1 1 5 5 PRO HB3 H 1 2.074 0.02 . 2 . . . . . . . . 6002 1 33 . 1 1 5 5 PRO HB2 H 1 2.345 0.02 . 2 . . . . . . . . 6002 1 34 . 1 1 5 5 PRO CG C 13 27.182 0.05 . 1 . . . . . . . . 6002 1 35 . 1 1 5 5 PRO HG3 H 1 2.035 0.02 . 1 . . . . . . . . 6002 1 36 . 1 1 5 5 PRO HG2 H 1 2.035 0.02 . 1 . . . . . . . . 6002 1 37 . 1 1 5 5 PRO CD C 13 50.325 0.05 . 1 . . . . . . . . 6002 1 38 . 1 1 5 5 PRO HD3 H 1 3.787 0.02 . 2 . . . . . . . . 6002 1 39 . 1 1 5 5 PRO HD2 H 1 3.499 0.02 . 2 . . . . . . . . 6002 1 40 . 1 1 5 5 PRO C C 13 176.800 0.05 . 1 . . . . . . . . 6002 1 41 . 1 1 6 6 THR N N 15 115.180 0.05 . 1 . . . . . . . . 6002 1 42 . 1 1 6 6 THR H H 1 8.325 0.02 . 1 . . . . . . . . 6002 1 43 . 1 1 6 6 THR CA C 13 62.560 0.05 . 1 . . . . . . . . 6002 1 44 . 1 1 6 6 THR HA H 1 4.317 0.02 . 1 . . . . . . . . 6002 1 45 . 1 1 6 6 THR CB C 13 69.270 0.05 . 1 . . . . . . . . 6002 1 46 . 1 1 6 6 THR HB H 1 4.345 0.02 . 1 . . . . . . . . 6002 1 47 . 1 1 6 6 THR CG2 C 13 21.652 0.05 . 1 . . . . . . . . 6002 1 48 . 1 1 6 6 THR HG21 H 1 1.324 0.02 . 1 . . . . . . . . 6002 1 49 . 1 1 6 6 THR HG22 H 1 1.324 0.02 . 1 . . . . . . . . 6002 1 50 . 1 1 6 6 THR HG23 H 1 1.324 0.02 . 1 . . . . . . . . 6002 1 51 . 1 1 6 6 THR C C 13 174.563 0.05 . 1 . . . . . . . . 6002 1 52 . 1 1 7 7 ASP CA C 13 53.463 0.05 . 1 . . . . . . . . 6002 1 53 . 1 1 7 7 ASP HA H 1 4.832 0.02 . 1 . . . . . . . . 6002 1 54 . 1 1 7 7 ASP CB C 13 40.570 0.05 . 1 . . . . . . . . 6002 1 55 . 1 1 7 7 ASP HB3 H 1 2.913 0.02 . 2 . . . . . . . . 6002 1 56 . 1 1 7 7 ASP HB2 H 1 2.779 0.02 . 2 . . . . . . . . 6002 1 57 . 1 1 7 7 ASP CG C 13 180.400 0.05 . 1 . . . . . . . . 6002 1 58 . 1 1 7 7 ASP C C 13 176.100 0.05 . 1 . . . . . . . . 6002 1 59 . 1 1 8 8 CYS N N 15 122.580 0.05 . 1 . . . . . . . . 6002 1 60 . 1 1 8 8 CYS H H 1 8.245 0.02 . 1 . . . . . . . . 6002 1 61 . 1 1 8 8 CYS CA C 13 57.625 0.05 . 1 . . . . . . . . 6002 1 62 . 1 1 8 8 CYS HA H 1 4.675 0.02 . 1 . . . . . . . . 6002 1 63 . 1 1 8 8 CYS CB C 13 27.923 0.05 . 1 . . . . . . . . 6002 1 64 . 1 1 8 8 CYS HB3 H 1 2.892 0.02 . 2 . . . . . . . . 6002 1 65 . 1 1 8 8 CYS HB2 H 1 2.978 0.02 . 2 . . . . . . . . 6002 1 66 . 1 1 8 8 CYS C C 13 174.000 0.05 . 1 . . . . . . . . 6002 1 67 . 1 1 9 9 SER N N 15 120.120 0.05 . 1 . . . . . . . . 6002 1 68 . 1 1 9 9 SER H H 1 8.769 0.02 . 1 . . . . . . . . 6002 1 69 . 1 1 9 9 SER CA C 13 58.587 0.05 . 1 . . . . . . . . 6002 1 70 . 1 1 9 9 SER HA H 1 4.530 0.02 . 1 . . . . . . . . 6002 1 71 . 1 1 9 9 SER CB C 13 63.900 0.05 . 1 . . . . . . . . 6002 1 72 . 1 1 9 9 SER HB3 H 1 4.223 0.02 . 2 . . . . . . . . 6002 1 73 . 1 1 9 9 SER HB2 H 1 4.374 0.02 . 2 . . . . . . . . 6002 1 74 . 1 1 9 9 SER C C 13 175.600 0.05 . 1 . . . . . . . . 6002 1 75 . 1 1 10 10 ILE N N 15 125.460 0.05 . 1 . . . . . . . . 6002 1 76 . 1 1 10 10 ILE H H 1 8.211 0.02 . 1 . . . . . . . . 6002 1 77 . 1 1 10 10 ILE CA C 13 64.131 0.05 . 1 . . . . . . . . 6002 1 78 . 1 1 10 10 ILE HA H 1 3.588 0.02 . 1 . . . . . . . . 6002 1 79 . 1 1 10 10 ILE CB C 13 37.153 0.05 . 1 . . . . . . . . 6002 1 80 . 1 1 10 10 ILE HB H 1 1.403 0.02 . 1 . . . . . . . . 6002 1 81 . 1 1 10 10 ILE CG1 C 13 30.027 0.05 . 2 . . . . . . . . 6002 1 82 . 1 1 10 10 ILE HG13 H 1 0.932 0.02 . 1 . . . . . . . . 6002 1 83 . 1 1 10 10 ILE HG12 H 1 0.261 0.02 . 1 . . . . . . . . 6002 1 84 . 1 1 10 10 ILE CD1 C 13 12.307 0.05 . 1 . . . . . . . . 6002 1 85 . 1 1 10 10 ILE HD11 H 1 0.247 0.02 . 1 . . . . . . . . 6002 1 86 . 1 1 10 10 ILE HD12 H 1 0.247 0.02 . 1 . . . . . . . . 6002 1 87 . 1 1 10 10 ILE HD13 H 1 0.247 0.02 . 1 . . . . . . . . 6002 1 88 . 1 1 10 10 ILE CG2 C 13 17.245 0.05 . 1 . . . . . . . . 6002 1 89 . 1 1 10 10 ILE HG21 H 1 0.416 0.02 . 1 . . . . . . . . 6002 1 90 . 1 1 10 10 ILE HG22 H 1 0.416 0.02 . 1 . . . . . . . . 6002 1 91 . 1 1 10 10 ILE HG23 H 1 0.416 0.02 . 1 . . . . . . . . 6002 1 92 . 1 1 10 10 ILE C C 13 177.100 0.05 . 1 . . . . . . . . 6002 1 93 . 1 1 11 11 VAL N N 15 120.980 0.05 . 1 . . . . . . . . 6002 1 94 . 1 1 11 11 VAL H H 1 8.243 0.02 . 1 . . . . . . . . 6002 1 95 . 1 1 11 11 VAL CA C 13 66.433 0.05 . 1 . . . . . . . . 6002 1 96 . 1 1 11 11 VAL HA H 1 3.665 0.02 . 1 . . . . . . . . 6002 1 97 . 1 1 11 11 VAL CB C 13 31.660 0.05 . 1 . . . . . . . . 6002 1 98 . 1 1 11 11 VAL HB H 1 2.059 0.02 . 1 . . . . . . . . 6002 1 99 . 1 1 11 11 VAL CG2 C 13 22.569 0.05 . 1 . . . . . . . . 6002 1 100 . 1 1 11 11 VAL HG21 H 1 1.177 0.02 . 2 . . . . . . . . 6002 1 101 . 1 1 11 11 VAL HG22 H 1 1.177 0.02 . 2 . . . . . . . . 6002 1 102 . 1 1 11 11 VAL HG23 H 1 1.177 0.02 . 2 . . . . . . . . 6002 1 103 . 1 1 11 11 VAL CG1 C 13 20.127 0.05 . 1 . . . . . . . . 6002 1 104 . 1 1 11 11 VAL HG11 H 1 1.022 0.02 . 2 . . . . . . . . 6002 1 105 . 1 1 11 11 VAL HG12 H 1 1.022 0.02 . 2 . . . . . . . . 6002 1 106 . 1 1 11 11 VAL HG13 H 1 1.022 0.02 . 2 . . . . . . . . 6002 1 107 . 1 1 11 11 VAL C C 13 178.100 0.05 . 1 . . . . . . . . 6002 1 108 . 1 1 12 12 SER N N 15 118.180 0.05 . 1 . . . . . . . . 6002 1 109 . 1 1 12 12 SER H H 1 7.964 0.02 . 1 . . . . . . . . 6002 1 110 . 1 1 12 12 SER CA C 13 60.955 0.05 . 1 . . . . . . . . 6002 1 111 . 1 1 12 12 SER HA H 1 4.248 0.02 . 1 . . . . . . . . 6002 1 112 . 1 1 12 12 SER CB C 13 62.017 0.05 . 1 . . . . . . . . 6002 1 113 . 1 1 12 12 SER HB3 H 1 3.917 0.02 . 1 . . . . . . . . 6002 1 114 . 1 1 12 12 SER HB2 H 1 3.917 0.02 . 1 . . . . . . . . 6002 1 115 . 1 1 12 12 SER C C 13 176.000 0.05 . 1 . . . . . . . . 6002 1 116 . 1 1 13 13 PHE N N 15 125.040 0.05 . 1 . . . . . . . . 6002 1 117 . 1 1 13 13 PHE H H 1 7.640 0.02 . 1 . . . . . . . . 6002 1 118 . 1 1 13 13 PHE CA C 13 59.863 0.05 . 1 . . . . . . . . 6002 1 119 . 1 1 13 13 PHE HA H 1 4.250 0.02 . 1 . . . . . . . . 6002 1 120 . 1 1 13 13 PHE CB C 13 39.565 0.05 . 1 . . . . . . . . 6002 1 121 . 1 1 13 13 PHE HB3 H 1 2.968 0.02 . 2 . . . . . . . . 6002 1 122 . 1 1 13 13 PHE HB2 H 1 3.081 0.02 . 2 . . . . . . . . 6002 1 123 . 1 1 13 13 PHE CD1 C 13 131.240 0.05 . 1 . . . . . . . . 6002 1 124 . 1 1 13 13 PHE HD1 H 1 6.934 0.02 . 1 . . . . . . . . 6002 1 125 . 1 1 13 13 PHE HZ H 1 7.105 0.02 . 1 . . . . . . . . 6002 1 126 . 1 1 13 13 PHE CD2 C 13 131.240 0.05 . 1 . . . . . . . . 6002 1 127 . 1 1 13 13 PHE HD2 H 1 6.934 0.02 . 1 . . . . . . . . 6002 1 128 . 1 1 13 13 PHE C C 13 176.200 0.05 . 1 . . . . . . . . 6002 1 129 . 1 1 14 14 LEU N N 15 116.010 0.05 . 1 . . . . . . . . 6002 1 130 . 1 1 14 14 LEU H H 1 8.750 0.02 . 1 . . . . . . . . 6002 1 131 . 1 1 14 14 LEU CA C 13 56.797 0.05 . 1 . . . . . . . . 6002 1 132 . 1 1 14 14 LEU HA H 1 3.555 0.02 . 1 . . . . . . . . 6002 1 133 . 1 1 14 14 LEU CB C 13 40.259 0.05 . 1 . . . . . . . . 6002 1 134 . 1 1 14 14 LEU HB3 H 1 0.908 0.02 . 2 . . . . . . . . 6002 1 135 . 1 1 14 14 LEU HB2 H 1 1.828 0.02 . 2 . . . . . . . . 6002 1 136 . 1 1 14 14 LEU CG C 13 26.453 0.05 . 1 . . . . . . . . 6002 1 137 . 1 1 14 14 LEU HG H 1 1.886 0.02 . 1 . . . . . . . . 6002 1 138 . 1 1 14 14 LEU CD1 C 13 25.965 0.05 . 1 . . . . . . . . 6002 1 139 . 1 1 14 14 LEU HD11 H 1 0.823 0.02 . 2 . . . . . . . . 6002 1 140 . 1 1 14 14 LEU HD12 H 1 0.823 0.02 . 2 . . . . . . . . 6002 1 141 . 1 1 14 14 LEU HD13 H 1 0.823 0.02 . 2 . . . . . . . . 6002 1 142 . 1 1 14 14 LEU CD2 C 13 21.322 0.05 . 1 . . . . . . . . 6002 1 143 . 1 1 14 14 LEU HD21 H 1 0.670 0.02 . 2 . . . . . . . . 6002 1 144 . 1 1 14 14 LEU HD22 H 1 0.670 0.02 . 2 . . . . . . . . 6002 1 145 . 1 1 14 14 LEU HD23 H 1 0.670 0.02 . 2 . . . . . . . . 