data_16777 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16777 _Entry.Title ; nmr chemical shift of hahellin in 8 M urea ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-13 _Entry.Accession_date 2010-03-13 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _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 solution _Entry.Details 'beta gamma crystallin' _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 Kandala Chary . V.R. . 16777 2 Atul Srivastava . K. . 16777 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16777 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 240 16777 '15N chemical shifts' 82 16777 '1H chemical shifts' 296 16777 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 . . 2012-08-03 2010-03-13 original author . 16777 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16777 _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 'sequence specific resonance assignment of hahellin in 8 M urea' _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 Kandala Chary . V.R. . 16777 1 2 Atul Srivastava . K. . 16777 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'beta gmma crystallin' 16777 1 'hahella chejuensis' 16777 1 'nmr spectroscopy' 16777 1 'protein unfolding' 16777 1 'unfolded protein' 16777 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16777 _Assembly.ID 1 _Assembly.Name hahellin _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 'beta gmma-crystallin domain' 1 $hahellin A . yes native no no . . . 16777 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hahellin _Entity.Sf_category entity _Entity.Sf_framecode hahellin _Entity.Entry_ID 16777 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hahellin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGEKTVKLYEDTHFKGYSVE LPVGDYNLSSLISRGALNDD LSSARVPSGLRLEVFQHNNF KGVRDFYTSDAAELSRDNDA SSVRVSKMETTN ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'beta-gamma crystallin domain of hahellin' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15743 . hahellin . . . . . 100.00 92 100.00 100.00 4.25e-59 . . . . 16777 1 2 no BMRB 18446 . Apoform_Hahellin . . . . . 100.00 92 100.00 100.00 4.25e-59 . . . . 16777 1 3 no PDB 2KP5 . "Nmr Structure Of Hahellin, A Beta-Gamma Crystallin" . . . . . 100.00 92 100.00 100.00 4.25e-59 . . . . 16777 1 4 no GB ABC29838 . "conserved hypothetical protein [Hahella chejuensis KCTC 2396]" . . . . . 98.91 450 100.00 100.00 2.38e-54 . . . . 16777 1 5 no REF WP_011396907 . "hypothetical protein [Hahella chejuensis]" . . . . . 98.91 450 100.00 100.00 2.38e-54 . . . . 16777 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 . 16777 1 2 . GLY . 16777 1 3 . GLU . 16777 1 4 . LYS . 16777 1 5 . THR . 16777 1 6 . VAL . 16777 1 7 . LYS . 16777 1 8 . LEU . 16777 1 9 . TYR . 16777 1 10 . GLU . 16777 1 11 . ASP . 16777 1 12 . THR . 16777 1 13 . HIS . 16777 1 14 . PHE . 16777 1 15 . LYS . 16777 1 16 . GLY . 16777 1 17 . TYR . 16777 1 18 . SER . 16777 1 19 . VAL . 16777 1 20 . GLU . 16777 1 21 . LEU . 16777 1 22 . PRO . 16777 1 23 . VAL . 16777 1 24 . GLY . 16777 1 25 . ASP . 16777 1 26 . TYR . 16777 1 27 . ASN . 16777 1 28 . LEU . 16777 1 29 . SER . 16777 1 30 . SER . 16777 1 31 . LEU . 16777 1 32 . ILE . 16777 1 33 . SER . 16777 1 34 . ARG . 16777 1 35 . GLY . 16777 1 36 . ALA . 16777 1 37 . LEU . 16777 1 38 . ASN . 16777 1 39 . ASP . 16777 1 40 . ASP . 16777 1 41 . LEU . 16777 1 42 . SER . 16777 1 43 . SER . 16777 1 44 . ALA . 16777 1 45 . ARG . 16777 1 46 . VAL . 16777 1 47 . PRO . 16777 1 48 . SER . 16777 1 49 . GLY . 16777 1 50 . LEU . 16777 1 51 . ARG . 16777 1 52 . LEU . 16777 1 53 . GLU . 16777 1 54 . VAL . 16777 1 55 . PHE . 16777 1 56 . GLN . 16777 1 57 . HIS . 16777 1 58 . ASN . 16777 1 59 . ASN . 16777 1 60 . PHE . 16777 1 61 . LYS . 16777 1 62 . GLY . 16777 1 63 . VAL . 16777 1 64 . ARG . 16777 1 65 . ASP . 16777 1 66 . PHE . 16777 1 67 . TYR . 16777 1 68 . THR . 16777 1 69 . SER . 16777 1 70 . ASP . 16777 1 71 . ALA . 16777 1 72 . ALA . 16777 1 73 . GLU . 16777 1 74 . LEU . 16777 1 75 . SER . 16777 1 76 . ARG . 16777 1 77 . ASP . 16777 1 78 . ASN . 16777 1 79 . ASP . 16777 1 80 . ALA . 16777 1 81 . SER . 16777 1 82 . SER . 16777 1 83 . VAL . 16777 1 84 . ARG . 16777 1 85 . VAL . 16777 1 86 . SER . 16777 1 87 . LYS . 16777 1 88 . MET . 16777 1 89 . GLU . 16777 1 90 . THR . 16777 1 91 . THR . 16777 1 92 . ASN . 