data_16521 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16521 _Entry.Title ; NMR solution structure of CV_2116 from Chromobacterium violaceum.Northeast Structural Genomics Consortium Target CvT4(1-82) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-24 _Entry.Accession_date 2009-09-24 _Entry.Last_release_date 2014-03-04 _Entry.Original_release_date 2014-03-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details 'NMR solution structure of CV_2116 from Chromobacterium violaceum' _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 Yunhuang Yang . . . 16521 2 Theresa Ramelot . A. . 16521 3 John Cort . R. . 16521 4 Maite Garcia . . . 16521 5 Adelinda Yee . . . 16521 6 Cheryl Arrowsmith . H. . 16521 7 Gaetano Montelio . T. . 16521 8 Michael Kennedy . A. . 16521 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 16521 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'uncharacterized protein' . 16521 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16521 spectral_peak_list 4 16521 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 371 16521 '15N chemical shifts' 87 16521 '1H chemical shifts' 589 16521 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-03-04 2009-09-24 original author . 16521 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16521 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR solution structure of CV_2116 from Chromobacterium violaceum. Northeast Structural Genomics Consortium Target CvT4(1-82)' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yunhuang Yang . . . 16521 1 2 Theresa Ramelot . A. . 16521 1 3 John Cort . R. . 16521 1 4 Maite Garcia . . . 16521 1 5 Adelinda Yee . . . 16521 1 6 Cheryl Arrowsmith . H. . 16521 1 7 Gaetano Montelione . T. . 16521 1 8 Michael Kennedy . A. . 16521 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Chromobacterium violaceum' 16521 1 CV_2116 16521 1 'NMR structure' 16521 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16521 _Assembly.ID 1 _Assembly.Name CV_2116 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $CV_2116 A . yes native no no . . . 16521 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CV_2116 _Entity.Sf_category entity _Entity.Sf_framecode CV_2116 _Entity.Entry_ID 16521 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CV_2116 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MNVAHYRGYEIEPGHQYRDD IRKYVPYALIRKVGVPDRTP IPTTYPEFYDLEADAERVSI ACAKIIIDSHLDRHDQGLAD LG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9399.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes SWS Q7NW74 . CV_2116 . . . . . . . . . . . . . . 16521 1 2 no PDB 2KON . "Nmr Solution Structure Of Cv_2116 From Chromobacterium Violaceum. Northeast Structural Genomics Consortium Target Cvt4(1-82)" . . . . . 100.00 82 100.00 100.00 1.75e-51 . . . . 16521 1 3 no GB AAQ59789 . "hypothetical protein CV_2116 [Chromobacterium violaceum ATCC 12472]" . . . . . 100.00 82 98.78 98.78 9.38e-51 . . . . 16521 1 4 no REF WP_011135664 . "hypothetical protein [Chromobacterium violaceum]" . . . . . 100.00 82 98.78 98.78 9.38e-51 . . . . 16521 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'uncharacterized protein' 16521 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16521 1 2 . ASN . 16521 1 3 . VAL . 16521 1 4 . ALA . 16521 1 5 . HIS . 16521 1 6 . TYR . 16521 1 7 . ARG . 16521 1 8 . GLY . 16521 1 9 . TYR . 16521 1 10 . GLU . 16521 1 11 . ILE . 16521 1 12 . GLU . 16521 1 13 . PRO . 16521 1 14 . GLY . 16521 1 15 . HIS . 16521 1 16 . GLN . 16521 1 17 . TYR . 16521 1 18 . ARG . 16521 1 19 . ASP . 16521 1 20 . ASP . 16521 1 21 . ILE . 16521 1 22 . ARG . 16521 1 23 . LYS . 16521 1 24 . TYR . 16521 1 25 . VAL . 16521 1 26 . PRO . 16521 1 27 . TYR . 16521 1 28 . ALA . 16521 1 29 . LEU . 16521 1 30 . ILE . 16521 1 31 . ARG . 16521 1 32 . LYS . 16521 1 33 . VAL . 16521 1 34 . GLY . 16521 1 35 . VAL . 16521 1 36 . PRO . 16521 1 37 . ASP . 16521 1 38 . ARG . 16521 1 39 . THR . 16521 1 40 . PRO . 16521 1 41 . ILE . 16521 1 42 . PRO . 16521 1 43 . THR . 16521 1 44 . THR . 16521 1 45 . TYR . 16521 1 46 . PRO . 16521 1 47 . GLU . 16521 1 48 . PHE . 16521 1 49 . TYR . 16521 1 50 . ASP . 16521 1 51 . LEU . 16521 1 52 . GLU . 16521 1 53 . ALA . 16521 1 54 . ASP . 16521 1 55 . ALA . 16521 1 56 . GLU . 16521 1 57 . ARG . 16521 1 58 . VAL . 16521 1 59 . SER . 16521 1 60 . ILE . 16521 1 61 . ALA . 16521 1 62 . CYS . 16521 1 63 . ALA . 16521 1 64 . LYS . 16521 1 65 . ILE . 16521 1 66 . ILE . 16521 1 67 . ILE . 16521 1 68 . ASP . 16521 1 69 . SER . 16521 1 70 . HIS . 16521 1 71 . LEU . 16521 1 72 . ASP . 16521 1 73 . ARG . 16521 1 74 . HIS . 16521 1 75 . ASP . 16521 1 76 . GLN . 16521 1 77 . GLY . 16521 1 78 . LEU . 16521 1 79 . ALA . 16521 1 80 . ASP . 16521 1 81 . LEU . 16521 1 82 . GLY . 16521 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16521 1 . ASN 2 2 16521 1 . VAL 3 3 16521 1 . ALA 4 4 16521 1 . HIS 5 5 16521 1 . TYR 6 6 16521 1 . ARG 7 7 16521 1 . GLY 8 8 16521 1 . TYR 9 9 16521 1 . GLU 10 10 16521 1 . ILE 11 11 16521 1 . GLU 12 12 16521 1 . PRO 13 13 16521 1 . GLY 14 14 16521 1 . HIS 15 15 16521 1 . GLN 16 16 16521 1 . TYR 17 17 16521 1 . ARG 18 18 16521 1 . ASP 19 19 16521 1 . ASP 20 20 16521 1 . ILE 21 21 16521 1 . ARG 22 22 16521 1 . LYS 23 23 16521 1 . TYR 24 24 16521 1 . VAL 25 25 16521 1 . PRO 26 26 16521 1 . TYR 27 27 16521 1 . ALA 28 28 16521 1 . LEU 29 29 16521 1 . ILE 30 30 16521 1 . ARG 31 31 16521 1 . LYS 32 32 16521 1 . VAL 33 33 16521 1 . GLY 34 34 16521 1 . VAL 35 35 16521 1 . PRO 36 36 16521 1 . ASP 37 37 16521 1 . ARG 38 38 16521 1 . THR 39 39 16521 1 . PRO 40 40 16521 1 . ILE 41 41 16521 1 . PRO 42 42 16521 1 . THR 43 43 16521 1 . THR 44 44 16521 1 . TYR 45 45 16521 1 . PRO 46 46 16521 1 . GLU 47 47 16521 1 . PHE 48 48 16521 1 . TYR 49 49 16521 1 . ASP 50 50 16521 1 . LEU 51 51 16521 1 . GLU 52 52 16521 1 . ALA 53 53 16521 1 . ASP 54 54 16521 1 . ALA 55 55 16521 1 . GLU 56 56 16521 1 . ARG 57 57 16521 1 . VAL 58 58 16521 1 . SER 59 59 16521 1 . ILE 60 60 16521 1 . ALA 61 61 16521 1 . CYS 62 62 16521 1 . ALA 63 63 16521 1 . LYS 64 64 16521 1 . ILE 65 65 16521 1 . ILE 66 66 16521 1 . ILE 67 67 16521 1 . ASP 68 68 16521 1 . SER 69 69 16521 1 . HIS 70 70 16521 1 . LEU 71 71 16521 1 . ASP 72 72 16521 1 . ARG 73 73 16521 1 . HIS 74 74 16521 1 . ASP 75 75 16521 1 . GLN 76 76 16521 1 . GLY 77 77 16521 1 . LEU 78 78 16521 1 . ALA 79 79 16521 1 . ASP 80 80 16521 1 . LEU 81 81 16521 1 . GLY 82 82 16521 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 16521 _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 $CV_2116 . 536 organism . 'Chromobacterium violaceum' 'Chromobacterium violaceum' . . Bacteria . Chromobacterium violaceum . . . . . . . . . . . . . . . . CV_2116 . residues(1-82) . . 16521 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 16521 _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 $CV_2116 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-CodonPlus(DE3)-RIPL . . . . . . . . . . . . . . . 'p15Tv lic' . . . . . . 16521 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Sample.Sf_category sample _Sample.Sf_framecode NC_sample _Sample.Entry_ID 16521 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CV_2116 '[U-100% 13C; U-100% 15N]' . . 1 $CV_2116 . . 0.8 . . mM 0.1 . . . 16521 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16521 1 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM 15 . . . 16521 1 4 'zinc sulfate' 'natural abundance' . . . . . . 10 . . uM 0.5 . . . 16521 1 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16521 1 6 benzamidine 'natural abundance' . . . . . . 1 . . mM 0.05 . . . 16521 1 7 'inhibitor cocktail' 'natural abundance' . . . . . . 1 . . '1/1 v/v' . . . . 16521 1 stop_ save_ save_NC7_sample _Sample.Sf_category sample _Sample.Sf_framecode NC7_sample _Sample.Entry_ID 16521 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CV_2116 'natural abundance' . . 1 $CV_2116 . . 0.8 . . mM 0.1 . . . 16521 2 2 TRIS 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16521 2 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM 15 . . . 16521 2 4 'zinc sulfate' 'natural abundance' . . . . . . 10 . . uM 0.5 . . . 16521 2 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16521 2 6 benzamidine 'natural abundance' . . . . . . 1 . . mM 0.05 . . . 16521 2 7 'inhibitor cocktail' 'natural abundance' . . . . . . 1 . . '1/1 v/v' . . . . 16521 2 stop_ save_ save_NC_sample_in_D2O _Sample.Sf_category sample _Sample.Sf_framecode NC_sample_in_D2O _Sample.Entry_ID 16521 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CV_2116 '[U-100% 13C; U-100% 15N]' . . 1 $CV_2116 . . 0.8 . . mM 0.1 . . . 16521 3 2 TRIS 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16521 3 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM 15 . . . 16521 3 4 'zinc sulfate' 'natural abundance' . . . . . . 10 . . uM 0.05 . . . 16521 3 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16521 3 6 benzamidine 'natural abundance' . . . . . . 1 . . mM 0.05 . . . 16521 3 7 'inhibitor cocktail' 'natural abundance' . . . . . . 1 . . '1/1 v/v' . . . . 16521 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16521 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 0.02 M 16521 1 pH 7.0 0.1 pH 16521 1 pressure 1 . atm 16521 1 temperature 293 1 K 16521 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16521 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2008 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16521 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16521 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16521 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16521 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16521 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16521 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16521 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16521 3 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 16521 _Software.ID 4 _Software.Name AutoStruct _Software.Version 2.2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 16521 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16521 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16521 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16521 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16521 5 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16521 _Software.ID 6 _Software.Name CNS _Software.Version 1.2 _Software.Details 'water refinement' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16521 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16521 6 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16521 _Software.ID 7 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16521 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16521 7 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 16521 _Software.ID 8 _Software.Name PSVS _Software.Version 1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 16521 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16521 8 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 16521 _Software.ID 9 _Software.Name AutoAssign _Software.Version 2.30 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 16521 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16521 9 stop_ save_ save_PDBSTAT _Software.Sf_category software _Software.Sf_framecode PDBSTAT _Software.Entry_ID 16521 _Software.ID 10 _Software.Name PDBStat _Software.Version 5.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(PdbStat)-Roberto Tejero and Gaetano T. Montelione' . . 16521 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16521 10 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_500 _NMR_spectrometer.Entry_ID 16521 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_600 _NMR_spectrometer.Entry_ID 16521 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_750 _NMR_spectrometer.Entry_ID 16521 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16521 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_500 Varian INOVA . 500 . . . 16521 1 2 spectrometer_600 Varian INOVA . 600 . . . 16521 1 3 spectrometer_750 Varian INOVA . 750 . . . 16521 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 16521 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_750 . . . . . . . . . . . . . . . . 16521 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_750 . . . . . . . . . . . . . . . . 16521 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $NC7_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_750 . . . . . . . . . . . . . . . . 16521 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_750 . . . . . . . . . . . . . . . . 16521 1 5 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_750 . . . . . . . . . . . . . . . . 16521 1 6 '3D HNCO' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_500 . . . . . . . . . . . . . . . . 16521 1 7 '3D HNCA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_500 . . . . . . . . . . . . . . . . 16521 1 8 '3D HNCACB' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_500 . . . . . . . . . . . . . . . . 16521 1 9 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_500 . . . . . . . . . . . . . . . . 16521 1 10 '3D HN(CO)CA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_500 . . . . . . . . . . . . . . . . 16521 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_500 . . . . . . . . . . . . . . . . 16521 1 12 '3D C(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_500 . . . . . . . . . . . . . . . . 16521 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_600 . . . . . . . . . . . . . . . . 16521 1 14 '3D HCCH-COSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_600 . . . . . . . . . . . . . . . . 16521 1 15 '3D (H)CCH-TOCSY' no . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_600 . . . . . . . . . . . . . . . . 16521 1 16 '4D CC NOESY' no . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_600 . . . . . . . . . . . . . . . . 16521 1 17 '2D His-HMQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_600 . . . . . . . . . . . . . . . . 16521 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16521 _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 0.00 na indirect 0.251449530 . . . . . . . . . 16521 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16521 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16521 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16521 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16521 1 2 '2D 1H-13C HSQC' . . . 16521 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 7 $SPARKY . . 16521 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.46 0.02 . 1 . . . . 1 MET HA . 16521 1 2 . 1 1 1 1 MET HB2 H 1 2.11 0.02 . 2 . . . . 1 MET HB2 . 16521 1 3 . 1 1 1 1 MET HB3 H 1 1.89 0.02 . 2 . . . . 1 MET HB3 . 16521 1 4 . 1 1 1 1 MET HE1 H 1 2.11 0.02 . 1 . . . . 1 MET HE . 16521 1 5 . 1 1 1 1 MET HE2 H 1 2.11 0.02 . 1 . . . . 1 MET HE . 16521 1 6 . 1 1 1 1 MET HE3 H 1 2.11 0.02 . 1 . . . . 1 MET HE . 16521 1 7 . 1 1 1 1 MET HG2 H 1 2.66 0.02 . 2 . . . . 1 MET HG2 . 16521 1 8 . 1 1 1 1 MET HG3 H 1 2.56 0.02 . 2 . . . . 1 MET HG3 . 16521 1 9 . 1 1 1 1 MET C C 13 175.6 0.2 . 1 . . . . 1 MET C . 16521 1 10 . 1 1 1 1 MET CA C 13 55.8 0.2 . 1 . . . . 1 MET CA . 16521 1 11 . 1 1 1 1 MET CB C 13 33.9 0.2 . 1 . . . . 1 MET CB . 16521 1 12 . 1 1 1 1 MET CE C 13 17.2 0.2 . 1 . . . . 1 MET CE . 16521 1 13 . 1 1 1 1 MET CG C 13 32.3 0.2 . 1 . . . . 1 MET CG . 16521 1 14 . 1 1 2 2 ASN H H 1 8.53 0.02 . 1 . . . . 2 ASN H . 16521 1 15 . 1 1 2 2 ASN HA H 1 4.73 0.02 . 1 . . . . 2 ASN HA . 16521 1 16 . 1 1 2 2 ASN HB2 H 1 2.86 0.02 . 2 . . . . 2 ASN HB2 . 16521 1 17 . 1 1 2 2 ASN HB3 H 1 2.73 0.02 . 2 . . . . 2 ASN HB3 . 16521 1 18 . 1 1 2 2 ASN HD21 H 1 7.71 0.02 . 2 . . . . 2 ASN HD21 . 16521 1 19 . 1 1 2 2 ASN HD22 H 1 7 0.02 . 2 . . . . 2 ASN HD22 . 16521 1 20 . 1 1 2 2 ASN C C 13 174.7 0.2 . 1 . . . . 2 ASN C . 16521 1 21 . 1 1 2 2 ASN CA C 13 53.1 0.2 . 1 . . . . 2 ASN CA . 16521 1 22 . 1 1 2 2 ASN CB C 13 39.1 0.2 . 1 . . . . 2 ASN CB . 16521 1 23 . 1 1 2 2 ASN CG C 13 177.1 0.2 . 1 . . . . 2 ASN CG . 16521 1 24 . 1 1 2 2 ASN N N 15 119.9 0.2 . 1 . . . . 2 ASN N . 16521 1 25 . 1 1 2 2 ASN ND2 N 15 113.3 0.2 . 1 . . . . 2 ASN ND2 . 16521 1 26 . 1 1 3 3 VAL H H 1 7.89 0.02 . 1 . . . . 3 VAL H . 16521 1 27 . 1 1 3 3 VAL HA H 1 4.4 0.02 . 1 . . . . 3 VAL HA . 16521 1 28 . 1 1 3 3 VAL HB H 1 1.95 0.02 . 1 . . . . 3 VAL HB . 16521 1 29 . 1 1 3 3 VAL HG11 H 1 0.86 0.02 . 1 . . . . 3 VAL HG1 . 16521 1 30 . 1 1 3 3 VAL HG12 H 1 0.86 0.02 . 1 . . . . 3 VAL HG1 . 16521 1 31 . 1 1 3 3 VAL HG13 H 1 0.86 0.02 . 1 . . . . 3 VAL HG1 . 16521 1 32 . 1 1 3 3 VAL HG21 H 1 0.89 0.02 . 1 . . . . 3 VAL HG2 . 16521 1 33 . 1 1 3 3 VAL HG22 H 1 0.89 0.02 . 1 . . . . 3 VAL HG2 . 16521 1 34 . 1 1 3 3 VAL HG23 H 1 0.89 0.02 . 1 . . . . 3 VAL HG2 . 16521 1 35 . 1 1 3 3 VAL C C 13 175.2 0.2 . 1 . . . . 3 VAL C . 16521 1 36 . 1 1 3 3 VAL CA C 13 62.0 0.2 . 1 . . . . 3 VAL CA . 16521 1 37 . 1 1 3 3 VAL CB C 13 33.1 0.2 . 1 . . . . 3 VAL CB . 16521 1 38 . 1 1 3 3 VAL CG1 C 13 21.4 0.2 . 1 . . . . 3 VAL CG1 . 16521 1 39 . 1 1 3 3 VAL CG2 C 13 20.4 0.2 . 1 . . . . 3 VAL CG2 . 16521 1 40 . 1 1 3 3 VAL N N 15 116.5 0.2 . 1 . . . . 3 VAL N . 16521 1 41 . 1 1 4 4 ALA H H 1 8.77 0.02 . 1 . . . . 4 ALA H . 16521 1 42 . 1 1 4 4 ALA HA H 1 4.79 0.02 . 1 . . . . 4 ALA HA . 16521 1 43 . 1 1 4 4 ALA HB1 H 1 1.36 0.02 . 1 . . . . 4 ALA HB . 16521 1 44 . 1 1 4 4 ALA HB2 H 1 1.36 0.02 . 1 . . . . 4 ALA HB . 16521 1 45 . 1 1 4 4 ALA HB3 H 1 1.36 0.02 . 1 . . . . 4 ALA HB . 16521 1 46 . 1 1 4 4 ALA C C 13 176 0.2 . 1 . . . . 4 ALA C . 16521 1 47 . 1 1 4 4 ALA CA C 13 50.5 0.2 . 1 . . . . 4 ALA CA . 16521 1 48 . 1 1 4 4 ALA CB C 13 21.5 0.2 . 1 . . . . 4 ALA CB . 16521 1 49 . 1 1 4 4 ALA N N 15 127.1 0.2 . 1 . . . . 4 ALA N . 16521 1 50 . 1 1 5 5 HIS H H 1 8.78 0.02 . 1 . . . . 5 HIS H . 16521 1 51 . 1 1 5 5 HIS HA H 1 5.38 0.02 . 1 . . . . 5 HIS HA . 16521 1 52 . 1 1 5 5 HIS HB2 H 1 3.11 0.02 . 2 . . . . 5 HIS HB2 . 16521 1 53 . 1 1 5 5 HIS HB3 H 1 3.05 0.02 . 2 . . . . 5 HIS HB3 . 16521 1 54 . 1 1 5 5 HIS HD2 H 1 6.78 0.02 . 1 . . . . 5 HIS HD2 . 16521 1 55 . 1 1 5 5 HIS HE1 H 1 7.74 0.02 . 1 . . . . 5 HIS HE1 . 16521 1 56 . 1 1 5 5 HIS C C 13 175.7 0.2 . 1 . . . . 5 HIS C . 16521 1 57 . 1 1 5 5 HIS CA C 13 55.7 0.2 . 1 . . . . 5 HIS CA . 16521 1 58 . 1 1 5 5 HIS CB C 13 31.8 0.2 . 1 . . . . 5 HIS CB . 16521 1 59 . 1 1 5 5 HIS CD2 C 13 118.4 0.2 . 1 . . . . 5 HIS CD2 . 16521 1 60 . 1 1 5 5 HIS CE1 C 13 138.2 0.2 . 1 . . . . 5 HIS CE1 . 16521 1 61 . 1 1 5 5 HIS N N 15 121.2 0.2 . 1 . . . . 5 HIS N . 16521 1 62 . 1 1 5 5 HIS ND1 N 15 220.8 0.2 . 1 . . . . 5 HIS ND1 . 16521 1 63 . 1 1 5 5 HIS NE2 N 15 185.2 0.2 . 1 . . . . 5 HIS NE2 . 16521 1 64 . 1 1 6 6 TYR H H 1 9.39 0.02 . 1 . . . . 6 TYR H . 16521 1 65 . 1 1 6 6 TYR HA H 1 4.74 0.02 . 1 . . . . 6 TYR HA . 16521 1 66 . 1 1 6 6 TYR HB2 H 1 2.78 0.02 . 2 . . . . 6 TYR HB2 . 16521 1 67 . 1 1 6 6 TYR HB3 H 1 2.68 0.02 . 2 . . . . 6 TYR HB3 . 16521 1 68 . 1 1 6 6 TYR HD1 H 1 7.03 0.02 . 3 . . . . 6 TYR HD1 . 16521 1 69 . 1 1 6 6 TYR HD2 H 1 7.03 0.02 . 3 . . . . 6 TYR HD2 . 16521 1 70 . 1 1 6 6 TYR HE1 H 1 6.73 0.02 . 3 . . . . 6 TYR HE1 . 16521 1 71 . 1 1 6 6 TYR HE2 H 1 6.73 0.02 . 3 . . . . 6 TYR HE2 . 16521 1 72 . 1 1 6 6 TYR C C 13 173.6 0.2 . 1 . . . . 6 TYR C . 16521 1 73 . 1 1 6 6 TYR CA C 13 58.4 0.2 . 1 . . . . 6 TYR CA . 16521 1 74 . 1 1 6 6 TYR CB C 13 41.4 0.2 . 1 . . . . 6 TYR CB . 16521 1 75 . 1 1 6 6 TYR CD1 C 13 133.5 0.2 . 3 . . . . 6 TYR CD1 . 16521 1 76 . 1 1 6 6 TYR CD2 C 13 133.5 0.2 . 3 . . . . 6 TYR CD2 . 16521 1 77 . 1 1 6 6 TYR CE1 C 13 118.9 0.2 . 3 . . . . 6 TYR CE1 . 16521 1 78 . 1 1 6 6 TYR CE2 C 13 118.9 0.2 . 3 . . . . 6 TYR CE2 . 16521 1 79 . 1 1 6 6 TYR N N 15 126.5 0.2 . 1 . . . . 6 TYR N . 16521 1 80 . 1 1 7 7 ARG H H 1 9.05 0.02 . 1 . . . . 7 ARG H . 16521 1 81 . 1 1 7 7 ARG HA H 1 3.63 0.02 . 1 . . . . 7 ARG HA . 16521 1 82 . 1 1 7 7 ARG HB2 H 1 1.94 0.02 . 2 . . . . 7 ARG HB2 . 16521 1 83 . 1 1 7 7 ARG HB3 H 1 1.35 0.02 . 2 . . . . 7 ARG HB3 . 16521 1 84 . 1 1 7 7 ARG HD2 H 1 3.05 0.02 . 2 . . . . 7 ARG HD2 . 16521 1 85 . 1 1 7 7 ARG HD3 H 1 2.55 0.02 . 2 . . . . 7 ARG HD3 . 16521 1 86 . 1 1 7 7 ARG HE H 1 6.94 0.02 . 1 . . . . 7 ARG HE . 16521 1 87 . 1 1 7 7 ARG HG2 H 1 0.97 0.02 . 2 . . . . 7 ARG HG2 . 16521 1 88 . 1 1 7 7 ARG HG3 H 1 -0.09 0.02 . 2 . . . . 7 ARG HG3 . 16521 1 89 . 1 1 7 7 ARG C C 13 174.8 0.2 . 1 . . . . 7 ARG C . 16521 1 90 . 1 1 7 7 ARG CA C 13 58 0.2 . 1 . . . . 7 ARG CA . 16521 1 91 . 1 1 7 7 ARG CB C 13 28.9 0.2 . 1 . . . . 7 ARG CB . 16521 1 92 . 1 1 7 7 ARG CD C 13 44.2 0.2 . 1 . . . . 7 ARG CD . 16521 1 93 . 1 1 7 7 ARG CG C 13 25.9 0.2 . 1 . . . . 7 ARG CG . 16521 1 94 . 1 1 7 7 ARG N N 15 123.9 0.2 . 1 . . . . 7 ARG N . 16521 1 95 . 1 1 7 7 ARG NE N 15 84.9 0.2 . 1 . . . . 7 ARG NE . 16521 1 96 . 1 1 8 8 GLY H H 1 8.37 0.02 . 1 . . . . 8 GLY H . 16521 1 97 . 1 1 8 8 GLY HA2 H 1 4.09 0.02 . 2 . . . . 8 GLY HA2 . 16521 1 98 . 1 1 8 8 GLY HA3 H 1 3.46 0.02 . 2 . . . . 8 GLY HA3 . 16521 1 99 . 1 1 8 8 GLY C C 13 173.8 0.2 . 1 . . . . 8 GLY C . 16521 1 100 . 1 1 8 8 GLY CA C 13 44.9 0.2 . 1 . . . . 8 GLY CA . 16521 1 101 . 1 1 8 8 GLY N N 15 102.1 0.2 . 1 . . . . 8 GLY N . 16521 1 102 . 1 1 9 9 TYR H H 1 8.34 0.02 . 1 . . . . 9 TYR H . 16521 1 103 . 1 1 9 9 TYR HA H 1 4.86 0.02 . 1 . . . . 9 TYR HA . 16521 1 104 . 1 1 9 9 TYR HB2 H 1 3.11 0.02 . 2 . . . . 9 TYR HB2 . 16521 1 105 . 1 1 9 9 TYR HB3 H 1 2.91 0.02 . 2 . . . . 9 TYR HB3 . 16521 1 106 . 1 1 9 9 TYR HD1 H 1 6.96 0.02 . 3 . . . . 9 TYR HD1 . 16521 1 107 . 1 1 9 9 TYR HD2 H 1 6.96 0.02 . 3 . . . . 9 TYR HD2 . 16521 1 108 . 1 1 9 9 TYR HE1 H 1 6.74 0.02 . 3 . . . . 9 TYR HE1 . 16521 1 109 . 1 1 9 9 TYR HE2 H 1 6.74 0.02 . 3 . . . . 9 TYR HE2 . 16521 1 110 . 1 1 9 9 TYR C C 13 173.8 0.2 . 1 . . . . 9 TYR C . 16521 1 111 . 1 1 9 9 TYR CA C 13 57.7 0.2 . 1 . . . . 9 TYR CA . 16521 1 112 . 1 1 9 9 TYR CB C 13 40.5 0.2 . 1 . . . . 9 TYR CB . 16521 1 113 . 1 1 9 9 TYR CD1 C 13 134 0.2 . 3 . . . . 9 TYR CD1 . 16521 1 114 . 1 1 9 9 TYR CD2 C 13 134 0.2 . 3 . . . . 9 TYR CD2 . 16521 1 115 . 1 1 9 9 TYR CE1 C 13 116.9 0.2 . 3 . . . . 9 TYR CE1 . 16521 1 116 . 1 1 9 9 TYR CE2 C 13 116.9 0.2 . 3 . . . . 9 TYR CE2 . 16521 1 117 . 1 1 9 9 TYR N N 15 119.9 0.2 . 1 . . . . 9 TYR N . 16521 1 118 . 1 1 10 10 GLU H H 1 9.52 0.02 . 1 . . . . 10 GLU H . 16521 1 119 . 1 1 10 10 GLU HA H 1 4.85 0.02 . 1 . . . . 10 GLU HA . 16521 1 120 . 1 1 10 10 GLU HB2 H 1 1.82 0.02 . 2 . . . . 10 GLU HB2 . 16521 1 121 . 1 1 10 10 GLU HB3 H 1 1.72 0.02 . 2 . . . . 10 GLU HB3 . 16521 1 122 . 1 1 10 10 GLU HG2 H 1 1.97 0.02 . 2 . . . . 10 GLU HG2 . 16521 1 123 . 1 1 10 10 GLU HG3 H 1 1.82 0.02 . 2 . . . . 10 GLU HG3 . 16521 1 124 . 1 1 10 10 GLU C C 13 174.8 0.2 . 1 . . . . 10 GLU C . 16521 1 125 . 1 1 10 10 GLU CA C 13 54.7 0.2 . 1 . . . . 10 GLU CA . 16521 1 126 . 1 1 10 10 GLU CB C 13 32.9 0.2 . 1 . . . . 10 GLU CB . 16521 1 127 . 1 1 10 10 GLU CG C 13 37.6 0.2 . 1 . . . . 10 GLU CG . 16521 1 128 . 1 1 10 10 GLU N N 15 122.1 0.2 . 1 . . . . 10 GLU N . 16521 1 129 . 1 1 11 11 ILE H H 1 9.29 0.02 . 1 . . . . 11 ILE H . 16521 1 130 . 1 1 11 11 ILE HA H 1 4.57 0.02 . 1 . . . . 11 ILE HA . 16521 1 131 . 1 1 11 11 ILE HB H 1 1.73 0.02 . 1 . . . . 11 ILE HB . 16521 1 132 . 1 1 11 11 ILE HD11 H 1 0.72 0.02 . 1 . . . . 11 ILE HD1 . 16521 1 133 . 1 1 11 11 ILE HD12 H 1 0.72 0.02 . 1 . . . . 11 ILE HD1 . 16521 1 134 . 1 1 11 11 ILE HD13 H 1 0.72 0.02 . 1 . . . . 11 ILE HD1 . 16521 1 135 . 1 1 11 11 ILE HG12 H 1 1.6 0.02 . 2 . . . . 11 ILE HG12 . 16521 1 136 . 1 1 11 11 ILE HG13 H 1 0.63 0.02 . 2 . . . . 11 ILE HG13 . 16521 1 137 . 1 1 11 11 ILE HG21 H 1 0.58 0.02 . 1 . . . . 11 ILE HG2 . 16521 1 138 . 1 1 11 11 ILE HG22 H 1 0.58 0.02 . 1 . . . . 11 ILE HG2 . 16521 1 139 . 1 1 11 11 ILE HG23 H 1 0.58 0.02 . 1 . . . . 11 ILE HG2 . 16521 1 140 . 1 1 11 11 ILE C C 13 174.4 0.2 . 1 . . . . 11 ILE C . 16521 1 141 . 1 1 11 11 ILE CA C 13 59.9 0.2 . 1 . . . . 11 ILE CA . 16521 1 142 . 1 1 11 11 ILE CB C 13 41.1 0.2 . 1 . . . . 11 ILE CB . 16521 1 143 . 1 1 11 11 ILE CD1 C 13 15.4 0.2 . 1 . . . . 11 ILE CD1 . 16521 1 144 . 1 1 11 11 ILE CG1 C 13 27 0.2 . 1 . . . . 11 ILE CG1 . 16521 1 145 . 1 1 11 11 ILE CG2 C 13 18.7 0.2 . 1 . . . . 11 ILE CG2 . 16521 1 146 . 1 1 11 11 ILE N N 15 125.6 0.2 . 1 . . . . 11 ILE N . 16521 1 147 . 1 1 12 12 GLU H H 1 9.5 0.02 . 1 . . . . 12 GLU H . 16521 1 148 . 1 1 12 12 GLU HA H 1 4.99 0.02 . 1 . . . . 12 GLU HA . 16521 1 149 . 1 1 12 12 GLU HB2 H 1 2.15 0.02 . 2 . . . . 12 GLU HB2 . 16521 1 150 . 1 1 12 12 GLU HB3 H 1 1.96 0.02 . 2 . . . . 12 GLU HB3 . 16521 1 151 . 1 1 12 12 GLU HG2 H 1 2.25 0.02 . 2 . . . . 12 GLU HG2 . 16521 1 152 . 1 1 12 12 GLU HG3 H 1 2.14 0.02 . 2 . . . . 12 GLU HG3 . 16521 1 153 . 1 1 12 12 GLU CA C 13 52.3 0.2 . 1 . . . . 12 GLU CA . 16521 1 154 . 1 1 12 12 GLU CB C 13 30.7 0.2 . 1 . . . . 12 GLU CB . 16521 1 155 . 1 1 12 12 GLU CG C 13 35.6 0.2 . 1 . . . . 12 GLU CG . 16521 1 156 . 1 1 12 12 GLU N N 15 130.2 0.2 . 1 . . . . 12 GLU N . 16521 1 157 . 1 1 13 13 PRO HA H 1 4.51 0.02 . 1 . . . . 13 PRO HA . 16521 1 158 . 1 1 13 13 PRO HB2 H 1 2.18 0.02 . 2 . . . . 13 PRO HB2 . 16521 1 159 . 1 1 13 13 PRO HB3 H 1 1.82 0.02 . 2 . . . . 13 PRO HB3 . 16521 1 160 . 1 1 13 13 PRO HD2 H 1 4.23 0.02 . 2 . . . . 13 PRO HD2 . 16521 1 161 . 1 1 13 13 PRO HD3 H 1 3.72 0.02 . 2 . . . . 13 PRO HD3 . 16521 1 162 . 1 1 13 13 PRO HG2 H 1 2 0.02 . 2 . . . . 13 PRO HG2 . 16521 1 163 . 1 1 13 13 PRO HG3 H 1 1.72 0.02 . 2 . . . . 13 PRO HG3 . 16521 1 164 . 1 1 13 13 PRO C C 13 176 0.2 . 1 . . . . 13 PRO C . 16521 1 165 . 1 1 13 13 PRO CA C 13 61.8 0.2 . 1 . . . . 13 PRO CA . 16521 1 166 . 1 1 13 13 PRO CB C 13 33.2 0.2 . 1 . . . . 13 PRO CB . 16521 1 167 . 1 1 13 13 PRO CD C 13 51.9 0.2 . 1 . . . . 13 PRO CD . 16521 1 168 . 1 1 13 13 PRO CG C 13 27.4 0.2 . 1 . . . . 13 PRO CG . 16521 1 169 . 1 1 14 14 GLY H H 1 7.97 0.02 . 1 . . . . 14 GLY H . 16521 1 170 . 1 1 14 14 GLY HA2 H 1 4.4 0.02 . 2 . . . . 14 GLY HA2 . 16521 1 171 . 1 1 14 14 GLY HA3 H 1 4.24 0.02 . 2 . . . . 14 GLY HA3 . 16521 1 172 . 1 1 14 14 GLY C C 13 172.5 0.2 . 1 . . . . 14 GLY C . 16521 1 173 . 1 1 14 14 GLY CA C 13 47 0.2 . 1 . . . . 14 GLY CA . 16521 1 174 . 1 1 14 14 GLY N N 15 107.5 0.2 . 1 . . . . 14 GLY N . 16521 1 175 . 1 1 15 15 HIS H H 1 8.42 0.02 . 1 . . . . 15 HIS H . 16521 1 176 . 1 1 15 15 HIS HA H 1 5.87 0.02 . 1 . . . . 15 HIS HA . 16521 1 177 . 1 1 15 15 HIS HB2 H 1 3.28 0.02 . 2 . . . . 15 HIS HB2 . 16521 1 178 . 1 1 15 15 HIS HB3 H 1 3.07 0.02 . 2 . . . . 15 HIS HB3 . 16521 1 179 . 1 1 15 15 HIS HD2 H 1 6.66 0.02 . 1 . . . . 15 HIS HD2 . 16521 1 180 . 1 1 15 15 HIS HE1 H 1 7.32 0.02 . 1 . . . . 15 HIS HE1 . 16521 1 181 . 1 1 15 15 HIS C C 13 173.9 0.2 . 1 . . . . 15 HIS C . 16521 1 182 . 1 1 15 15 HIS CA C 13 55.6 0.2 . 1 . . . . 15 HIS CA . 16521 1 183 . 1 1 15 15 HIS CB C 13 33.3 0.2 . 1 . . . . 15 HIS CB . 16521 1 184 . 1 1 15 15 HIS CD2 C 13 118.1 0.2 . 1 . . . . 15 HIS CD2 . 16521 1 185 . 1 1 15 15 HIS CE1 C 13 138.5 0.2 . 1 . . . . 15 HIS CE1 . 16521 1 186 . 1 1 15 15 HIS N N 15 113.4 0.2 . 1 . . . . 15 HIS N . 16521 1 187 . 1 1 16 16 GLN H H 1 9.14 0.02 . 1 . . . . 16 GLN H . 16521 1 188 . 1 1 16 16 GLN HA H 1 4.68 0.02 . 1 . . . . 16 GLN HA . 16521 1 189 . 1 1 16 16 GLN HB2 H 1 1.97 0.02 . 2 . . . . 16 GLN HB2 . 16521 1 190 . 1 1 16 16 GLN HB3 H 1 1.77 0.02 . 2 . . . . 16 GLN HB3 . 16521 1 191 . 1 1 16 16 GLN HE21 H 1 6.22 0.02 . 2 . . . . 16 GLN HE21 . 16521 1 192 . 