6002 1 146 . 1 1 14 14 LEU C C 13 179.950 0.05 . 1 . . . . . . . . 6002 1 147 . 1 1 15 15 ALA N N 15 122.800 0.05 . 1 . . . . . . . . 6002 1 148 . 1 1 15 15 ALA H H 1 7.884 0.02 . 1 . . . . . . . . 6002 1 149 . 1 1 15 15 ALA CA C 13 54.942 0.05 . 1 . . . . . . . . 6002 1 150 . 1 1 15 15 ALA HA H 1 4.207 0.02 . 1 . . . . . . . . 6002 1 151 . 1 1 15 15 ALA CB C 13 17.510 0.05 . 1 . . . . . . . . 6002 1 152 . 1 1 15 15 ALA HB1 H 1 1.540 0.02 . 1 . . . . . . . . 6002 1 153 . 1 1 15 15 ALA HB2 H 1 1.540 0.02 . 1 . . . . . . . . 6002 1 154 . 1 1 15 15 ALA HB3 H 1 1.540 0.02 . 1 . . . . . . . . 6002 1 155 . 1 1 15 15 ALA C C 13 181.600 0.05 . 1 . . . . . . . . 6002 1 156 . 1 1 16 16 ARG N N 15 119.570 0.05 . 1 . . . . . . . . 6002 1 157 . 1 1 16 16 ARG H H 1 7.848 0.02 . 1 . . . . . . . . 6002 1 158 . 1 1 16 16 ARG CA C 13 58.665 0.05 . 1 . . . . . . . . 6002 1 159 . 1 1 16 16 ARG HA H 1 4.123 0.02 . 1 . . . . . . . . 6002 1 160 . 1 1 16 16 ARG CB C 13 29.655 0.05 . 1 . . . . . . . . 6002 1 161 . 1 1 16 16 ARG HB3 H 1 1.927 0.02 . 2 . . . . . . . . 6002 1 162 . 1 1 16 16 ARG HB2 H 1 2.016 0.02 . 2 . . . . . . . . 6002 1 163 . 1 1 16 16 ARG CG C 13 27.601 0.05 . 1 . . . . . . . . 6002 1 164 . 1 1 16 16 ARG HG3 H 1 1.817 0.02 . 2 . . . . . . . . 6002 1 165 . 1 1 16 16 ARG HG2 H 1 1.716 0.02 . 2 . . . . . . . . 6002 1 166 . 1 1 16 16 ARG CD C 13 43.433 0.05 . 1 . . . . . . . . 6002 1 167 . 1 1 16 16 ARG HD3 H 1 3.278 0.02 . 1 . . . . . . . . 6002 1 168 . 1 1 16 16 ARG HD2 H 1 3.278 0.02 . 1 . . . . . . . . 6002 1 169 . 1 1 16 16 ARG C C 13 177.600 0.05 . 1 . . . . . . . . 6002 1 170 . 1 1 17 17 LEU N N 15 116.670 0.05 . 1 . . . . . . . . 6002 1 171 . 1 1 17 17 LEU H H 1 7.053 0.02 . 1 . . . . . . . . 6002 1 172 . 1 1 17 17 LEU CA C 13 53.954 0.05 . 1 . . . . . . . . 6002 1 173 . 1 1 17 17 LEU HA H 1 4.340 0.02 . 1 . . . . . . . . 6002 1 174 . 1 1 17 17 LEU CB C 13 43.097 0.05 . 1 . . . . . . . . 6002 1 175 . 1 1 17 17 LEU HB3 H 1 1.480 0.02 . 2 . . . . . . . . 6002 1 176 . 1 1 17 17 LEU HB2 H 1 1.587 0.02 . 2 . . . . . . . . 6002 1 177 . 1 1 17 17 LEU CG C 13 25.649 0.05 . 1 . . . . . . . . 6002 1 178 . 1 1 17 17 LEU HG H 1 1.546 0.02 . 1 . . . . . . . . 6002 1 179 . 1 1 17 17 LEU CD1 C 13 21.932 0.05 . 1 . . . . . . . . 6002 1 180 . 1 1 17 17 LEU HD11 H 1 0.682 0.02 . 2 . . . . . . . . 6002 1 181 . 1 1 17 17 LEU HD12 H 1 0.682 0.02 . 2 . . . . . . . . 6002 1 182 . 1 1 17 17 LEU HD13 H 1 0.682 0.02 . 2 . . . . . . . . 6002 1 183 . 1 1 17 17 LEU CD2 C 13 26.159 0.05 . 1 . . . . . . . . 6002 1 184 . 1 1 17 17 LEU HD21 H 1 0.247 0.02 . 2 . . . . . . . . 6002 1 185 . 1 1 17 17 LEU HD22 H 1 0.247 0.02 . 2 . . . . . . . . 6002 1 186 . 1 1 17 17 LEU HD23 H 1 0.247 0.02 . 2 . . . . . . . . 6002 1 187 . 1 1 17 17 LEU C C 13 177.400 0.05 . 1 . . . . . . . . 6002 1 188 . 1 1 18 18 GLY N N 15 108.940 0.05 . 1 . . . . . . . . 6002 1 189 . 1 1 18 18 GLY H H 1 7.827 0.02 . 1 . . . . . . . . 6002 1 190 . 1 1 18 18 GLY CA C 13 46.257 0.05 . 1 . . . . . . . . 6002 1 191 . 1 1 18 18 GLY HA3 H 1 4.144 0.02 . 2 . . . . . . . . 6002 1 192 . 1 1 18 18 GLY HA2 H 1 4.274 0.02 . 2 . . . . . . . . 6002 1 193 . 1 1 18 18 GLY C C 13 176.292 0.05 . 1 . . . . . . . . 6002 1 194 . 1 1 19 19 CYS N N 15 115.870 0.05 . 1 . . . . . . . . 6002 1 195 . 1 1 19 19 CYS H H 1 8.278 0.02 . 1 . . . . . . . . 6002 1 196 . 1 1 19 19 CYS CA C 13 57.621 0.05 . 1 . . . . . . . . 6002 1 197 . 1 1 19 19 CYS HA H 1 4.800 0.02 . 1 . . . . . . . . 6002 1 198 . 1 1 19 19 CYS CB C 13 28.845 0.05 . 1 . . . . . . . . 6002 1 199 . 1 1 19 19 CYS HB3 H 1 2.415 0.02 . 2 . . . . . . . . 6002 1 200 . 1 1 19 19 CYS HB2 H 1 3.045 0.02 . 2 . . . . . . . . 6002 1 201 . 1 1 19 19 CYS C C 13 175.435 0.05 . 1 . . . . . . . . 6002 1 202 . 1 1 20 20 SER N N 15 120.490 0.05 . 1 . . . . . . . . 6002 1 203 . 1 1 20 20 SER H H 1 8.700 0.02 . 1 . . . . . . . . 6002 1 204 . 1 1 20 20 SER CA C 13 63.100 0.05 . 1 . . . . . . . . 6002 1 205 . 1 1 20 20 SER HA H 1 4.861 0.02 . 1 . . . . . . . . 6002 1 206 . 1 1 20 20 SER CB C 13 62.060 0.05 . 1 . . . . . . . . 6002 1 207 . 1 1 20 20 SER HB3 H 1 3.903 0.02 . 1 . . . . . . . . 6002 1 208 . 1 1 20 20 SER HB2 H 1 3.903 0.02 . 1 . . . . . . . . 6002 1 209 . 1 1 21 21 SER CA C 13 60.457 0.05 . 1 . . . . . . . . 6002 1 210 . 1 1 21 21 SER HA H 1 4.362 0.02 . 1 . . . . . . . . 6002 1 211 . 1 1 21 21 SER CB C 13 62.020 0.05 . 1 . . . . . . . . 6002 1 212 . 1 1 21 21 SER HB3 H 1 3.962 0.02 . 2 . . . . . . . . 6002 1 213 . 1 1 21 21 SER HB2 H 1 4.073 0.02 . 2 . . . . . . . . 6002 1 214 . 1 1 21 21 SER C C 13 175.736 0.05 . 1 . . . . . . . . 6002 1 215 . 1 1 22 22 CYS N N 15 118.120 0.05 . 1 . . . . . . . . 6002 1 216 . 1 1 22 22 CYS H H 1 7.978 0.02 . 1 . . . . . . . . 6002 1 217 . 1 1 22 22 CYS CA C 13 59.508 0.05 . 1 . . . . . . . . 6002 1 218 . 1 1 22 22 CYS HA H 1 4.872 0.02 . 1 . . . . . . . . 6002 1 219 . 1 1 22 22 CYS CB C 13 27.787 0.05 . 1 . . . . . . . . 6002 1 220 . 1 1 22 22 CYS HB3 H 1 3.147 0.02 . 2 . . . . . . . . 6002 1 221 . 1 1 22 22 CYS HB2 H 1 3.199 0.02 . 2 . . . . . . . . 6002 1 222 . 1 1 22 22 CYS C C 13 174.490 0.05 . 1 . . . . . . . . 6002 1 223 . 1 1 23 23 LEU N N 15 123.460 0.05 . 1 . . . . . . . . 6002 1 224 . 1 1 23 23 LEU H H 1 7.723 0.02 . 1 . . . . . . . . 6002 1 225 . 1 1 23 23 LEU CA C 13 59.358 0.05 . 1 . . . . . . . . 6002 1 226 . 1 1 23 23 LEU HA H 1 4.075 0.02 . 1 . . . . . . . . 6002 1 227 . 1 1 23 23 LEU CB C 13 42.102 0.05 . 1 . . . . . . . . 6002 1 228 . 1 1 23 23 LEU HB3 H 1 1.787 0.02 . 2 . . . . . . . . 6002 1 229 . 1 1 23 23 LEU HB2 H 1 2.003 0.02 . 2 . . . . . . . . 6002 1 230 . 1 1 23 23 LEU CG C 13 26.595 0.05 . 1 . . . . . . . . 6002 1 231 . 1 1 23 23 LEU HG H 1 1.838 0.02 . 1 . . . . . . . . 6002 1 232 . 1 1 23 23 LEU CD1 C 13 24.058 0.05 . 1 . . . . . . . . 6002 1 233 . 1 1 23 23 LEU HD11 H 1 0.997 0.02 . 2 . . . . . . . . 6002 1 234 . 1 1 23 23 LEU HD12 H 1 0.997 0.02 . 2 . . . . . . . . 6002 1 235 . 1 1 23 23 LEU HD13 H 1 0.997 0.02 . 2 . . . . . . . . 6002 1 236 . 1 1 23 23 LEU CD2 C 13 26.192 0.05 . 1 . . . . . . . . 6002 1 237 . 1 1 23 23 LEU HD21 H 1 1.092 0.02 . 2 . . . . . . . . 6002 1 238 . 1 1 23 23 LEU HD22 H 1 1.092 0.02 . 2 . . . . . . . . 6002 1 239 . 1 1 23 23 LEU HD23 H 1 1.092 0.02 . 2 . . . . . . . . 6002 1 240 . 1 1 23 23 LEU C C 13 178.557 0.05 . 1 . . . . . . . . 6002 1 241 . 1 1 24 24 ASP N N 15 117.700 0.05 . 1 . . . . . . . . 6002 1 242 . 1 1 24 24 ASP H H 1 9.009 0.02 . 1 . . . . . . . . 6002 1 243 . 1 1 24 24 ASP CA C 13 56.838 0.05 . 1 . . . . . . . . 6002 1 244 . 1 1 24 24 ASP HA H 1 4.642 0.02 . 1 . . . . . . . . 6002 1 245 . 1 1 24 24 ASP CB C 13 39.777 0.05 . 1 . . . . . . . . 6002 1 246 . 1 1 24 24 ASP HB3 H 1 2.414 0.02 . 2 . . . . . . . . 6002 1 247 . 1 1 24 24 ASP HB2 H 1 2.492 0.02 . 2 . . . . . . . . 6002 1 248 . 1 1 24 24 ASP CG C 13 179.300 0.05 . 1 . . . . . . . . 6002 1 249 . 1 1 24 24 ASP C C 13 178.179 0.05 . 1 . . . . . . . . 6002 1 250 . 1 1 25 25 TYR N N 15 117.450 0.05 . 1 . . . . . . . . 6002 1 251 . 1 1 25 25 TYR H H 1 7.456 0.02 . 1 . . . . . . . . 6002 1 252 . 1 1 25 25 TYR CA C 13 60.893 0.05 . 1 . . . . . . . . 6002 1 253 . 1 1 25 25 TYR HA H 1 4.182 0.02 . 1 . . . . . . . . 6002 1 254 . 1 1 25 25 TYR CB C 13 37.594 0.05 . 1 . . . . . . . . 6002 1 255 . 1 1 25 25 TYR HB3 H 1 2.695 0.02 . 2 . . . . . . . . 6002 1 256 . 1 1 25 25 TYR HB2 H 1 2.908 0.02 . 2 . . . . . . . . 6002 1 257 . 1 1 25 25 TYR CD1 C 13 132.400 0.05 . 