16777 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 16777 1 . GLY 2 2 16777 1 . GLU 3 3 16777 1 . LYS 4 4 16777 1 . THR 5 5 16777 1 . VAL 6 6 16777 1 . LYS 7 7 16777 1 . LEU 8 8 16777 1 . TYR 9 9 16777 1 . GLU 10 10 16777 1 . ASP 11 11 16777 1 . THR 12 12 16777 1 . HIS 13 13 16777 1 . PHE 14 14 16777 1 . LYS 15 15 16777 1 . GLY 16 16 16777 1 . TYR 17 17 16777 1 . SER 18 18 16777 1 . VAL 19 19 16777 1 . GLU 20 20 16777 1 . LEU 21 21 16777 1 . PRO 22 22 16777 1 . VAL 23 23 16777 1 . GLY 24 24 16777 1 . ASP 25 25 16777 1 . TYR 26 26 16777 1 . ASN 27 27 16777 1 . LEU 28 28 16777 1 . SER 29 29 16777 1 . SER 30 30 16777 1 . LEU 31 31 16777 1 . ILE 32 32 16777 1 . SER 33 33 16777 1 . ARG 34 34 16777 1 . GLY 35 35 16777 1 . ALA 36 36 16777 1 . LEU 37 37 16777 1 . ASN 38 38 16777 1 . ASP 39 39 16777 1 . ASP 40 40 16777 1 . LEU 41 41 16777 1 . SER 42 42 16777 1 . SER 43 43 16777 1 . ALA 44 44 16777 1 . ARG 45 45 16777 1 . VAL 46 46 16777 1 . PRO 47 47 16777 1 . SER 48 48 16777 1 . GLY 49 49 16777 1 . LEU 50 50 16777 1 . ARG 51 51 16777 1 . LEU 52 52 16777 1 . GLU 53 53 16777 1 . VAL 54 54 16777 1 . PHE 55 55 16777 1 . GLN 56 56 16777 1 . HIS 57 57 16777 1 . ASN 58 58 16777 1 . ASN 59 59 16777 1 . PHE 60 60 16777 1 . LYS 61 61 16777 1 . GLY 62 62 16777 1 . VAL 63 63 16777 1 . ARG 64 64 16777 1 . ASP 65 65 16777 1 . PHE 66 66 16777 1 . TYR 67 67 16777 1 . THR 68 68 16777 1 . SER 69 69 16777 1 . ASP 70 70 16777 1 . ALA 71 71 16777 1 . ALA 72 72 16777 1 . GLU 73 73 16777 1 . LEU 74 74 16777 1 . SER 75 75 16777 1 . ARG 76 76 16777 1 . ASP 77 77 16777 1 . ASN 78 78 16777 1 . ASP 79 79 16777 1 . ALA 80 80 16777 1 . SER 81 81 16777 1 . SER 82 82 16777 1 . VAL 83 83 16777 1 . ARG 84 84 16777 1 . VAL 85 85 16777 1 . SER 86 86 16777 1 . LYS 87 87 16777 1 . MET 88 88 16777 1 . GLU 89 89 16777 1 . THR 90 90 16777 1 . THR 91 91 16777 1 . ASN 92 92 16777 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 16777 _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 $hahellin . 158327 organism . 'Hahella chejuensis' 'Hahella chejuensis' . . Bacteria . Hahella chejuensis 'KCTC 2396' . . . . . . . . . . . . . . . YP_434263 . . . . 16777 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 16777 _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 $hahellin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21a . . . . . . 16777 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16777 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 hahellin '[U-100% 15N]' . . 1 $hahellin . . 800 . . uM . . . . 16777 1 2 D2O [U-2H] . . . . . . 8 . . % . . . . 16777 1 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 16777 1 4 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 16777 1 5 'calcium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 16777 1 6 H2O 'natural abundance' . . . . . . 92 . . % . . . . 16777 1 7 Urea 'natural abundance' . . . . . . 8 . . M . . . . 16777 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16777 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 hahellin '[U-100% 13C; U-100% 15N]' . . 1 $hahellin . . 700 . . uM . . . . 16777 2 2 D2O 'natural abundance' . . . . . . 8 . . % . . . . 16777 2 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 16777 2 4 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 16777 2 5 'calcium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 16777 2 6 Urea 'natural abundance' . . . . . . 8 . . M . . . . 16777 2 7 H2O 'natural abundance' . . . . . . 92 . . % . . . . 16777 2 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 16777 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.75 . pH 16777 1 pressure 1 . atm 16777 1 temperature 298 . K 16777 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 16777 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 16777 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 16777 1 processing 16777 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16777 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(CANTINA) Verlag Goldau' . . 16777 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16777 2 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16777 _Software.ID 3 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16777 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16777 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16777 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16777 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16777 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16777 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16777 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16777 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 16777 1 2 spectrometer_2 Varian INOVA . 600 . . . 16777 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 16777 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16777 1 2 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16777 1 3 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16777 1 4 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16777 1 5 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16777 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16777 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16777 1 8 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16777 1 9 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16777 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16777 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 16777 _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 . . . . . . . . . 