1 1 16 16 GLN HE22 H 1 6.39 0.02 . 2 . . . . 16 GLN HE22 . 16521 1 193 . 1 1 16 16 GLN HG2 H 1 1.95 0.02 . 2 . . . . 16 GLN HG2 . 16521 1 194 . 1 1 16 16 GLN HG3 H 1 1.95 0.02 . 2 . . . . 16 GLN HG3 . 16521 1 195 . 1 1 16 16 GLN C C 13 175 0.2 . 1 . . . . 16 GLN C . 16521 1 196 . 1 1 16 16 GLN CA C 13 55 0.2 . 1 . . . . 16 GLN CA . 16521 1 197 . 1 1 16 16 GLN CB C 13 31.6 0.2 . 1 . . . . 16 GLN CB . 16521 1 198 . 1 1 16 16 GLN CD C 13 179.3 0.2 . 1 . . . . 16 GLN CD . 16521 1 199 . 1 1 16 16 GLN CG C 13 33.6 0.2 . 1 . . . . 16 GLN CG . 16521 1 200 . 1 1 16 16 GLN N N 15 116.7 0.2 . 1 . . . . 16 GLN N . 16521 1 201 . 1 1 16 16 GLN NE2 N 15 110.4 0.2 . 1 . . . . 16 GLN NE2 . 16521 1 202 . 1 1 17 17 TYR H H 1 9.37 0.02 . 1 . . . . 17 TYR H . 16521 1 203 . 1 1 17 17 TYR HA H 1 4.85 0.02 . 1 . . . . 17 TYR HA . 16521 1 204 . 1 1 17 17 TYR HB2 H 1 2.9 0.02 . 2 . . . . 17 TYR HB2 . 16521 1 205 . 1 1 17 17 TYR HB3 H 1 2.9 0.02 . 2 . . . . 17 TYR HB3 . 16521 1 206 . 1 1 17 17 TYR HD1 H 1 6.08 0.02 . 3 . . . . 17 TYR HD1 . 16521 1 207 . 1 1 17 17 TYR HD2 H 1 6.08 0.02 . 3 . . . . 17 TYR HD2 . 16521 1 208 . 1 1 17 17 TYR HE1 H 1 6.32 0.02 . 3 . . . . 17 TYR HE1 . 16521 1 209 . 1 1 17 17 TYR HE2 H 1 6.32 0.02 . 3 . . . . 17 TYR HE2 . 16521 1 210 . 1 1 17 17 TYR C C 13 175.1 0.2 . 1 . . . . 17 TYR C . 16521 1 211 . 1 1 17 17 TYR CA C 13 57.1 0.2 . 1 . . . . 17 TYR CA . 16521 1 212 . 1 1 17 17 TYR CB C 13 40.1 0.2 . 1 . . . . 17 TYR CB . 16521 1 213 . 1 1 17 17 TYR CD1 C 13 133.2 0.2 . 3 . . . . 17 TYR CD1 . 16521 1 214 . 1 1 17 17 TYR CD2 C 13 133.2 0.2 . 3 . . . . 17 TYR CD2 . 16521 1 215 . 1 1 17 17 TYR CE1 C 13 117.2 0.2 . 3 . . . . 17 TYR CE1 . 16521 1 216 . 1 1 17 17 TYR CE2 C 13 117.2 0.2 . 3 . . . . 17 TYR CE2 . 16521 1 217 . 1 1 17 17 TYR N N 15 125.1 0.2 . 1 . . . . 17 TYR N . 16521 1 218 . 1 1 18 18 ARG H H 1 8.4 0.02 . 1 . . . . 18 ARG H . 16521 1 219 . 1 1 18 18 ARG HA H 1 4.39 0.02 . 1 . . . . 18 ARG HA . 16521 1 220 . 1 1 18 18 ARG HB2 H 1 1.87 0.02 . 2 . . . . 18 ARG HB2 . 16521 1 221 . 1 1 18 18 ARG HB3 H 1 1.48 0.02 . 2 . . . . 18 ARG HB3 . 16521 1 222 . 1 1 18 18 ARG HD2 H 1 3.17 0.02 . 2 . . . . 18 ARG HD2 . 16521 1 223 . 1 1 18 18 ARG HD3 H 1 3.08 0.02 . 2 . . . . 18 ARG HD3 . 16521 1 224 . 1 1 18 18 ARG HE H 1 8.27 0.02 . 1 . . . . 18 ARG HE . 16521 1 225 . 1 1 18 18 ARG HG2 H 1 1.55 0.02 . 2 . . . . 18 ARG HG2 . 16521 1 226 . 1 1 18 18 ARG HG3 H 1 1.43 0.02 . 2 . . . . 18 ARG HG3 . 16521 1 227 . 1 1 18 18 ARG C C 13 175.3 0.2 . 1 . . . . 18 ARG C . 16521 1 228 . 1 1 18 18 ARG CA C 13 53.1 0.2 . 1 . . . . 18 ARG CA . 16521 1 229 . 1 1 18 18 ARG CB C 13 29.8 0.2 . 1 . . . . 18 ARG CB . 16521 1 230 . 1 1 18 18 ARG CD C 13 42.1 0.2 . 1 . . . . 18 ARG CD . 16521 1 231 . 1 1 18 18 ARG CG C 13 26.2 0.2 . 1 . . . . 18 ARG CG . 16521 1 232 . 1 1 18 18 ARG N N 15 129.2 0.2 . 1 . . . . 18 ARG N . 16521 1 233 . 1 1 18 18 ARG NE N 15 83.4 0.2 . 1 . . . . 18 ARG NE . 16521 1 234 . 1 1 19 19 ASP H H 1 8.46 0.02 . 1 . . . . 19 ASP H . 16521 1 235 . 1 1 19 19 ASP HA H 1 3.85 0.02 . 1 . . . . 19 ASP HA . 16521 1 236 . 1 1 19 19 ASP HB2 H 1 2.72 0.02 . 2 . . . . 19 ASP HB2 . 16521 1 237 . 1 1 19 19 ASP HB3 H 1 2.59 0.02 . 2 . . . . 19 ASP HB3 . 16521 1 238 . 1 1 19 19 ASP C C 13 175.9 0.2 . 1 . . . . 19 ASP C . 16521 1 239 . 1 1 19 19 ASP CA C 13 56 0.2 . 1 . . . . 19 ASP CA . 16521 1 240 . 1 1 19 19 ASP CB C 13 41.3 0.2 . 1 . . . . 19 ASP CB . 16521 1 241 . 1 1 19 19 ASP N N 15 123.7 0.2 . 1 . . . . 19 ASP N . 16521 1 242 . 1 1 20 20 ASP H H 1 8.84 0.02 . 1 . . . . 20 ASP H . 16521 1 243 . 1 1 20 20 ASP HA H 1 4.21 0.02 . 1 . . . . 20 ASP HA . 16521 1 244 . 1 1 20 20 ASP HB2 H 1 2.8 0.02 . 2 . . . . 20 ASP HB2 . 16521 1 245 . 1 1 20 20 ASP HB3 H 1 2.56 0.02 . 2 . . . . 20 ASP HB3 . 16521 1 246 . 1 1 20 20 ASP C C 13 177.7 0.2 . 1 . . . . 20 ASP C . 16521 1 247 . 1 1 20 20 ASP CA C 13 55.8 0.2 . 1 . . . . 20 ASP CA . 16521 1 248 . 1 1 20 20 ASP CB C 13 38.5 0.2 . 1 . . . . 20 ASP CB . 16521 1 249 . 1 1 20 20 ASP N N 15 116.7 0.2 . 1 . . . . 20 ASP N . 16521 1 250 . 1 1 21 21 ILE H H 1 7.18 0.02 . 1 . . . . 21 ILE H . 16521 1 251 . 1 1 21 21 ILE HA H 1 4.24 0.02 . 1 . . . . 21 ILE HA . 16521 1 252 . 1 1 21 21 ILE HB H 1 1.77 0.02 . 1 . . . . 21 ILE HB . 16521 1 253 . 1 1 21 21 ILE HD11 H 1 0.08 0.02 . 1 . . . . 21 ILE HD1 . 16521 1 254 . 1 1 21 21 ILE HD12 H 1 0.08 0.02 . 1 . . . . 21 ILE HD1 . 16521 1 255 . 1 1 21 21 ILE HD13 H 1 0.08 0.02 . 1 . . . . 21 ILE HD1 . 16521 1 256 . 1 1 21 21 ILE HG12 H 1 0.72 0.02 . 2 . . . . 21 ILE HG12 . 16521 1 257 . 1 1 21 21 ILE HG13 H 1 0.72 0.02 . 2 . . . . 21 ILE HG13 . 16521 1 258 . 1 1 21 21 ILE HG21 H 1 0.6 0.02 . 1 . . . . 21 ILE HG2 . 16521 1 259 . 1 1 21 21 ILE HG22 H 1 0.6 0.02 . 1 . . . . 21 ILE HG2 . 16521 1 260 . 1 1 21 21 ILE HG23 H 1 0.6 0.02 . 1 . . . . 21 ILE HG2 . 16521 1 261 . 1 1 21 21 ILE C C 13 174.8 0.2 . 1 . . . . 21 ILE C . 16521 1 262 . 1 1 21 21 ILE CA C 13 60.5 0.2 . 1 . . . . 21 ILE CA . 16521 1 263 . 1 1 21 21 ILE CB C 13 38.9 0.2 . 1 . . . . 21 ILE CB . 16521 1 264 . 1 1 21 21 ILE CD1 C 13 13 0.2 . 1 . . . . 21 ILE CD1 . 16521 1 265 . 1 1 21 21 ILE CG1 C 13 25.9 0.2 . 1 . . . . 21 ILE CG1 . 16521 1 266 . 1 1 21 21 ILE CG2 C 13 17.4 0.2 . 1 . . . . 21 ILE CG2 . 16521 1 267 . 1 1 21 21 ILE N N 15 110.7 0.2 . 1 . . . . 21 ILE N . 16521 1 268 . 1 1 22 22 ARG H H 1 7.66 0.02 . 1 . . . . 22 ARG H . 16521 1 269 . 1 1 22 22 ARG HA H 1 3.66 0.02 . 1 . . . . 22 ARG HA . 16521 1 270 . 1 1 22 22 ARG HB2 H 1 2.12 0.02 . 2 . . . . 22 ARG HB2 . 16521 1 271 . 1 1 22 22 ARG HB3 H 1 1.87 0.02 . 2 . . . . 22 ARG HB3 . 16521 1 272 . 1 1 22 22 ARG HD2 H 1 3.22 0.02 . 2 . . . . 22 ARG HD2 . 16521 1 273 . 1 1 22 22 ARG HD3 H 1 3.22 0.02 . 2 . . . . 22 ARG HD3 . 16521 1 274 . 1 1 22 22 ARG HE H 1 7.03 0.02 . 1 . . . . 22 ARG HE . 16521 1 275 . 1 1 22 22 ARG HG2 H 1 1.54 0.02 . 2 . . . . 22 ARG HG2 . 16521 1 276 . 1 1 22 22 ARG HG3 H 1 1.47 0.02 . 2 . . . . 22 ARG HG3 . 16521 1 277 . 1 1 22 22 ARG C C 13 175.5 0.2 . 1 . . . . 22 ARG C . 16521 1 278 . 1 1 22 22 ARG CA C 13 57 0.2 . 1 . . . . 22 ARG CA . 16521 1 279 . 1 1 22 22 ARG CB C 13 26.3 0.2 . 1 . . . . 22 ARG CB . 16521 1 280 . 1 1 22 22 ARG CD C 13 43.7 0.2 . 1 . . . . 22 ARG CD . 16521 1 281 . 1 1 22 22 ARG CG C 13 27.2 0.2 . 1 . . . . 22 ARG CG . 16521 1 282 . 1 1 22 22 ARG N N 15 119.5 0.2 . 1 . . . . 22 ARG N . 16521 1 283 . 1 1 22 22 ARG NE N 15 85 0.2 . 1 . . . . 22 ARG NE . 16521 1 284 . 1 1 23 23 LYS H H 1 6.84 0.02 . 1 . . . . 23 LYS H . 16521 1 285 . 1 1 23 23 LYS HA H 1 4.94 0.02 . 1 . . . . 23 LYS HA . 16521 1 286 . 1 1 23 23 LYS HB2 H 1 1.89 0.02 . 2 . . . . 23 LYS HB2 . 16521 1 287 . 1 1 23 23 LYS HB3 H 1 1.22 0.02 . 2 . . . . 23 LYS HB3 . 16521 1 288 . 1 1 23 23 LYS HD2 H 1 1.82 0.02 . 2 . . . . 23 LYS HD2 . 16521 1 289 . 1 1 23 23 LYS HD3 H 1 1.82 0.02 . 2 . . . . 23 LYS HD3 . 16521 1 290 . 1 1 23 23 LYS HE2 H 1 2.87 0.02 . 2 . . . . 23 LYS HE2 . 16521 1 291 . 1 1 23 23 LYS HE3 H 1 2.87 0.02 . 2 . . . . 23 LYS HE3 . 16521 1 292 . 1 1 23 23 LYS HG2 H 1 1.31 0.02 . 2 . . . . 23 LYS HG2 . 16521 1 293 . 1 1 23 23 LYS HG3 H 1 1.12 0.02 . 2 . . . . 23 LYS HG3 . 16521 1 294 . 1 1 23 23 LYS C C 13 173.6 0.2 . 1 . . . . 23 LYS C . 16521 1 295 . 1 1 23 23 LYS CA C 13 52.9 0.2 . 1 . . . . 23 LYS CA . 16521 1 296 . 1 1 23 23 LYS CB C 13 38.8 0.2 . 1 . . . . 23 LYS CB . 16521 1 297 . 1 1 23 23 LYS CD C 13 28.7 0.2 . 1 . . . . 23 LYS CD . 16521 1 298 . 1 1 23 23 LYS CE C 13 42.4 0.2 . 1 . . . . 23 LYS CE . 16521 1 299 . 1 1 23 23 LYS CG C 13 23.9 0.2 . 1 . . . . 23 LYS CG . 16521 1 300 . 1 1 23 23 LYS N N 15 114.5 0.2 . 1 . . . . 23 LYS N . 16521 1 301 . 1 1 24 24 TYR H H 1 9.76 0.02 . 1 . . . . 24 TYR H . 16521 1 302 . 1 1 24 24 TYR HA H 1 5.28 0.02 . 1 . . . . 24 TYR HA . 16521 1 303 . 1 1 24 24 TYR HB2 H 1 2.83 0.02 . 2 . . . . 24 TYR HB2 . 16521 1 304 . 1 1 24 24 TYR HB3 H 1 2.69 0.02 . 2 . . . . 24 TYR HB3 . 16521 1 305 . 1 1 24 24 TYR HD1 H 1 7.02 0.02 . 3 . . . . 24 TYR HD1 . 16521 1 306 . 1 1 24 24 TYR HD2 H 1 7.02 0.02 . 3 . . . . 24 TYR HD2 . 16521 1 307 . 1 1 24 24 TYR HE1 H 1 6.72 0.02 . 3 . . . . 24 TYR HE1 . 16521 1 308 . 1 1 24 24 TYR HE2 H 1 6.72 0.02 . 3 . . . . 24 TYR HE2 . 16521 1 309 . 1 1 24 24 TYR C C 13 175.7 0.2 . 1 . . . . 24 TYR C . 16521 1 310 . 1 1 24 24 TYR CA C 13 58.1 0.2 . 1 . . . . 24 TYR CA . 16521 1 311 . 1 1 24 24 TYR CB C 13 42.2 0.2 . 1 . . . . 24 TYR CB . 16521 1 312 . 1 1 24 24 TYR CD1 C 13 133.3 0.2 . 3 . . . . 24 TYR CD1 . 16521 1 313 . 1 1 24 24 TYR CD2 C 13 133.3 0.2 . 3 . . . . 24 TYR CD2 . 16521 1 314 . 1 1 24 24 TYR CE1 C 13 118 0.2 . 3 . . . . 24 TYR CE1 . 16521 1 315 . 1 1 24 24 TYR CE2 C 13 118 0.2 . 3 . . . . 24 TYR CE2 . 16521 1 316 . 1 1 24 24 TYR N N 15 117.8 0.2 . 1 . . . . 24 TYR N . 16521 1 317 . 1 1 25 25 VAL H H 1 9.42 0.02 . 1 . . . . 25 VAL H . 16521 1 318 . 1 1 25 25 VAL HA H 1 5.5 0.02 . 1 . . . . 25 VAL HA . 16521 1 319 . 1 1 25 25 VAL HB H 1 2.29 0.02 . 1 . . . . 25 VAL HB . 16521 1 320 . 1 1 25 25 VAL HG11 H 1 1.22 0.02 . 1 . . . . 25 VAL HG1 . 16521 1 321 . 1 1 25 25 VAL HG12 H 1 1.22 0.02 . 1 . . . . 25 VAL HG1 . 16521 1 322 . 1 1 25 25 VAL HG13 H 1 1.22 0.02 . 1 . . . . 25 VAL HG1 . 16521 1 323 . 1 1 25 25 VAL HG21 H 1 1.06 0.02 . 1 . . . . 25 VAL HG2 . 16521 1 324 . 1 1 25 25 VAL HG22 H 1 1.06 0.02 . 1 . . . . 25 VAL HG2 . 16521 1 325 . 1 1 25 25 VAL HG23 H 1 1.06 0.02 . 1 . . . . 25 VAL HG2 . 16521 1 326 . 1 1 25 25 VAL CA C 13 58.5 0.2 . 1 . . . . 25 VAL CA . 16521 1 327 . 1 1 25 25 VAL CB C 13 35.4 0.2 . 1 . . . . 25 VAL CB . 16521 1 328 . 1 1 25 25 VAL CG1 C 13 21.2 0.2 . 1 . . . . 25 VAL CG1 . 16521 1 329 . 1 1 25 25 VAL CG2 C 13 21 0.2 . 1 . . . . 25 VAL CG2 . 16521 1 330 . 1 1 25 25 VAL N N 15 120.9 0.2 . 1 . . . . 25 VAL N . 16521 1 331 . 1 1 26 26 PRO HA H 1 4.43 0.02 . 1 . . . . 26 PRO HA . 16521 1 332 . 1 1 26 26 PRO HB2 H 1 2.47 0.02 . 2 . . . . 26 PRO HB2 . 16521 1 333 . 1 1 26 26 PRO HB3 H 1 1.96 0.02 . 2 . . . . 26 PRO HB3 . 16521 1 334 . 1 1 26 26 PRO HD2 H 1 4.58 0.02 . 2 . . . . 26 PRO HD2 . 16521 1 335 . 1 1 26 26 PRO HD3 H 1 4.58 0.02 . 2 . . . . 26 PRO HD3 . 16521 1 336 . 1 1 26 26 PRO HG2 H 1 2.43 0.02 . 2 . . . . 26 PRO HG2 . 16521 1 337 . 1 1 26 26 PRO HG3 H 1 2.12 0.02 . 2 . . . . 26 PRO HG3 . 16521 1 338 . 1 1 26 26 PRO C C 13 175.7 0.2 . 1 . . . . 26 PRO C . 16521 1 339 . 1 1 26 26 PRO CA C 13 63.6 0.2 . 1 . . . . 26 PRO CA . 16521 1 340 . 1 1 26 26 PRO CB C 13 32.5 0.2 . 1 . . . . 26 PRO CB . 16521 1 341 . 1 1 26 26 PRO CD C 13 52 0.2 . 1 . . . . 26 PRO CD . 16521 1 342 . 1 1 26 26 PRO CG C 13 29.5 0.2 . 1 . . . . 26 PRO CG . 16521 1 343 . 1 1 27 27 TYR H H 1 8.03 0.02 . 1 . . . . 27 TYR H . 16521 1 344 . 1 1 27 27 TYR HA H 1 5.04 0.02 . 1 . . . . 27 TYR HA . 16521 1 345 . 1 1 27 27 TYR HB2 H 1 2.71 0.02 . 2 . . . . 27 TYR HB2 . 16521 1 346 . 1 1 27 27 TYR HB3 H 1 2.67 0.02 . 2 . . . . 27 TYR HB3 . 16521 1 347 . 1 1 27 27 TYR HD1 H 1 6.93 0.02 . 3 . . . . 27 TYR HD1 . 16521 1 348 . 1 1 27 27 TYR HD2 H 1 6.93 0.02 . 3 . . . . 27 TYR HD2 . 16521 1 349 . 1 1 27 27 TYR HE1 H 1 6.65 0.02 . 3 . . . . 27 TYR HE1 . 16521 1 350 . 1 1 27 27 TYR HE2 H 1 6.65 0.02 . 3 . . . . 27 TYR HE2 . 16521 1 351 . 1 1 27 27 TYR C C 13 172.4 0.2 . 1 . . . . 27 TYR C . 16521 1 352 . 1 1 27 27 TYR CA C 13 58.4 0.2 . 1 . . . . 27 TYR CA . 16521 1 353 . 1 1 27 27 TYR CB C 13 40.6 0.2 . 1 . . . . 27 TYR CB . 16521 1 354 . 1 1 27 27 TYR CD1 C 13 133.2 0.2 . 3 . . . . 27 TYR CD1 . 16521 1 355 . 1 1 27 27 TYR CD2 C 13 133.2 0.2 . 3 . . . . 27 TYR CD2 . 16521 1 356 . 1 1 27 27 TYR CE1 C 13 117.8 0.2 . 3 . . . . 27 TYR CE1 . 16521 1 357 . 1 1 27 27 TYR CE2 C 13 117.8 0.2 . 3 . . . . 27 TYR CE2 . 16521 1 358 . 1 1 27 27 TYR N N 15 127.2 0.2 . 1 . . . . 27 TYR N . 16521 1 359 . 1 1 28 28 ALA H H 1 8.35 0.02 . 1 . . . . 28 ALA H . 16521 1 360 . 1 1 28 28 ALA HA H 1 4.98 0.02 . 1 . . . . 28 ALA HA . 16521 1 361 . 1 1 28 28 ALA HB1 H 1 1.05 0.02 . 1 . . . . 28 ALA HB . 16521 1 362 . 1 1 28 28 ALA HB2 H 1 1.05 0.02 . 1 . . . . 28 ALA HB . 16521 1 363 . 1 1 28 28 ALA HB3 H 1 1.05 0.02 . 1 . . . . 28 ALA HB . 16521 1 364 . 1 1 28 28 ALA C C 13 175.6 0.2 . 1 . . . . 28 ALA C . 16521 1 365 . 1 1 28 28 ALA CA C 13 49.7 0.2 . 1 . . . . 28 ALA CA . 16521 1 366 . 1 1 28 28 ALA CB C 13 22.2 0.2 . 1 . . . . 28 ALA CB . 16521 1 367 . 1 1 28 28 ALA N N 15 127.4 0.2 . 1 . . . . 28 ALA N . 16521 1 368 . 1 1 29 29 LEU H H 1 7.83 0.02 . 1 . . . . 29 LEU H . 16521 1 369 . 1 1 29 29 LEU HA H 1 4.81 0.02 . 1 . . . . 29 LEU HA . 16521 1 370 . 1 1 29 29 LEU HB2 H 1 1.74 0.02 . 1 . . . . 29 LEU HB2 . 16521 1 371 . 1 1 29 29 LEU HB3 H 1 1.1 0.02 . 1 . . . . 29 LEU HB3 . 16521 1 372 . 1 1 29 29 LEU HD11 H 1 0.86 0.02 . 1 . . . . 29 LEU HD1 . 16521 1 373 . 1 1 29 29 LEU HD12 H 1 0.86 0.02 . 1 . . . . 29 LEU HD1 . 16521 1 374 . 1 1 29 29 LEU HD13 H 1 0.86 0.02 . 1 . . . . 29 LEU HD1 . 16521 1 375 . 1 1 29 29 LEU HD21 H 1 0.66 0.02 . 1 . . . . 29 LEU HD2 . 16521 1 376 . 1 1 29 29 LEU HD22 H 1 0.66 0.02 . 1 . . . . 29 LEU HD2 . 16521 1 377 . 1 1 29 29 LEU HD23 H 1 0.66 0.02 . 1 . . . . 29 LEU HD2 . 16521 1 378 . 1 1 29 29 LEU HG H 1 1.61 0.02 . 1 . . . . 29 LEU HG . 16521 1 379 . 1 1 29 29 LEU C C 13 176.3 0.2 . 1 . . . . 29 LEU C . 16521 1 380 . 1 1 29 29 LEU CA C 13 53.3 0.2 . 1 . . . . 29 LEU CA . 16521 1 381 . 1 1 29 29 LEU CB C 13 45.2 0.2 . 1 . . . . 29 LEU CB . 16521 1 382 . 1 1 29 29 LEU CD1 C 13 25.8 0.2 . 2 . . . . 29 LEU CD1 . 16521 1 383 . 1 1 29 29 LEU CD2 C 13 22.9 0.2 . 2 . . . . 29 LEU CD2 . 16521 1 384 . 1 1 29 29 LEU CG C 13 26.3 0.2 . 1 . . . . 29 LEU CG . 16521 1 385 . 1 1 29 29 LEU N N 15 117.4 0.2 . 1 . . . . 29 LEU N . 16521 1 386 . 1 1 30 30 ILE H H 1 8.73 0.02 . 1 . . . . 30 ILE H . 16521 1 387 . 1 1 30 30 ILE HA H 1 4.9 0.02 . 1 . . . . 30 ILE HA . 16521 1 388 . 1 1 30 30 ILE HB H 1 1.62 0.02 . 