1 . . . . . . . . 6002 1 258 . 1 1 25 25 TYR HD1 H 1 7.399 0.02 . 1 . . . . . . . . 6002 1 259 . 1 1 25 25 TYR CE1 C 13 117.806 0.05 . 1 . . . . . . . . 6002 1 260 . 1 1 25 25 TYR HE1 H 1 6.960 0.02 . 1 . . . . . . . . 6002 1 261 . 1 1 25 25 TYR CE2 C 13 117.806 0.05 . 1 . . . . . . . . 6002 1 262 . 1 1 25 25 TYR HE2 H 1 6.960 0.02 . 1 . . . . . . . . 6002 1 263 . 1 1 25 25 TYR CD2 C 13 132.400 0.05 . 1 . . . . . . . . 6002 1 264 . 1 1 25 25 TYR HD2 H 1 7.399 0.02 . 1 . . . . . . . . 6002 1 265 . 1 1 25 25 TYR C C 13 177.131 0.05 . 1 . . . . . . . . 6002 1 266 . 1 1 26 26 PHE N N 15 114.090 0.05 . 1 . . . . . . . . 6002 1 267 . 1 1 26 26 PHE H H 1 7.919 0.02 . 1 . . . . . . . . 6002 1 268 . 1 1 26 26 PHE CA C 13 60.660 0.05 . 1 . . . . . . . . 6002 1 269 . 1 1 26 26 PHE HA H 1 4.518 0.02 . 1 . . . . . . . . 6002 1 270 . 1 1 26 26 PHE CB C 13 38.487 0.05 . 1 . . . . . . . . 6002 1 271 . 1 1 26 26 PHE HB3 H 1 3.365 0.02 . 2 . . . . . . . . 6002 1 272 . 1 1 26 26 PHE HB2 H 1 3.530 0.02 . 2 . . . . . . . . 6002 1 273 . 1 1 26 26 PHE CD1 C 13 129.979 0.05 . 3 . . . . . . . . 6002 1 274 . 1 1 26 26 PHE HD1 H 1 7.473 0.02 . 1 . . . . . . . . 6002 1 275 . 1 1 26 26 PHE CE1 C 13 130.155 0.05 . 1 . . . . . . . . 6002 1 276 . 1 1 26 26 PHE HE1 H 1 7.131 0.02 . 1 . . . . . . . . 6002 1 277 . 1 1 26 26 PHE CE2 C 13 130.155 0.05 . 1 . . . . . . . . 6002 1 278 . 1 1 26 26 PHE HE2 H 1 7.131 0.02 . 1 . . . . . . . . 6002 1 279 . 1 1 26 26 PHE CD2 C 13 132.179 0.05 . 3 . . . . . . . . 6002 1 280 . 1 1 26 26 PHE HD2 H 1 7.473 0.02 . 1 . . . . . . . . 6002 1 281 . 1 1 26 26 PHE C C 13 178.900 0.05 . 1 . . . . . . . . 6002 1 282 . 1 1 27 27 THR N N 15 116.040 0.05 . 1 . . . . . . . . 6002 1 283 . 1 1 27 27 THR H H 1 8.781 0.02 . 1 . . . . . . . . 6002 1 284 . 1 1 27 27 THR CA C 13 66.130 0.05 . 1 . . . . . . . . 6002 1 285 . 1 1 27 27 THR HA H 1 3.964 0.02 . 1 . . . . . . . . 6002 1 286 . 1 1 27 27 THR CB C 13 67.927 0.05 . 1 . . . . . . . . 6002 1 287 . 1 1 27 27 THR HB H 1 4.314 0.02 . 1 . . . . . . . . 6002 1 288 . 1 1 27 27 THR CG2 C 13 22.309 0.05 . 1 . . . . . . . . 6002 1 289 . 1 1 27 27 THR HG21 H 1 1.357 0.02 . 1 . . . . . . . . 6002 1 290 . 1 1 27 27 THR HG22 H 1 1.357 0.02 . 1 . . . . . . . . 6002 1 291 . 1 1 27 27 THR HG23 H 1 1.357 0.02 . 1 . . . . . . . . 6002 1 292 . 1 1 27 27 THR C C 13 179.527 0.05 . 1 . . . . . . . . 6002 1 293 . 1 1 28 28 THR N N 15 116.450 0.05 . 1 . . . . . . . . 6002 1 294 . 1 1 28 28 THR H H 1 8.396 0.02 . 1 . . . . . . . . 6002 1 295 . 1 1 28 28 THR CA C 13 64.969 0.05 . 1 . . . . . . . . 6002 1 296 . 1 1 28 28 THR HA H 1 4.219 0.02 . 1 . . . . . . . . 6002 1 297 . 1 1 28 28 THR CB C 13 69.148 0.05 . 1 . . . . . . . . 6002 1 298 . 1 1 28 28 THR HB H 1 4.314 0.02 . 1 . . . . . . . . 6002 1 299 . 1 1 28 28 THR CG2 C 13 21.500 0.05 . 1 . . . . . . . . 6002 1 300 . 1 1 28 28 THR HG21 H 1 1.400 0.02 . 1 . . . . . . . . 6002 1 301 . 1 1 28 28 THR HG22 H 1 1.400 0.02 . 1 . . . . . . . . 6002 1 302 . 1 1 28 28 THR HG23 H 1 1.400 0.02 . 1 . . . . . . . . 6002 1 303 . 1 1 28 28 THR C C 13 175.193 0.05 . 1 . . . . . . . . 6002 1 304 . 1 1 29 29 GLN N N 15 118.560 0.05 . 1 . . . . . . . . 6002 1 305 . 1 1 29 29 GLN H H 1 7.182 0.02 . 1 . . . . . . . . 6002 1 306 . 1 1 29 29 GLN CA C 13 53.823 0.05 . 1 . . . . . . . . 6002 1 307 . 1 1 29 29 GLN HA H 1 4.663 0.02 . 1 . . . . . . . . 6002 1 308 . 1 1 29 29 GLN CB C 13 28.306 0.05 . 1 . . . . . . . . 6002 1 309 . 1 1 29 29 GLN HB3 H 1 1.941 0.02 . 2 . . . . . . . . 6002 1 310 . 1 1 29 29 GLN HB2 H 1 2.696 0.02 . 2 . . . . . . . . 6002 1 311 . 1 1 29 29 GLN CG C 13 33.222 0.05 . 1 . . . . . . . . 6002 1 312 . 1 1 29 29 GLN HG3 H 1 2.475 0.02 . 2 . . . . . . . . 6002 1 313 . 1 1 29 29 GLN HG2 H 1 2.619 0.02 . 2 . . . . . . . . 6002 1 314 . 1 1 29 29 GLN CD C 13 179.800 0.05 . 1 . . . . . . . . 6002 1 315 . 1 1 29 29 GLN NE2 N 15 113.942 0.05 . 1 . . . . . . . . 6002 1 316 . 1 1 29 29 GLN HE21 H 1 7.698 0.02 . 2 . . . . . . . . 6002 1 317 . 1 1 29 29 GLN HE22 H 1 6.964 0.02 . 2 . . . . . . . . 6002 1 318 . 1 1 29 29 GLN C C 13 175.825 0.05 . 1 . . . . . . . . 6002 1 319 . 1 1 30 30 GLY N N 15 108.310 0.05 . 1 . . . . . . . . 6002 1 320 . 1 1 30 30 GLY H H 1 8.064 0.02 . 1 . . . . . . . . 6002 1 321 . 1 1 30 30 GLY CA C 13 45.700 0.05 . 1 . . . . . . . . 6002 1 322 . 1 1 30 30 GLY HA3 H 1 3.888 0.02 . 2 . . . . . . . . 6002 1 323 . 1 1 30 30 GLY HA2 H 1 4.173 0.02 . 2 . . . . . . . . 6002 1 324 . 1 1 30 30 GLY C C 13 173.962 0.05 . 1 . . . . . . . . 6002 1 325 . 1 1 31 31 LEU N N 15 123.050 0.05 . 1 . . . . . . . . 6002 1 326 . 1 1 31 31 LEU H H 1 7.733 0.02 . 1 . . . . . . . . 6002 1 327 . 1 1 31 31 LEU CA C 13 53.468 0.05 . 1 . . . . . . . . 6002 1 328 . 1 1 31 31 LEU HA H 1 4.613 0.02 . 1 . . . . . . . . 6002 1 329 . 1 1 31 31 LEU CB C 13 41.636 0.05 . 1 . . . . . . . . 6002 1 330 . 1 1 31 31 LEU HB3 H 1 1.051 0.02 . 2 . . . . . . . . 6002 1 331 . 1 1 31 31 LEU HB2 H 1 2.202 0.02 . 2 . . . . . . . . 6002 1 332 . 1 1 31 31 LEU CG C 13 26.010 0.05 . 1 . . . . . . . . 6002 1 333 . 1 1 31 31 LEU HG H 1 1.716 0.02 . 1 . . . . . . . . 6002 1 334 . 1 1 31 31 LEU CD1 C 13 23.033 0.05 . 1 . . . . . . . . 6002 1 335 . 1 1 31 31 LEU HD11 H 1 0.921 0.02 . 2 . . . . . . . . 6002 1 336 . 1 1 31 31 LEU HD12 H 1 0.921 0.02 . 2 . . . . . . . . 6002 1 337 . 1 1 31 31 LEU HD13 H 1 0.921 0.02 . 2 . . . . . . . . 6002 1 338 . 1 1 31 31 LEU CD2 C 13 27.141 0.05 . 1 . . . . . . . . 6002 1 339 . 1 1 31 31 LEU HD21 H 1 1.246 0.02 . 2 . . . . . . . . 6002 1 340 . 1 1 31 31 LEU HD22 H 1 1.246 0.02 . 2 . . . . . . . . 6002 1 341 . 1 1 31 31 LEU HD23 H 1 1.246 0.02 . 2 . . . . . . . . 6002 1 342 . 1 1 31 31 LEU C C 13 174.881 0.05 . 1 . . . . . . . . 6002 1 343 . 1 1 32 32 THR N N 15 111.960 0.05 . 1 . . . . . . . . 6002 1 344 . 1 1 32 32 THR H H 1 9.545 0.02 . 1 . . . . . . . . 6002 1 345 . 1 1 32 32 THR CA C 13 61.657 0.05 . 1 . . . . . . . . 6002 1 346 . 1 1 32 32 THR HA H 1 4.577 0.02 . 1 . . . . . . . . 6002 1 347 . 1 1 32 32 THR CB C 13 71.085 0.05 . 1 . . . . . . . . 6002 1 348 . 1 1 32 32 THR HB H 1 4.377 0.02 . 1 . . . . . . . . 6002 1 349 . 1 1 32 32 THR CG2 C 13 21.525 0.05 . 1 . . . . . . . . 6002 1 350 . 1 1 32 32 THR HG21 H 1 1.199 0.02 . 1 . . . . . . . . 6002 1 351 . 1 1 32 32 THR HG22 H 1 1.199 0.02 . 1 . . . . . . . . 6002 1 352 . 1 1 32 32 THR HG23 H 1 1.199 0.02 . 1 . . . . . . . . 6002 1 353 . 1 1 32 32 THR C C 13 176.537 0.05 . 1 . . . . . . . . 6002 1 354 . 1 1 33 33 THR N N 15 117.640 0.05 . 1 . . . . . . . . 6002 1 355 . 1 1 33 33 THR H H 1 8.629 0.02 . 1 . . . . . . . . 6002 1 356 . 1 1 33 33 THR CA C 13 59.609 0.05 . 1 . . . . . . . . 6002 1 357 . 1 1 33 33 THR HA H 1 5.209 0.02 . 1 . . . . . . . . 6002 1 358 . 1 1 33 33 THR CB C 13 72.523 0.05 . 1 . . . . . . . . 6002 1 359 . 1 1 33 33 THR HB H 1 4.290 0.02 . 1 . . . . . . . . 6002 1 360 . 1 1 33 33 THR CG2 C 13 21.264 0.05 . 1 . . . . . . . . 6002 1 361 . 1 1 33 33 THR HG21 H 1 1.277 0.02 . 1 . . . . . . . . 6002 1 362 . 1 1 33 33 THR HG22 H 1 1.277 0.02 . 1 . . . . . . . . 6002 1 363 . 1 1 33 33 THR HG23 H 1 1.277 0.02 . 1 . . . . . . . . 6002 1 364 . 1 1 33 33 THR C C 13 174.539 0.05 . 1 . . . . . . . . 6002 1 365 . 1 1 34 34 ILE N N 15 119.710 0.05 . 1 . . . . . . . . 6002 1 366 . 1 1 34 34 ILE H H 1 8.526 0.02 . 1 . . . . . . . . 6002 1 367 . 1 1 34 34 ILE CA C 13 61.592 0.05 . 1 . . . . . . . . 6002 1 368 . 1 1 34 34 ILE HA H 1 3.285 0.02 . 1 . . . . . . . . 6002 1 369 . 