16777 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16777 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16777 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 16777 _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' . . . 16777 1 2 '3D HNCO' . . . 16777 1 3 '3D HN(CA)CO' . . . 16777 1 4 '3D HNCA' . . . 16777 1 5 '3D HN(CO)CA' . . . 16777 1 6 '3D 1H-15N NOESY' . . . 16777 1 7 '3D CBCA(CO)NH' . . . 16777 1 8 '3D HNCACB' . . . 16777 1 9 '3D HNHA' . . . 16777 1 10 '3D 1H-15N TOCSY' . . . 16777 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 1 $Felix . . 16777 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 5 5 THR H H 1 8.31 0.02 . 1 . . . . 5 THR H . 16777 1 2 . 1 1 5 5 THR HA H 1 4.36 0.02 . 1 . . . . 5 THR HA . 16777 1 3 . 1 1 5 5 THR HB H 1 4.16 0.02 . 1 . . . . 5 THR HB . 16777 1 4 . 1 1 5 5 THR HG21 H 1 1.23 0.02 . 1 . . . . 5 THR HG1 . 16777 1 5 . 1 1 5 5 THR HG22 H 1 1.23 0.02 . 1 . . . . 5 THR HG1 . 16777 1 6 . 1 1 5 5 THR HG23 H 1 1.23 0.02 . 1 . . . . 5 THR HG1 . 16777 1 7 . 1 1 5 5 THR C C 13 176.9 0.3 . 1 . . . . 5 THR C . 16777 1 8 . 1 1 5 5 THR CA C 13 61.6 0.3 . 1 . . . . 5 THR CA . 16777 1 9 . 1 1 5 5 THR CB C 13 69.8 0.3 . 1 . . . . 5 THR CB . 16777 1 10 . 1 1 5 5 THR N N 15 116.7 0.3 . 1 . . . . 5 THR N . 16777 1 11 . 1 1 6 6 VAL H H 1 8.31 0.02 . 1 . . . . 6 VAL H . 16777 1 12 . 1 1 6 6 VAL HA H 1 4.13 0.02 . 1 . . . . 6 VAL HA . 16777 1 13 . 1 1 6 6 VAL HB H 1 2.04 0.02 . 1 . . . . 6 VAL HB . 16777 1 14 . 1 1 6 6 VAL HG21 H 1 0.93 0.02 . 1 . . . . 6 VAL HG2 . 16777 1 15 . 1 1 6 6 VAL HG22 H 1 0.93 0.02 . 1 . . . . 6 VAL HG2 . 16777 1 16 . 1 1 6 6 VAL HG23 H 1 0.93 0.02 . 1 . . . . 6 VAL HG2 . 16777 1 17 . 1 1 6 6 VAL C C 13 175.7 0.3 . 1 . . . . 6 VAL C . 16777 1 18 . 1 1 6 6 VAL CA C 13 61.8 0.3 . 1 . . . . 6 VAL CA . 16777 1 19 . 1 1 6 6 VAL CB C 13 32.9 0.3 . 1 . . . . 6 VAL CB . 16777 1 20 . 1 1 6 6 VAL N N 15 123.4 0.3 . 1 . . . . 6 VAL N . 16777 1 21 . 1 1 7 7 LYS H H 1 8.48 0.02 . 1 . . . . 7 LYS H . 16777 1 22 . 1 1 7 7 LYS HA H 1 4.31 0.02 . 1 . . . . 7 LYS HA . 16777 1 23 . 1 1 7 7 LYS HB3 H 1 1.68 0.02 . 1 . . . . 7 LYS HB3 . 16777 1 24 . 1 1 7 7 LYS HG2 H 1 1.33 0.02 . 1 . . . . 7 LYS HG2 . 16777 1 25 . 1 1 7 7 LYS C C 13 175.5 0.3 . 1 . . . . 7 LYS C . 16777 1 26 . 1 1 7 7 LYS CA C 13 55.8 0.3 . 1 . . . . 7 LYS CA . 16777 1 27 . 1 1 7 7 LYS CB C 13 33.0 0.3 . 1 . . . . 7 LYS CB . 16777 1 28 . 1 1 7 7 LYS N N 15 126.4 0.3 . 1 . . . . 7 LYS N . 16777 1 29 . 1 1 8 8 LEU H H 1 8.40 0.02 . 1 . . . . 8 LEU H . 16777 1 30 . 1 1 8 8 LEU HA H 1 4.30 0.02 . 1 . . . . 8 LEU HA . 16777 1 31 . 1 1 8 8 LEU HB2 H 1 1.50 0.02 . 1 . . . . 8 LEU HB2 . 16777 1 32 . 1 1 8 8 LEU C C 13 174.5 0.3 . 1 . . . . 8 LEU C . 16777 1 33 . 1 1 8 8 LEU CA C 13 54.8 0.3 . 1 . . . . 8 LEU CA . 16777 1 34 . 1 1 8 8 LEU CB C 13 42.4 0.3 . 1 . . . . 8 LEU CB . 16777 1 35 . 1 1 8 8 LEU N N 15 124.9 0.3 . 1 . . . . 8 LEU N . 16777 1 36 . 1 1 9 9 TYR H H 1 8.36 0.02 . 1 . . . . 9 TYR H . 16777 1 37 . 1 1 9 9 TYR HA H 1 4.58 0.02 . 1 . . . . 9 TYR HA . 16777 1 38 . 1 1 9 9 TYR HB3 H 1 2.98 0.02 . 1 . . . . 9 TYR HB3 . 16777 1 39 . 1 1 9 9 TYR C C 13 175.6 0.3 . 1 . . . . 9 TYR C . 16777 1 40 . 1 1 9 9 TYR CA C 13 57.6 0.3 . 1 . . . . 9 TYR CA . 16777 1 41 . 1 1 9 9 TYR CB C 13 38.8 0.3 . 1 . . . . 9 TYR CB . 16777 1 42 . 1 1 9 9 TYR N N 15 121.0 0.3 . 1 . . . . 9 TYR N . 16777 1 43 . 1 1 10 10 GLU H H 1 8.46 0.02 . 1 . . . . 10 GLU H . 16777 1 44 . 1 1 10 10 GLU HA H 1 4.28 0.02 . 1 . . . . 10 GLU HA . 16777 1 45 . 1 1 10 10 GLU HB2 H 1 1.95 0.02 . 1 . . . . 10 GLU HB2 . 16777 1 46 . 1 1 10 10 GLU HG2 H 1 2.23 0.02 . 1 . . . . 10 GLU HG2 . 16777 1 47 . 1 1 10 10 GLU C C 13 175.5 0.3 . 1 . . . . 10 GLU C . 16777 1 48 . 1 1 10 10 GLU CA C 13 56.1 0.3 . 1 . . . . 10 GLU CA . 16777 1 49 . 1 1 10 10 GLU CB C 13 30.7 0.3 . 1 . . . . 10 GLU CB . 16777 1 50 . 1 1 10 10 GLU N N 15 122.7 0.3 . 1 . . . . 10 GLU N . 16777 1 51 . 1 1 11 11 ASP H H 1 8.48 0.02 . 1 . . . . 11 ASP H . 16777 1 52 . 1 1 11 11 ASP HA H 1 4.66 0.02 . 1 . . . . 11 ASP HA . 16777 1 53 . 1 1 11 11 ASP HB2 H 1 2.71 0.02 . 1 . . . . 11 ASP HB2 . 16777 1 54 . 1 1 11 11 ASP C C 13 174.8 0.3 . 1 . . . . 11 ASP C . 16777 1 55 . 1 1 11 11 ASP CA C 13 54.1 0.3 . 1 . . . . 11 ASP CA . 16777 1 56 . 1 1 11 11 ASP CB C 13 41.3 0.3 . 1 . . . . 11 ASP CB . 16777 1 57 . 1 1 11 11 ASP N N 15 122.2 0.3 . 1 . . . . 11 ASP N . 16777 1 58 . 1 1 12 12 THR H H 1 8.17 0.02 . 1 . . . . 12 THR H . 16777 1 59 . 1 1 12 12 THR HA H 1 4.25 0.02 . 1 . . . . 12 THR HA . 16777 1 60 . 1 1 12 12 THR HB H 1 4.23 0.02 . 1 . . . . 12 THR HB . 16777 1 61 . 1 1 12 12 THR HG21 H 1 1.14 0.02 . 1 . . . . 12 THR HG1 . 16777 1 62 . 1 1 12 12 THR HG22 H 1 1.14 0.02 . 1 . . . . 12 THR HG1 . 16777 1 63 . 1 1 12 12 THR HG23 H 1 1.14 0.02 . 1 . . . . 12 THR HG1 . 16777 1 64 . 1 1 12 12 THR C C 13 176.8 0.3 . 1 . . . . 12 THR C . 16777 1 65 . 