1 . . . . 30 ILE HB . 16521 1 389 . 1 1 30 30 ILE HD11 H 1 0.7 0.02 . 1 . . . . 30 ILE HD1 . 16521 1 390 . 1 1 30 30 ILE HD12 H 1 0.7 0.02 . 1 . . . . 30 ILE HD1 . 16521 1 391 . 1 1 30 30 ILE HD13 H 1 0.7 0.02 . 1 . . . . 30 ILE HD1 . 16521 1 392 . 1 1 30 30 ILE HG12 H 1 1.61 0.02 . 2 . . . . 30 ILE HG12 . 16521 1 393 . 1 1 30 30 ILE HG13 H 1 0.61 0.02 . 2 . . . . 30 ILE HG13 . 16521 1 394 . 1 1 30 30 ILE HG21 H 1 0.78 0.02 . 1 . . . . 30 ILE HG2 . 16521 1 395 . 1 1 30 30 ILE HG22 H 1 0.78 0.02 . 1 . . . . 30 ILE HG2 . 16521 1 396 . 1 1 30 30 ILE HG23 H 1 0.78 0.02 . 1 . . . . 30 ILE HG2 . 16521 1 397 . 1 1 30 30 ILE C C 13 174.6 0.2 . 1 . . . . 30 ILE C . 16521 1 398 . 1 1 30 30 ILE CA C 13 61 0.2 . 1 . . . . 30 ILE CA . 16521 1 399 . 1 1 30 30 ILE CB C 13 40.5 0.2 . 1 . . . . 30 ILE CB . 16521 1 400 . 1 1 30 30 ILE CD1 C 13 15 0.2 . 1 . . . . 30 ILE CD1 . 16521 1 401 . 1 1 30 30 ILE CG1 C 13 28 0.2 . 1 . . . . 30 ILE CG1 . 16521 1 402 . 1 1 30 30 ILE CG2 C 13 19.1 0.2 . 1 . . . . 30 ILE CG2 . 16521 1 403 . 1 1 30 30 ILE N N 15 122.4 0.2 . 1 . . . . 30 ILE N . 16521 1 404 . 1 1 31 31 ARG H H 1 8.76 0.02 . 1 . . . . 31 ARG H . 16521 1 405 . 1 1 31 31 ARG HA H 1 4.88 0.02 . 1 . . . . 31 ARG HA . 16521 1 406 . 1 1 31 31 ARG HB2 H 1 1.87 0.02 . 2 . . . . 31 ARG HB2 . 16521 1 407 . 1 1 31 31 ARG HB3 H 1 1.58 0.02 . 2 . . . . 31 ARG HB3 . 16521 1 408 . 1 1 31 31 ARG HD2 H 1 3.25 0.02 . 2 . . . . 31 ARG HD2 . 16521 1 409 . 1 1 31 31 ARG HD3 H 1 3.16 0.02 . 2 . . . . 31 ARG HD3 . 16521 1 410 . 1 1 31 31 ARG HE H 1 7.33 0.02 . 1 . . . . 31 ARG HE . 16521 1 411 . 1 1 31 31 ARG HG2 H 1 1.58 0.02 . 2 . . . . 31 ARG HG2 . 16521 1 412 . 1 1 31 31 ARG HG3 H 1 1.58 0.02 . 2 . . . . 31 ARG HG3 . 16521 1 413 . 1 1 31 31 ARG C C 13 174.8 0.2 . 1 . . . . 31 ARG C . 16521 1 414 . 1 1 31 31 ARG CA C 13 54.9 0.2 . 1 . . . . 31 ARG CA . 16521 1 415 . 1 1 31 31 ARG CB C 13 34.7 0.2 . 1 . . . . 31 ARG CB . 16521 1 416 . 1 1 31 31 ARG CD C 13 43.7 0.2 . 1 . . . . 31 ARG CD . 16521 1 417 . 1 1 31 31 ARG CG C 13 28.8 0.2 . 1 . . . . 31 ARG CG . 16521 1 418 . 1 1 31 31 ARG N N 15 123.4 0.2 . 1 . . . . 31 ARG N . 16521 1 419 . 1 1 31 31 ARG NE N 15 83.4 0.2 . 1 . . . . 31 ARG NE . 16521 1 420 . 1 1 32 32 LYS H H 1 9.48 0.02 . 1 . . . . 32 LYS H . 16521 1 421 . 1 1 32 32 LYS HA H 1 4.38 0.02 . 1 . . . . 32 LYS HA . 16521 1 422 . 1 1 32 32 LYS HB2 H 1 1.91 0.02 . 2 . . . . 32 LYS HB2 . 16521 1 423 . 1 1 32 32 LYS HB3 H 1 1.48 0.02 . 2 . . . . 32 LYS HB3 . 16521 1 424 . 1 1 32 32 LYS HD2 H 1 1.41 0.02 . 2 . . . . 32 LYS HD2 . 16521 1 425 . 1 1 32 32 LYS HD3 H 1 1.32 0.02 . 2 . . . . 32 LYS HD3 . 16521 1 426 . 1 1 32 32 LYS HE2 H 1 2.79 0.02 . 2 . . . . 32 LYS HE2 . 16521 1 427 . 1 1 32 32 LYS HE3 H 1 2.79 0.02 . 2 . . . . 32 LYS HE3 . 16521 1 428 . 1 1 32 32 LYS HG2 H 1 1.2 0.02 . 2 . . . . 32 LYS HG2 . 16521 1 429 . 1 1 32 32 LYS HG3 H 1 0.71 0.02 . 2 . . . . 32 LYS HG3 . 16521 1 430 . 1 1 32 32 LYS C C 13 176.6 0.2 . 1 . . . . 32 LYS C . 16521 1 431 . 1 1 32 32 LYS CA C 13 56.6 0.2 . 1 . . . . 32 LYS CA . 16521 1 432 . 1 1 32 32 LYS CB C 13 34.7 0.2 . 1 . . . . 32 LYS CB . 16521 1 433 . 1 1 32 32 LYS CD C 13 29.3 0.2 . 1 . . . . 32 LYS CD . 16521 1 434 . 1 1 32 32 LYS CE C 13 42.5 0.2 . 1 . . . . 32 LYS CE . 16521 1 435 . 1 1 32 32 LYS CG C 13 25.8 0.2 . 1 . . . . 32 LYS CG . 16521 1 436 . 1 1 32 32 LYS N N 15 125 0.2 . 1 . . . . 32 LYS N . 16521 1 437 . 1 1 33 33 VAL H H 1 7.9 0.02 . 1 . . . . 33 VAL H . 16521 1 438 . 1 1 33 33 VAL HA H 1 3.59 0.02 . 1 . . . . 33 VAL HA . 16521 1 439 . 1 1 33 33 VAL HB H 1 1.7 0.02 . 1 . . . . 33 VAL HB . 16521 1 440 . 1 1 33 33 VAL HG11 H 1 0.79 0.02 . 1 . . . . 33 VAL HG1 . 16521 1 441 . 1 1 33 33 VAL HG12 H 1 0.79 0.02 . 1 . . . . 33 VAL HG1 . 16521 1 442 . 1 1 33 33 VAL HG13 H 1 0.79 0.02 . 1 . . . . 33 VAL HG1 . 16521 1 443 . 1 1 33 33 VAL HG21 H 1 0.65 0.02 . 1 . . . . 33 VAL HG2 . 16521 1 444 . 1 1 33 33 VAL HG22 H 1 0.65 0.02 . 1 . . . . 33 VAL HG2 . 16521 1 445 . 1 1 33 33 VAL HG23 H 1 0.65 0.02 . 1 . . . . 33 VAL HG2 . 16521 1 446 . 1 1 33 33 VAL C C 13 177.5 0.2 . 1 . . . . 33 VAL C . 16521 1 447 . 1 1 33 33 VAL CA C 13 65 0.2 . 1 . . . . 33 VAL CA . 16521 1 448 . 1 1 33 33 VAL CB C 13 31.2 0.2 . 1 . . . . 33 VAL CB . 16521 1 449 . 1 1 33 33 VAL CG1 C 13 20.7 0.2 . 1 . . . . 33 VAL CG1 . 16521 1 450 . 1 1 33 33 VAL CG2 C 13 22.2 0.2 . 1 . . . . 33 VAL CG2 . 16521 1 451 . 1 1 33 33 VAL N N 15 128 0.2 . 1 . . . . 33 VAL N . 16521 1 452 . 1 1 34 34 GLY H H 1 8.97 0.02 . 1 . . . . 34 GLY H . 16521 1 453 . 1 1 34 34 GLY HA2 H 1 4.17 0.02 . 2 . . . . 34 GLY HA2 . 16521 1 454 . 1 1 34 34 GLY HA3 H 1 3.72 0.02 . 2 . . . . 34 GLY HA3 . 16521 1 455 . 1 1 34 34 GLY C C 13 174 0.2 . 1 . . . . 34 GLY C . 16521 1 456 . 1 1 34 34 GLY CA C 13 45 0.2 . 1 . . . . 34 GLY CA . 16521 1 457 . 1 1 34 34 GLY N N 15 114.9 0.2 . 1 . . . . 34 GLY N . 16521 1 458 . 1 1 35 35 VAL H H 1 7.34 0.02 . 1 . . . . 35 VAL H . 16521 1 459 . 1 1 35 35 VAL HA H 1 4.65 0.02 . 1 . . . . 35 VAL HA . 16521 1 460 . 1 1 35 35 VAL HB H 1 2.24 0.02 . 1 . . . . 35 VAL HB . 16521 1 461 . 1 1 35 35 VAL HG11 H 1 1.05 0.02 . 1 . . . . 35 VAL HG1 . 16521 1 462 . 1 1 35 35 VAL HG12 H 1 1.05 0.02 . 1 . . . . 35 VAL HG1 . 16521 1 463 . 1 1 35 35 VAL HG13 H 1 1.05 0.02 . 1 . . . . 35 VAL HG1 . 16521 1 464 . 1 1 35 35 VAL HG21 H 1 0.85 0.02 . 1 . . . . 35 VAL HG2 . 16521 1 465 . 1 1 35 35 VAL HG22 H 1 0.85 0.02 . 1 . . . . 35 VAL HG2 . 16521 1 466 . 1 1 35 35 VAL HG23 H 1 0.85 0.02 . 1 . . . . 35 VAL HG2 . 16521 1 467 . 1 1 35 35 VAL CA C 13 59.3 0.2 . 1 . . . . 35 VAL CA . 16521 1 468 . 1 1 35 35 VAL CB C 13 32.1 0.2 . 1 . . . . 35 VAL CB . 16521 1 469 . 1 1 35 35 VAL CG1 C 13 22.3 0.2 . 1 . . . . 35 VAL CG1 . 16521 1 470 . 1 1 35 35 VAL CG2 C 13 20.1 0.2 . 1 . . . . 35 VAL CG2 . 16521 1 471 . 1 1 35 35 VAL N N 15 118.7 0.2 . 1 . . . . 35 VAL N . 16521 1 472 . 1 1 36 36 PRO HA H 1 4.59 0.02 . 1 . . . . 36 PRO HA . 16521 1 473 . 1 1 36 36 PRO HB2 H 1 2.25 0.02 . 2 . . . . 36 PRO HB2 . 16521 1 474 . 1 1 36 36 PRO HB3 H 1 2.01 0.02 . 2 . . . . 36 PRO HB3 . 16521 1 475 . 1 1 36 36 PRO HD2 H 1 3.82 0.02 . 2 . . . . 36 PRO HD2 . 16521 1 476 . 1 1 36 36 PRO HD3 H 1 3.55 0.02 . 2 . . . . 36 PRO HD3 . 16521 1 477 . 1 1 36 36 PRO HG2 H 1 2.01 0.02 . 2 . . . . 36 PRO HG2 . 16521 1 478 . 1 1 36 36 PRO HG3 H 1 1.95 0.02 . 2 . . . . 36 PRO HG3 . 16521 1 479 . 1 1 36 36 PRO C C 13 177.3 0.2 . 1 . . . . 36 PRO C . 16521 1 480 . 1 1 36 36 PRO CA C 13 64.1 0.2 . 1 . . . . 36 PRO CA . 16521 1 481 . 1 1 36 36 PRO CB C 13 32.5 0.2 . 1 . . . . 36 PRO CB . 16521 1 482 . 1 1 36 36 PRO CD C 13 50.8 0.2 . 1 . . . . 36 PRO CD . 16521 1 483 . 1 1 36 36 PRO CG C 13 26.8 0.2 . 1 . . . . 36 PRO CG . 16521 1 484 . 1 1 37 37 ASP H H 1 8.45 0.02 . 1 . . . . 37 ASP H . 16521 1 485 . 1 1 37 37 ASP HA H 1 4.55 0.02 . 1 . . . . 37 ASP HA . 16521 1 486 . 1 1 37 37 ASP HB2 H 1 2.75 0.02 . 2 . . . . 37 ASP HB2 . 16521 1 487 . 1 1 37 37 ASP HB3 H 1 2.75 0.02 . 2 . . . . 37 ASP HB3 . 16521 1 488 . 1 1 37 37 ASP C C 13 175.8 0.2 . 1 . . . . 37 ASP C . 16521 1 489 . 1 1 37 37 ASP CA C 13 54.7 0.2 . 1 . . . . 37 ASP CA . 16521 1 490 . 1 1 37 37 ASP CB C 13 40.2 0.2 . 1 . . . . 37 ASP CB . 16521 1 491 . 1 1 37 37 ASP N N 15 116.4 0.2 . 1 . . . . 37 ASP N . 16521 1 492 . 1 1 38 38 ARG H H 1 7.53 0.02 . 1 . . . . 38 ARG H . 16521 1 493 . 1 1 38 38 ARG HA H 1 4.62 0.02 . 1 . . . . 38 ARG HA . 16521 1 494 . 1 1 38 38 ARG HB2 H 1 1.93 0.02 . 2 . . . . 38 ARG HB2 . 16521 1 495 . 1 1 38 38 ARG HB3 H 1 1.85 0.02 . 2 . . . . 38 ARG HB3 . 16521 1 496 . 1 1 38 38 ARG HD2 H 1 3.25 0.02 . 2 . . . . 38 ARG HD2 . 16521 1 497 . 1 1 38 38 ARG HD3 H 1 3.25 0.02 . 2 . . . . 38 ARG HD3 . 16521 1 498 . 1 1 38 38 ARG HE H 1 7.16 0.02 . 1 . . . . 38 ARG HE . 16521 1 499 . 1 1 38 38 ARG HG2 H 1 1.72 0.02 . 2 . . . . 38 ARG HG2 . 16521 1 500 . 1 1 38 38 ARG HG3 H 1 1.63 0.02 . 2 . . . . 38 ARG HG3 . 16521 1 501 . 1 1 38 38 ARG C C 13 176.2 0.2 . 1 . . . . 38 ARG C . 16521 1 502 . 1 1 38 38 ARG CA C 13 53.9 0.2 . 1 . . . . 38 ARG CA . 16521 1 503 . 1 1 38 38 ARG CB C 13 31.2 0.2 . 1 . . . . 38 ARG CB . 16521 1 504 . 1 1 38 38 ARG CD C 13 42.6 0.2 . 1 . . . . 38 ARG CD . 16521 1 505 . 1 1 38 38 ARG CG C 13 27.1 0.2 . 1 . . . . 38 ARG CG . 16521 1 506 . 1 1 38 38 ARG N N 15 118.5 0.2 . 1 . . . . 38 ARG N . 16521 1 507 . 1 1 38 38 ARG NE N 15 85 0.2 . 1 . . . . 38 ARG NE . 16521 1 508 . 1 1 39 39 THR H H 1 8.49 0.02 . 1 . . . . 39 THR H . 16521 1 509 . 1 1 39 39 THR HA H 1 4.34 0.02 . 1 . . . . 39 THR HA . 16521 1 510 . 1 1 39 39 THR HB H 1 4.05 0.02 . 1 . . . . 39 THR HB . 16521 1 511 . 1 1 39 39 THR HG1 H 1 6.81 0.02 . 1 . . . . 39 THR HG1 . 16521 1 512 . 1 1 39 39 THR HG21 H 1 1.38 0.02 . 1 . . . . 39 THR HG2 . 16521 1 513 . 1 1 39 39 THR HG22 H 1 1.38 0.02 . 1 . . . . 39 THR HG2 . 16521 1 514 . 1 1 39 39 THR HG23 H 1 1.38 0.02 . 1 . . . . 39 THR HG2 . 16521 1 515 . 1 1 39 39 THR CA C 13 61.3 0.2 . 1 . . . . 39 THR CA . 16521 1 516 . 1 1 39 39 THR CB C 13 69.7 0.2 . 1 . . . . 39 THR CB . 16521 1 517 . 1 1 39 39 THR CG2 C 13 21.7 0.2 . 1 . . . . 39 THR CG2 . 16521 1 518 . 1 1 39 39 THR N N 15 121.8 0.2 . 1 . . . . 39 THR N . 16521 1 519 . 1 1 40 40 PRO HA H 1 4.72 0.02 . 1 . . . . 40 PRO HA . 16521 1 520 . 1 1 40 40 PRO HB2 H 1 1.99 0.02 . 2 . . . . 40 PRO HB2 . 16521 1 521 . 1 1 40 40 PRO HB3 H 1 1.68 0.02 . 2 . . . . 40 PRO HB3 . 16521 1 522 . 1 1 40 40 PRO HD2 H 1 4 0.02 . 2 . . . . 40 PRO HD2 . 16521 1 523 . 1 1 40 40 PRO HD3 H 1 3.78 0.02 . 2 . . . . 40 PRO HD3 . 16521 1 524 . 1 1 40 40 PRO HG2 H 1 2.03 0.02 . 2 . . . . 40 PRO HG2 . 16521 1 525 . 1 1 40 40 PRO HG3 H 1 1.99 0.02 . 2 . . . . 40 PRO HG3 . 16521 1 526 . 1 1 40 40 PRO CA C 13 62.2 0.2 . 1 . . . . 40 PRO CA . 16521 1 527 . 1 1 40 40 PRO CB C 13 33.7 0.2 . 1 . . . . 40 PRO CB . 16521 1 528 . 1 1 40 40 PRO CD C 13 50.9 0.2 . 1 . . . . 40 PRO CD . 16521 1 529 . 1 1 40 40 PRO CG C 13 27.3 0.2 . 1 . . . . 40 PRO CG . 16521 1 530 . 1 1 41 41 ILE H H 1 8.76 0.02 . 1 . . . . 41 ILE H . 16521 1 531 . 1 1 41 41 ILE HA H 1 4.63 0.02 . 1 . . . . 41 ILE HA . 16521 1 532 . 1 1 41 41 ILE HB H 1 1.65 0.02 . 1 . . . . 41 ILE HB . 16521 1 533 . 1 1 41 41 ILE HD11 H 1 0.91 0.02 . 1 . . . . 41 ILE HD1 . 16521 1 534 . 1 1 41 41 ILE HD12 H 1 0.91 0.02 . 1 . . . . 41 ILE HD1 . 16521 1 535 . 1 1 41 41 ILE HD13 H 1 0.91 0.02 . 1 . . . . 41 ILE HD1 . 16521 1 536 . 1 1 41 41 ILE HG12 H 1 1.59 0.02 . 2 . . . . 41 ILE HG12 . 16521 1 537 . 1 1 41 41 ILE HG13 H 1 1.36 0.02 . 2 . . . . 41 ILE HG13 . 16521 1 538 . 1 1 41 41 ILE HG21 H 1 0.84 0.02 . 1 . . . . 41 ILE HG2 . 16521 1 539 . 1 1 41 41 ILE HG22 H 1 0.84 0.02 . 1 . . . . 41 ILE HG2 . 16521 1 540 . 1 1 41 41 ILE HG23 H 1 0.84 0.02 . 1 . . . . 41 ILE HG2 . 16521 1 541 . 1 1 41 41 ILE CA C 13 57.3 0.2 . 1 . . . . 41 ILE CA . 16521 1 542 . 1 1 41 41 ILE CB C 13 40.2 0.2 . 1 . . . . 41 ILE CB . 16521 1 543 . 1 1 41 41 ILE CD1 C 13 12.9 0.2 . 1 . . . . 41 ILE CD1 . 16521 1 544 . 1 1 41 41 ILE CG1 C 13 28.1 0.2 . 1 . . . . 41 ILE CG1 . 16521 1 545 . 1 1 41 41 ILE CG2 C 13 16.1 0.2 . 1 . . . . 41 ILE CG2 . 16521 1 546 . 1 1 41 41 ILE N N 15 122.9 0.2 . 1 . . . . 41 ILE N . 16521 1 547 . 1 1 42 42 PRO HA H 1 5.32 0.02 . 1 . . . . 42 PRO HA . 16521 1 548 . 1 1 42 42 PRO HB2 H 1 1.94 0.02 . 2 . . . . 42 PRO HB2 . 16521 1 549 . 1 1 42 42 PRO HB3 H 1 1.64 0.02 . 2 . . . . 42 PRO HB3 . 16521 1 550 . 1 1 42 42 PRO HD2 H 1 3.92 0.02 . 2 . . . . 42 PRO HD2 . 16521 1 551 . 1 1 42 42 PRO HD3 H 1 3.8 0.02 . 2 . . . . 42 PRO HD3 . 16521 1 552 . 1 1 42 42 PRO HG2 H 1 2.08 0.02 . 2 . . . . 42 PRO HG2 . 16521 1 553 . 1 1 42 42 PRO HG3 H 1 2 0.02 . 2 . . . . 42 PRO HG3 . 16521 1 554 . 1 1 42 42 PRO C C 13 177.2 0.2 . 1 . . . . 42 PRO C . 16521 1 555 . 1 1 42 42 PRO CA C 13 61.1 0.2 . 1 . . . . 42 PRO CA . 16521 1 556 . 1 1 42 42 PRO CB C 13 33.1 0.2 . 1 . . . . 42 PRO CB . 16521 1 557 . 1 1 42 42 PRO CD C 13 51.2 0.2 . 1 . . . . 42 PRO CD . 16521 1 558 . 1 1 42 42 PRO CG C 13 26.7 0.2 . 1 . . . . 42 PRO CG . 16521 1 559 . 1 1 43 43 THR H H 1 8.58 0.02 . 1 . . . . 43 THR H . 16521 1 560 . 1 1 43 43 THR HA H 1 4.54 0.02 . 1 . . . . 43 THR HA . 16521 1 561 . 1 1 43 43 THR HB H 1 3.84 0.02 . 1 . . . . 43 THR HB . 16521 1 562 . 1 1 43 43 THR HG21 H 1 0.97 0.02 . 1 . . . . 43 THR HG2 . 16521 1 563 . 1 1 43 43 THR HG22 H 1 0.97 0.02 . 1 . . . . 43 THR HG2 . 16521 1 564 . 1 1 43 43 THR HG23 H 1 0.97 0.02 . 1 . . . . 43 THR HG2 . 16521 1 565 . 1 1 43 43 THR C C 13 171.9 0.2 . 1 . . . . 43 THR C . 16521 1 566 . 1 1 43 43 THR CA C 13 61 0.2 . 1 . . . . 43 THR CA . 16521 1 567 . 1 1 43 43 THR CB C 13 70.5 0.2 . 1 . . . . 43 THR CB . 16521 1 568 . 1 1 43 43 THR CG2 C 13 20.6 0.2 . 1 . . . . 43 THR CG2 . 16521 1 569 . 1 1 43 43 THR N N 15 114.2 0.2 . 1 . . . . 43 THR N . 16521 1 570 . 1 1 44 44 THR H H 1 8.11 0.02 . 1 . . . . 44 THR H . 16521 1 571 . 1 1 44 44 THR HA H 1 4.94 0.02 . 1 . . . . 44 THR HA . 16521 1 572 . 1 1 44 44 THR HB H 1 4.15 0.02 . 1 . . . . 44 THR HB . 16521 1 573 . 1 1 44 44 THR HG1 H 1 6.65 0.02 . 1 . . . . 44 THR HG1 . 16521 1 574 . 1 1 44 44 THR HG21 H 1 1.16 0.02 . 1 . . . . 44 THR HG2 . 16521 1 575 . 1 1 44 44 THR HG22 H 1 1.16 0.02 . 1 . . . . 44 THR HG2 . 16521 1 576 . 1 1 44 44 THR HG23 H 1 1.16 0.02 . 1 . . . . 44 THR HG2 . 16521 1 577 . 1 1 44 44 THR C C 13 171.8 0.2 . 1 . . . . 44 THR C . 16521 1 578 . 1 1 44 44 THR CA C 13 59.5 0.2 . 1 . . . . 44 THR CA . 16521 1 579 . 1 1 44 44 THR CB C 13 70.9 0.2 . 1 . . . . 44 THR CB . 16521 1 580 . 1 1 44 44 THR CG2 C 13 19.1 0.2 . 1 . . . . 44 THR CG2 . 16521 1 581 . 1 1 44 44 THR N N 15 118.4 0.2 . 1 . . . . 44 THR N . 16521 1 582 . 1 1 45 45 TYR H H 1 7.83 0.02 . 1 . . . . 45 TYR H . 16521 1 583 . 1 1 45 45 TYR HA H 1 5.07 0.02 . 1 . . . . 45 TYR HA . 16521 1 584 . 1 1 45 45 TYR HB2 H 1 3.21 0.02 . 2 . . . . 45 TYR HB2 . 16521 1 585 . 