1 1 34 34 ILE CB C 13 37.826 0.05 . 1 . . . . . . . . 6002 1 370 . 1 1 34 34 ILE HB H 1 0.932 0.02 . 1 . . . . . . . . 6002 1 371 . 1 1 34 34 ILE CG1 C 13 27.197 0.05 . 2 . . . . . . . . 6002 1 372 . 1 1 34 34 ILE HG13 H 1 0.379 0.02 . 1 . . . . . . . . 6002 1 373 . 1 1 34 34 ILE HG12 H 1 0.122 0.02 . 1 . . . . . . . . 6002 1 374 . 1 1 34 34 ILE CD1 C 13 12.907 0.05 . 1 . . . . . . . . 6002 1 375 . 1 1 34 34 ILE HD11 H 1 -0.118 0.02 . 1 . . . . . . . . 6002 1 376 . 1 1 34 34 ILE HD12 H 1 -0.118 0.02 . 1 . . . . . . . . 6002 1 377 . 1 1 34 34 ILE HD13 H 1 -0.118 0.02 . 1 . . . . . . . . 6002 1 378 . 1 1 34 34 ILE CG2 C 13 17.225 0.05 . 1 . . . . . . . . 6002 1 379 . 1 1 34 34 ILE HG21 H 1 0.026 0.02 . 1 . . . . . . . . 6002 1 380 . 1 1 34 34 ILE HG22 H 1 0.026 0.02 . 1 . . . . . . . . 6002 1 381 . 1 1 34 34 ILE HG23 H 1 0.026 0.02 . 1 . . . . . . . . 6002 1 382 . 1 1 34 34 ILE C C 13 176.251 0.05 . 1 . . . . . . . . 6002 1 383 . 1 1 35 35 TYR N N 15 118.573 0.05 . 1 . . . . . . . . 6002 1 384 . 1 1 35 35 TYR H H 1 6.863 0.02 . 1 . . . . . . . . 6002 1 385 . 1 1 35 35 TYR CA C 13 59.523 0.05 . 1 . . . . . . . . 6002 1 386 . 1 1 35 35 TYR HA H 1 4.198 0.02 . 1 . . . . . . . . 6002 1 387 . 1 1 35 35 TYR CB C 13 37.210 0.05 . 1 . . . . . . . . 6002 1 388 . 1 1 35 35 TYR HB3 H 1 2.797 0.02 . 2 . . . . . . . . 6002 1 389 . 1 1 35 35 TYR HB2 H 1 3.273 0.02 . 2 . . . . . . . . 6002 1 390 . 1 1 35 35 TYR CD1 C 13 131.960 0.05 . 1 . . . . . . . . 6002 1 391 . 1 1 35 35 TYR HD1 H 1 7.224 0.02 . 1 . . . . . . . . 6002 1 392 . 1 1 35 35 TYR CE1 C 13 117.785 0.05 . 1 . . . . . . . . 6002 1 393 . 1 1 35 35 TYR HE1 H 1 6.849 0.02 . 1 . . . . . . . . 6002 1 394 . 1 1 35 35 TYR CE2 C 13 117.785 0.05 . 1 . . . . . . . . 6002 1 395 . 1 1 35 35 TYR HE2 H 1 6.849 0.02 . 1 . . . . . . . . 6002 1 396 . 1 1 35 35 TYR CD2 C 13 131.960 0.05 . 1 . . . . . . . . 6002 1 397 . 1 1 35 35 TYR HD2 H 1 7.224 0.02 . 1 . . . . . . . . 6002 1 398 . 1 1 35 35 TYR C C 13 177.904 0.05 . 1 . . . . . . . . 6002 1 399 . 1 1 36 36 GLN N N 15 115.350 0.05 . 1 . . . . . . . . 6002 1 400 . 1 1 36 36 GLN H H 1 7.461 0.02 . 1 . . . . . . . . 6002 1 401 . 1 1 36 36 GLN CA C 13 57.610 0.05 . 1 . . . . . . . . 6002 1 402 . 1 1 36 36 GLN HA H 1 4.229 0.02 . 1 . . . . . . . . 6002 1 403 . 1 1 36 36 GLN CB C 13 31.340 0.05 . 1 . . . . . . . . 6002 1 404 . 1 1 36 36 GLN HB3 H 1 2.219 0.02 . 2 . . . . . . . . 6002 1 405 . 1 1 36 36 GLN HB2 H 1 2.424 0.02 . 2 . . . . . . . . 6002 1 406 . 1 1 36 36 GLN CG C 13 35.408 0.05 . 1 . . . . . . . . 6002 1 407 . 1 1 36 36 GLN HG3 H 1 2.536 0.02 . 2 . . . . . . . . 6002 1 408 . 1 1 36 36 GLN HG2 H 1 2.432 0.02 . 2 . . . . . . . . 6002 1 409 . 1 1 36 36 GLN CD C 13 180.000 0.05 . 1 . . . . . . . . 6002 1 410 . 1 1 36 36 GLN NE2 N 15 113.760 0.05 . 1 . . . . . . . . 6002 1 411 . 1 1 36 36 GLN HE21 H 1 7.992 0.02 . 2 . . . . . . . . 6002 1 412 . 1 1 36 36 GLN HE22 H 1 7.229 0.02 . 2 . . . . . . . . 6002 1 413 . 1 1 36 36 GLN C C 13 177.083 0.05 . 1 . . . . . . . . 6002 1 414 . 1 1 37 37 ILE N N 15 107.830 0.05 . 1 . . . . . . . . 6002 1 415 . 1 1 37 37 ILE H H 1 7.031 0.02 . 1 . . . . . . . . 6002 1 416 . 1 1 37 37 ILE CA C 13 59.788 0.05 . 1 . . . . . . . . 6002 1 417 . 1 1 37 37 ILE HA H 1 4.023 0.02 . 1 . . . . . . . . 6002 1 418 . 1 1 37 37 ILE CB C 13 39.032 0.05 . 1 . . . . . . . . 6002 1 419 . 1 1 37 37 ILE HB H 1 1.549 0.02 . 1 . . . . . . . . 6002 1 420 . 1 1 37 37 ILE CG1 C 13 26.110 0.05 . 2 . . . . . . . . 6002 1 421 . 1 1 37 37 ILE HG13 H 1 0.890 0.02 . 1 . . . . . . . . 6002 1 422 . 1 1 37 37 ILE HG12 H 1 0.720 0.02 . 1 . . . . . . . . 6002 1 423 . 1 1 37 37 ILE CD1 C 13 13.656 0.05 . 1 . . . . . . . . 6002 1 424 . 1 1 37 37 ILE HD11 H 1 0.252 0.02 . 1 . . . . . . . . 6002 1 425 . 1 1 37 37 ILE HD12 H 1 0.252 0.02 . 1 . . . . . . . . 6002 1 426 . 1 1 37 37 ILE HD13 H 1 0.252 0.02 . 1 . . . . . . . . 6002 1 427 . 1 1 37 37 ILE CG2 C 13 18.281 0.05 . 1 . . . . . . . . 6002 1 428 . 1 1 37 37 ILE HG21 H 1 0.496 0.02 . 1 . . . . . . . . 6002 1 429 . 1 1 37 37 ILE HG22 H 1 0.496 0.02 . 1 . . . . . . . . 6002 1 430 . 1 1 37 37 ILE HG23 H 1 0.496 0.02 . 1 . . . . . . . . 6002 1 431 . 1 1 37 37 ILE C C 13 176.620 0.05 . 1 . . . . . . . . 6002 1 432 . 1 1 38 38 GLU N N 15 121.060 0.05 . 1 . . . . . . . . 6002 1 433 . 1 1 38 38 GLU H H 1 7.133 0.02 . 1 . . . . . . . . 6002 1 434 . 1 1 38 38 GLU CA C 13 58.619 0.05 . 1 . . . . . . . . 6002 1 435 . 1 1 38 38 GLU HA H 1 3.864 0.02 . 1 . . . . . . . . 6002 1 436 . 1 1 38 38 GLU CB C 13 29.292 0.05 . 1 . . . . . . . . 6002 1 437 . 1 1 38 38 GLU HB3 H 1 1.944 0.02 . 2 . . . . . . . . 6002 1 438 . 1 1 38 38 GLU HB2 H 1 2.198 0.02 . 2 . . . . . . . . 6002 1 439 . 1 1 38 38 GLU CG C 13 34.724 0.05 . 1 . . . . . . . . 6002 1 440 . 1 1 38 38 GLU HG3 H 1 1.945 0.02 . 2 . . . . . . . . 6002 1 441 . 1 1 38 38 GLU HG2 H 1 2.386 0.02 . 2 . . . . . . . . 6002 1 442 . 1 1 38 38 GLU CD C 13 182.100 0.05 . 1 . . . . . . . . 6002 1 443 . 1 1 38 38 GLU C C 13 175.269 0.05 . 1 . . . . . . . . 6002 1 444 . 1 1 39 39 HIS N N 15 116.300 0.05 . 1 . . . . . . . . 6002 1 445 . 1 1 39 39 HIS H H 1 8.540 0.02 . 1 . . . . . . . . 6002 1 446 . 1 1 39 39 HIS CA C 13 55.324 0.05 . 1 . . . . . . . . 6002 1 447 . 1 1 39 39 HIS HA H 1 4.928 0.02 . 1 . . . . . . . . 6002 1 448 . 1 1 39 39 HIS CB C 13 29.636 0.05 . 1 . . . . . . . . 6002 1 449 . 1 1 39 39 HIS HB3 H 1 3.231 0.02 . 2 . . . . . . . . 6002 1 450 . 1 1 39 39 HIS HB2 H 1 3.388 0.02 . 2 . . . . . . . . 6002 1 451 . 1 1 39 39 HIS CD2 C 13 119.210 0.05 . 1 . . . . . . . . 6002 1 452 . 1 1 39 39 HIS HD2 H 1 7.276 0.02 . 3 . . . . . . . . 6002 1 453 . 1 1 39 39 HIS NE2 N 15 179.910 0.05 . 1 . . . . . . . . 6002 1 454 . 1 1 39 39 HIS CE1 C 13 137.300 0.05 . 1 . . . . . . . . 6002 1 455 . 1 1 39 39 HIS HE1 H 1 8.038 0.02 . 3 . . . . . . . . 6002 1 456 . 1 1 39 39 HIS ND1 N 15 218.630 0.05 . 1 . . . . . . . . 6002 1 457 . 1 1 39 39 HIS C C 13 175.765 0.05 . 1 . . . . . . . . 6002 1 458 . 1 1 40 40 TYR N N 15 125.350 0.05 . 1 . . . . . . . . 6002 1 459 . 1 1 40 40 TYR H H 1 8.089 0.02 . 1 . . . . . . . . 6002 1 460 . 1 1 40 40 TYR CA C 13 57.235 0.05 . 1 . . . . . . . . 6002 1 461 . 1 1 40 40 TYR HA H 1 4.802 0.02 . 1 . . . . . . . . 6002 1 462 . 1 1 40 40 TYR CB C 13 37.699 0.05 . 1 . . . . . . . . 6002 1 463 . 1 1 40 40 TYR HB3 H 1 3.130 0.02 . 2 . . . . . . . . 6002 1 464 . 1 1 40 40 TYR HB2 H 1 3.770 0.02 . 2 . . . . . . . . 6002 1 465 . 1 1 40 40 TYR CD1 C 13 129.480 0.05 . 1 . . . . . . . . 6002 1 466 . 1 1 40 40 TYR HD1 H 1 6.707 0.02 . 1 . . . . . . . . 6002 1 467 . 1 1 40 40 TYR CE1 C 13 117.570 0.05 . 1 . . . . . . . . 6002 1 468 . 1 1 40 40 TYR HE1 H 1 6.840 0.02 . 1 . . . . . . . . 6002 1 469 . 1 1 40 40 TYR CE2 C 13 117.570 0.05 . 1 . . . . . . . . 6002 1 470 . 1 1 40 40 TYR HE2 H 1 6.840 0.02 . 1 . . . . . . . . 6002 1 471 . 1 1 40 40 TYR CD2 C 13 129.480 0.05 . 1 . . . . . . . . 6002 1 472 . 1 1 40 40 TYR HD2 H 1 6.707 0.02 . 1 . . . . . . . . 6002 1 473 . 1 1 40 40 TYR C C 13 175.901 0.05 . 1 . . . . . . . . 6002 1 474 . 1 1 41 41 SER N N 15 117.610 0.05 . 1 . . . . . . . . 6002 1 475 . 1 1 41 41 SER H H 1 9.627 0.02 . 1 . . . . . . . . 6002 1 476 . 1 1 41 41 SER CA C 13 55.803 0.05 . 1 . . . . . . . . 6002 1 477 . 1 1 41 41 SER HA H 1 5.069 0.02 . 1 . . . . . . . . 6002 1 478 . 1 1 41 41 SER CB C 13 66.809 0.05 . 1 . . . . . . . . 6002 1 479 . 1 1 41 41 SER HB3 H 1 4.111 0.02 . 2 . . . . . . . . 6002 1 480 . 