1 1 12 12 THR CA C 13 61.9 0.3 . 1 . . . . 12 THR CA . 16777 1 66 . 1 1 12 12 THR CB C 13 69.5 0.3 . 1 . . . . 12 THR CB . 16777 1 67 . 1 1 12 12 THR N N 15 114.2 0.3 . 1 . . . . 12 THR N . 16777 1 68 . 1 1 13 13 HIS H H 1 8.35 0.02 . 1 . . . . 13 HIS H . 16777 1 69 . 1 1 13 13 HIS C C 13 176.2 0.3 . 1 . . . . 13 HIS C . 16777 1 70 . 1 1 13 13 HIS CA C 13 56.0 0.3 . 1 . . . . 13 HIS CA . 16777 1 71 . 1 1 13 13 HIS CB C 13 30.5 0.3 . 1 . . . . 13 HIS CB . 16777 1 72 . 1 1 13 13 HIS N N 15 121.9 0.3 . 1 . . . . 13 HIS N . 16777 1 73 . 1 1 14 14 PHE H H 1 8.25 0.02 . 1 . . . . 14 PHE H . 16777 1 74 . 1 1 14 14 PHE HA H 1 4.55 0.02 . 1 . . . . 14 PHE HA . 16777 1 75 . 1 1 14 14 PHE HB3 H 1 3.05 0.02 . 1 . . . . 14 PHE HB3 . 16777 1 76 . 1 1 14 14 PHE C C 13 175.5 0.3 . 1 . . . . 14 PHE C . 16777 1 77 . 1 1 14 14 PHE CA C 13 57.7 0.3 . 1 . . . . 14 PHE CA . 16777 1 78 . 1 1 14 14 PHE CB C 13 39.3 0.3 . 1 . . . . 14 PHE CB . 16777 1 79 . 1 1 14 14 PHE N N 15 122.1 0.3 . 1 . . . . 14 PHE N . 16777 1 80 . 1 1 15 15 LYS H H 1 8.37 0.02 . 1 . . . . 15 LYS H . 16777 1 81 . 1 1 15 15 LYS C C 13 174.9 0.3 . 1 . . . . 15 LYS C . 16777 1 82 . 1 1 15 15 LYS CA C 13 56.0 0.3 . 1 . . . . 15 LYS CA . 16777 1 83 . 1 1 15 15 LYS CB C 13 32.9 0.3 . 1 . . . . 15 LYS CB . 16777 1 84 . 1 1 15 15 LYS N N 15 124.6 0.3 . 1 . . . . 15 LYS N . 16777 1 85 . 1 1 16 16 GLY H H 1 7.52 0.02 . 1 . . . . 16 GLY H . 16777 1 86 . 1 1 16 16 GLY HA2 H 1 3.81 0.02 . 1 . . . . 16 GLY HA2 . 16777 1 87 . 1 1 16 16 GLY C C 13 178.0 0.3 . 1 . . . . 16 GLY C . 16777 1 88 . 1 1 16 16 GLY CA C 13 44.9 0.3 . 1 . . . . 16 GLY CA . 16777 1 89 . 1 1 16 16 GLY N N 15 108.8 0.3 . 1 . . . . 16 GLY N . 16777 1 90 . 1 1 17 17 TYR H H 1 8.12 0.02 . 1 . . . . 17 TYR H . 16777 1 91 . 1 1 17 17 TYR HA H 1 4.62 0.02 . 1 . . . . 17 TYR HA . 16777 1 92 . 1 1 17 17 TYR HB3 H 1 2.99 0.02 . 1 . . . . 17 TYR HB3 . 16777 1 93 . 1 1 17 17 TYR C C 13 175.6 0.3 . 1 . . . . 17 TYR C . 16777 1 94 . 1 1 17 17 TYR CA C 13 57.5 0.3 . 1 . . . . 17 TYR CA . 16777 1 95 . 1 1 17 17 TYR CB C 13 39.0 0.3 . 1 . . . . 17 TYR CB . 16777 1 96 . 1 1 17 17 TYR N N 15 120.0 0.3 . 1 . . . . 17 TYR N . 16777 1 97 . 1 1 18 18 SER H H 1 8.44 0.02 . 1 . . . . 18 SER H . 16777 1 98 . 1 1 18 18 SER HA H 1 4.52 0.02 . 1 . . . . 18 SER HA . 16777 1 99 . 1 1 18 18 SER HB2 H 1 3.82 0.02 . 1 . . . . 18 SER HB2 . 16777 1 100 . 1 1 18 18 SER C C 13 177.1 0.3 . 1 . . . . 18 SER C . 16777 1 101 . 1 1 18 18 SER CA C 13 57.7 0.3 . 1 . . . . 18 SER CA . 16777 1 102 . 1 1 18 18 SER CB C 13 63.9 0.3 . 1 . . . . 18 SER CB . 16777 1 103 . 1 1 18 18 SER N N 15 118.2 0.3 . 1 . . . . 18 SER N . 16777 1 104 . 1 1 19 19 VAL H H 1 8.21 0.02 . 1 . . . . 19 VAL H . 16777 1 105 . 1 1 19 19 VAL HA H 1 4.16 0.02 . 1 . . . . 19 VAL HA . 16777 1 106 . 1 1 19 19 VAL HB H 1 2.10 0.02 . 1 . . . . 19 VAL HB . 16777 1 107 . 1 1 19 19 VAL HG21 H 1 0.95 0.02 . 1 . . . . 19 VAL HG2 . 16777 1 108 . 1 1 19 19 VAL HG22 H 1 0.95 0.02 . 1 . . . . 19 VAL HG2 . 16777 1 109 . 1 1 19 19 VAL HG23 H 1 0.95 0.02 . 1 . . . . 19 VAL HG2 . 16777 1 110 . 1 1 19 19 VAL C C 13 175.6 0.3 . 1 . . . . 19 VAL C . 16777 1 111 . 1 1 19 19 VAL CA C 13 61.9 0.3 . 1 . . . . 19 VAL CA . 16777 1 112 . 1 1 19 19 VAL CB C 13 32.7 0.3 . 1 . . . . 19 VAL CB . 16777 1 113 . 1 1 19 19 VAL N N 15 121.8 0.3 . 1 . . . . 19 VAL N . 16777 1 114 . 1 1 20 20 GLU H H 1 8.44 0.02 . 1 . . . . 20 GLU H . 16777 1 115 . 1 1 20 20 GLU HA H 1 4.31 0.02 . 1 . . . . 20 GLU HA . 16777 1 116 . 1 1 20 20 GLU HB2 H 1 1.94 0.02 . 1 . . . . 20 GLU HB2 . 16777 1 117 . 1 1 20 20 GLU HG2 H 1 2.26 0.02 . 1 . . . . 20 GLU HG2 . 16777 1 118 . 1 1 20 20 GLU C C 13 175.4 0.3 . 1 . . . . 20 GLU C . 16777 1 119 . 1 1 20 20 GLU CA C 13 55.9 0.3 . 1 . . . . 20 GLU CA . 16777 1 120 . 1 1 20 20 GLU CB C 13 30.3 0.3 . 1 . . . . 20 GLU CB . 16777 1 121 . 1 1 20 20 GLU N N 15 124.4 0.3 . 1 . . . . 20 GLU N . 16777 1 122 . 1 1 21 21 LEU H H 1 8.37 0.02 . 1 . . . . 21 LEU H . 16777 1 123 . 1 1 21 21 LEU HA H 1 4.61 0.02 . 1 . . . . 21 LEU HA . 16777 1 124 . 1 1 21 21 LEU HB2 H 1 1.60 0.02 . 1 . . . . 21 LEU HB2 . 16777 1 125 . 1 1 21 21 LEU C C 13 176.2 0.3 . 1 . . . . 21 LEU C . 16777 1 126 . 1 1 21 21 LEU CA C 13 52.7 0.3 . 1 . . . . 21 LEU CA . 16777 1 127 . 1 1 21 21 LEU CB C 13 41.7 0.3 . 1 . . . . 21 LEU CB . 16777 1 128 . 1 1 21 21 LEU N N 15 125.1 0.3 . 1 . . . . 21 LEU N . 16777 1 129 . 1 1 23 23 VAL H H 1 8.30 0.02 . 1 . . . . 23 VAL H . 16777 1 130 . 1 1 23 23 VAL HA H 1 4.10 0.02 . 1 . . . . 23 VAL HA . 16777 1 131 . 1 1 23 23 VAL HB H 1 2.07 0.02 . 1 . . . . 23 VAL HB . 16777 1 132 . 1 1 23 23 VAL HG21 H 1 0.98 0.02 . 1 . . . . 23 VAL HG2 . 16777 1 133 . 1 1 23 23 VAL HG22 H 1 0.98 0.02 . 1 . . . . 23 VAL HG2 . 16777 1 134 . 1 1 23 23 VAL HG23 H 1 0.98 0.02 . 1 . . . . 23 VAL HG2 . 16777 1 135 . 1 1 23 23 VAL C C 13 174.7 0.3 . 1 . . . . 23 VAL C . 16777 1 136 . 1 1 23 23 VAL CA C 13 62.3 0.3 . 1 . . . . 23 VAL CA . 16777 1 137 . 