1 1 45 45 TYR HB3 H 1 2.78 0.02 . 2 . . . . 45 TYR HB3 . 16521 1 586 . 1 1 45 45 TYR HD1 H 1 7.2 0.02 . 3 . . . . 45 TYR HD1 . 16521 1 587 . 1 1 45 45 TYR HD2 H 1 7.2 0.02 . 3 . . . . 45 TYR HD2 . 16521 1 588 . 1 1 45 45 TYR HE1 H 1 6.86 0.02 . 3 . . . . 45 TYR HE1 . 16521 1 589 . 1 1 45 45 TYR HE2 H 1 6.86 0.02 . 3 . . . . 45 TYR HE2 . 16521 1 590 . 1 1 45 45 TYR CA C 13 55.2 0.2 . 1 . . . . 45 TYR CA . 16521 1 591 . 1 1 45 45 TYR CB C 13 43.6 0.2 . 1 . . . . 45 TYR CB . 16521 1 592 . 1 1 45 45 TYR CD1 C 13 133.3 0.2 . 3 . . . . 45 TYR CD1 . 16521 1 593 . 1 1 45 45 TYR CD2 C 13 133.3 0.2 . 3 . . . . 45 TYR CD2 . 16521 1 594 . 1 1 45 45 TYR CE1 C 13 118.6 0.2 . 3 . . . . 45 TYR CE1 . 16521 1 595 . 1 1 45 45 TYR CE2 C 13 118.6 0.2 . 3 . . . . 45 TYR CE2 . 16521 1 596 . 1 1 45 45 TYR N N 15 124.5 0.2 . 1 . . . . 45 TYR N . 16521 1 597 . 1 1 46 46 PRO HA H 1 4.46 0.02 . 1 . . . . 46 PRO HA . 16521 1 598 . 1 1 46 46 PRO HB2 H 1 2.09 0.02 . 2 . . . . 46 PRO HB2 . 16521 1 599 . 1 1 46 46 PRO HB3 H 1 1.72 0.02 . 2 . . . . 46 PRO HB3 . 16521 1 600 . 1 1 46 46 PRO HD2 H 1 3.37 0.02 . 2 . . . . 46 PRO HD2 . 16521 1 601 . 1 1 46 46 PRO HD3 H 1 2.48 0.02 . 2 . . . . 46 PRO HD3 . 16521 1 602 . 1 1 46 46 PRO HG2 H 1 1.81 0.02 . 2 . . . . 46 PRO HG2 . 16521 1 603 . 1 1 46 46 PRO HG3 H 1 1.52 0.02 . 2 . . . . 46 PRO HG3 . 16521 1 604 . 1 1 46 46 PRO C C 13 174.1 0.2 . 1 . . . . 46 PRO C . 16521 1 605 . 1 1 46 46 PRO CA C 13 62.6 0.2 . 1 . . . . 46 PRO CA . 16521 1 606 . 1 1 46 46 PRO CB C 13 28.8 0.2 . 1 . . . . 46 PRO CB . 16521 1 607 . 1 1 46 46 PRO CD C 13 50.4 0.2 . 1 . . . . 46 PRO CD . 16521 1 608 . 1 1 46 46 PRO CG C 13 27.1 0.2 . 1 . . . . 46 PRO CG . 16521 1 609 . 1 1 47 47 GLU H H 1 7.8 0.02 . 1 . . . . 47 GLU H . 16521 1 610 . 1 1 47 47 GLU HA H 1 4.06 0.02 . 1 . . . . 47 GLU HA . 16521 1 611 . 1 1 47 47 GLU HB2 H 1 1.9 0.02 . 2 . . . . 47 GLU HB2 . 16521 1 612 . 1 1 47 47 GLU HB3 H 1 1.81 0.02 . 2 . . . . 47 GLU HB3 . 16521 1 613 . 1 1 47 47 GLU HG2 H 1 2.06 0.02 . 2 . . . . 47 GLU HG2 . 16521 1 614 . 1 1 47 47 GLU HG3 H 1 2.06 0.02 . 2 . . . . 47 GLU HG3 . 16521 1 615 . 1 1 47 47 GLU C C 13 172.8 0.2 . 1 . . . . 47 GLU C . 16521 1 616 . 1 1 47 47 GLU CA C 13 55.4 0.2 . 1 . . . . 47 GLU CA . 16521 1 617 . 1 1 47 47 GLU CB C 13 33.4 0.2 . 1 . . . . 47 GLU CB . 16521 1 618 . 1 1 47 47 GLU CG C 13 36.7 0.2 . 1 . . . . 47 GLU CG . 16521 1 619 . 1 1 47 47 GLU N N 15 124.3 0.2 . 1 . . . . 47 GLU N . 16521 1 620 . 1 1 48 48 PHE H H 1 7.88 0.02 . 1 . . . . 48 PHE H . 16521 1 621 . 1 1 48 48 PHE HA H 1 5.25 0.02 . 1 . . . . 48 PHE HA . 16521 1 622 . 1 1 48 48 PHE HB2 H 1 2.78 0.02 . 2 . . . . 48 PHE HB2 . 16521 1 623 . 1 1 48 48 PHE HB3 H 1 2.74 0.02 . 2 . . . . 48 PHE HB3 . 16521 1 624 . 1 1 48 48 PHE HD1 H 1 6.85 0.02 . 3 . . . . 48 PHE HD1 . 16521 1 625 . 1 1 48 48 PHE HD2 H 1 6.85 0.02 . 3 . . . . 48 PHE HD2 . 16521 1 626 . 1 1 48 48 PHE HE1 H 1 7.18 0.02 . 3 . . . . 48 PHE HE1 . 16521 1 627 . 1 1 48 48 PHE HE2 H 1 7.18 0.02 . 3 . . . . 48 PHE HE2 . 16521 1 628 . 1 1 48 48 PHE HZ H 1 7.17 0.02 . 1 . . . . 48 PHE HZ . 16521 1 629 . 1 1 48 48 PHE C C 13 176.2 0.2 . 1 . . . . 48 PHE C . 16521 1 630 . 1 1 48 48 PHE CA C 13 55.8 0.2 . 1 . . . . 48 PHE CA . 16521 1 631 . 1 1 48 48 PHE CB C 13 41.5 0.2 . 1 . . . . 48 PHE CB . 16521 1 632 . 1 1 48 48 PHE CD1 C 13 132.2 0.2 . 3 . . . . 48 PHE CD1 . 16521 1 633 . 1 1 48 48 PHE CD2 C 13 132.2 0.2 . 3 . . . . 48 PHE CD2 . 16521 1 634 . 1 1 48 48 PHE CE1 C 13 131.2 0.2 . 3 . . . . 48 PHE CE1 . 16521 1 635 . 1 1 48 48 PHE CE2 C 13 131.2 0.2 . 3 . . . . 48 PHE CE2 . 16521 1 636 . 1 1 48 48 PHE CZ C 13 129.5 0.2 . 1 . . . . 48 PHE CZ . 16521 1 637 . 1 1 48 48 PHE N N 15 117.7 0.2 . 1 . . . . 48 PHE N . 16521 1 638 . 1 1 49 49 TYR H H 1 9.57 0.02 . 1 . . . . 49 TYR H . 16521 1 639 . 1 1 49 49 TYR HA H 1 4.85 0.02 . 1 . . . . 49 TYR HA . 16521 1 640 . 1 1 49 49 TYR HB2 H 1 3.64 0.02 . 2 . . . . 49 TYR HB2 . 16521 1 641 . 1 1 49 49 TYR HB3 H 1 2.68 0.02 . 2 . . . . 49 TYR HB3 . 16521 1 642 . 1 1 49 49 TYR HD1 H 1 7.27 0.02 . 3 . . . . 49 TYR HD1 . 16521 1 643 . 1 1 49 49 TYR HD2 H 1 7.27 0.02 . 3 . . . . 49 TYR HD2 . 16521 1 644 . 1 1 49 49 TYR HE1 H 1 6.71 0.02 . 3 . . . . 49 TYR HE1 . 16521 1 645 . 1 1 49 49 TYR HE2 H 1 6.71 0.02 . 3 . . . . 49 TYR HE2 . 16521 1 646 . 1 1 49 49 TYR C C 13 175.7 0.2 . 1 . . . . 49 TYR C . 16521 1 647 . 1 1 49 49 TYR CA C 13 58.1 0.2 . 1 . . . . 49 TYR CA . 16521 1 648 . 1 1 49 49 TYR CB C 13 42.2 0.2 . 1 . . . . 49 TYR CB . 16521 1 649 . 1 1 49 49 TYR CD1 C 13 132.8 0.2 . 3 . . . . 49 TYR CD1 . 16521 1 650 . 1 1 49 49 TYR CD2 C 13 132.8 0.2 . 3 . . . . 49 TYR CD2 . 16521 1 651 . 1 1 49 49 TYR CE1 C 13 118.6 0.2 . 3 . . . . 49 TYR CE1 . 16521 1 652 . 1 1 49 49 TYR CE2 C 13 118.6 0.2 . 3 . . . . 49 TYR CE2 . 16521 1 653 . 1 1 49 49 TYR N N 15 120.4 0.2 . 1 . . . . 49 TYR N . 16521 1 654 . 1 1 50 50 ASP H H 1 8.9 0.02 . 1 . . . . 50 ASP H . 16521 1 655 . 1 1 50 50 ASP HA H 1 4.94 0.02 . 1 . . . . 50 ASP HA . 16521 1 656 . 1 1 50 50 ASP HB2 H 1 2.93 0.02 . 2 . . . . 50 ASP HB2 . 16521 1 657 . 1 1 50 50 ASP HB3 H 1 2.74 0.02 . 2 . . . . 50 ASP HB3 . 16521 1 658 . 1 1 50 50 ASP C C 13 176.5 0.2 . 1 . . . . 50 ASP C . 16521 1 659 . 1 1 50 50 ASP CA C 13 57.3 0.2 . 1 . . . . 50 ASP CA . 16521 1 660 . 1 1 50 50 ASP CB C 13 41.8 0.2 . 1 . . . . 50 ASP CB . 16521 1 661 . 1 1 50 50 ASP N N 15 122.4 0.2 . 1 . . . . 50 ASP N . 16521 1 662 . 1 1 51 51 LEU H H 1 8.44 0.02 . 1 . . . . 51 LEU H . 16521 1 663 . 1 1 51 51 LEU HA H 1 4.69 0.02 . 1 . . . . 51 LEU HA . 16521 1 664 . 1 1 51 51 LEU HB2 H 1 1.8 0.02 . 2 . . . . 51 LEU HB2 . 16521 1 665 . 1 1 51 51 LEU HB3 H 1 1.49 0.02 . 2 . . . . 51 LEU HB3 . 16521 1 666 . 1 1 51 51 LEU HD11 H 1 0.99 0.02 . 1 . . . . 51 LEU HD1 . 16521 1 667 . 1 1 51 51 LEU HD12 H 1 0.99 0.02 . 1 . . . . 51 LEU HD1 . 16521 1 668 . 1 1 51 51 LEU HD13 H 1 0.99 0.02 . 1 . . . . 51 LEU HD1 . 16521 1 669 . 1 1 51 51 LEU HD21 H 1 0.94 0.02 . 1 . . . . 51 LEU HD2 . 16521 1 670 . 1 1 51 51 LEU HD22 H 1 0.94 0.02 . 1 . . . . 51 LEU HD2 . 16521 1 671 . 1 1 51 51 LEU HD23 H 1 0.94 0.02 . 1 . . . . 51 LEU HD2 . 16521 1 672 . 1 1 51 51 LEU HG H 1 1.71 0.02 . 1 . . . . 51 LEU HG . 16521 1 673 . 1 1 51 51 LEU C C 13 176.8 0.2 . 1 . . . . 51 LEU C . 16521 1 674 . 1 1 51 51 LEU CA C 13 53.2 0.2 . 1 . . . . 51 LEU CA . 16521 1 675 . 1 1 51 51 LEU CB C 13 43.3 0.2 . 1 . . . . 51 LEU CB . 16521 1 676 . 1 1 51 51 LEU CD1 C 13 25.2 0.2 . 1 . . . . 51 LEU CD1 . 16521 1 677 . 1 1 51 51 LEU CD2 C 13 23.4 0.2 . 1 . . . . 51 LEU CD2 . 16521 1 678 . 1 1 51 51 LEU CG C 13 27.2 0.2 . 1 . . . . 51 LEU CG . 16521 1 679 . 1 1 51 51 LEU N N 15 117.6 0.2 . 1 . . . . 51 LEU N . 16521 1 680 . 1 1 52 52 GLU H H 1 8.36 0.02 . 1 . . . . 52 GLU H . 16521 1 681 . 1 1 52 52 GLU HA H 1 2.48 0.02 . 1 . . . . 52 GLU HA . 16521 1 682 . 1 1 52 52 GLU HB2 H 1 1.09 0.02 . 2 . . . . 52 GLU HB2 . 16521 1 683 . 1 1 52 52 GLU HB3 H 1 0.99 0.02 . 2 . . . . 52 GLU HB3 . 16521 1 684 . 1 1 52 52 GLU HG2 H 1 1.38 0.02 . 2 . . . . 52 GLU HG2 . 16521 1 685 . 1 1 52 52 GLU HG3 H 1 0.96 0.02 . 2 . . . . 52 GLU HG3 . 16521 1 686 . 1 1 52 52 GLU C C 13 177.8 0.2 . 1 . . . . 52 GLU C . 16521 1 687 . 1 1 52 52 GLU CA C 13 59.5 0.2 . 1 . . . . 52 GLU CA . 16521 1 688 . 1 1 52 52 GLU CB C 13 29.6 0.2 . 1 . . . . 52 GLU CB . 16521 1 689 . 1 1 52 52 GLU CG C 13 35.3 0.2 . 1 . . . . 52 GLU CG . 16521 1 690 . 1 1 52 52 GLU N N 15 127.2 0.2 . 1 . . . . 52 GLU N . 16521 1 691 . 1 1 53 53 ALA H H 1 8.39 0.02 . 1 . . . . 53 ALA H . 16521 1 692 . 1 1 53 53 ALA HA H 1 4 0.02 . 1 . . . . 53 ALA HA . 16521 1 693 . 1 1 53 53 ALA HB1 H 1 1.3 0.02 . 1 . . . . 53 ALA HB . 16521 1 694 . 1 1 53 53 ALA HB2 H 1 1.3 0.02 . 1 . . . . 53 ALA HB . 16521 1 695 . 1 1 53 53 ALA HB3 H 1 1.3 0.02 . 1 . . . . 53 ALA HB . 16521 1 696 . 1 1 53 53 ALA C C 13 180.6 0.2 . 1 . . . . 53 ALA C . 16521 1 697 . 1 1 53 53 ALA CA C 13 54.7 0.2 . 1 . . . . 53 ALA CA . 16521 1 698 . 1 1 53 53 ALA CB C 13 18.6 0.2 . 1 . . . . 53 ALA CB . 16521 1 699 . 1 1 53 53 ALA N N 15 117.9 0.2 . 1 . . . . 53 ALA N . 16521 1 700 . 1 1 54 54 ASP H H 1 6.61 0.02 . 1 . . . . 54 ASP H . 16521 1 701 . 1 1 54 54 ASP HA H 1 4.31 0.02 . 1 . . . . 54 ASP HA . 16521 1 702 . 1 1 54 54 ASP HB2 H 1 2.77 0.02 . 2 . . . . 54 ASP HB2 . 16521 1 703 . 1 1 54 54 ASP HB3 H 1 2.41 0.02 . 2 . . . . 54 ASP HB3 . 16521 1 704 . 1 1 54 54 ASP C C 13 176.8 0.2 . 1 . . . . 54 ASP C . 16521 1 705 . 1 1 54 54 ASP CA C 13 57 0.2 . 1 . . . . 54 ASP CA . 16521 1 706 . 1 1 54 54 ASP CB C 13 40.5 0.2 . 1 . . . . 54 ASP CB . 16521 1 707 . 1 1 54 54 ASP N N 15 116.2 0.2 . 1 . . . . 54 ASP N . 16521 1 708 . 1 1 55 55 ALA H H 1 6.93 0.02 . 1 . . . . 55 ALA H . 16521 1 709 . 1 1 55 55 ALA HA H 1 3.47 0.02 . 1 . . . . 55 ALA HA . 16521 1 710 . 1 1 55 55 ALA HB1 H 1 1.36 0.02 . 1 . . . . 55 ALA HB . 16521 1 711 . 1 1 55 55 ALA HB2 H 1 1.36 0.02 . 1 . . . . 55 ALA HB . 16521 1 712 . 1 1 55 55 ALA HB3 H 1 1.36 0.02 . 1 . . . . 55 ALA HB . 16521 1 713 . 1 1 55 55 ALA C C 13 179.3 0.2 . 1 . . . . 55 ALA C . 16521 1 714 . 1 1 55 55 ALA CA C 13 55.2 0.2 . 1 . . . . 55 ALA CA . 16521 1 715 . 1 1 55 55 ALA CB C 13 18.2 0.2 . 1 . . . . 55 ALA CB . 16521 1 716 . 1 1 55 55 ALA N N 15 120.1 0.2 . 1 . . . . 55 ALA N . 16521 1 717 . 1 1 56 56 GLU H H 1 8.24 0.02 . 1 . . . . 56 GLU H . 16521 1 718 . 1 1 56 56 GLU HA H 1 4.24 0.02 . 1 . . . . 56 GLU HA . 16521 1 719 . 1 1 56 56 GLU HB2 H 1 1.99 0.02 . 2 . . . . 56 GLU HB2 . 16521 1 720 . 1 1 56 56 GLU HB3 H 1 1.99 0.02 . 2 . . . . 56 GLU HB3 . 16521 1 721 . 1 1 56 56 GLU HG2 H 1 2.53 0.02 . 2 . . . . 56 GLU HG2 . 16521 1 722 . 1 1 56 56 GLU HG3 H 1 1.98 0.02 . 2 . . . . 56 GLU HG3 . 16521 1 723 . 1 1 56 56 GLU C C 13 180.2 0.2 . 1 . . . . 56 GLU C . 16521 1 724 . 1 1 56 56 GLU CA C 13 59.6 0.2 . 1 . . . . 56 GLU CA . 16521 1 725 . 1 1 56 56 GLU CB C 13 29.2 0.2 . 1 . . . . 56 GLU CB . 16521 1 726 . 1 1 56 56 GLU CG C 13 37.3 0.2 . 1 . . . . 56 GLU CG . 16521 1 727 . 1 1 56 56 GLU N N 15 116.2 0.2 . 1 . . . . 56 GLU N . 16521 1 728 . 1 1 57 57 ARG H H 1 8 0.02 . 1 . . . . 57 ARG H . 16521 1 729 . 1 1 57 57 ARG HA H 1 3.97 0.02 . 1 . . . . 57 ARG HA . 16521 1 730 . 1 1 57 57 ARG HB2 H 1 1.95 0.02 . 2 . . . . 57 ARG HB2 . 16521 1 731 . 1 1 57 57 ARG HB3 H 1 1.95 0.02 . 2 . . . . 57 ARG HB3 . 16521 1 732 . 1 1 57 57 ARG HD2 H 1 3.23 0.02 . 2 . . . . 57 ARG HD2 . 16521 1 733 . 1 1 57 57 ARG HD3 H 1 3.23 0.02 . 2 . . . . 57 ARG HD3 . 16521 1 734 . 1 1 57 57 ARG HE H 1 7.42 0.02 . 1 . . . . 57 ARG HE . 16521 1 735 . 1 1 57 57 ARG HG2 H 1 1.68 0.02 . 2 . . . . 57 ARG HG2 . 16521 1 736 . 1 1 57 57 ARG HG3 H 1 1.52 0.02 . 2 . . . . 57 ARG HG3 . 16521 1 737 . 1 1 57 57 ARG C C 13 179.9 0.2 . 1 . . . . 57 ARG C . 16521 1 738 . 1 1 57 57 ARG CA C 13 60.1 0.2 . 1 . . . . 57 ARG CA . 16521 1 739 . 1 1 57 57 ARG CB C 13 29.9 0.2 . 1 . . . . 57 ARG CB . 16521 1 740 . 1 1 57 57 ARG CD C 13 43.1 0.2 . 1 . . . . 57 ARG CD . 16521 1 741 . 1 1 57 57 ARG CG C 13 27.8 0.2 . 1 . . . . 57 ARG CG . 16521 1 742 . 1 1 57 57 ARG N N 15 122.4 0.2 . 1 . . . . 57 ARG N . 16521 1 743 . 1 1 57 57 ARG NE N 15 84.8 0.2 . 1 . . . . 57 ARG NE . 16521 1 744 . 1 1 58 58 VAL H H 1 7.96 0.02 . 1 . . . . 58 VAL H . 16521 1 745 . 1 1 58 58 VAL HA H 1 3.6 0.02 . 1 . . . . 58 VAL HA . 16521 1 746 . 1 1 58 58 VAL HB H 1 1.79 0.02 . 1 . . . . 58 VAL HB . 16521 1 747 . 1 1 58 58 VAL HG11 H 1 0.8 0.02 . 1 . . . . 58 VAL HG1 . 16521 1 748 . 1 1 58 58 VAL HG12 H 1 0.8 0.02 . 1 . . . . 58 VAL HG1 . 16521 1 749 . 1 1 58 58 VAL HG13 H 1 0.8 0.02 . 1 . . . . 58 VAL HG1 . 16521 1 750 . 1 1 58 58 VAL HG21 H 1 0.82 0.02 . 1 . . . . 58 VAL HG2 . 16521 1 751 . 1 1 58 58 VAL HG22 H 1 0.82 0.02 . 1 . . . . 58 VAL HG2 . 16521 1 752 . 1 1 58 58 VAL HG23 H 1 0.82 0.02 . 1 . . . . 58 VAL HG2 . 16521 1 753 . 1 1 58 58 VAL C C 13 177.8 0.2 . 1 . . . . 58 VAL C . 16521 1 754 . 1 1 58 58 VAL CA C 13 65.9 0.2 . 1 . . . . 58 VAL CA . 16521 1 755 . 1 1 58 58 VAL CB C 13 31.7 0.2 . 1 . . . . 58 VAL CB . 16521 1 756 . 1 1 58 58 VAL CG1 C 13 21.5 0.2 . 1 . . . . 58 VAL CG1 . 16521 1 757 . 1 1 58 58 VAL CG2 C 13 22.4 0.2 . 1 . . . . 58 VAL CG2 . 16521 1 758 . 1 1 58 58 VAL N N 15 121.1 0.2 . 1 . . . . 58 VAL N . 16521 1 759 . 1 1 59 59 SER H H 1 8.41 0.02 . 1 . . . . 59 SER H . 16521 1 760 . 1 1 59 59 SER HA H 1 4.42 0.02 . 1 . . . . 59 SER HA . 16521 1 761 . 1 1 59 59 SER HB2 H 1 3.98 0.02 . 2 . . . . 59 SER HB2 . 16521 1 762 . 1 1 59 59 SER HB3 H 1 3.98 0.02 . 2 . . . . 59 SER HB3 . 16521 1 763 . 1 1 59 59 SER HG H 1 6.33 0.02 . 1 . . . . 59 SER HG . 16521 1 764 . 1 1 59 59 SER C C 13 174.7 0.2 . 1 . . . . 59 SER C . 16521 1 765 . 1 1 59 59 SER CA C 13 62.5 0.2 . 1 . . . . 59 SER CA . 16521 1 766 . 1 1 59 59 SER N N 15 119.8 0.2 . 1 . . . . 59 SER N . 16521 1 767 . 1 1 60 60 ILE H H 1 7.02 0.02 . 1 . . . . 60 ILE H . 16521 1 768 . 1 1 60 60 ILE HA H 1 3.51 0.02 . 1 . . . . 60 ILE HA . 16521 1 769 . 1 1 60 60 ILE HB H 1 1.91 0.02 . 1 . . . . 60 ILE HB . 16521 1 770 . 1 1 60 60 ILE HD11 H 1 0.91 0.02 . 1 . . . . 60 ILE HD1 . 16521 1 771 . 1 1 60 60 ILE HD12 H 1 0.91 0.02 . 1 . . . . 60 ILE HD1 . 16521 1 772 . 1 1 60 60 ILE HD13 H 1 0.91 0.02 . 1 . . . . 60 ILE HD1 . 16521 1 773 . 1 1 60 60 ILE HG12 H 1 1.87 0.02 . 2 . . . . 60 ILE HG12 . 16521 1 774 . 1 1 60 60 ILE HG13 H 1 0.75 0.02 . 2 . . . . 60 ILE HG13 . 16521 1 775 . 1 1 60 60 ILE HG21 H 1 0.77 0.02 . 1 . . . . 60 ILE HG2 . 16521 1 776 . 1 1 60 60 ILE HG22 H 1 0.77 0.02 . 1 . . . . 60 ILE HG2 . 16521 1 777 . 1 1 60 60 ILE HG23 H 1 0.77 0.02 . 1 . . . . 60 ILE HG2 . 16521 1 778 . 1 1 60 60 ILE C C 13 176.9 0.2 . 1 . . . . 60 ILE C . 16521 1 779 . 1 1 60 60 ILE CA C 13 65.3 0.2 . 1 . . . . 60 ILE CA . 16521 1 780 . 1 1 60 60 ILE CB C 13 38.2 0.2 . 1 . . . . 60 ILE CB . 16521 1 781 . 1 1 60 60 ILE CD1 C 13 13.5 0.2 . 1 . . . . 