1 1 41 41 SER HB2 H 1 4.356 0.02 . 2 . . . . . . . . 6002 1 481 . 1 1 41 41 SER C C 13 176.115 0.05 . 1 . . . . . . . . 6002 1 482 . 1 1 42 42 MET N N 15 120.270 0.05 . 1 . . . . . . . . 6002 1 483 . 1 1 42 42 MET H H 1 8.378 0.02 . 1 . . . . . . . . 6002 1 484 . 1 1 42 42 MET CA C 13 58.348 0.05 . 1 . . . . . . . . 6002 1 485 . 1 1 42 42 MET HA H 1 3.897 0.02 . 1 . . . . . . . . 6002 1 486 . 1 1 42 42 MET CB C 13 30.870 0.05 . 1 . . . . . . . . 6002 1 487 . 1 1 42 42 MET HB3 H 1 1.440 0.02 . 2 . . . . . . . . 6002 1 488 . 1 1 42 42 MET HB2 H 1 1.741 0.02 . 2 . . . . . . . . 6002 1 489 . 1 1 42 42 MET CG C 13 32.418 0.05 . 1 . . . . . . . . 6002 1 490 . 1 1 42 42 MET HG3 H 1 2.125 0.02 . 2 . . . . . . . . 6002 1 491 . 1 1 42 42 MET HG2 H 1 1.690 0.02 . 2 . . . . . . . . 6002 1 492 . 1 1 42 42 MET CE C 13 16.538 0.05 . 1 . . . . . . . . 6002 1 493 . 1 1 42 42 MET HE1 H 1 1.750 0.02 . 1 . . . . . . . . 6002 1 494 . 1 1 42 42 MET HE2 H 1 1.750 0.02 . 1 . . . . . . . . 6002 1 495 . 1 1 42 42 MET HE3 H 1 1.750 0.02 . 1 . . . . . . . . 6002 1 496 . 1 1 42 42 MET C C 13 178.773 0.05 . 1 . . . . . . . . 6002 1 497 . 1 1 43 43 ASP N N 15 119.870 0.05 . 1 . . . . . . . . 6002 1 498 . 1 1 43 43 ASP H H 1 8.052 0.02 . 1 . . . . . . . . 6002 1 499 . 1 1 43 43 ASP CA C 13 56.888 0.05 . 1 . . . . . . . . 6002 1 500 . 1 1 43 43 ASP HA H 1 4.367 0.02 . 1 . . . . . . . . 6002 1 501 . 1 1 43 43 ASP CB C 13 40.063 0.05 . 1 . . . . . . . . 6002 1 502 . 1 1 43 43 ASP HB3 H 1 2.633 0.02 . 2 . . . . . . . . 6002 1 503 . 1 1 43 43 ASP HB2 H 1 2.477 0.02 . 2 . . . . . . . . 6002 1 504 . 1 1 43 43 ASP CG C 13 179.300 0.05 . 1 . . . . . . . . 6002 1 505 . 1 1 43 43 ASP C C 13 178.900 0.05 . 1 . . . . . . . . 6002 1 506 . 1 1 44 44 ASP N N 15 121.920 0.05 . 1 . . . . . . . . 6002 1 507 . 1 1 44 44 ASP H H 1 7.600 0.02 . 1 . . . . . . . . 6002 1 508 . 1 1 44 44 ASP CA C 13 57.226 0.05 . 1 . . . . . . . . 6002 1 509 . 1 1 44 44 ASP HA H 1 4.213 0.02 . 1 . . . . . . . . 6002 1 510 . 1 1 44 44 ASP CB C 13 40.109 0.05 . 1 . . . . . . . . 6002 1 511 . 1 1 44 44 ASP HB3 H 1 1.555 0.02 . 2 . . . . . . . . 6002 1 512 . 1 1 44 44 ASP HB2 H 1 2.556 0.02 . 2 . . . . . . . . 6002 1 513 . 1 1 44 44 ASP CG C 13 178.700 0.05 . 1 . . . . . . . . 6002 1 514 . 1 1 44 44 ASP C C 13 179.043 0.05 . 1 . . . . . . . . 6002 1 515 . 1 1 45 45 LEU N N 15 119.450 0.05 . 1 . . . . . . . . 6002 1 516 . 1 1 45 45 LEU H H 1 7.724 0.02 . 1 . . . . . . . . 6002 1 517 . 1 1 45 45 LEU CA C 13 57.354 0.05 . 1 . . . . . . . . 6002 1 518 . 1 1 45 45 LEU HA H 1 4.128 0.02 . 1 . . . . . . . . 6002 1 519 . 1 1 45 45 LEU CB C 13 40.998 0.05 . 1 . . . . . . . . 6002 1 520 . 1 1 45 45 LEU HB3 H 1 1.331 0.02 . 2 . . . . . . . . 6002 1 521 . 1 1 45 45 LEU HB2 H 1 2.296 0.02 . 2 . . . . . . . . 6002 1 522 . 1 1 45 45 LEU CG C 13 26.837 0.05 . 1 . . . . . . . . 6002 1 523 . 1 1 45 45 LEU HG H 1 2.198 0.02 . 1 . . . . . . . . 6002 1 524 . 1 1 45 45 LEU CD1 C 13 23.048 0.05 . 1 . . . . . . . . 6002 1 525 . 1 1 45 45 LEU HD11 H 1 1.190 0.02 . 2 . . . . . . . . 6002 1 526 . 1 1 45 45 LEU HD12 H 1 1.190 0.02 . 2 . . . . . . . . 6002 1 527 . 1 1 45 45 LEU HD13 H 1 1.190 0.02 . 2 . . . . . . . . 6002 1 528 . 1 1 45 45 LEU CD2 C 13 27.161 0.05 . 1 . . . . . . . . 6002 1 529 . 1 1 45 45 LEU HD21 H 1 1.319 0.02 . 2 . . . . . . . . 6002 1 530 . 1 1 45 45 LEU HD22 H 1 1.319 0.02 . 2 . . . . . . . . 6002 1 531 . 1 1 45 45 LEU HD23 H 1 1.319 0.02 . 2 . . . . . . . . 6002 1 532 . 1 1 45 45 LEU C C 13 178.732 0.05 . 1 . . . . . . . . 6002 1 533 . 1 1 46 46 ALA N N 15 122.811 0.05 . 1 . . . . . . . . 6002 1 534 . 1 1 46 46 ALA H H 1 8.180 0.02 . 1 . . . . . . . . 6002 1 535 . 1 1 46 46 ALA CA C 13 55.322 0.05 . 1 . . . . . . . . 6002 1 536 . 1 1 46 46 ALA HA H 1 3.971 0.02 . 1 . . . . . . . . 6002 1 537 . 1 1 46 46 ALA CB C 13 17.474 0.05 . 1 . . . . . . . . 6002 1 538 . 1 1 46 46 ALA HB1 H 1 1.540 0.02 . 1 . . . . . . . . 6002 1 539 . 1 1 46 46 ALA HB2 H 1 1.540 0.02 . 1 . . . . . . . . 6002 1 540 . 1 1 46 46 ALA HB3 H 1 1.540 0.02 . 1 . . . . . . . . 6002 1 541 . 1 1 46 46 ALA C C 13 182.082 0.05 . 1 . . . . . . . . 6002 1 542 . 1 1 47 47 SER N N 15 118.080 0.05 . 1 . . . . . . . . 6002 1 543 . 1 1 47 47 SER H H 1 8.199 0.02 . 1 . . . . . . . . 6002 1 544 . 1 1 47 47 SER CA C 13 61.214 0.05 . 1 . . . . . . . . 6002 1 545 . 1 1 47 47 SER HA H 1 4.288 0.02 . 1 . . . . . . . . 6002 1 546 . 1 1 47 47 SER CB C 13 62.420 0.05 . 1 . . . . . . . . 6002 1 547 . 1 1 47 47 SER HB3 H 1 4.017 0.02 . 2 . . . . . . . . 6002 1 548 . 1 1 47 47 SER HB2 H 1 4.067 0.02 . 2 . . . . . . . . 6002 1 549 . 1 1 47 47 SER C C 13 175.237 0.05 . 1 . . . . . . . . 6002 1 550 . 1 1 48 48 LEU N N 15 120.930 0.05 . 1 . . . . . . . . 6002 1 551 . 1 1 48 48 LEU H H 1 7.230 0.02 . 1 . . . . . . . . 6002 1 552 . 1 1 48 48 LEU CA C 13 54.763 0.05 . 1 . . . . . . . . 6002 1 553 . 1 1 48 48 LEU HA H 1 4.295 0.02 . 1 . . . . . . . . 6002 1 554 . 1 1 48 48 LEU CB C 13 42.844 0.05 . 1 . . . . . . . . 6002 1 555 . 1 1 48 48 LEU HB3 H 1 1.445 0.02 . 2 . . . . . . . . 6002 1 556 . 1 1 48 48 LEU HB2 H 1 1.841 0.02 . 2 . . . . . . . . 6002 1 557 . 1 1 48 48 LEU CG C 13 26.527 0.05 . 1 . . . . . . . . 6002 1 558 . 1 1 48 48 LEU HG H 1 1.602 0.02 . 1 . . . . . . . . 6002 1 559 . 1 1 48 48 LEU CD1 C 13 26.250 0.05 . 1 . . . . . . . . 6002 1 560 . 1 1 48 48 LEU HD11 H 1 0.734 0.02 . 2 . . . . . . . . 6002 1 561 . 1 1 48 48 LEU HD12 H 1 0.734 0.02 . 2 . . . . . . . . 6002 1 562 . 1 1 48 48 LEU HD13 H 1 0.734 0.02 . 2 . . . . . . . . 6002 1 563 . 1 1 48 48 LEU CD2 C 13 22.911 0.05 . 1 . . . . . . . . 6002 1 564 . 1 1 48 48 LEU HD21 H 1 0.836 0.02 . 2 . . . . . . . . 6002 1 565 . 1 1 48 48 LEU HD22 H 1 0.836 0.02 . 2 . . . . . . . . 6002 1 566 . 1 1 48 48 LEU HD23 H 1 0.836 0.02 . 2 . . . . . . . . 6002 1 567 . 1 1 48 48 LEU C C 13 175.913 0.05 . 1 . . . . . . . . 6002 1 568 . 1 1 49 49 LYS N N 15 110.960 0.05 . 1 . . . . . . . . 6002 1 569 . 1 1 49 49 LYS H H 1 7.887 0.02 . 1 . . . . . . . . 6002 1 570 . 1 1 49 49 LYS CA C 13 56.595 0.05 . 1 . . . . . . . . 6002 1 571 . 1 1 49 49 LYS HA H 1 3.645 0.02 . 1 . . . . . . . . 6002 1 572 . 1 1 49 49 LYS CB C 13 27.854 0.05 . 1 . . . . . . . . 6002 1 573 . 1 1 49 49 LYS HB3 H 1 2.032 0.02 . 2 . . . . . . . . 6002 1 574 . 1 1 49 49 LYS HB2 H 1 2.426 0.02 . 2 . . . . . . . . 6002 1 575 . 1 1 49 49 LYS CG C 13 24.746 0.05 . 1 . . . . . . . . 6002 1 576 . 1 1 49 49 LYS HG3 H 1 1.427 0.02 . 2 . . . . . . . . 6002 1 577 . 1 1 49 49 LYS HG2 H 1 1.356 0.02 . 2 . . . . . . . . 6002 1 578 . 1 1 49 49 LYS CD C 13 28.751 0.05 . 1 . . . . . . . . 6002 1 579 . 1 1 49 49 LYS HD3 H 1 1.799 0.02 . 2 . . . . . . . . 6002 1 580 . 1 1 49 49 LYS HD2 H 1 1.731 0.02 . 2 . . . . . . . . 6002 1 581 . 1 1 49 49 LYS CE C 13 42.011 0.05 . 1 . . . . . . . . 6002 1 582 . 1 1 49 49 LYS HE3 H 1 3.091 0.02 . 1 . . . . . . . . 6002 1 583 . 1 1 49 49 LYS HE2 H 1 3.091 0.02 . 1 . . . . . . . . 6002 1 584 . 1 1 49 49 LYS C C 13 174.867 0.05 . 1 . . . . . . . . 6002 1 585 . 1 1 50 50 ILE N N 15 118.890 0.05 . 1 . . . . . . . . 6002 1 586 . 1 1 50 50 ILE H H 1 6.800 0.02 . 1 . . . . . . . . 6002 1 587 . 1 1 50 50 ILE CA C 13 57.961 0.05 . 1 . . . . . . . . 6002 1 588 . 1 1 50 50 ILE HA H 1 3.124 0.02 . 1 . . . . . . . . 6002 1 589 . 1 1 50 50 ILE CB C 13 37.975 0.05 . 1 . . . . . . . . 6002 1 590 . 1 1 50 50 ILE HB H 1 1.409 0.02 . 1 . . . . . . . . 6002 1 591 . 1 1 50 50 ILE CG1 C 13 28.634 0.05 . 2 . . . . . . . . 