1 1 23 23 VAL CB C 13 32.7 0.3 . 1 . . . . 23 VAL CB . 16777 1 138 . 1 1 23 23 VAL N N 15 120.6 0.3 . 1 . . . . 23 VAL N . 16777 1 139 . 1 1 24 24 GLY H H 1 8.37 0.02 . 1 . . . . 24 GLY H . 16777 1 140 . 1 1 24 24 GLY HA2 H 1 3.93 0.02 . 1 . . . . 24 GLY HA2 . 16777 1 141 . 1 1 24 24 GLY C C 13 177.9 0.3 . 1 . . . . 24 GLY C . 16777 1 142 . 1 1 24 24 GLY CA C 13 44.9 0.3 . 1 . . . . 24 GLY CA . 16777 1 143 . 1 1 24 24 GLY N N 15 112.2 0.3 . 1 . . . . 24 GLY N . 16777 1 144 . 1 1 25 25 ASP H H 1 8.23 0.02 . 1 . . . . 25 ASP H . 16777 1 145 . 1 1 25 25 ASP HA H 1 4.60 0.02 . 1 . . . . 25 ASP HA . 16777 1 146 . 1 1 25 25 ASP HB2 H 1 2.60 0.02 . 1 . . . . 25 ASP HB2 . 16777 1 147 . 1 1 25 25 ASP C C 13 175.3 0.3 . 1 . . . . 25 ASP C . 16777 1 148 . 1 1 25 25 ASP CA C 13 54.0 0.3 . 1 . . . . 25 ASP CA . 16777 1 149 . 1 1 25 25 ASP CB C 13 41.3 0.3 . 1 . . . . 25 ASP CB . 16777 1 150 . 1 1 25 25 ASP N N 15 120.8 0.3 . 1 . . . . 25 ASP N . 16777 1 151 . 1 1 26 26 TYR H H 1 8.19 0.02 . 1 . . . . 26 TYR H . 16777 1 152 . 1 1 26 26 TYR HA H 1 4.55 0.02 . 1 . . . . 26 TYR HA . 16777 1 153 . 1 1 26 26 TYR HB3 H 1 2.99 0.02 . 1 . . . . 26 TYR HB3 . 16777 1 154 . 1 1 26 26 TYR C C 13 175.8 0.3 . 1 . . . . 26 TYR C . 16777 1 155 . 1 1 26 26 TYR CA C 13 57.7 0.3 . 1 . . . . 26 TYR CA . 16777 1 156 . 1 1 26 26 TYR CB C 13 38.7 0.3 . 1 . . . . 26 TYR CB . 16777 1 157 . 1 1 26 26 TYR N N 15 120.9 0.3 . 1 . . . . 26 TYR N . 16777 1 158 . 1 1 27 27 ASN H H 1 8.52 0.02 . 1 . . . . 27 ASN H . 16777 1 159 . 1 1 27 27 ASN HA H 1 4.70 0.02 . 1 . . . . 27 ASN HA . 16777 1 160 . 1 1 27 27 ASN HB2 H 1 2.78 0.02 . 1 . . . . 27 ASN HB2 . 16777 1 161 . 1 1 27 27 ASN C C 13 176.0 0.3 . 1 . . . . 27 ASN C . 16777 1 162 . 1 1 27 27 ASN CA C 13 53.1 0.3 . 1 . . . . 27 ASN CA . 16777 1 163 . 1 1 27 27 ASN CB C 13 38.8 0.3 . 1 . . . . 27 ASN CB . 16777 1 164 . 1 1 27 27 ASN N N 15 120.4 0.3 . 1 . . . . 27 ASN N . 16777 1 165 . 1 1 28 28 LEU H H 1 8.23 0.02 . 1 . . . . 28 LEU H . 16777 1 166 . 1 1 28 28 LEU HA H 1 4.32 0.02 . 1 . . . . 28 LEU HA . 16777 1 167 . 1 1 28 28 LEU HB2 H 1 1.66 0.02 . 1 . . . . 28 LEU HB2 . 16777 1 168 . 1 1 28 28 LEU C C 13 173.7 0.3 . 1 . . . . 28 LEU C . 16777 1 169 . 1 1 28 28 LEU CA C 13 55.5 0.3 . 1 . . . . 28 LEU CA . 16777 1 170 . 1 1 28 28 LEU CB C 13 42.0 0.3 . 1 . . . . 28 LEU CB . 16777 1 171 . 1 1 28 28 LEU N N 15 123.0 0.3 . 1 . . . . 28 LEU N . 16777 1 172 . 1 1 30 30 SER H H 1 8.31 0.02 . 1 . . . . 30 SER H . 16777 1 173 . 1 1 30 30 SER HA H 1 4.43 0.02 . 1 . . . . 30 SER HA . 16777 1 174 . 1 1 30 30 SER HB2 H 1 3.90 0.02 . 1 . . . . 30 SER HB2 . 16777 1 175 . 1 1 30 30 SER C C 13 176.8 0.3 . 1 . . . . 30 SER C . 16777 1 176 . 1 1 30 30 SER CA C 13 58.5 0.3 . 1 . . . . 30 SER CA . 16777 1 177 . 1 1 30 30 SER CB C 13 63.5 0.3 . 1 . . . . 30 SER CB . 16777 1 178 . 1 1 30 30 SER N N 15 117.8 0.3 . 1 . . . . 30 SER N . 16777 1 179 . 1 1 31 31 LEU H H 1 8.18 0.02 . 1 . . . . 31 LEU H . 16777 1 180 . 1 1 31 31 LEU HA H 1 4.35 0.02 . 1 . . . . 31 LEU HA . 16777 1 181 . 1 1 31 31 LEU HB2 H 1 1.63 0.02 . 1 . . . . 31 LEU HB2 . 16777 1 182 . 1 1 31 31 LEU C C 13 174.0 0.3 . 1 . . . . 31 LEU C . 16777 1 183 . 1 1 31 31 LEU CA C 13 55.3 0.3 . 1 . . . . 31 LEU CA . 16777 1 184 . 1 1 31 31 LEU CB C 13 42.1 0.3 . 1 . . . . 31 LEU CB . 16777 1 185 . 1 1 31 31 LEU N N 15 123.9 0.3 . 1 . . . . 31 LEU N . 16777 1 186 . 1 1 32 32 ILE H H 1 8.13 0.02 . 1 . . . . 32 ILE H . 16777 1 187 . 1 1 32 32 ILE HA H 1 4.18 0.02 . 1 . . . . 32 ILE HA . 16777 1 188 . 1 1 32 32 ILE HB H 1 1.87 0.02 . 1 . . . . 32 ILE HB . 16777 1 189 . 1 1 32 32 ILE HG13 H 1 0.92 0.02 . 1 . . . . 32 ILE HG13 . 16777 1 190 . 1 1 32 32 ILE C C 13 175.1 0.3 . 1 . . . . 32 ILE C . 16777 1 191 . 1 1 32 32 ILE CA C 13 61.0 0.3 . 1 . . . . 32 ILE CA . 16777 1 192 . 1 1 32 32 ILE CB C 13 38.7 0.3 . 1 . . . . 32 ILE CB . 16777 1 193 . 1 1 32 32 ILE N N 15 121.4 0.3 . 1 . . . . 32 ILE N . 16777 1 194 . 1 1 33 33 SER H H 1 8.40 0.02 . 1 . . . . 33 SER H . 16777 1 195 . 1 1 33 33 SER HA H 1 4.48 0.02 . 1 . . . . 33 SER HA . 16777 1 196 . 1 1 33 33 SER HB2 H 1 3.88 0.02 . 1 . . . . 33 SER HB2 . 16777 1 197 . 1 1 33 33 SER C C 13 176.7 0.3 . 1 . . . . 33 SER C . 16777 1 198 . 1 1 33 33 SER CA C 13 58.1 0.3 . 1 . . . . 33 SER CA . 16777 1 199 . 1 1 33 33 SER CB C 13 63.4 0.3 . 1 . . . . 33 SER CB . 16777 1 200 . 1 1 33 33 SER N N 15 120.1 0.3 . 1 . . . . 33 SER N . 16777 1 201 . 1 1 34 34 ARG H H 1 8.48 0.02 . 1 . . . . 34 ARG H . 16777 1 202 . 1 1 34 34 ARG HA H 1 4.35 0.02 . 1 . . . . 34 ARG HA . 16777 1 203 . 1 1 34 34 ARG HB2 H 1 1.86 0.02 . 2 . . . . 34 ARG HB2 . 16777 1 204 . 1 1 34 34 ARG HB3 H 1 1.74 0.02 . 2 . . . . 34 ARG HB3 . 16777 1 205 . 1 1 34 34 ARG C C 13 174.7 0.3 . 1 . . . . 34 ARG C . 16777 1 206 . 1 1 34 34 ARG CA C 13 56.1 0.3 . 1 . . . . 34 ARG CA . 16777 1 207 . 1 1 34 34 ARG CB C 13 30.8 0.3 . 1 . . . . 34 ARG CB . 16777 1 208 . 1 1 34 34 ARG N N 15 123.7 0.3 . 1 . . . . 