60 ILE CD1 . 16521 1 782 . 1 1 60 60 ILE CG1 C 13 29.4 0.2 . 1 . . . . 60 ILE CG1 . 16521 1 783 . 1 1 60 60 ILE CG2 C 13 17.2 0.2 . 1 . . . . 60 ILE CG2 . 16521 1 784 . 1 1 60 60 ILE N N 15 121.8 0.2 . 1 . . . . 60 ILE N . 16521 1 785 . 1 1 61 61 ALA H H 1 6.98 0.02 . 1 . . . . 61 ALA H . 16521 1 786 . 1 1 61 61 ALA HA H 1 3.85 0.02 . 1 . . . . 61 ALA HA . 16521 1 787 . 1 1 61 61 ALA HB1 H 1 1.44 0.02 . 1 . . . . 61 ALA HB . 16521 1 788 . 1 1 61 61 ALA HB2 H 1 1.44 0.02 . 1 . . . . 61 ALA HB . 16521 1 789 . 1 1 61 61 ALA HB3 H 1 1.44 0.02 . 1 . . . . 61 ALA HB . 16521 1 790 . 1 1 61 61 ALA C C 13 181.1 0.2 . 1 . . . . 61 ALA C . 16521 1 791 . 1 1 61 61 ALA CA C 13 55.4 0.2 . 1 . . . . 61 ALA CA . 16521 1 792 . 1 1 61 61 ALA CB C 13 17.9 0.2 . 1 . . . . 61 ALA CB . 16521 1 793 . 1 1 61 61 ALA N N 15 122.2 0.2 . 1 . . . . 61 ALA N . 16521 1 794 . 1 1 62 62 CYS H H 1 8.6 0.02 . 1 . . . . 62 CYS H . 16521 1 795 . 1 1 62 62 CYS HA H 1 4.01 0.02 . 1 . . . . 62 CYS HA . 16521 1 796 . 1 1 62 62 CYS HB2 H 1 2.82 0.02 . 2 . . . . 62 CYS HB2 . 16521 1 797 . 1 1 62 62 CYS HB3 H 1 2.76 0.02 . 2 . . . . 62 CYS HB3 . 16521 1 798 . 1 1 62 62 CYS C C 13 176.7 0.2 . 1 . . . . 62 CYS C . 16521 1 799 . 1 1 62 62 CYS CA C 13 62.4 0.2 . 1 . . . . 62 CYS CA . 16521 1 800 . 1 1 62 62 CYS CB C 13 26.3 0.2 . 1 . . . . 62 CYS CB . 16521 1 801 . 1 1 62 62 CYS N N 15 115.7 0.2 . 1 . . . . 62 CYS N . 16521 1 802 . 1 1 63 63 ALA H H 1 7.65 0.02 . 1 . . . . 63 ALA H . 16521 1 803 . 1 1 63 63 ALA HA H 1 3.98 0.02 . 1 . . . . 63 ALA HA . 16521 1 804 . 1 1 63 63 ALA HB1 H 1 1.3 0.02 . 1 . . . . 63 ALA HB . 16521 1 805 . 1 1 63 63 ALA HB2 H 1 1.3 0.02 . 1 . . . . 63 ALA HB . 16521 1 806 . 1 1 63 63 ALA HB3 H 1 1.3 0.02 . 1 . . . . 63 ALA HB . 16521 1 807 . 1 1 63 63 ALA C C 13 178.9 0.2 . 1 . . . . 63 ALA C . 16521 1 808 . 1 1 63 63 ALA CA C 13 55.1 0.2 . 1 . . . . 63 ALA CA . 16521 1 809 . 1 1 63 63 ALA CB C 13 19.2 0.2 . 1 . . . . 63 ALA CB . 16521 1 810 . 1 1 63 63 ALA N N 15 123.4 0.2 . 1 . . . . 63 ALA N . 16521 1 811 . 1 1 64 64 LYS H H 1 7.99 0.02 . 1 . . . . 64 LYS H . 16521 1 812 . 1 1 64 64 LYS HA H 1 3.59 0.02 . 1 . . . . 64 LYS HA . 16521 1 813 . 1 1 64 64 LYS HB2 H 1 1.58 0.02 . 2 . . . . 64 LYS HB2 . 16521 1 814 . 1 1 64 64 LYS HB3 H 1 1.29 0.02 . 2 . . . . 64 LYS HB3 . 16521 1 815 . 1 1 64 64 LYS HD2 H 1 1.17 0.02 . 2 . . . . 64 LYS HD2 . 16521 1 816 . 1 1 64 64 LYS HD3 H 1 0.92 0.02 . 2 . . . . 64 LYS HD3 . 16521 1 817 . 1 1 64 64 LYS HE2 H 1 2.38 0.02 . 2 . . . . 64 LYS HE2 . 16521 1 818 . 1 1 64 64 LYS HE3 H 1 2.2 0.02 . 2 . . . . 64 LYS HE3 . 16521 1 819 . 1 1 64 64 LYS HG2 H 1 1.21 0.02 . 2 . . . . 64 LYS HG2 . 16521 1 820 . 1 1 64 64 LYS HG3 H 1 -0.31 0.02 . 2 . . . . 64 LYS HG3 . 16521 1 821 . 1 1 64 64 LYS C C 13 177.6 0.2 . 1 . . . . 64 LYS C . 16521 1 822 . 1 1 64 64 LYS CA C 13 60.8 0.2 . 1 . . . . 64 LYS CA . 16521 1 823 . 1 1 64 64 LYS CB C 13 32.4 0.2 . 1 . . . . 64 LYS CB . 16521 1 824 . 1 1 64 64 LYS CD C 13 29.8 0.2 . 1 . . . . 64 LYS CD . 16521 1 825 . 1 1 64 64 LYS CE C 13 41.6 0.2 . 1 . . . . 64 LYS CE . 16521 1 826 . 1 1 64 64 LYS CG C 13 25.8 0.2 . 1 . . . . 64 LYS CG . 16521 1 827 . 1 1 64 64 LYS N N 15 116.7 0.2 . 1 . . . . 64 LYS N . 16521 1 828 . 1 1 65 65 ILE H H 1 7.1 0.02 . 1 . . . . 65 ILE H . 16521 1 829 . 1 1 65 65 ILE HA H 1 3.79 0.02 . 1 . . . . 65 ILE HA . 16521 1 830 . 1 1 65 65 ILE HB H 1 1.99 0.02 . 1 . . . . 65 ILE HB . 16521 1 831 . 1 1 65 65 ILE HD11 H 1 0.84 0.02 . 1 . . . . 65 ILE HD1 . 16521 1 832 . 1 1 65 65 ILE HD12 H 1 0.84 0.02 . 1 . . . . 65 ILE HD1 . 16521 1 833 . 1 1 65 65 ILE HD13 H 1 0.84 0.02 . 1 . . . . 65 ILE HD1 . 16521 1 834 . 1 1 65 65 ILE HG12 H 1 1.71 0.02 . 2 . . . . 65 ILE HG12 . 16521 1 835 . 1 1 65 65 ILE HG13 H 1 1.21 0.02 . 2 . . . . 65 ILE HG13 . 16521 1 836 . 1 1 65 65 ILE HG21 H 1 0.97 0.02 . 1 . . . . 65 ILE HG2 . 16521 1 837 . 1 1 65 65 ILE HG22 H 1 0.97 0.02 . 1 . . . . 65 ILE HG2 . 16521 1 838 . 1 1 65 65 ILE HG23 H 1 0.97 0.02 . 1 . . . . 65 ILE HG2 . 16521 1 839 . 1 1 65 65 ILE C C 13 179 0.2 . 1 . . . . 65 ILE C . 16521 1 840 . 1 1 65 65 ILE CA C 13 64.9 0.2 . 1 . . . . 65 ILE CA . 16521 1 841 . 1 1 65 65 ILE CB C 13 38 0.2 . 1 . . . . 65 ILE CB . 16521 1 842 . 1 1 65 65 ILE CD1 C 13 13 0.2 . 1 . . . . 65 ILE CD1 . 16521 1 843 . 1 1 65 65 ILE CG1 C 13 29.1 0.2 . 1 . . . . 65 ILE CG1 . 16521 1 844 . 1 1 65 65 ILE CG2 C 13 17.2 0.2 . 1 . . . . 65 ILE CG2 . 16521 1 845 . 1 1 65 65 ILE N N 15 117.3 0.2 . 1 . . . . 65 ILE N . 16521 1 846 . 1 1 66 66 ILE H H 1 7.19 0.02 . 1 . . . . 66 ILE H . 16521 1 847 . 1 1 66 66 ILE HA H 1 3.98 0.02 . 1 . . . . 66 ILE HA . 16521 1 848 . 1 1 66 66 ILE HB H 1 2.07 0.02 . 1 . . . . 66 ILE HB . 16521 1 849 . 1 1 66 66 ILE HD11 H 1 0.82 0.02 . 1 . . . . 66 ILE HD1 . 16521 1 850 . 1 1 66 66 ILE HD12 H 1 0.82 0.02 . 1 . . . . 66 ILE HD1 . 16521 1 851 . 1 1 66 66 ILE HD13 H 1 0.82 0.02 . 1 . . . . 66 ILE HD1 . 16521 1 852 . 1 1 66 66 ILE HG12 H 1 1.53 0.02 . 2 . . . . 66 ILE HG12 . 16521 1 853 . 1 1 66 66 ILE HG13 H 1 1.53 0.02 . 2 . . . . 66 ILE HG13 . 16521 1 854 . 1 1 66 66 ILE HG21 H 1 0.81 0.02 . 1 . . . . 66 ILE HG2 . 16521 1 855 . 1 1 66 66 ILE HG22 H 1 0.81 0.02 . 1 . . . . 66 ILE HG2 . 16521 1 856 . 1 1 66 66 ILE HG23 H 1 0.81 0.02 . 1 . . . . 66 ILE HG2 . 16521 1 857 . 1 1 66 66 ILE C C 13 179.1 0.2 . 1 . . . . 66 ILE C . 16521 1 858 . 1 1 66 66 ILE CA C 13 63.2 0.2 . 1 . . . . 66 ILE CA . 16521 1 859 . 1 1 66 66 ILE CB C 13 37 0.2 . 1 . . . . 66 ILE CB . 16521 1 860 . 1 1 66 66 ILE CD1 C 13 11.6 0.2 . 1 . . . . 66 ILE CD1 . 16521 1 861 . 1 1 66 66 ILE CG1 C 13 28.2 0.2 . 1 . . . . 66 ILE CG1 . 16521 1 862 . 1 1 66 66 ILE CG2 C 13 17.3 0.2 . 1 . . . . 66 ILE CG2 . 16521 1 863 . 1 1 66 66 ILE N N 15 121 0.2 . 1 . . . . 66 ILE N . 16521 1 864 . 1 1 67 67 ILE H H 1 8.32 0.02 . 1 . . . . 67 ILE H . 16521 1 865 . 1 1 67 67 ILE HA H 1 3.47 0.02 . 1 . . . . 67 ILE HA . 16521 1 866 . 1 1 67 67 ILE HB H 1 1.92 0.02 . 1 . . . . 67 ILE HB . 16521 1 867 . 1 1 67 67 ILE HD11 H 1 0.92 0.02 . 1 . . . . 67 ILE HD1 . 16521 1 868 . 1 1 67 67 ILE HD12 H 1 0.92 0.02 . 1 . . . . 67 ILE HD1 . 16521 1 869 . 1 1 67 67 ILE HD13 H 1 0.92 0.02 . 1 . . . . 67 ILE HD1 . 16521 1 870 . 1 1 67 67 ILE HG12 H 1 1.52 0.02 . 2 . . . . 67 ILE HG12 . 16521 1 871 . 1 1 67 67 ILE HG13 H 1 0.24 0.02 . 2 . . . . 67 ILE HG13 . 16521 1 872 . 1 1 67 67 ILE HG21 H 1 1 0.02 . 1 . . . . 67 ILE HG2 . 16521 1 873 . 1 1 67 67 ILE HG22 H 1 1 0.02 . 1 . . . . 67 ILE HG2 . 16521 1 874 . 1 1 67 67 ILE HG23 H 1 1 0.02 . 1 . . . . 67 ILE HG2 . 16521 1 875 . 1 1 67 67 ILE C C 13 177.3 0.2 . 1 . . . . 67 ILE C . 16521 1 876 . 1 1 67 67 ILE CA C 13 65.7 0.2 . 1 . . . . 67 ILE CA . 16521 1 877 . 1 1 67 67 ILE CB C 13 38.6 0.2 . 1 . . . . 67 ILE CB . 16521 1 878 . 1 1 67 67 ILE CD1 C 13 16.2 0.2 . 1 . . . . 67 ILE CD1 . 16521 1 879 . 1 1 67 67 ILE CG1 C 13 30.1 0.2 . 1 . . . . 67 ILE CG1 . 16521 1 880 . 1 1 67 67 ILE CG2 C 13 19.3 0.2 . 1 . . . . 67 ILE CG2 . 16521 1 881 . 1 1 67 67 ILE N N 15 123.9 0.2 . 1 . . . . 67 ILE N . 16521 1 882 . 1 1 68 68 ASP H H 1 8.97 0.02 . 1 . . . . 68 ASP H . 16521 1 883 . 1 1 68 68 ASP HA H 1 4.35 0.02 . 1 . . . . 68 ASP HA . 16521 1 884 . 1 1 68 68 ASP HB2 H 1 2.96 0.02 . 2 . . . . 68 ASP HB2 . 16521 1 885 . 1 1 68 68 ASP HB3 H 1 2.79 0.02 . 2 . . . . 68 ASP HB3 . 16521 1 886 . 1 1 68 68 ASP C C 13 178.5 0.2 . 1 . . . . 68 ASP C . 16521 1 887 . 1 1 68 68 ASP CA C 13 57.5 0.2 . 1 . . . . 68 ASP CA . 16521 1 888 . 1 1 68 68 ASP CB C 13 39.8 0.2 . 1 . . . . 68 ASP CB . 16521 1 889 . 1 1 68 68 ASP N N 15 119.6 0.2 . 1 . . . . 68 ASP N . 16521 1 890 . 1 1 69 69 SER H H 1 8.43 0.02 . 1 . . . . 69 SER H . 16521 1 891 . 1 1 69 69 SER HA H 1 4.01 0.02 . 1 . . . . 69 SER HA . 16521 1 892 . 1 1 69 69 SER HB2 H 1 3.88 0.02 . 2 . . . . 69 SER HB2 . 16521 1 893 . 1 1 69 69 SER HB3 H 1 3.68 0.02 . 2 . . . . 69 SER HB3 . 16521 1 894 . 1 1 69 69 SER C C 13 177.3 0.2 . 1 . . . . 69 SER C . 16521 1 895 . 1 1 69 69 SER CA C 13 62.5 0.2 . 1 . . . . 69 SER CA . 16521 1 896 . 1 1 69 69 SER CB C 13 66.6 0.2 . 1 . . . . 69 SER CB . 16521 1 897 . 1 1 69 69 SER N N 15 115.7 0.2 . 1 . . . . 69 SER N . 16521 1 898 . 1 1 70 70 HIS H H 1 8.03 0.02 . 1 . . . . 70 HIS H . 16521 1 899 . 1 1 70 70 HIS HA H 1 4.49 0.02 . 1 . . . . 70 HIS HA . 16521 1 900 . 1 1 70 70 HIS HB2 H 1 3.2 0.02 . 2 . . . . 70 HIS HB2 . 16521 1 901 . 1 1 70 70 HIS HB3 H 1 3.2 0.02 . 2 . . . . 70 HIS HB3 . 16521 1 902 . 1 1 70 70 HIS HD2 H 1 6.82 0.02 . 1 . . . . 70 HIS HD2 . 16521 1 903 . 1 1 70 70 HIS HE1 H 1 7.86 0.02 . 1 . . . . 70 HIS HE1 . 16521 1 904 . 1 1 70 70 HIS C C 13 178.7 0.2 . 1 . . . . 70 HIS C . 16521 1 905 . 1 1 70 70 HIS CA C 13 61 0.2 . 1 . . . . 70 HIS CA . 16521 1 906 . 1 1 70 70 HIS CB C 13 31.6 0.2 . 1 . . . . 70 HIS CB . 16521 1 907 . 1 1 70 70 HIS CD2 C 13 118.9 0.2 . 1 . . . . 70 HIS CD2 . 16521 1 908 . 1 1 70 70 HIS CE1 C 13 139.7 0.2 . 1 . . . . 70 HIS CE1 . 16521 1 909 . 1 1 70 70 HIS N N 15 123.5 0.2 . 1 . . . . 70 HIS N . 16521 1 910 . 1 1 71 71 LEU H H 1 8.41 0.02 . 1 . . . . 71 LEU H . 16521 1 911 . 1 1 71 71 LEU HA H 1 4.06 0.02 . 1 . . . . 71 LEU HA . 16521 1 912 . 1 1 71 71 LEU HB2 H 1 1.82 0.02 . 2 . . . . 71 LEU HB2 . 16521 1 913 . 1 1 71 71 LEU HB3 H 1 1.42 0.02 . 2 . . . . 71 LEU HB3 . 16521 1 914 . 1 1 71 71 LEU HD11 H 1 1.09 0.02 . 1 . . . . 71 LEU HD1 . 16521 1 915 . 1 1 71 71 LEU HD12 H 1 1.09 0.02 . 1 . . . . 71 LEU HD1 . 16521 1 916 . 1 1 71 71 LEU HD13 H 1 1.09 0.02 . 1 . . . . 71 LEU HD1 . 16521 1 917 . 1 1 71 71 LEU HD21 H 1 1.21 0.02 . 1 . . . . 71 LEU HD2 . 16521 1 918 . 1 1 71 71 LEU HD22 H 1 1.21 0.02 . 1 . . . . 71 LEU HD2 . 16521 1 919 . 1 1 71 71 LEU HD23 H 1 1.21 0.02 . 1 . . . . 71 LEU HD2 . 16521 1 920 . 1 1 71 71 LEU HG H 1 2.05 0.02 . 1 . . . . 71 LEU HG . 16521 1 921 . 1 1 71 71 LEU C C 13 178.4 0.2 . 1 . . . . 71 LEU C . 16521 1 922 . 1 1 71 71 LEU CA C 13 57.2 0.2 . 1 . . . . 71 LEU CA . 16521 1 923 . 1 1 71 71 LEU CB C 13 43.2 0.2 . 1 . . . . 71 LEU CB . 16521 1 924 . 1 1 71 71 LEU CD1 C 13 27.4 0.2 . 1 . . . . 71 LEU CD1 . 16521 1 925 . 1 1 71 71 LEU CD2 C 13 22.7 0.2 . 1 . . . . 71 LEU CD2 . 16521 1 926 . 1 1 71 71 LEU CG C 13 27.4 0.2 . 1 . . . . 71 LEU CG . 16521 1 927 . 1 1 71 71 LEU N N 15 117.6 0.2 . 1 . . . . 71 LEU N . 16521 1 928 . 1 1 72 72 ASP H H 1 9.11 0.02 . 1 . . . . 72 ASP H . 16521 1 929 . 1 1 72 72 ASP HA H 1 4.69 0.02 . 1 . . . . 72 ASP HA . 16521 1 930 . 1 1 72 72 ASP HB2 H 1 2.81 0.02 . 2 . . . . 72 ASP HB2 . 16521 1 931 . 1 1 72 72 ASP HB3 H 1 2.67 0.02 . 2 . . . . 72 ASP HB3 . 16521 1 932 . 1 1 72 72 ASP C C 13 177.7 0.2 . 1 . . . . 72 ASP C . 16521 1 933 . 1 1 72 72 ASP CA C 13 55.4 0.2 . 1 . . . . 72 ASP CA . 16521 1 934 . 1 1 72 72 ASP CB C 13 40.6 0.2 . 1 . . . . 72 ASP CB . 16521 1 935 . 1 1 72 72 ASP N N 15 115.4 0.2 . 1 . . . . 72 ASP N . 16521 1 936 . 1 1 73 73 ARG H H 1 7.32 0.02 . 1 . . . . 73 ARG H . 16521 1 937 . 1 1 73 73 ARG HA H 1 4.5 0.02 . 1 . . . . 73 ARG HA . 16521 1 938 . 1 1 73 73 ARG HB2 H 1 2.1 0.02 . 2 . . . . 73 ARG HB2 . 16521 1 939 . 1 1 73 73 ARG HB3 H 1 2.07 0.02 . 2 . . . . 73 ARG HB3 . 16521 1 940 . 1 1 73 73 ARG HD2 H 1 3.23 0.02 . 2 . . . . 73 ARG HD2 . 16521 1 941 . 1 1 73 73 ARG HD3 H 1 3.23 0.02 . 2 . . . . 73 ARG HD3 . 16521 1 942 . 1 1 73 73 ARG HG2 H 1 1.6 0.02 . 2 . . . . 73 ARG HG2 . 16521 1 943 . 1 1 73 73 ARG HG3 H 1 1.6 0.02 . 2 . . . . 73 ARG HG3 . 16521 1 944 . 1 1 73 73 ARG CA C 13 55.4 0.2 . 1 . . . . 73 ARG CA . 16521 1 945 . 1 1 73 73 ARG CB C 13 29.7 0.2 . 1 . . . . 73 ARG CB . 16521 1 946 . 1 1 73 73 ARG CD C 13 43.3 0.2 . 1 . . . . 73 ARG CD . 16521 1 947 . 1 1 73 73 ARG CG C 13 27.8 0.2 . 1 . . . . 73 ARG CG . 16521 1 948 . 1 1 73 73 ARG N N 15 115.7 0.2 . 1 . . . . 73 ARG N . 16521 1 949 . 1 1 74 74 HIS HA H 1 4.56 0.02 . 1 . . . . 74 HIS HA . 16521 1 950 . 1 1 74 74 HIS HB2 H 1 3.26 0.02 . 2 . . . . 74 HIS HB2 . 16521 1 951 . 1 1 74 74 HIS HB3 H 1 3.26 0.02 . 2 . . . . 74 HIS HB3 . 16521 1 952 . 1 1 74 74 HIS HD2 H 1 6.96 0.02 . 1 . . . . 74 HIS HD2 . 16521 1 953 . 1 1 74 74 HIS HE1 H 1 8.16 0.02 . 1 . . . . 74 HIS HE1 . 16521 1 954 . 1 1 74 74 HIS C C 13 175.9 0.2 . 1 . . . . 74 HIS C . 16521 1 955 . 1 1 74 74 HIS CA C 13 56.2 0.2 . 1 . . . . 74 HIS CA . 16521 1 956 . 1 1 74 74 HIS CB C 13 26.7 0.2 . 1 . . . . 74 HIS CB . 16521 1 957 . 1 1 74 74 HIS CD2 C 13 119.6 0.2 . 1 . . . . 74 HIS CD2 . 16521 1 958 . 1 1 74 74 HIS CE1 C 13 137.5 0.2 . 1 . . . . 74 HIS CE1 . 16521 1 959 . 1 1 74 74 HIS ND1 N 15 199.2 0.2 . 1 . . . . 74 HIS ND1 . 16521 1 960 . 1 1 74 74 HIS NE2 N 15 176.2 0.2 . 1 . . . . 74 HIS NE2 . 16521 1 961 . 1 1 75 75 ASP H H 1 7.35 0.02 . 1 . . . . 75 ASP H . 16521 1 962 . 1 1 75 75 ASP HA H 1 4.42 0.02 . 1 . . . . 75 ASP HA . 16521 1 963 . 1 1 75 75 ASP HB2 H 1 3.12 0.02 . 2 . . . . 75 ASP HB2 . 16521 1 964 . 1 1 75 75 ASP HB3 H 1 2.31 0.02 . 2 . . . . 75 ASP HB3 . 16521 1 965 . 1 1 75 75 ASP C C 13 177.2 0.2 . 1 . . . . 75 ASP C . 16521 1 966 . 1 1 75 75 ASP CA C 13 54.3 0.2 . 1 . . . . 75 ASP CA . 16521 1 967 . 1 1 75 75 ASP CB C 13 40.7 0.2 . 1 . . . . 75 ASP CB . 16521 1 968 . 1 1 75 75 ASP N N 15 116.3 0.2 . 1 . . . . 75 ASP N . 16521 1 969 . 1 1 76 76 GLN H H 1 8.76 0.02 . 1 . . . . 76 GLN H . 16521 1 970 . 1 1 76 76 GLN HA H 1 4.26 0.02 . 1 . . . . 76 GLN HA . 16521 1 971 . 1 1 76 76 GLN HB2 H 1 2.46 0.02 . 2 . . . . 76 GLN HB2 . 16521 1 972 . 1 1 76 76 GLN HB3 H 1 2.4 0.02 . 2 . . . . 76 GLN HB3 . 16521 1 973 . 1 1 76 76 GLN HE21 H 1 7.48 0.02 . 2 . . . . 76 GLN HE21 . 16521 1 974 . 1 1 76 76 GLN HE22 H 1 6.86 0.02 . 2 . . . . 76 GLN HE22 . 16521 1 975 . 1 1 76 76 GLN HG2 H 1 2.38 0.02 . 2 . . . . 76 GLN HG2 . 16521 1 976 . 1 1 76 76 GLN HG3 H 1 2.21 0.02 . 2 . . . . 76 GLN HG3 . 16521 1 977 . 1 1 76 76 GLN C C 13 178.2 0.2 . 1 . . . . 76 GLN C . 16521 1 978 . 1 1 76 76 GLN CA C 13 57.1 0.2 . 