6002 1 592 . 1 1 50 50 ILE HG13 H 1 1.074 0.02 . 1 . . . . . . . . 6002 1 593 . 1 1 50 50 ILE HG12 H 1 1.259 0.02 . 1 . . . . . . . . 6002 1 594 . 1 1 50 50 ILE CD1 C 13 13.517 0.05 . 1 . . . . . . . . 6002 1 595 . 1 1 50 50 ILE HD11 H 1 0.641 0.02 . 1 . . . . . . . . 6002 1 596 . 1 1 50 50 ILE HD12 H 1 0.641 0.02 . 1 . . . . . . . . 6002 1 597 . 1 1 50 50 ILE HD13 H 1 0.641 0.02 . 1 . . . . . . . . 6002 1 598 . 1 1 50 50 ILE CG2 C 13 17.238 0.05 . 1 . . . . . . . . 6002 1 599 . 1 1 50 50 ILE HG21 H 1 1.070 0.02 . 1 . . . . . . . . 6002 1 600 . 1 1 50 50 ILE HG22 H 1 1.070 0.02 . 1 . . . . . . . . 6002 1 601 . 1 1 50 50 ILE HG23 H 1 1.070 0.02 . 1 . . . . . . . . 6002 1 602 . 1 1 50 50 ILE C C 13 174.660 0.05 . 1 . . . . . . . . 6002 1 603 . 1 1 51 51 PRO CA C 13 63.622 0.05 . 1 . . . . . . . . 6002 1 604 . 1 1 51 51 PRO HA H 1 4.392 0.02 . 1 . . . . . . . . 6002 1 605 . 1 1 51 51 PRO CB C 13 32.672 0.05 . 1 . . . . . . . . 6002 1 606 . 1 1 51 51 PRO HB3 H 1 2.001 0.02 . 2 . . . . . . . . 6002 1 607 . 1 1 51 51 PRO HB2 H 1 2.642 0.02 . 2 . . . . . . . . 6002 1 608 . 1 1 51 51 PRO CG C 13 27.767 0.05 . 1 . . . . . . . . 6002 1 609 . 1 1 51 51 PRO HG3 H 1 2.225 0.02 . 2 . . . . . . . . 6002 1 610 . 1 1 51 51 PRO HG2 H 1 2.446 0.02 . 2 . . . . . . . . 6002 1 611 . 1 1 51 51 PRO CD C 13 51.629 0.05 . 1 . . . . . . . . 6002 1 612 . 1 1 51 51 PRO HD3 H 1 3.817 0.02 . 2 . . . . . . . . 6002 1 613 . 1 1 51 51 PRO HD2 H 1 3.485 0.02 . 2 . . . . . . . . 6002 1 614 . 1 1 51 51 PRO C C 13 177.373 0.05 . 1 . . . . . . . . 6002 1 615 . 1 1 52 52 GLU N N 15 125.540 0.05 . 1 . . . . . . . . 6002 1 616 . 1 1 52 52 GLU H H 1 9.160 0.02 . 1 . . . . . . . . 6002 1 617 . 1 1 52 52 GLU CA C 13 60.817 0.05 . 1 . . . . . . . . 6002 1 618 . 1 1 52 52 GLU HA H 1 3.606 0.02 . 1 . . . . . . . . 6002 1 619 . 1 1 52 52 GLU CB C 13 29.670 0.05 . 1 . . . . . . . . 6002 1 620 . 1 1 52 52 GLU HB3 H 1 2.058 0.02 . 2 . . . . . . . . 6002 1 621 . 1 1 52 52 GLU HB2 H 1 2.093 0.02 . 2 . . . . . . . . 6002 1 622 . 1 1 52 52 GLU CG C 13 36.058 0.05 . 1 . . . . . . . . 6002 1 623 . 1 1 52 52 GLU HG3 H 1 2.345 0.02 . 1 . . . . . . . . 6002 1 624 . 1 1 52 52 GLU HG2 H 1 2.345 0.02 . 1 . . . . . . . . 6002 1 625 . 1 1 52 52 GLU CD C 13 183.000 0.05 . 1 . . . . . . . . 6002 1 626 . 1 1 52 52 GLU C C 13 177.626 0.05 . 1 . . . . . . . . 6002 1 627 . 1 1 53 53 GLN N N 15 117.353 0.05 . 1 . . . . . . . . 6002 1 628 . 1 1 53 53 GLN H H 1 9.344 0.02 . 1 . . . . . . . . 6002 1 629 . 1 1 53 53 GLN CA C 13 58.087 0.05 . 1 . . . . . . . . 6002 1 630 . 1 1 53 53 GLN HA H 1 4.173 0.02 . 1 . . . . . . . . 6002 1 631 . 1 1 53 53 GLN CB C 13 27.250 0.05 . 1 . . . . . . . . 6002 1 632 . 1 1 53 53 GLN HB3 H 1 1.668 0.02 . 2 . . . . . . . . 6002 1 633 . 1 1 53 53 GLN HB2 H 1 1.911 0.02 . 2 . . . . . . . . 6002 1 634 . 1 1 53 53 GLN CG C 13 32.102 0.05 . 1 . . . . . . . . 6002 1 635 . 1 1 53 53 GLN HG3 H 1 1.744 0.02 . 2 . . . . . . . . 6002 1 636 . 1 1 53 53 GLN HG2 H 1 1.416 0.02 . 2 . . . . . . . . 6002 1 637 . 1 1 53 53 GLN CD C 13 180.200 0.05 . 1 . . . . . . . . 6002 1 638 . 1 1 53 53 GLN NE2 N 15 113.170 0.05 . 1 . . . . . . . . 6002 1 639 . 1 1 53 53 GLN HE21 H 1 7.350 0.02 . 2 . . . . . . . . 6002 1 640 . 1 1 53 53 GLN HE22 H 1 6.981 0.02 . 2 . . . . . . . . 6002 1 641 . 1 1 53 53 GLN C C 13 176.466 0.05 . 1 . . . . . . . . 6002 1 642 . 1 1 54 54 PHE N N 15 117.580 0.05 . 1 . . . . . . . . 6002 1 643 . 1 1 54 54 PHE H H 1 7.727 0.02 . 1 . . . . . . . . 6002 1 644 . 1 1 54 54 PHE CA C 13 57.673 0.05 . 1 . . . . . . . . 6002 1 645 . 1 1 54 54 PHE HA H 1 5.017 0.02 . 1 . . . . . . . . 6002 1 646 . 1 1 54 54 PHE CB C 13 41.582 0.05 . 1 . . . . . . . . 6002 1 647 . 1 1 54 54 PHE HB3 H 1 2.636 0.02 . 2 . . . . . . . . 6002 1 648 . 1 1 54 54 PHE HB2 H 1 3.673 0.02 . 2 . . . . . . . . 6002 1 649 . 1 1 54 54 PHE HD1 H 1 7.302 0.02 . 1 . . . . . . . . 6002 1 650 . 1 1 54 54 PHE HD2 H 1 7.302 0.02 . 1 . . . . . . . . 6002 1 651 . 1 1 54 54 PHE C C 13 176.040 0.05 . 1 . . . . . . . . 6002 1 652 . 1 1 55 55 ARG N N 15 119.100 0.05 . 1 . . . . . . . . 6002 1 653 . 1 1 55 55 ARG H H 1 7.776 0.02 . 1 . . . . . . . . 6002 1 654 . 1 1 55 55 ARG CA C 13 61.554 0.05 . 1 . . . . . . . . 6002 1 655 . 1 1 55 55 ARG HA H 1 3.823 0.02 . 1 . . . . . . . . 6002 1 656 . 1 1 55 55 ARG CB C 13 30.664 0.05 . 1 . . . . . . . . 6002 1 657 . 1 1 55 55 ARG HB3 H 1 1.946 0.02 . 1 . . . . . . . . 6002 1 658 . 1 1 55 55 ARG HB2 H 1 1.946 0.02 . 1 . . . . . . . . 6002 1 659 . 1 1 55 55 ARG CG C 13 28.809 0.05 . 1 . . . . . . . . 6002 1 660 . 1 1 55 55 ARG HG3 H 1 1.885 0.02 . 2 . . . . . . . . 6002 1 661 . 1 1 55 55 ARG HG2 H 1 1.379 0.02 . 2 . . . . . . . . 6002 1 662 . 1 1 55 55 ARG CD C 13 43.871 0.05 . 1 . . . . . . . . 6002 1 663 . 1 1 55 55 ARG HD3 H 1 3.195 0.02 . 1 . . . . . . . . 6002 1 664 . 1 1 55 55 ARG HD2 H 1 3.195 0.02 . 1 . . . . . . . . 6002 1 665 . 1 1 55 55 ARG C C 13 176.980 0.05 . 1 . . . . . . . . 6002 1 666 . 1 1 56 56 HIS N N 15 118.220 0.05 . 1 . . . . . . . . 6002 1 667 . 1 1 56 56 HIS H H 1 8.797 0.02 . 1 . . . . . . . . 6002 1 668 . 1 1 56 56 HIS CA C 13 60.666 0.05 . 1 . . . . . . . . 6002 1 669 . 1 1 56 56 HIS HA H 1 4.516 0.02 . 1 . . . . . . . . 6002 1 670 . 1 1 56 56 HIS CB C 13 29.494 0.05 . 1 . . . . . . . . 6002 1 671 . 1 1 56 56 HIS HB3 H 1 3.282 0.02 . 2 . . . . . . . . 6002 1 672 . 1 1 56 56 HIS HB2 H 1 3.351 0.02 . 2 . . . . . . . . 6002 1 673 . 1 1 56 56 HIS CD2 C 13 118.270 0.05 . 1 . . . . . . . . 6002 1 674 . 1 1 56 56 HIS HD2 H 1 7.277 0.02 . 3 . . . . . . . . 6002 1 675 . 1 1 56 56 HIS NE2 N 15 170.720 0.05 . 1 . . . . . . . . 6002 1 676 . 1 1 56 56 HIS CE1 C 13 137.790 0.05 . 1 . . . . . . . . 6002 1 677 . 1 1 56 56 HIS HE1 H 1 8.152 0.02 . 3 . . . . . . . . 6002 1 678 . 1 1 56 56 HIS ND1 N 15 219.700 0.05 . 1 . . . . . . . . 6002 1 679 . 1 1 56 56 HIS C C 13 177.229 0.05 . 1 . . . . . . . . 6002 1 680 . 1 1 57 57 ALA N N 15 122.923 0.05 . 1 . . . . . . . . 6002 1 681 . 1 1 57 57 ALA H H 1 8.366 0.02 . 1 . . . . . . . . 6002 1 682 . 1 1 57 57 ALA CA C 13 54.850 0.05 . 1 . . . . . . . . 6002 1 683 . 1 1 57 57 ALA HA H 1 4.232 0.02 . 1 . . . . . . . . 6002 1 684 . 1 1 57 57 ALA CB C 13 18.180 0.05 . 1 . . . . . . . . 6002 1 685 . 1 1 57 57 ALA HB1 H 1 1.612 0.02 . 1 . . . . . . . . 6002 1 686 . 1 1 57 57 ALA HB2 H 1 1.612 0.02 . 1 . . . . . . . . 6002 1 687 . 1 1 57 57 ALA HB3 H 1 1.612 0.02 . 1 . . . . . . . . 6002 1 688 . 1 1 57 57 ALA C C 13 180.950 0.05 . 1 . . . . . . . . 6002 1 689 . 1 1 58 58 ILE N N 15 118.850 0.05 . 1 . . . . . . . . 6002 1 690 . 1 1 58 58 ILE H H 1 8.060 0.02 . 1 . . . . . . . . 6002 1 691 . 1 1 58 58 ILE CA C 13 65.336 0.05 . 1 . . . . . . . . 6002 1 692 . 1 1 58 58 ILE HA H 1 3.756 0.02 . 1 . . . . . . . . 6002 1 693 . 1 1 58 58 ILE CB C 13 38.256 0.05 . 1 . . . . . . . . 6002 1 694 . 1 1 58 58 ILE HB H 1 2.027 0.02 . 1 . . . . . . . . 6002 1 695 . 1 1 58 58 ILE CG1 C 13 30.125 0.05 . 2 . . . . . . . . 6002 1 696 . 1 1 58 58 ILE HG13 H 1 0.812 0.02 . 1 . . . . . . . . 6002 1 697 . 1 1 58 58 ILE HG12 H 1 2.447 0.02 . 1 . . . . . . . . 6002 1 698 . 1 1 58 58 ILE CD1 C 13 14.960 0.05 . 1 . . . . . . . . 6002 1 699 . 1 1 58 58 ILE HD11 H 1 1.175 0.02 . 1 . . . . . . . . 6002 1 700 . 1 1 58 58 ILE HD12 H 1 1.175 0.02 . 1 . . . . . . . . 6002 1 701 . 1 1 58 58 ILE HD13 H 1 1.175 0.02 . 1 . . . . . . . . 6002 1 702 . 1 1 58 58 ILE CG2 C 13 17.919 0.05 . 1 . . . . . . . . 6002 1 703 . 