34 ARG N . 16777 1 209 . 1 1 35 35 GLY H H 1 8.41 0.02 . 1 . . . . 35 GLY H . 16777 1 210 . 1 1 35 35 GLY HA2 H 1 3.97 0.02 . 1 . . . . 35 GLY HA2 . 16777 1 211 . 1 1 35 35 GLY C C 13 177.7 0.3 . 1 . . . . 35 GLY C . 16777 1 212 . 1 1 35 35 GLY CA C 13 45.0 0.3 . 1 . . . . 35 GLY CA . 16777 1 213 . 1 1 35 35 GLY N N 15 109.8 0.3 . 1 . . . . 35 GLY N . 16777 1 214 . 1 1 36 36 ALA H H 1 8.20 0.02 . 1 . . . . 36 ALA H . 16777 1 215 . 1 1 36 36 ALA HA H 1 4.33 0.02 . 1 . . . . 36 ALA HA . 16777 1 216 . 1 1 36 36 ALA HB1 H 1 1.41 0.02 . 1 . . . . 36 ALA HB . 16777 1 217 . 1 1 36 36 ALA HB2 H 1 1.41 0.02 . 1 . . . . 36 ALA HB . 16777 1 218 . 1 1 36 36 ALA HB3 H 1 1.41 0.02 . 1 . . . . 36 ALA HB . 16777 1 219 . 1 1 36 36 ALA C C 13 173.6 0.3 . 1 . . . . 36 ALA C . 16777 1 220 . 1 1 36 36 ALA CA C 13 52.2 0.3 . 1 . . . . 36 ALA CA . 16777 1 221 . 1 1 36 36 ALA CB C 13 19.6 0.3 . 1 . . . . 36 ALA CB . 16777 1 222 . 1 1 36 36 ALA N N 15 123.9 0.3 . 1 . . . . 36 ALA N . 16777 1 223 . 1 1 37 37 LEU H H 1 8.30 0.02 . 1 . . . . 37 LEU H . 16777 1 224 . 1 1 37 37 LEU HA H 1 4.34 0.02 . 1 . . . . 37 LEU HA . 16777 1 225 . 1 1 37 37 LEU HB2 H 1 1.64 0.02 . 1 . . . . 37 LEU HB2 . 16777 1 226 . 1 1 37 37 LEU C C 13 174.2 0.3 . 1 . . . . 37 LEU C . 16777 1 227 . 1 1 37 37 LEU CA C 13 55.0 0.3 . 1 . . . . 37 LEU CA . 16777 1 228 . 1 1 37 37 LEU CB C 13 42.2 0.3 . 1 . . . . 37 LEU CB . 16777 1 229 . 1 1 37 37 LEU N N 15 121.4 0.3 . 1 . . . . 37 LEU N . 16777 1 230 . 1 1 38 38 ASN H H 1 8.48 0.02 . 1 . . . . 38 ASN H . 16777 1 231 . 1 1 38 38 ASN HA H 1 4.69 0.02 . 1 . . . . 38 ASN HA . 16777 1 232 . 1 1 38 38 ASN HB2 H 1 2.81 0.02 . 1 . . . . 38 ASN HB2 . 16777 1 233 . 1 1 38 38 ASN C C 13 176.4 0.3 . 1 . . . . 38 ASN C . 16777 1 234 . 1 1 38 38 ASN CA C 13 53.1 0.3 . 1 . . . . 38 ASN CA . 16777 1 235 . 1 1 38 38 ASN CB C 13 38.9 0.3 . 1 . . . . 38 ASN CB . 16777 1 236 . 1 1 38 38 ASN N N 15 119.4 0.3 . 1 . . . . 38 ASN N . 16777 1 237 . 1 1 39 39 ASP H H 1 8.36 0.02 . 1 . . . . 39 ASP H . 16777 1 238 . 1 1 39 39 ASP HA H 1 4.64 0.02 . 1 . . . . 39 ASP HA . 16777 1 239 . 1 1 39 39 ASP HB2 H 1 2.68 0.02 . 1 . . . . 39 ASP HB2 . 16777 1 240 . 1 1 39 39 ASP C C 13 175.4 0.3 . 1 . . . . 39 ASP C . 16777 1 241 . 1 1 39 39 ASP CA C 13 54.3 0.3 . 1 . . . . 39 ASP CA . 16777 1 242 . 1 1 39 39 ASP CB C 13 41.1 0.3 . 1 . . . . 39 ASP CB . 16777 1 243 . 1 1 39 39 ASP N N 15 121.2 0.3 . 1 . . . . 39 ASP N . 16777 1 244 . 1 1 40 40 ASP H H 1 8.38 0.02 . 1 . . . . 40 ASP H . 16777 1 245 . 1 1 40 40 ASP HA H 1 4.64 0.02 . 1 . . . . 40 ASP HA . 16777 1 246 . 1 1 40 40 ASP HB2 H 1 2.73 0.02 . 1 . . . . 40 ASP HB2 . 16777 1 247 . 1 1 40 40 ASP C C 13 174.7 0.3 . 1 . . . . 40 ASP C . 16777 1 248 . 1 1 40 40 ASP CA C 13 54.3 0.3 . 1 . . . . 40 ASP CA . 16777 1 249 . 1 1 40 40 ASP CB C 13 41.0 0.3 . 1 . . . . 40 ASP CB . 16777 1 250 . 1 1 40 40 ASP N N 15 120.8 0.3 . 1 . . . . 40 ASP N . 16777 1 251 . 1 1 41 41 LEU H H 1 8.29 0.02 . 1 . . . . 41 LEU H . 16777 1 252 . 1 1 41 41 LEU HA H 1 4.35 0.02 . 1 . . . . 41 LEU HA . 16777 1 253 . 1 1 41 41 LEU HB2 H 1 1.69 0.02 . 1 . . . . 41 LEU HB2 . 16777 1 254 . 1 1 41 41 LEU C C 13 173.5 0.3 . 1 . . . . 41 LEU C . 16777 1 255 . 1 1 41 41 LEU CA C 13 55.3 0.3 . 1 . . . . 41 LEU CA . 16777 1 256 . 1 1 41 41 LEU CB C 13 41.5 0.3 . 1 . . . . 41 LEU CB . 16777 1 257 . 1 1 41 41 LEU N N 15 122.6 0.3 . 1 . . . . 41 LEU N . 16777 1 258 . 1 1 42 42 SER H H 1 8.36 0.02 . 1 . . . . 42 SER H . 16777 1 259 . 1 1 42 42 SER HA H 1 4.42 0.02 . 1 . . . . 42 SER HA . 16777 1 260 . 1 1 42 42 SER HB2 H 1 3.92 0.02 . 1 . . . . 42 SER HB2 . 16777 1 261 . 1 1 42 42 SER C C 13 176.4 0.3 . 1 . . . . 42 SER C . 16777 1 262 . 1 1 42 42 SER CA C 13 58.8 0.3 . 1 . . . . 42 SER CA . 16777 1 263 . 1 1 42 42 SER CB C 13 63.5 0.3 . 1 . . . . 42 SER CB . 16777 1 264 . 1 1 42 42 SER N N 15 116.2 0.3 . 1 . . . . 42 SER N . 16777 1 265 . 1 1 43 43 SER H H 1 8.24 0.02 . 1 . . . . 43 SER H . 16777 1 266 . 1 1 43 43 SER HA H 1 4.45 0.02 . 1 . . . . 43 SER HA . 16777 1 267 . 1 1 43 43 SER HB2 H 1 3.91 0.02 . 1 . . . . 43 SER HB2 . 16777 1 268 . 1 1 43 43 SER C C 13 177.0 0.3 . 1 . . . . 43 SER C . 16777 1 269 . 1 1 43 43 SER CA C 13 58.3 0.3 . 1 . . . . 43 SER CA . 16777 1 270 . 1 1 43 43 SER CB C 13 63.4 0.3 . 1 . . . . 43 SER CB . 16777 1 271 . 1 1 43 43 SER N N 15 117.6 0.3 . 1 . . . . 43 SER N . 16777 1 272 . 1 1 44 44 ALA H H 1 8.21 0.02 . 1 . . . . 44 ALA H . 16777 1 273 . 1 1 44 44 ALA HA H 1 4.33 0.02 . 1 . . . . 44 ALA HA . 16777 1 274 . 1 1 44 44 ALA HB1 H 1 1.41 0.02 . 1 . . . . 44 ALA HB . 16777 1 275 . 1 1 44 44 ALA HB2 H 1 1.41 0.02 . 1 . . . . 44 ALA HB . 16777 1 276 . 1 1 44 44 ALA HB3 H 1 1.41 0.02 . 1 . . . . 44 ALA HB . 16777 1 277 . 1 1 44 44 ALA C C 13 173.9 0.3 . 1 . . . . 44 ALA C . 16777 1 278 . 1 1 44 44 ALA CA C 13 52.3 0.3 . 1 . . . . 44 ALA CA . 16777 1 279 . 1 1 44 44 ALA CB C 13 18.7 0.3 . 1 . . . . 44 ALA CB . 16777 1 280 . 