1 . . . . 76 GLN CA . 16521 1 979 . 1 1 76 76 GLN CB C 13 26.9 0.2 . 1 . . . . 76 GLN CB . 16521 1 980 . 1 1 76 76 GLN CD C 13 181.2 0.2 . 1 . . . . 76 GLN CD . 16521 1 981 . 1 1 76 76 GLN CG C 13 33.4 0.2 . 1 . . . . 76 GLN CG . 16521 1 982 . 1 1 76 76 GLN N N 15 113.2 0.2 . 1 . . . . 76 GLN N . 16521 1 983 . 1 1 76 76 GLN NE2 N 15 112.6 0.2 . 1 . . . . 76 GLN NE2 . 16521 1 984 . 1 1 77 77 GLY H H 1 9.12 0.02 . 1 . . . . 77 GLY H . 16521 1 985 . 1 1 77 77 GLY HA2 H 1 4.26 0.02 . 2 . . . . 77 GLY HA2 . 16521 1 986 . 1 1 77 77 GLY HA3 H 1 3.82 0.02 . 2 . . . . 77 GLY HA3 . 16521 1 987 . 1 1 77 77 GLY C C 13 176.1 0.2 . 1 . . . . 77 GLY C . 16521 1 988 . 1 1 77 77 GLY CA C 13 47.3 0.2 . 1 . . . . 77 GLY CA . 16521 1 989 . 1 1 77 77 GLY N N 15 111 0.2 . 1 . . . . 77 GLY N . 16521 1 990 . 1 1 78 78 LEU H H 1 8.78 0.02 . 1 . . . . 78 LEU H . 16521 1 991 . 1 1 78 78 LEU HA H 1 4.57 0.02 . 1 . . . . 78 LEU HA . 16521 1 992 . 1 1 78 78 LEU HB2 H 1 1.2 0.02 . 2 . . . . 78 LEU HB2 . 16521 1 993 . 1 1 78 78 LEU HB3 H 1 -0.26 0.02 . 2 . . . . 78 LEU HB3 . 16521 1 994 . 1 1 78 78 LEU HD11 H 1 0.11 0.02 . 1 . . . . 78 LEU HD1 . 16521 1 995 . 1 1 78 78 LEU HD12 H 1 0.11 0.02 . 1 . . . . 78 LEU HD1 . 16521 1 996 . 1 1 78 78 LEU HD13 H 1 0.11 0.02 . 1 . . . . 78 LEU HD1 . 16521 1 997 . 1 1 78 78 LEU HD21 H 1 0.54 0.02 . 1 . . . . 78 LEU HD2 . 16521 1 998 . 1 1 78 78 LEU HD22 H 1 0.54 0.02 . 1 . . . . 78 LEU HD2 . 16521 1 999 . 1 1 78 78 LEU HD23 H 1 0.54 0.02 . 1 . . . . 78 LEU HD2 . 16521 1 1000 . 1 1 78 78 LEU HG H 1 1.15 0.02 . 1 . . . . 78 LEU HG . 16521 1 1001 . 1 1 78 78 LEU C C 13 179 0.2 . 1 . . . . 78 LEU C . 16521 1 1002 . 1 1 78 78 LEU CA C 13 52.4 0.2 . 1 . . . . 78 LEU CA . 16521 1 1003 . 1 1 78 78 LEU CB C 13 38.9 0.2 . 1 . . . . 78 LEU CB . 16521 1 1004 . 1 1 78 78 LEU CD1 C 13 26.5 0.2 . 1 . . . . 78 LEU CD1 . 16521 1 1005 . 1 1 78 78 LEU CD2 C 13 22.6 0.2 . 1 . . . . 78 LEU CD2 . 16521 1 1006 . 1 1 78 78 LEU CG C 13 32.6 0.2 . 1 . . . . 78 LEU CG . 16521 1 1007 . 1 1 78 78 LEU N N 15 117.4 0.2 . 1 . . . . 78 LEU N . 16521 1 1008 . 1 1 79 79 ALA H H 1 7.86 0.02 . 1 . . . . 79 ALA H . 16521 1 1009 . 1 1 79 79 ALA HA H 1 4.17 0.02 . 1 . . . . 79 ALA HA . 16521 1 1010 . 1 1 79 79 ALA HB1 H 1 1.63 0.02 . 1 . . . . 79 ALA HB . 16521 1 1011 . 1 1 79 79 ALA HB2 H 1 1.63 0.02 . 1 . . . . 79 ALA HB . 16521 1 1012 . 1 1 79 79 ALA HB3 H 1 1.63 0.02 . 1 . . . . 79 ALA HB . 16521 1 1013 . 1 1 79 79 ALA C C 13 179.9 0.2 . 1 . . . . 79 ALA C . 16521 1 1014 . 1 1 79 79 ALA CA C 13 55.9 0.2 . 1 . . . . 79 ALA CA . 16521 1 1015 . 1 1 79 79 ALA CB C 13 18.9 0.2 . 1 . . . . 79 ALA CB . 16521 1 1016 . 1 1 79 79 ALA N N 15 127.1 0.2 . 1 . . . . 79 ALA N . 16521 1 1017 . 1 1 80 80 ASP H H 1 8.98 0.02 . 1 . . . . 80 ASP H . 16521 1 1018 . 1 1 80 80 ASP HA H 1 4.51 0.02 . 1 . . . . 80 ASP HA . 16521 1 1019 . 1 1 80 80 ASP HB2 H 1 2.85 0.02 . 2 . . . . 80 ASP HB2 . 16521 1 1020 . 1 1 80 80 ASP HB3 H 1 2.53 0.02 . 2 . . . . 80 ASP HB3 . 16521 1 1021 . 1 1 80 80 ASP C C 13 177.3 0.2 . 1 . . . . 80 ASP C . 16521 1 1022 . 1 1 80 80 ASP CA C 13 56.5 0.2 . 1 . . . . 80 ASP CA . 16521 1 1023 . 1 1 80 80 ASP CB C 13 40.3 0.2 . 1 . . . . 80 ASP CB . 16521 1 1024 . 1 1 80 80 ASP N N 15 116 0.2 . 1 . . . . 80 ASP N . 16521 1 1025 . 1 1 81 81 LEU H H 1 7.63 0.02 . 1 . . . . 81 LEU H . 16521 1 1026 . 1 1 81 81 LEU HA H 1 4.34 0.02 . 1 . . . . 81 LEU HA . 16521 1 1027 . 1 1 81 81 LEU HB2 H 1 2.26 0.02 . 2 . . . . 81 LEU HB2 . 16521 1 1028 . 1 1 81 81 LEU HB3 H 1 1.73 0.02 . 2 . . . . 81 LEU HB3 . 16521 1 1029 . 1 1 81 81 LEU HD11 H 1 0.96 0.02 . 1 . . . . 81 LEU HD1 . 16521 1 1030 . 1 1 81 81 LEU HD12 H 1 0.96 0.02 . 1 . . . . 81 LEU HD1 . 16521 1 1031 . 1 1 81 81 LEU HD13 H 1 0.96 0.02 . 1 . . . . 81 LEU HD1 . 16521 1 1032 . 1 1 81 81 LEU HD21 H 1 1.07 0.02 . 1 . . . . 81 LEU HD2 . 16521 1 1033 . 1 1 81 81 LEU HD22 H 1 1.07 0.02 . 1 . . . . 81 LEU HD2 . 16521 1 1034 . 1 1 81 81 LEU HD23 H 1 1.07 0.02 . 1 . . . . 81 LEU HD2 . 16521 1 1035 . 1 1 81 81 LEU HG H 1 1.58 0.02 . 1 . . . . 81 LEU HG . 16521 1 1036 . 1 1 81 81 LEU C C 13 176.1 0.2 . 1 . . . . 81 LEU C . 16521 1 1037 . 1 1 81 81 LEU CA C 13 55.2 0.2 . 1 . . . . 81 LEU CA . 16521 1 1038 . 1 1 81 81 LEU CB C 13 42.1 0.2 . 1 . . . . 81 LEU CB . 16521 1 1039 . 1 1 81 81 LEU CD1 C 13 22.7 0.2 . 1 . . . . 81 LEU CD1 . 16521 1 1040 . 1 1 81 81 LEU CD2 C 13 22.7 0.2 . 1 . . . . 81 LEU CD2 . 16521 1 1041 . 1 1 81 81 LEU CG C 13 27.3 0.2 . 1 . . . . 81 LEU CG . 16521 1 1042 . 1 1 81 81 LEU N N 15 116.7 0.2 . 1 . . . . 81 LEU N . 16521 1 1043 . 1 1 82 82 GLY H H 1 7.33 0.02 . 1 . . . . 82 GLY H . 16521 1 1044 . 1 1 82 82 GLY HA2 H 1 4.11 0.02 . 2 . . . . 82 GLY HA2 . 16521 1 1045 . 1 1 82 82 GLY HA3 H 1 3.6 0.02 . 2 . . . . 82 GLY HA3 . 16521 1 1046 . 1 1 82 82 GLY CA C 13 45.9 0.2 . 1 . . . . 82 GLY CA . 16521 1 1047 . 1 1 82 82 GLY N N 15 109.1 0.2 . 1 . . . . 82 GLY N . 16521 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_Nnoesy.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Nnoesy.list _Spectral_peak_list.Entry_ID 16521 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 107.514 1.043 7.969 398504 107.519 4.235 7.971 1478758 107.522 4.495 7.971 3241060 107.526 1.811 7.971 565358 107.529 2.177 7.970 469066 107.529 7.972 7.971 12308917 107.529 4.403 7.974 1626435 107.529 3.991 7.970 223139 107.545 4.971 7.972 439431 107.547 8.402 7.969 291592 107.550 6.336 7.971 872818 107.561 1.977 7.972 595453 109.123 2.257 7.324 319183 109.124 1.717 7.322 298540 109.124 1.584 7.324 296067 109.141 4.327 7.325 500305 109.148 4.111 7.323 1618406 109.150 1.047 7.324 296594 109.156 3.601 7.325 2548637 109.158 4.523 7.323 279553 109.173 7.632 7.325 2111912 110.395 1.951 6.218 849545 110.407 6.392 6.394 15579603 110.420 6.217 6.218 12899902 110.422 6.214 6.393 9487830 110.429 6.393 6.217 7707212 110.439 1.949 6.393 544657 110.618 3.646 7.180 223949 110.618 1.764 7.179 492509 110.660 7.176 7.179 12281118 110.664 8.844 7.178 1183240 110.669 0.603 7.178 1185621 110.673 0.079 7.178 372322 110.673 7.662 7.180 1949187 110.674 0.722 7.179 3015611 110.681 1.840 7.180 556605 110.686 4.233 7.178 953626 110.701 1.476 7.178 411696 110.752 6.836 7.178 166299 110.992 2.382 9.119 184353 111.021 8.748 9.114 732280 111.036 9.116 9.115 7961374 111.039 4.261 9.116 1707281 111.039 3.817 9.115 1001347 112.612 1.650 7.479 248686 112.621 1.644 6.869 267695 112.631 2.214 7.480 397349 112.632 2.208 6.865 213813 112.646 2.413 7.481 337886 112.646 2.422 6.866 200942 112.653 7.481 6.865 18563970 112.655 6.862 7.479 21592556 113.175 4.260 8.734 513692 113.193 2.395 8.735 209898 113.230 4.457 8.737 204614 113.269 2.845 7.713 345176 113.293 2.728 7.716 564560 113.293 2.728 7.001 361907 113.293 2.845 7.001 226120 113.295 6.999 7.004 28312774 113.296 7.711 7.003 8173280 113.299 6.999 7.711 8778992 113.309 7.713 7.712 10470905 113.353 5.861 8.418 323294 113.371 3.255 8.413 121146 113.387 4.235 8.418 1227758 113.390 8.418 8.419 7531338 113.390 7.985 8.419 146700 113.390 3.076 8.417 169339 113.393 4.398 8.417 1433945 113.395 2.690 8.422 251239 113.397 3.138 8.279 434301 113.405 1.464 8.278 317080 113.406 3.273 7.343 185276 113.425 1.868 8.282 287117 114.146 5.016 8.585 256590 114.160 3.834 8.584 409302 114.160 1.049 8.587 478365 114.169 4.534 8.585 848177 114.169 0.972 8.586 1090595 114.169 2.016 8.585 303952 114.171 1.955 8.584 484258 114.175 0.665 8.586 455191 114.183 5.315 8.585 3535813 114.195 8.337 8.584 786992 114.196 8.122 8.582 229996 114.205 4.812 8.583 521950 114.207 1.638 8.585 638808 114.465 8.406 6.835 587865 114.467 0.069 6.835 176092 114.472 3.652 6.836 2199828 114.472 1.482 6.836 1000463 114.477 1.899 6.839 744031 114.477 1.818 6.839 839289 114.477 1.305 6.833 890849 114.477 0.726 6.836 1259931 114.477 0.605 6.837 267330 114.479 6.834 6.836 18854284 114.479 1.759 6.838 432008 114.479 1.129 6.834 633016 114.480 7.662 6.837 1477643 114.486 1.230 6.835 1126830 114.497 4.933 6.838 790860 114.533 7.165 6.837 233246 114.582 2.129 6.837 165702 114.748 7.408 7.413 16835846 114.754 3.999 7.415 206596 114.761 3.220 7.413 2037379 114.762 1.967 7.413 959172 114.851 0.648 8.976 248787 114.853 4.164 8.974 838616 114.853 0.848 8.976 612880 114.855 8.973 8.973 2798308 114.863 7.332 8.974 593573 114.863 3.047 6.926 182635 114.864 3.584 8.974 2147180 114.866 3.709 8.973 1166189 114.871 0.789 8.976 780455 114.874 -0.112 6.930 205929 114.879 0.980 6.932 502509 114.936 3.228 7.162 204593 114.939 6.929 6.927 1555831 114.943 1.941 6.923 305967 114.973 1.367 6.929 209381 114.973 1.087 6.929 318561 115.017 1.002 6.929 383721 115.017 2.554 6.927 196443 115.272 2.058 9.121 142501 115.273 1.419 9.109 261171 115.301 4.688 9.114 348195 115.316 9.104 9.104 5110638 115.316 4.052 9.110 318914 115.316 4.015 9.110 197398 115.317 8.414 9.105 491206 115.340 1.827 9.104 459989 115.359 2.808 9.110 564532 115.359 2.673 9.110 426462 115.365 7.312 9.101 601219 115.605 3.196 8.430 125023 115.630 8.424 8.426 11194061 115.630 3.893 8.426 562546 115.636 4.346 8.428 167448 115.638 0.956 8.431 140642 115.639 8.030 8.427 1006374 115.640 2.790 8.428 407742 115.644 0.835 8.428 135244 115.656 2.951 8.426 722229 115.659 4.013 8.426 2758858 115.659 3.981 8.426 2758858 115.659 3.800 8.426 185438 115.660 0.807 8.598 417793 115.675 6.984 8.598 1468596 115.677 8.596 8.599 16688087 115.677 3.851 8.599 346894 115.677 1.297 8.596 331053 115.677 0.848 8.598 417095 115.678 2.796 8.599 1669343 115.679 3.596 8.599 258991 115.682 1.429 8.598 1551059 115.687 8.973 8.428 784942 115.688 7.647 8.598 1310155 115.693 3.999 8.599 1472310 115.704 2.098 7.315 723489 115.711 9.103 7.315 707603 115.725 7.313 7.315 6513826 115.725 4.048 7.315 619651 115.725 7.962 8.598 175840 115.726 4.501 7.315 566633 115.726 6.884 7.315 614765 115.726 4.673 7.315 129622 115.726 2.684 7.313 173652 115.726 2.791 7.313 195718 115.726 3.991 7.315 423319 115.767 1.607 7.320 278108 115.901 4.160 8.984 214086 115.905 0.923 9.002 282706 115.939 7.633 8.984 592099 115.944 1.640 8.988 852487 115.945 4.526 8.991 911020 115.948 2.841 8.993 658298 115.953 2.521 8.981 1166273 115.953 1.582 8.987 682443 115.960 7.867 8.992 515721 116.135 4.689 6.613 163093 116.157 3.060 8.244 131357 116.167 3.638 6.619 122114 116.182 4.000 6.615 443758 116.195 2.465 8.239 761327 116.196 8.393 6.615 1534397 116.196 1.359 8.242 1314774 116.201 6.929 8.241 1196095 116.204 1.305 6.615 1336616 116.205 3.462 8.242 281553 116.206 6.614 6.615 18666342 116.206 2.413 6.614 1047646 116.206 8.237 6.616 131761 116.206 8.368 6.616 1098300 116.206 8.452 6.614 926354 116.206 2.656 6.617 236806 116.210 4.305 6.615 1098362 116.211 8.242 8.242 14220095 116.211 1.301 8.243 618165 116.211 4.309 8.243 340522 116.211 1.951 8.243 2814467 116.212 1.984 8.242 2814467 116.213 6.930 6.615 2028934 116.214 1.786 6.615 1311740 116.217 2.768 6.615 1841986 116.218 1.478 6.614 973262 116.222 0.977 6.615 460100 116.227 7.997 8.244 1245846 116.232 4.239 8.243 930836 116.246 3.994 8.242 615033 116.253 8.526 7.890 150530 116.260 2.526 8.242 1386272 116.277 4.437 7.336 253567 116.277 4.554 7.336 225078 116.281 6.607 8.241 203649 116.292 8.747 7.337 127625 116.371 2.252 8.447 288614 116.373 8.768 7.889 323805 116.387 2.861 7.890 1327977 116.394 1.986 8.451 749063 116.402 0.874 7.890 4410143 116.403 4.729 7.891 5114274 116.403 2.105 7.888 166804 116.403 1.885 7.888 965648 116.405 1.949 7.888 2469260 116.414 3.539 8.456 158107 116.415 4.399 7.889 1324729 116.421 4.564 8.449 2353382 116.423 7.523 8.448 593126 116.450 8.447 8.448 8552443 116.450 4.636 8.448 1179549 116.450 1.927 8.450 469431 116.450 2.754 8.445 1282389 116.453 2.728 7.893 603016 116.453 3.810 8.451 282932 116.464 2.739 8.448 1295090 116.474 1.039 8.450 249775 116.583 4.424 9.143 132721 116.615 7.662 8.843 305779 116.620 8.025 9.140 146345 116.628 0.719 8.841 305525 116.633 2.287 9.140 454253 116.648 2.778 8.840 1276486 116.649 2.565 8.841 1011985 116.650 8.841 8.841 22402514 116.651 1.949 9.142 851683 116.653 5.867 9.142 2159863 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127.994 4.367 7.900 3139521 128.000 3.581 7.898 922926 128.000 4.094 7.900 151865 128.026 6.954 7.895 167651 129.130 0.713 8.409 179786 129.145 6.086 8.403 339907 129.151 6.832 8.406 485122 129.155 2.898 8.402 323091 129.165 8.403 8.405 14381829 129.166 1.548 8.403 838007 129.166 1.422 8.406 1326442 129.166 4.847 8.405 3105138 129.167 1.471 8.404 1820668 129.167 1.222 8.406 165785 129.172 1.868 8.403 625346 129.176 4.390 8.406 645272 129.177 5.282 8.403 492868 129.190 9.396 8.408 179540 130.139 1.077 9.494 238573 130.163 7.834 9.493 496518 130.180 0.865 9.493 232078 130.189 4.979 9.495 631086 130.189 2.241 9.492 579693 130.189 4.901 9.498 559452 130.192 9.494 9.494 11641835 130.192 1.600 9.494 277789 130.192 0.638 9.494 657972 130.192 4.496 9.494 1751335 130.192 4.818 9.494 295711 130.192 0.704 9.494 340357 130.197 4.559 9.494 3303726 130.199 2.149 9.495 1309534 130.206 0.594 9.495 952988 130.213 9.308 9.491 295902 130.224 1.957 9.496 825796 130.225 1.731 9.492 566846 132.050 9.401 8.364 197885 132.082 3.457 8.367 3092930 132.084 8.361 8.365 17255520 132.084 9.042 8.367 787659 132.084 4.757 8.369 674449 132.086 4.081 8.370 1920393 132.092 3.610 8.367 1331880 132.102 0.972 8.369 195650 132.122 3.086 8.371 190746 132.130 0.656 8.370 179363 132.154 1.931 8.366 130145 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 N 15 NH 1 2277.515 . . . 16521 1 2 H 1 H 2 8689.907 . . . 16521 1 3 H 1 HN 1 13008.130 . . . 16521 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16521 1 stop_ save_ save_Cnoesy_aliph.