1 1 58 58 ILE HG21 H 1 1.232 0.02 . 1 . . . . . . . . 6002 1 704 . 1 1 58 58 ILE HG22 H 1 1.232 0.02 . 1 . . . . . . . . 6002 1 705 . 1 1 58 58 ILE HG23 H 1 1.232 0.02 . 1 . . . . . . . . 6002 1 706 . 1 1 58 58 ILE C C 13 176.960 0.05 . 1 . . . . . . . . 6002 1 707 . 1 1 59 59 TRP N N 15 122.702 0.05 . 1 . . . . . . . . 6002 1 708 . 1 1 59 59 TRP H H 1 8.898 0.02 . 1 . . . . . . . . 6002 1 709 . 1 1 59 59 TRP CA C 13 61.017 0.05 . 1 . . . . . . . . 6002 1 710 . 1 1 59 59 TRP HA H 1 4.494 0.02 . 1 . . . . . . . . 6002 1 711 . 1 1 59 59 TRP CB C 13 29.230 0.05 . 1 . . . . . . . . 6002 1 712 . 1 1 59 59 TRP HB3 H 1 3.362 0.02 . 2 . . . . . . . . 6002 1 713 . 1 1 59 59 TRP HB2 H 1 3.574 0.02 . 2 . . . . . . . . 6002 1 714 . 1 1 59 59 TRP CD1 C 13 125.325 0.05 . 3 . . . . . . . . 6002 1 715 . 1 1 59 59 TRP HD1 H 1 7.214 0.02 . 1 . . . . . . . . 6002 1 716 . 1 1 59 59 TRP NE1 N 15 130.430 0.05 . 1 . . . . . . . . 6002 1 717 . 1 1 59 59 TRP HE1 H 1 10.369 0.02 . 3 . . . . . . . . 6002 1 718 . 1 1 59 59 TRP CZ2 C 13 114.009 0.05 . 3 . . . . . . . . 6002 1 719 . 1 1 59 59 TRP HZ2 H 1 7.637 0.02 . 3 . . . . . . . . 6002 1 720 . 1 1 59 59 TRP CH2 C 13 123.694 0.05 . 1 . . . . . . . . 6002 1 721 . 1 1 59 59 TRP HH2 H 1 7.383 0.02 . 1 . . . . . . . . 6002 1 722 . 1 1 59 59 TRP CZ3 C 13 121.080 0.05 . 3 . . . . . . . . 6002 1 723 . 1 1 59 59 TRP HZ3 H 1 7.324 0.02 . 3 . . . . . . . . 6002 1 724 . 1 1 59 59 TRP CE3 C 13 119.940 0.05 . 3 . . . . . . . . 6002 1 725 . 1 1 59 59 TRP HE3 H 1 7.527 0.02 . 3 . . . . . . . . 6002 1 726 . 1 1 59 59 TRP C C 13 177.116 0.05 . 1 . . . . . . . . 6002 1 727 . 1 1 60 60 LYS N N 15 118.390 0.05 . 1 . . . . . . . . 6002 1 728 . 1 1 60 60 LYS H H 1 8.726 0.02 . 1 . . . . . . . . 6002 1 729 . 1 1 60 60 LYS CA C 13 58.757 0.05 . 1 . . . . . . . . 6002 1 730 . 1 1 60 60 LYS HA H 1 3.617 0.02 . 1 . . . . . . . . 6002 1 731 . 1 1 60 60 LYS CB C 13 31.335 0.05 . 1 . . . . . . . . 6002 1 732 . 1 1 60 60 LYS HB3 H 1 1.862 0.02 . 2 . . . . . . . . 6002 1 733 . 1 1 60 60 LYS HB2 H 1 1.954 0.02 . 2 . . . . . . . . 6002 1 734 . 1 1 60 60 LYS CG C 13 24.741 0.05 . 1 . . . . . . . . 6002 1 735 . 1 1 60 60 LYS HG3 H 1 1.422 0.02 . 2 . . . . . . . . 6002 1 736 . 1 1 60 60 LYS HG2 H 1 1.479 0.02 . 2 . . . . . . . . 6002 1 737 . 1 1 60 60 LYS CD C 13 28.260 0.05 . 1 . . . . . . . . 6002 1 738 . 1 1 60 60 LYS HD3 H 1 1.652 0.02 . 2 . . . . . . . . 6002 1 739 . 1 1 60 60 LYS HD2 H 1 1.748 0.02 . 2 . . . . . . . . 6002 1 740 . 1 1 60 60 LYS CE C 13 41.753 0.05 . 1 . . . . . . . . 6002 1 741 . 1 1 60 60 LYS HE3 H 1 3.053 0.02 . 1 . . . . . . . . 6002 1 742 . 1 1 60 60 LYS HE2 H 1 3.053 0.02 . 1 . . . . . . . . 6002 1 743 . 1 1 60 60 LYS C C 13 178.574 0.05 . 1 . . . . . . . . 6002 1 744 . 1 1 61 61 GLY N N 15 107.060 0.05 . 1 . . . . . . . . 6002 1 745 . 1 1 61 61 GLY H H 1 7.987 0.02 . 1 . . . . . . . . 6002 1 746 . 1 1 61 61 GLY CA C 13 47.384 0.05 . 1 . . . . . . . . 6002 1 747 . 1 1 61 61 GLY HA3 H 1 3.835 0.02 . 2 . . . . . . . . 6002 1 748 . 1 1 61 61 GLY HA2 H 1 4.146 0.02 . 2 . . . . . . . . 6002 1 749 . 1 1 61 61 GLY C C 13 177.090 0.05 . 1 . . . . . . . . 6002 1 750 . 1 1 62 62 ILE N N 15 127.640 0.05 . 1 . . . . . . . . 6002 1 751 . 1 1 62 62 ILE H H 1 8.740 0.02 . 1 . . . . . . . . 6002 1 752 . 1 1 62 62 ILE CA C 13 66.287 0.05 . 1 . . . . . . . . 6002 1 753 . 1 1 62 62 ILE HA H 1 3.593 0.02 . 1 . . . . . . . . 6002 1 754 . 1 1 62 62 ILE CB C 13 37.713 0.05 . 1 . . . . . . . . 6002 1 755 . 1 1 62 62 ILE HB H 1 2.236 0.02 . 1 . . . . . . . . 6002 1 756 . 1 1 62 62 ILE CG1 C 13 29.501 0.05 . 2 . . . . . . . . 6002 1 757 . 1 1 62 62 ILE HG13 H 1 0.697 0.02 . 1 . . . . . . . . 6002 1 758 . 1 1 62 62 ILE HG12 H 1 2.181 0.02 . 1 . . . . . . . . 6002 1 759 . 1 1 62 62 ILE CD1 C 13 14.345 0.05 . 1 . . . . . . . . 6002 1 760 . 1 1 62 62 ILE HD11 H 1 1.109 0.02 . 1 . . . . . . . . 6002 1 761 . 1 1 62 62 ILE HD12 H 1 1.109 0.02 . 1 . . . . . . . . 6002 1 762 . 1 1 62 62 ILE HD13 H 1 1.109 0.02 . 1 . . . . . . . . 6002 1 763 . 1 1 62 62 ILE CG2 C 13 17.926 0.05 . 1 . . . . . . . . 6002 1 764 . 1 1 62 62 ILE HG21 H 1 0.994 0.02 . 1 . . . . . . . . 6002 1 765 . 1 1 62 62 ILE HG22 H 1 0.994 0.02 . 1 . . . . . . . . 6002 1 766 . 1 1 62 62 ILE HG23 H 1 0.994 0.02 . 1 . . . . . . . . 6002 1 767 . 1 1 62 62 ILE C C 13 177.656 0.05 . 1 . . . . . . . . 6002 1 768 . 1 1 63 63 LEU N N 15 122.780 0.05 . 1 . . . . . . . . 6002 1 769 . 1 1 63 63 LEU H H 1 8.357 0.02 . 1 . . . . . . . . 6002 1 770 . 1 1 63 63 LEU CA C 13 57.998 0.05 . 1 . . . . . . . . 6002 1 771 . 1 1 63 63 LEU HA H 1 3.767 0.02 . 1 . . . . . . . . 6002 1 772 . 1 1 63 63 LEU CB C 13 40.856 0.05 . 1 . . . . . . . . 6002 1 773 . 1 1 63 63 LEU HB3 H 1 1.333 0.02 . 2 . . . . . . . . 6002 1 774 . 1 1 63 63 LEU HB2 H 1 1.489 0.02 . 2 . . . . . . . . 6002 1 775 . 1 1 63 63 LEU CG C 13 25.980 0.05 . 1 . . . . . . . . 6002 1 776 . 1 1 63 63 LEU HG H 1 0.985 0.02 . 1 . . . . . . . . 6002 1 777 . 1 1 63 63 LEU CD1 C 13 22.681 0.05 . 1 . . . . . . . . 6002 1 778 . 1 1 63 63 LEU HD11 H 1 0.576 0.02 . 2 . . . . . . . . 6002 1 779 . 1 1 63 63 LEU HD12 H 1 0.576 0.02 . 2 . . . . . . . . 6002 1 780 . 1 1 63 63 LEU HD13 H 1 0.576 0.02 . 2 . . . . . . . . 6002 1 781 . 1 1 63 63 LEU CD2 C 13 24.047 0.05 . 1 . . . . . . . . 6002 1 782 . 1 1 63 63 LEU HD21 H 1 0.339 0.02 . 2 . . . . . . . . 6002 1 783 . 1 1 63 63 LEU HD22 H 1 0.339 0.02 . 2 . . . . . . . . 6002 1 784 . 1 1 63 63 LEU HD23 H 1 0.339 0.02 . 2 . . . . . . . . 6002 1 785 . 1 1 63 63 LEU C C 13 180.197 0.05 . 1 . . . . . . . . 6002 1 786 . 1 1 64 64 ASP N N 15 120.597 0.05 . 1 . . . . . . . . 6002 1 787 . 1 1 64 64 ASP H H 1 8.629 0.02 . 1 . . . . . . . . 6002 1 788 . 1 1 64 64 ASP CA C 13 56.892 0.05 . 1 . . . . . . . . 6002 1 789 . 1 1 64 64 ASP HA H 1 4.439 0.02 . 1 . . . . . . . . 6002 1 790 . 1 1 64 64 ASP CB C 13 40.136 0.05 . 1 . . . . . . . . 6002 1 791 . 1 1 64 64 ASP HB3 H 1 2.719 0.02 . 2 . . . . . . . . 6002 1 792 . 1 1 64 64 ASP HB2 H 1 2.856 0.02 . 2 . . . . . . . . 6002 1 793 . 1 1 64 64 ASP CG C 13 178.800 0.05 . 1 . . . . . . . . 6002 1 794 . 1 1 64 64 ASP C C 13 178.554 0.05 . 1 . . . . . . . . 6002 1 795 . 1 1 65 65 HIS N N 15 121.660 0.05 . 1 . . . . . . . . 6002 1 796 . 1 1 65 65 HIS H H 1 7.988 0.02 . 1 . . . . . . . . 6002 1 797 . 1 1 65 65 HIS CA C 13 59.910 0.05 . 1 . . . . . . . . 6002 1 798 . 1 1 65 65 HIS HA H 1 4.314 0.02 . 1 . . . . . . . . 6002 1 799 . 1 1 65 65 HIS CB C 13 29.906 0.05 . 1 . . . . . . . . 6002 1 800 . 1 1 65 65 HIS HB3 H 1 3.201 0.02 . 2 . . . . . . . . 6002 1 801 . 1 1 65 65 HIS HB2 H 1 3.441 0.02 . 2 . . . . . . . . 6002 1 802 . 1 1 65 65 HIS CD2 C 13 118.330 0.05 . 1 . . . . . . . . 6002 1 803 . 1 1 65 65 HIS HD2 H 1 6.790 0.02 . 3 . . . . . . . . 6002 1 804 . 1 1 65 65 HIS NE2 N 15 176.980 0.05 . 1 . . . . . . . . 6002 1 805 . 1 1 65 65 HIS CE1 C 13 136.760 0.05 . 1 . . . . . . . . 6002 1 806 . 1 1 65 65 HIS HE1 H 1 7.366 0.02 . 3 . . . . . . . . 6002 1 807 . 1 1 65 65 HIS ND1 N 15 229.140 0.05 . 1 . . . . . . . . 6002 1 808 . 1 1 65 65 HIS C C 13 177.315 0.05 . 1 . . . . . . . . 6002 1 809 . 1 1 66 66 ARG N N 15 120.310 0.05 . 1 . . . . . . . . 6002 1 810 . 1 1 66 66 ARG H H 1 8.587 0.02 . 1 . . . . . . . . 6002 1 811 . 1 1 66 66 ARG CA C 13 58.902 0.05 . 1 . . . . . . . . 6002 1 812 . 1 1 66 66 ARG HA H 1 3.953 0.02 . 1 . . . . . . . . 6002 1 813 . 1 1 66 66 ARG CB C 13 30.534 0.05 . 1 . . . . . . . . 6002 1 814 . 1 1 66 66 ARG HB3 H 1 2.059 0.02 . 