1 1 44 44 ALA N N 15 125.6 0.3 . 1 . . . . 44 ALA N . 16777 1 281 . 1 1 45 45 ARG H H 1 8.29 0.02 . 1 . . . . 45 ARG H . 16777 1 282 . 1 1 45 45 ARG HA H 1 4.35 0.02 . 1 . . . . 45 ARG HA . 16777 1 283 . 1 1 45 45 ARG HB3 H 1 1.74 0.02 . 1 . . . . 45 ARG HB3 . 16777 1 284 . 1 1 45 45 ARG CA C 13 55.8 0.3 . 1 . . . . 45 ARG CA . 16777 1 285 . 1 1 45 45 ARG CB C 13 30.8 0.3 . 1 . . . . 45 ARG CB . 16777 1 286 . 1 1 45 45 ARG N N 15 120.7 0.3 . 1 . . . . 45 ARG N . 16777 1 287 . 1 1 46 46 VAL H H 1 8.26 0.02 . 1 . . . . 46 VAL H . 16777 1 288 . 1 1 46 46 VAL HA H 1 4.42 0.02 . 1 . . . . 46 VAL HA . 16777 1 289 . 1 1 46 46 VAL HB H 1 2.10 0.02 . 1 . . . . 46 VAL HB . 16777 1 290 . 1 1 46 46 VAL HG21 H 1 1.00 0.02 . 1 . . . . 46 VAL HG2 . 16777 1 291 . 1 1 46 46 VAL HG22 H 1 1.00 0.02 . 1 . . . . 46 VAL HG2 . 16777 1 292 . 1 1 46 46 VAL HG23 H 1 1.00 0.02 . 1 . . . . 46 VAL HG2 . 16777 1 293 . 1 1 46 46 VAL C C 13 176.8 0.3 . 1 . . . . 46 VAL C . 16777 1 294 . 1 1 46 46 VAL CA C 13 59.6 0.3 . 1 . . . . 46 VAL CA . 16777 1 295 . 1 1 46 46 VAL CB C 13 32.6 0.3 . 1 . . . . 46 VAL CB . 16777 1 296 . 1 1 46 46 VAL N N 15 122.7 0.3 . 1 . . . . 46 VAL N . 16777 1 297 . 1 1 48 48 SER H H 1 8.47 0.02 . 1 . . . . 48 SER H . 16777 1 298 . 1 1 48 48 SER HA H 1 4.42 0.02 . 1 . . . . 48 SER HA . 16777 1 299 . 1 1 48 48 SER HB2 H 1 3.91 0.02 . 1 . . . . 48 SER HB2 . 16777 1 300 . 1 1 48 48 SER C C 13 176.1 0.3 . 1 . . . . 48 SER C . 16777 1 301 . 1 1 48 48 SER CA C 13 58.5 0.3 . 1 . . . . 48 SER CA . 16777 1 302 . 1 1 48 48 SER CB C 13 63.7 0.3 . 1 . . . . 48 SER CB . 16777 1 303 . 1 1 48 48 SER N N 15 116.6 0.3 . 1 . . . . 48 SER N . 16777 1 304 . 1 1 49 49 GLY H H 1 8.48 0.02 . 1 . . . . 49 GLY H . 16777 1 305 . 1 1 49 49 GLY HA2 H 1 3.99 0.02 . 1 . . . . 49 GLY HA2 . 16777 1 306 . 1 1 49 49 GLY C C 13 177.5 0.3 . 1 . . . . 49 GLY C . 16777 1 307 . 1 1 49 49 GLY CA C 13 45.1 0.3 . 1 . . . . 49 GLY CA . 16777 1 308 . 1 1 49 49 GLY N N 15 110.9 0.3 . 1 . . . . 49 GLY N . 16777 1 309 . 1 1 50 50 LEU H H 1 8.06 0.02 . 1 . . . . 50 LEU H . 16777 1 310 . 1 1 50 50 LEU HA H 1 4.32 0.02 . 1 . . . . 50 LEU HA . 16777 1 311 . 1 1 50 50 LEU HB2 H 1 1.59 0.02 . 1 . . . . 50 LEU HB2 . 16777 1 312 . 1 1 50 50 LEU C C 13 174.3 0.3 . 1 . . . . 50 LEU C . 16777 1 313 . 1 1 50 50 LEU CA C 13 54.9 0.3 . 1 . . . . 50 LEU CA . 16777 1 314 . 1 1 50 50 LEU CB C 13 42.6 0.3 . 1 . . . . 50 LEU CB . 16777 1 315 . 1 1 50 50 LEU N N 15 121.8 0.3 . 1 . . . . 50 LEU N . 16777 1 316 . 1 1 51 51 ARG H H 1 8.56 0.02 . 1 . . . . 51 ARG H . 16777 1 317 . 1 1 51 51 ARG HA H 1 4.37 0.02 . 1 . . . . 51 ARG HA . 16777 1 318 . 1 1 51 51 ARG HB3 H 1 1.76 0.02 . 1 . . . . 51 ARG HB3 . 16777 1 319 . 1 1 51 51 ARG C C 13 175.4 0.3 . 1 . . . . 51 ARG C . 16777 1 320 . 1 1 51 51 ARG CA C 13 55.7 0.3 . 1 . . . . 51 ARG CA . 16777 1 321 . 1 1 51 51 ARG CB C 13 30.7 0.3 . 1 . . . . 51 ARG CB . 16777 1 322 . 1 1 51 51 ARG N N 15 123.3 0.3 . 1 . . . . 51 ARG N . 16777 1 323 . 1 1 52 52 LEU H H 1 8.43 0.02 . 1 . . . . 52 LEU H . 16777 1 324 . 1 1 52 52 LEU HA H 1 4.35 0.02 . 1 . . . . 52 LEU HA . 16777 1 325 . 1 1 52 52 LEU HB2 H 1 1.59 0.02 . 1 . . . . 52 LEU HB2 . 16777 1 326 . 1 1 52 52 LEU C C 13 174.2 0.3 . 1 . . . . 52 LEU C . 16777 1 327 . 1 1 52 52 LEU CA C 13 54.8 0.3 . 1 . . . . 52 LEU CA . 16777 1 328 . 1 1 52 52 LEU CB C 13 42.3 0.3 . 1 . . . . 52 LEU CB . 16777 1 329 . 1 1 52 52 LEU N N 15 124.9 0.3 . 1 . . . . 52 LEU N . 16777 1 330 . 1 1 53 53 GLU H H 1 8.63 0.02 . 1 . . . . 53 GLU H . 16777 1 331 . 1 1 53 53 GLU HA H 1 4.29 0.02 . 1 . . . . 53 GLU HA . 16777 1 332 . 1 1 53 53 GLU HB3 H 1 1.90 0.02 . 1 . . . . 53 GLU HB3 . 16777 1 333 . 1 1 53 53 GLU HG2 H 1 2.28 0.02 . 1 . . . . 53 GLU HG2 . 16777 1 334 . 1 1 53 53 GLU C C 13 175.1 0.3 . 1 . . . . 53 GLU C . 16777 1 335 . 1 1 53 53 GLU CA C 13 56.3 0.3 . 1 . . . . 53 GLU CA . 16777 1 336 . 1 1 53 53 GLU CB C 13 30.2 0.3 . 1 . . . . 53 GLU CB . 16777 1 337 . 1 1 53 53 GLU N N 15 122.8 0.3 . 1 . . . . 53 GLU N . 16777 1 338 . 1 1 54 54 VAL H H 1 8.15 0.02 . 1 . . . . 54 VAL H . 16777 1 339 . 1 1 54 54 VAL HA H 1 4.06 0.02 . 1 . . . . 54 VAL HA . 16777 1 340 . 1 1 54 54 VAL HB H 1 1.98 0.02 . 1 . . . . 54 VAL HB . 16777 1 341 . 1 1 54 54 VAL HG21 H 1 0.86 0.02 . 1 . . . . 54 VAL HG2 . 16777 1 342 . 1 1 54 54 VAL HG22 H 1 0.86 0.02 . 1 . . . . 54 VAL HG2 . 16777 1 343 . 1 1 54 54 VAL HG23 H 1 0.86 0.02 . 1 . . . . 54 VAL HG2 . 16777 1 344 . 1 1 54 54 VAL C C 13 175.6 0.3 . 1 . . . . 54 VAL C . 16777 1 345 . 1 1 54 54 VAL CA C 13 61.9 0.3 . 1 . . . . 54 VAL CA . 16777 1 346 . 1 1 54 54 VAL CB C 13 32.7 0.3 . 1 . . . . 54 VAL CB . 16777 1 347 . 1 1 54 54 VAL N N 15 121.2 0.3 . 1 . . . . 54 VAL N . 16777 1 348 . 1 1 55 55 PHE H H 1 8.36 0.02 . 1 . . . . 55 PHE H . 16777 1 349 . 1 1 55 55 PHE HA H 1 4.66 0.02 . 1 . . . . 55 PHE HA . 16777 1 350 . 1 1 55 55 PHE HB3 H 1 3.00 0.02 . 1 . . . . 55 PHE HB3 . 16777 1 351 . 1 1 55 55 PHE C C 13 175.8 0.3 . 