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Cnoesy_aliph.list _Spectral_peak_list.Entry_ID 16521 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 11.675 7.200 0.831 210233 11.698 3.975 0.829 875268 11.705 1.525 0.829 1620976 11.705 0.801 0.824 36131564 11.705 3.850 0.824 370056 11.706 2.088 0.833 317145 12.913 1.366 0.911 1359166 12.913 0.915 0.909 67075376 12.913 0.833 0.913 21690964 12.941 3.821 0.914 251950 12.991 7.130 0.847 309295 12.992 0.965 0.847 3641972 12.996 1.209 0.848 1461137 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1173873 65.721 8.047 3.474 217558 65.766 1.528 3.471 776514 65.773 0.121 3.472 1539203 65.777 3.207 3.471 604297 65.779 8.973 3.468 106528 65.786 8.333 3.470 484718 65.804 8.602 3.612 91664 65.850 3.606 3.606 9576469 65.872 1.796 3.607 470184 65.879 0.817 3.606 2207444 65.887 6.995 3.605 431789 65.896 1.441 3.605 1061145 65.898 1.928 3.602 209598 65.917 7.976 3.606 505433 65.927 8.429 3.602 96761 69.683 1.961 4.057 177166 69.699 8.500 4.059 1043838 69.702 1.384 4.059 4644186 69.704 4.629 4.058 101499 69.706 4.348 4.059 866726 69.710 4.059 4.059 19872598 69.714 1.576 4.056 125357 69.716 3.785 4.059 551781 69.736 0.921 4.061 152732 70.057 1.108 4.064 270198 70.415 2.086 3.837 71645 70.497 1.302 3.842 89472 70.517 4.538 3.842 502171 70.517 0.971 3.842 1404171 70.521 1.528 3.842 266268 70.522 3.841 3.841 11497760 70.522 8.592 3.842 220598 70.528 0.837 3.841 787613 70.528 8.110 3.842 218760 70.827 7.836 4.149 323484 70.865 1.163 4.149 1825231 70.899 8.116 4.152 240792 70.899 6.926 4.149 429591 70.936 6.648 4.145 87456 70.947 4.962 4.148 217913 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 Caliph 1 13186.089 . . . 16521 2 2 H 1 H 2 8689.985 . . . 16521 2 3 HC 1 HC 1 13008.130 . . . 16521 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16521 2 stop_ save_ save_Cnoesy_arom.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Cnoesy_arom.list _Spectral_peak_list.Entry_ID 16521 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 116.751 0.121 6.726 136724 116.762 1.737 6.727 107496 116.773 2.269 6.725 104589 116.880 0.773 6.730 171509 116.880 1.013 6.720 591412 116.880 1.203 6.725 496710 116.880 1.456 6.720 227440 116.880 1.962 6.730 93650 116.880 3.101 6.716 34833 116.880 2.899 6.725 58525 116.880 2.798 6.725 54954 116.880 4.835 6.730 68239 116.880 6.949 6.730 1237660 117.134 3.853 6.328 183146 117.144 0.670 7.768 107000 117.147 1.952 7.774 42918 117.147 6.089 6.328 1141488 117.149 0.837 7.765 188793 117.159 2.908 6.321 136820 117.167 6.322 6.324 6754412 117.169 2.611 6.324 163877 117.184 3.679 6.320 181813 117.211 1.476 6.320 62099 117.228 4.831 6.327 56640 117.491 8.779 7.333 72975 117.684 1.191 6.657 90816 117.702 0.662 6.658 249991 117.704 1.655 6.657 207273 117.705 1.958 6.658 246751 117.823 6.923 6.652 1404623 117.823 2.696 6.662 77289 117.823 0.861 6.657 130541 117.966 7.012 6.716 390103 118.307 0.657 6.788 200907 118.320 1.796 6.787 145400 118.331 9.377 6.781 38136 118.336 5.380 6.786 76096 118.367 0.866 6.785 110953 118.385 8.779 6.783 42331 118.414 3.121 6.790 101207 118.476 2.781 6.862 64336 118.544 7.194 6.861 952318 118.548 6.861 6.860 9233980 118.557 1.827 6.860 179100 118.563 2.489 6.863 44524 118.564 1.848 6.708 230855 118.577 2.090 6.708 192435 118.580 0.822 6.859 95725 118.581 0.819 6.708 266526 118.588 2.438 6.708 188202 118.592 7.270 6.708 763912 118.656 4.586 6.706 68347 118.657 7.855 6.823 55931 118.705 1.371 6.720 55992 118.718 8.429 6.822 56576 118.927 3.202 6.821 113206 118.927 4.062 6.821 62542 118.927 0.114 6.821 55693 118.927 1.215 6.816 337837 118.927 2.025 6.821 150711 119.456 3.265 6.981 155800 119.496 4.534 6.983 33060 129.511 7.189 7.168 4052921 131.205 0.089 7.182 39182 131.219 1.076 7.182 70720 131.233 7.164 7.183 7026118 131.239 1.211 7.182 71827 131.249 1.452 7.178 44161 131.600 7.881 7.025 56027 131.651 5.253 7.026 67561 132.137 2.777 6.851 93320 132.162 3.201 6.849 95522 132.164 6.852 6.849 2734759 132.166 1.792 6.848 79799 132.174 0.595 6.846 39753 132.193 1.341 6.850 118223 132.700 0.830 7.267 43245 132.731 8.463 7.270 39553 132.732 5.266 7.273 50908 132.742 2.111 7.273 58402 132.744 1.352 7.274 129805 132.754 5.499 7.277 33984 132.801 7.273 7.274 4122097 132.803 6.709 7.274 574770 132.803 3.646 7.274 217565 132.813 2.687 7.274 265999 132.821 9.581 7.274 151035 132.824 2.422 7.276 151785 132.835 4.586 7.272 52280 132.838 3.477 7.272 89126 132.860 1.835 7.271 51171 132.990 1.129 6.881 58235 133.111 6.745 6.085 103923 133.133 7.034 6.088 74138 133.138 2.897 6.086 467434 133.144 6.087 6.086 3639820 133.146 1.660 6.929 49834 133.147 6.325 6.086 1114010 133.149 3.842 6.086 49730 133.151 4.852 6.092 43720 133.157 6.093 7.031 49983 133.159 5.032 6.930 41398 133.163 1.948 6.930 136651 133.163 8.434 6.091 81501 133.165 2.699 6.929 476682 133.171 4.151 6.930 111037 133.178 5.288 6.085 46693 133.189 1.160 6.929 142634 133.200 3.278 7.027 74900 133.204 9.775 7.029 145378 133.205 6.657 6.928 1265698 133.205 7.985 6.928 34503 133.205 8.340 6.928 61831 133.227 5.059 7.197 97324 133.237 9.421 7.031 30513 133.241 2.782 7.197 330014 133.244 5.271 7.021 48055 133.247 1.852 7.197 184900 133.248 2.067 7.197 112683 133.250 7.196 7.197 6380747 133.250 6.862 7.198 801598 133.251 3.054 7.030 57601 133.251 2.468 7.200 182917 133.252 0.674 6.929 65533 133.253 3.209 7.197 211739 133.255 0.961 7.026 102806 133.269 6.306 6.302 1278138 133.276 2.821 7.029 343219 133.284 7.822 7.198 112269 133.286 0.810 7.196 127871 133.289 1.349 7.028 107621 133.306 2.711 7.027 340332 133.380 6.706 7.027 1154453 133.395 8.373 7.025 61465 133.450 2.534 7.029 213052 133.521 1.895 7.027 124495 133.933 6.724 6.963 685840 133.985 0.984 6.960 349091 134.002 0.789 6.960 255064 134.012 2.914 6.960 183529 134.018 7.903 6.965 38982 134.025 3.108 6.961 191748 134.030 8.354 6.961 125196 134.047 1.473 6.962 70994 134.058 9.524 6.961 50770 134.088 4.372 6.961 58252 134.147 0.117 6.961 47448 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 Carom 1 3955.892 . . . 16521 3 2 H 1 H 2 8689.985 . . . 16521 3 3 HC 1 HCarom 1 13008.130 . . . 16521 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16521 3 stop_ save_ save_4D_ccnoesy.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 4D_ccnoesy.list _Spectral_peak_list.Entry_ID 16521 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $NC_sample_in_D2O _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 16 _Spectral_peak_list.Experiment_name '4D CC NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 4 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 w4 Data Height 13.787 16.409 5.282 6.324 -34920 13.787 22.677 0.667 6.659 -138155 13.787 32.911 1.667 6.654 -62546 13.787 15.244 0.771 7.770 -222912 13.799 13.624 6.312 6.321 2720854 13.799 29.304 6.081 6.321 516871 13.799 29.568 6.312 6.321 253729 13.799 15.410 3.600 6.321 -84385 13.799 14.352 3.865 6.321 -158691 13.799 18.850 2.938 6.321 53163 13.799 20.504 2.690 6.321 77669 13.799 20.504 2.608 6.321 71113 13.799 15.675 -0.055 6.321 143165 13.965 13.719 0.666 7.762 -215254 13.965 15.241 0.782 7.762 -209022 13.965 28.208 0.616 7.762 67071 13.965 21.394 1.112 7.762 -51974 14.321 19.380 2.740 6.650 30434 14.321 14.153 -0.337 6.650 3798333 14.321 29.568 -0.039 6.650 890660 14.321 22.754 0.656 6.650 -78750 14.321 25.400 0.871 6.650 -38103 14.321 32.810 1.681 6.650 -36919 14.321 33.273 1.962 6.650 -76118 14.464 29.767 0.044 6.717 380762 14.464 14.947 -0.270 6.717 2192718 14.464 29.237 0.275 6.717 227161 14.464 33.472 1.880 6.717 -80923 14.464 33.802 -0.254 6.717 -96224 14.464 29.304 2.442 6.717 -44852 14.848 31.111 4.594 6.715 58395 14.917 29.605 0.033 6.729 518050 14.972 29.184 0.280 6.712 335291 15.001 14.981 -0.279 6.718 3799328 15.012 21.493 3.640 6.712 27947 15.062 15.804 2.082 6.711 65074 15.120 21.196 2.701 6.720 37947 15.161 14.844 -0.145 6.856 4447018 15.161 29.598 0.203 6.856 592363 15.161 15.572 2.088 6.856 71028 15.161 21.195 0.815 6.856 -43457 15.161 22.452 1.228 6.856 -69097 15.161 33.236 1.873 6.856 -62752 15.240 29.598 0.021 6.717 417411 15.240 29.399 2.154 6.717 -64027 15.240 29.399 2.452 6.717 -62982 15.240 31.053 4.619 6.717 56614 15.240 33.302 1.923 6.717 -78680 15.240 21.857 0.831 6.717 -88192 19.131 20.987 0.848 0.844 -177960 19.534 14.065 0.899 0.963 120911 19.538 14.542 1.011 0.961 117652 19.866 25.707 1.217 0.862 95453 19.894 29.031 1.407 0.860 204261 19.896 17.699 4.653 0.861 269589 19.902 22.168 1.059 0.860 983242 19.907 31.859 2.260 0.860 465531 19.932 21.335 2.792 0.859 -188565 19.944 24.760 4.132 0.859 -54608 20.000 24.485 3.662 0.867 -31959 20.002 21.176 0.572 0.880 29332 20.004 29.964 3.815 0.863 -35305 20.176 17.985 2.879 0.895 -51197 20.303 16.998 0.811 0.808 149621 20.308 29.196 2.097 0.791 -29650 20.318 18.978 1.304 0.979 132539 20.343 25.971 2.767 0.978 83966 20.344 20.365 0.415 0.977 -59785 20.347 20.349 0.627 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11263375 22.751 24.364 1.745 0.676 -85306 22.767 19.476 5.329 0.674 252533 22.792 26.156 1.617 0.672 219898 22.828 33.481 0.963 0.844 49668 22.976 33.569 0.847 0.830 134326 23.074 22.365 1.504 0.949 -158910 23.180 23.184 0.949 0.948 18603800 23.185 32.266 4.681 0.945 -423801 23.357 18.500 1.303 0.927 52106 23.382 23.331 0.923 0.924 14829545 23.419 18.323 1.303 0.942 61869 23.436 27.176 1.663 0.924 303210 23.600 28.397 4.962 1.064 30217 23.616 28.635 4.993 1.019 25841 23.621 25.061 4.149 1.058 27446 23.638 20.814 1.084 1.079 -138648 23.649 32.136 2.269 1.060 -31656 23.706 31.692 1.777 0.833 -24991 23.708 23.223 3.606 0.660 -24122 23.719 20.640 0.782 0.651 -29276 23.735 20.006 0.884 1.038 -30694 23.737 20.448 0.777 0.670 -29218 23.739 22.059 1.056 1.053 -846272 23.742 24.119 3.612 0.836 -25989 23.747 22.116 0.848 0.840 -520869 23.747 25.941 1.068 0.514 -25058 24.001 24.249 1.826 0.646 25951 24.274 24.257 1.710 0.689 27105 24.869 32.283 4.682 0.992 -64680 24.877 26.495 2.100 0.838 31344 24.891 23.283 0.953 0.998 881907 24.912 22.410 1.811 0.999 -209719 24.915 26.756 1.717 0.997 304267 24.922 22.442 1.503 0.998 -205243 24.929 24.972 1.001 0.999 18167042 25.434 25.441 0.867 0.868 12603800 25.440 22.686 0.667 0.868 628334 25.449 26.075 1.616 0.866 310389 25.475 27.044 2.026 0.866 177776 25.476 25.462 1.149 0.869 182861 25.521 23.143 3.039 0.986 -59610 25.535 25.631 -0.071 0.981 75817 25.537 16.213 3.622 0.974 75033 26.285 22.826 0.958 0.989 -41286 26.312 23.415 0.947 0.990 -25670 26.362 24.924 1.008 1.008 -216117 26.365 24.765 0.968 0.990 -186272 26.445 31.141 4.594 0.123 -34428 26.462 25.912 1.134 0.123 88543 26.512 27.265 0.991 0.122 55820 26.517 17.155 0.821 0.123 118264 26.547 18.881 0.793 0.126 121525 26.551 31.293 3.195 0.122 64207 26.553 14.797 0.694 0.121 72924 26.561 24.177 3.492 0.122 158406 26.563 22.499 0.556 0.121 264754 26.568 26.530 0.126 0.123 2004255 26.599 19.242 1.026 0.117 59761 26.631 29.901 0.279 0.117 36421 26.635 33.840 -0.259 0.113 54697 26.654 29.724 1.557 0.127 42811 26.992 25.534 0.885 0.867 -361407 27.028 22.612 0.633 0.857 -34544 27.296 25.861 1.099 1.101 170056 27.345 15.817 4.355 1.105 62483 27.361 15.490 4.073 1.101 80292 27.370 22.504 1.224 1.103 641042 27.373 26.530 2.061 1.103 179846 27.377 33.840 -0.257 1.102 170956 27.383 27.381 1.105 1.102 5381266 27.394 21.073 1.183 7.176 -60055 27.394 22.212 1.857 1.102 -142374 27.398 19.186 1.020 1.102 311833 27.406 22.208 1.440 1.104 -133078 27.412 28.784 1.955 1.099 97398 27.416 23.098 2.597 1.100 -47175 27.422 30.356 -0.024 1.104 -61325 27.731 28.510 -0.138 7.176 94424 27.731 27.319 0.209 7.176 1089149 27.731 25.797 0.176 7.176 415829 27.731 20.968 1.185 7.176 -47320 28.697 20.865 3.196 6.843 64452 28.697 20.931 2.783 6.843 59941 28.697 28.473 -0.145 6.843 985376 28.697 27.348 0.186 6.843 109149 28.697 33.567 -0.029 6.843 29505 28.697 21.195 1.162 6.843 -67706 28.934 27.364 1.113 1.114 -79356 29.153 31.073 4.605 7.273 57689 29.168 18.103 1.388 7.276 -91017 29.188 29.151 0.285 7.280 1473188 29.198 21.346 3.648 7.279 99223 29.233 21.278 2.704 7.288 74151 29.364 21.365 3.650 7.270 99223 29.364 21.232 2.707 7.270 60196 29.364 29.105 0.275 7.270 1471271 29.364 14.881 -0.287 7.270 295191 29.408 16.734 5.053 6.927 -78543 29.447 15.390 4.848 6.089 -113597 29.465 29.293 4.152 6.930 -88446 29.566 29.592 0.205 7.202 2374323 29.672 19.277 2.915 6.082 65162 29.672 29.399 6.107 6.082 699889 29.672 13.587 6.306 6.082 300687 29.672 15.572 4.850 6.082 -54124 29.672 14.513 3.875 6.082 -41325 29.703 19.475 2.717 6.927 96124 29.703 29.531 -0.062 6.927 1851788 29.703 14.116 -0.343 6.927 696900 29.703 18.748 1.195 6.927 -71677 29.703 33.435 1.989 6.927 -38809 29.754 29.862 0.054 7.025 1894820 29.754 21.129 2.833 7.025 56912 29.754 21.129 2.684 7.025 84040 29.754 14.910 -0.293 7.025 337334 29.754 33.170 1.873 7.025 -51311 29.754 33.633 -0.244 7.025 -43431 29.787 29.568 0.209 7.190 1578347 29.787 14.749 -0.138 7.190 269307 29.787 15.741 2.045 7.190 43486 29.787 21.497 0.821 7.190 -33007 29.787 22.489 2.806 7.190 43674 29.787 22.555 3.203 7.190 56041 29.787 33.273 1.880 7.190 -43665 30.088 15.307 -0.277 7.029 200955 30.088 21.262 2.700 7.029 84040 30.088 21.262 2.766 7.029 68420 30.088 29.796 0.037 7.029 1987436 30.088 33.170 1.906 7.029 -51311 30.088 18.152 1.394 7.029 -37877 30.088 17.755 2.518 7.029 -30350 30.088 17.491 4.453 7.029 -50641 30.545 30.325 -0.012 6.954 639772 30.545 13.521 -0.260 6.954 221014 30.545 18.748 0.782 6.954 -100819 30.545 19.343 1.030 6.954 -94075 30.545 27.282 0.997 6.954 -44913 30.545 16.167 0.947 6.954 -40124 30.545 19.740 2.915 6.954 61240 30.545 19.475 3.114 6.954 42305 30.545 15.969 4.850 6.954 -49667 30.545 14.778 4.387 6.954 -48411 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 Caliph 1 3121.342 . . . 16521 4 2 C 13 C 2 3121.342 . . . 16521 4 3 H 1 HC 2 4197.272 . . . 16521 4 4 H 1 HC 1 8012.821 . . . 16521 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16521 4 stop_ save_