1 . . . . . . . . 6002 1 815 . 1 1 66 66 ARG HB2 H 1 2.059 0.02 . 1 . . . . . . . . 6002 1 816 . 1 1 66 66 ARG CG C 13 27.191 0.05 . 1 . . . . . . . . 6002 1 817 . 1 1 66 66 ARG HG3 H 1 1.710 0.02 . 1 . . . . . . . . 6002 1 818 . 1 1 66 66 ARG HG2 H 1 1.710 0.02 . 1 . . . . . . . . 6002 1 819 . 1 1 66 66 ARG CD C 13 43.983 0.05 . 1 . . . . . . . . 6002 1 820 . 1 1 66 66 ARG HD3 H 1 3.234 0.02 . 2 . . . . . . . . 6002 1 821 . 1 1 66 66 ARG HD2 H 1 3.300 0.02 . 2 . . . . . . . . 6002 1 822 . 1 1 66 66 ARG C C 13 178.324 0.05 . 1 . . . . . . . . 6002 1 823 . 1 1 67 67 GLN N N 15 118.380 0.05 . 1 . . . . . . . . 6002 1 824 . 1 1 67 67 GLN H H 1 8.087 0.02 . 1 . . . . . . . . 6002 1 825 . 1 1 67 67 GLN CA C 13 57.529 0.05 . 1 . . . . . . . . 6002 1 826 . 1 1 67 67 GLN HA H 1 4.147 0.02 . 1 . . . . . . . . 6002 1 827 . 1 1 67 67 GLN CB C 13 28.424 0.05 . 1 . . . . . . . . 6002 1 828 . 1 1 67 67 GLN HB3 H 1 2.191 0.02 . 1 . . . . . . . . 6002 1 829 . 1 1 67 67 GLN HB2 H 1 2.191 0.02 . 1 . . . . . . . . 6002 1 830 . 1 1 67 67 GLN CG C 13 33.915 0.05 . 1 . . . . . . . . 6002 1 831 . 1 1 67 67 GLN HG3 H 1 2.532 0.02 . 2 . . . . . . . . 6002 1 832 . 1 1 67 67 GLN HG2 H 1 2.438 0.02 . 2 . . . . . . . . 6002 1 833 . 1 1 67 67 GLN CD C 13 180.400 0.05 . 1 . . . . . . . . 6002 1 834 . 1 1 67 67 GLN NE2 N 15 112.880 0.05 . 1 . . . . . . . . 6002 1 835 . 1 1 67 67 GLN HE21 H 1 7.531 0.02 . 2 . . . . . . . . 6002 1 836 . 1 1 67 67 GLN HE22 H 1 6.899 0.02 . 2 . . . . . . . . 6002 1 837 . 1 1 67 67 GLN C C 13 177.261 0.05 . 1 . . . . . . . . 6002 1 838 . 1 1 68 68 LEU N N 15 120.540 0.05 . 1 . . . . . . . . 6002 1 839 . 1 1 68 68 LEU H H 1 7.774 0.02 . 1 . . . . . . . . 6002 1 840 . 1 1 68 68 LEU CA C 13 56.167 0.05 . 1 . . . . . . . . 6002 1 841 . 1 1 68 68 LEU HA H 1 4.184 0.02 . 1 . . . . . . . . 6002 1 842 . 1 1 68 68 LEU CB C 13 42.016 0.05 . 1 . . . . . . . . 6002 1 843 . 1 1 68 68 LEU HB3 H 1 1.407 0.02 . 2 . . . . . . . . 6002 1 844 . 1 1 68 68 LEU HB2 H 1 1.664 0.02 . 2 . . . . . . . . 6002 1 845 . 1 1 68 68 LEU HG H 1 0.922 0.02 . 1 . . . . . . . . 6002 1 846 . 1 1 68 68 LEU CD1 C 13 23.290 0.05 . 1 . . . . . . . . 6002 1 847 . 1 1 68 68 LEU HD11 H 1 0.843 0.02 . 2 . . . . . . . . 6002 1 848 . 1 1 68 68 LEU HD12 H 1 0.843 0.02 . 2 . . . . . . . . 6002 1 849 . 1 1 68 68 LEU HD13 H 1 0.843 0.02 . 2 . . . . . . . . 6002 1 850 . 1 1 68 68 LEU CD2 C 13 24.651 0.05 . 1 . . . . . . . . 6002 1 851 . 1 1 68 68 LEU HD21 H 1 0.876 0.02 . 2 . . . . . . . . 6002 1 852 . 1 1 68 68 LEU HD22 H 1 0.876 0.02 . 2 . . . . . . . . 6002 1 853 . 1 1 68 68 LEU HD23 H 1 0.876 0.02 . 2 . . . . . . . . 6002 1 854 . 1 1 68 68 LEU C C 13 177.908 0.05 . 1 . . . . . . . . 6002 1 855 . 1 1 69 69 HIS N N 15 117.480 0.05 . 1 . . . . . . . . 6002 1 856 . 1 1 69 69 HIS H H 1 7.851 0.02 . 1 . . . . . . . . 6002 1 857 . 1 1 69 69 HIS CA C 13 56.107 0.05 . 1 . . . . . . . . 6002 1 858 . 1 1 69 69 HIS HA H 1 4.571 0.02 . 1 . . . . . . . . 6002 1 859 . 1 1 69 69 HIS CB C 13 29.315 0.05 . 1 . . . . . . . . 6002 1 860 . 1 1 69 69 HIS HB3 H 1 2.923 0.02 . 2 . . . . . . . . 6002 1 861 . 1 1 69 69 HIS HB2 H 1 3.289 0.02 . 2 . . . . . . . . 6002 1 862 . 1 1 69 69 HIS CD2 C 13 120.040 0.05 . 1 . . . . . . . . 6002 1 863 . 1 1 69 69 HIS HD2 H 1 7.027 0.02 . 3 . . . . . . . . 6002 1 864 . 1 1 69 69 HIS NE2 N 15 180.920 0.05 . 1 . . . . . . . . 6002 1 865 . 1 1 69 69 HIS CE1 C 13 136.080 0.05 . 1 . . . . . . . . 6002 1 866 . 1 1 69 69 HIS HE1 H 1 8.175 0.02 . 3 . . . . . . . . 6002 1 867 . 1 1 69 69 HIS ND1 N 15 188.600 0.05 . 1 . . . . . . . . 6002 1 868 . 1 1 69 69 HIS C C 13 175.190 0.05 . 1 . . . . . . . . 6002 1 869 . 1 1 70 70 GLU N N 15 121.450 0.05 . 1 . . . . . . . . 6002 1 870 . 1 1 70 70 GLU H H 1 8.107 0.02 . 1 . . . . . . . . 6002 1 871 . 1 1 70 70 GLU CA C 13 57.003 0.05 . 1 . . . . . . . . 6002 1 872 . 1 1 70 70 GLU HA H 1 4.227 0.02 . 1 . . . . . . . . 6002 1 873 . 1 1 70 70 GLU CB C 13 29.692 0.05 . 1 . . . . . . . . 6002 1 874 . 1 1 70 70 GLU HB3 H 1 1.975 0.02 . 1 . . . . . . . . 6002 1 875 . 1 1 70 70 GLU HB2 H 1 1.975 0.02 . 1 . . . . . . . . 6002 1 876 . 1 1 70 70 GLU CG C 13 36.028 0.05 . 1 . . . . . . . . 6002 1 877 . 1 1 70 70 GLU HG3 H 1 2.222 0.02 . 2 . . . . . . . . 6002 1 878 . 1 1 70 70 GLU HG2 H 1 2.105 0.02 . 2 . . . . . . . . 6002 1 879 . 1 1 70 70 GLU CD C 13 183.600 0.05 . 1 . . . . . . . . 6002 1 880 . 1 1 70 70 GLU C C 13 176.510 0.05 . 1 . . . . . . . . 6002 1 881 . 1 1 71 71 PHE N N 15 121.280 0.05 . 1 . . . . . . . . 6002 1 882 . 1 1 71 71 PHE H H 1 8.286 0.02 . 1 . . . . . . . . 6002 1 883 . 1 1 71 71 PHE CA C 13 57.614 0.05 . 1 . . . . . . . . 6002 1 884 . 1 1 71 71 PHE HA H 1 4.651 0.02 . 1 . . . . . . . . 6002 1 885 . 1 1 71 71 PHE CB C 13 39.144 0.05 . 1 . . . . . . . . 6002 1 886 . 1 1 71 71 PHE HB3 H 1 3.101 0.02 . 2 . . . . . . . . 6002 1 887 . 1 1 71 71 PHE HB2 H 1 3.238 0.02 . 2 . . . . . . . . 6002 1 888 . 1 1 71 71 PHE HD1 H 1 7.320 0.02 . 1 . . . . . . . . 6002 1 889 . 1 1 71 71 PHE HD2 H 1 7.320 0.02 . 1 . . . . . . . . 6002 1 890 . 1 1 71 71 PHE C C 13 175.691 0.05 . 1 . . . . . . . . 6002 1 891 . 1 1 72 72 ALA N N 15 126.250 0.05 . 1 . . . . . . . . 6002 1 892 . 1 1 72 72 ALA H H 1 8.187 0.02 . 1 . . . . . . . . 6002 1 893 . 1 1 72 72 ALA CA C 13 52.160 0.05 . 1 . . . . . . . . 6002 1 894 . 1 1 72 72 ALA HA H 1 4.361 0.02 . 1 . . . . . . . . 6002 1 895 . 1 1 72 72 ALA CB C 13 19.110 0.05 . 1 . . . . . . . . 6002 1 896 . 1 1 72 72 ALA HB1 H 1 1.448 0.02 . 1 . . . . . . . . 6002 1 897 . 1 1 72 72 ALA HB2 H 1 1.448 0.02 . 1 . . . . . . . . 6002 1 898 . 1 1 72 72 ALA HB3 H 1 1.448 0.02 . 1 . . . . . . . . 6002 1 899 . 1 1 72 72 ALA C C 13 177.082 0.05 . 1 . . . . . . . . 6002 1 900 . 1 1 73 73 ALA N N 15 124.380 0.05 . 1 . . . . . . . . 6002 1 901 . 1 1 73 73 ALA H H 1 8.230 0.02 . 1 . . . . . . . . 6002 1 902 . 1 1 73 73 ALA CA C 13 52.100 0.05 . 1 . . . . . . . . 6002 1 903 . 1 1 73 73 ALA HA H 1 4.381 0.02 . 1 . . . . . . . . 6002 1 904 . 1 1 73 73 ALA CB C 13 19.170 0.05 . 1 . . . . . . . . 6002 1 905 . 1 1 73 73 ALA HB1 H 1 1.503 0.02 . 1 . . . . . . . . 6002 1 906 . 1 1 73 73 ALA HB2 H 1 1.503 0.02 . 1 . . . . . . . . 6002 1 907 . 1 1 73 73 ALA HB3 H 1 1.503 0.02 . 1 . . . . . . . . 6002 1 908 . 1 1 73 73 ALA C C 13 177.278 0.05 . 1 . . . . . . . . 6002 1 909 . 1 1 74 74 ALA N N 15 124.950 0.05 . 1 . . . . . . . . 6002 1 910 . 1 1 74 74 ALA H H 1 8.313 0.02 . 1 . . . . . . . . 6002 1 911 . 1 1 74 74 ALA CA C 13 52.210 0.05 . 1 . . . . . . . . 6002 1 912 . 1 1 74 74 ALA HA H 1 4.460 0.02 . 1 . . . . . . . . 6002 1 913 . 1 1 74 74 ALA CB C 13 19.180 0.05 . 1 . . . . . . . . 6002 1 914 . 1 1 74 74 ALA HB1 H 1 1.510 0.02 . 1 . . . . . . . . 6002 1 915 . 1 1 74 74 ALA HB2 H 1 1.510 0.02 . 1 . . . . . . . . 6002 1 916 . 1 1 74 74 ALA HB3 H 1 1.510 0.02 . 1 . . . . . . . . 6002 1 917 . 1 1 74 74 ALA C C 13 176.800 0.05 . 1 . . . . . . . . 6002 1 918 . 1 1 75 75 SER N N 15 121.860 0.05 . 1 . . . . . . . . 6002 1 919 . 1 1 75 75 SER H H 1 7.984 0.02 . 1 . . . . . . . . 6002 1 920 . 1 1 75 75 SER CA C 13 59.667 0.05 . 1 . . . . . . . . 6002 1 921 . 1 1 75 75 SER HA H 1 4.311 0.02 . 1 . . . . . . . . 6002 1 922 . 1 1 75 75 SER CB C 13 64.753 0.05 . 1 . . . . . . . . 6002 1 923 . 1 1 75 75 SER HB3 H 1 3.938 0.02 . 1 . . . . . . . . 6002 1 924 . 1 1 75 75 SER HB2 H 1 3.938 0.02 . 1 . . . . . . . . 6002 1 925 . 1 1 75 75 SER C C 13 178.560 0.05 . 1 . . . . . . . . 6002 1 stop_ save_