1 . . . . 55 PHE C . 16777 1 352 . 1 1 55 55 PHE CA C 13 57.3 0.3 . 1 . . . . 55 PHE CA . 16777 1 353 . 1 1 55 55 PHE CB C 13 39.5 0.3 . 1 . . . . 55 PHE CB . 16777 1 354 . 1 1 55 55 PHE N N 15 124.3 0.3 . 1 . . . . 55 PHE N . 16777 1 355 . 1 1 56 56 GLN H H 1 8.39 0.02 . 1 . . . . 56 GLN H . 16777 1 356 . 1 1 56 56 GLN HA H 1 4.31 0.02 . 1 . . . . 56 GLN HA . 16777 1 357 . 1 1 56 56 GLN HB2 H 1 2.26 0.02 . 2 . . . . 56 GLN HB2 . 16777 1 358 . 1 1 56 56 GLN HB3 H 1 1.94 0.02 . 2 . . . . 56 GLN HB3 . 16777 1 359 . 1 1 56 56 GLN C C 13 176.0 0.3 . 1 . . . . 56 GLN C . 16777 1 360 . 1 1 56 56 GLN CA C 13 55.4 0.3 . 1 . . . . 56 GLN CA . 16777 1 361 . 1 1 56 56 GLN CB C 13 29.6 0.3 . 1 . . . . 56 GLN CB . 16777 1 362 . 1 1 56 56 GLN N N 15 122.7 0.3 . 1 . . . . 56 GLN N . 16777 1 363 . 1 1 59 59 ASN H H 1 8.63 0.02 . 1 . . . . 59 ASN H . 16777 1 364 . 1 1 59 59 ASN HA H 1 4.71 0.02 . 1 . . . . 59 ASN HA . 16777 1 365 . 1 1 59 59 ASN HB2 H 1 2.72 0.02 . 1 . . . . 59 ASN HB2 . 16777 1 366 . 1 1 59 59 ASN C C 13 176.5 0.3 . 1 . . . . 59 ASN C . 16777 1 367 . 1 1 59 59 ASN CA C 13 53.0 0.3 . 1 . . . . 59 ASN CA . 16777 1 368 . 1 1 59 59 ASN CB C 13 38.5 0.3 . 1 . . . . 59 ASN CB . 16777 1 369 . 1 1 59 59 ASN N N 15 119.9 0.3 . 1 . . . . 59 ASN N . 16777 1 370 . 1 1 60 60 PHE H H 1 8.25 0.02 . 1 . . . . 60 PHE H . 16777 1 371 . 1 1 60 60 PHE HA H 1 4.60 0.02 . 1 . . . . 60 PHE HA . 16777 1 372 . 1 1 60 60 PHE HB3 H 1 3.08 0.02 . 1 . . . . 60 PHE HB3 . 16777 1 373 . 1 1 60 60 PHE C C 13 175.5 0.3 . 1 . . . . 60 PHE C . 16777 1 374 . 1 1 60 60 PHE CA C 13 57.7 0.3 . 1 . . . . 60 PHE CA . 16777 1 375 . 1 1 60 60 PHE CB C 13 39.1 0.3 . 1 . . . . 60 PHE CB . 16777 1 376 . 1 1 60 60 PHE N N 15 121.0 0.3 . 1 . . . . 60 PHE N . 16777 1 377 . 1 1 61 61 LYS H H 1 8.33 0.02 . 1 . . . . 61 LYS H . 16777 1 378 . 1 1 61 61 LYS HA H 1 4.29 0.02 . 1 . . . . 61 LYS HA . 16777 1 379 . 1 1 61 61 LYS HB3 H 1 1.73 0.02 . 1 . . . . 61 LYS HB3 . 16777 1 380 . 1 1 61 61 LYS HG2 H 1 1.37 0.02 . 1 . . . . 61 LYS HG2 . 16777 1 381 . 1 1 61 61 LYS C C 13 174.8 0.3 . 1 . . . . 61 LYS C . 16777 1 382 . 1 1 61 61 LYS CA C 13 56.1 0.3 . 1 . . . . 61 LYS CA . 16777 1 383 . 1 1 61 61 LYS CB C 13 32.9 0.3 . 1 . . . . 61 LYS CB . 16777 1 384 . 1 1 61 61 LYS N N 15 123.9 0.3 . 1 . . . . 61 LYS N . 16777 1 385 . 1 1 62 62 GLY H H 1 7.90 0.02 . 1 . . . . 62 GLY H . 16777 1 386 . 1 1 62 62 GLY HA2 H 1 3.92 0.02 . 1 . . . . 62 GLY HA2 . 16777 1 387 . 1 1 62 62 GLY C C 13 177.6 0.3 . 1 . . . . 62 GLY C . 16777 1 388 . 1 1 62 62 GLY CA C 13 45.0 0.3 . 1 . . . . 62 GLY CA . 16777 1 389 . 1 1 62 62 GLY N N 15 109.7 0.3 . 1 . . . . 62 GLY N . 16777 1 390 . 1 1 63 63 VAL H H 1 8.10 0.02 . 1 . . . . 63 VAL H . 16777 1 391 . 1 1 63 63 VAL HA H 1 4.14 0.02 . 1 . . . . 63 VAL HA . 16777 1 392 . 1 1 63 63 VAL HB H 1 2.08 0.02 . 1 . . . . 63 VAL HB . 16777 1 393 . 1 1 63 63 VAL HG21 H 1 0.95 0.02 . 1 . . . . 63 VAL HG2 . 16777 1 394 . 1 1 63 63 VAL HG22 H 1 0.95 0.02 . 1 . . . . 63 VAL HG2 . 16777 1 395 . 1 1 63 63 VAL HG23 H 1 0.95 0.02 . 1 . . . . 63 VAL HG2 . 16777 1 396 . 1 1 63 63 VAL C C 13 175.2 0.3 . 1 . . . . 63 VAL C . 16777 1 397 . 1 1 63 63 VAL CA C 13 62.0 0.3 . 1 . . . . 63 VAL CA . 16777 1 398 . 1 1 63 63 VAL CB C 13 32.7 0.3 . 1 . . . . 63 VAL CB . 16777 1 399 . 1 1 63 63 VAL N N 15 119.4 0.3 . 1 . . . . 63 VAL N . 16777 1 400 . 1 1 64 64 ARG H H 1 8.48 0.02 . 1 . . . . 64 ARG H . 16777 1 401 . 1 1 64 64 ARG HA H 1 4.31 0.02 . 1 . . . . 64 ARG HA . 16777 1 402 . 1 1 64 64 ARG HB3 H 1 1.67 0.02 . 1 . . . . 64 ARG HB3 . 16777 1 403 . 1 1 64 64 ARG C C 13 175.6 0.3 . 1 . . . . 64 ARG C . 16777 1 404 . 1 1 64 64 ARG CA C 13 55.8 0.3 . 1 . . . . 64 ARG CA . 16777 1 405 . 1 1 64 64 ARG CB C 13 30.8 0.3 . 1 . . . . 64 ARG CB . 16777 1 406 . 1 1 64 64 ARG N N 15 124.8 0.3 . 1 . . . . 64 ARG N . 16777 1 407 . 1 1 65 65 ASP H H 1 8.35 0.02 . 1 . . . . 65 ASP H . 16777 1 408 . 1 1 65 65 ASP HA H 1 4.58 0.02 . 1 . . . . 65 ASP HA . 16777 1 409 . 1 1 65 65 ASP HB2 H 1 2.57 0.02 . 1 . . . . 65 ASP HB2 . 16777 1 410 . 1 1 65 65 ASP C C 13 175.6 0.3 . 1 . . . . 65 ASP C . 16777 1 411 . 1 1 65 65 ASP CA C 13 54.0 0.3 . 1 . . . . 65 ASP CA . 16777 1 412 . 1 1 65 65 ASP CB C 13 41.3 0.3 . 1 . . . . 65 ASP CB . 16777 1 413 . 1 1 65 65 ASP N N 15 122.0 0.3 . 1 . . . . 65 ASP N . 16777 1 414 . 1 1 66 66 PHE H H 1 8.21 0.02 . 1 . . . . 66 PHE H . 16777 1 415 . 1 1 66 66 PHE HA H 1 4.54 0.02 . 1 . . . . 66 PHE HA . 16777 1 416 . 1 1 66 66 PHE HB3 H 1 2.97 0.02 . 1 . . . . 66 PHE HB3 . 16777 1 417 . 1 1 66 66 PHE C C 13 176.1 0.3 . 1 . . . . 66 PHE C . 16777 1 418 . 1 1 66 66 PHE CA C 13 57.7 0.3 . 1 . . . . 66 PHE CA . 16777 1 419 . 1 1 66 66 PHE CB C 13 39.5 0.3 . 1 . . . . 66 PHE CB . 16777 1 420 . 1 1 66 66 PHE N N 15 120.6 0.3 . 1 . . . . 66 PHE N . 16777 1 421 . 1 1 67 67 TYR H H 1 8.29 0.02 . 1 . . . . 67 TYR H . 16777 1 422 . 1 1 67 67 TYR HA H 1 4.59 0.02 . 1 . . . . 67 TYR HA . 16777 1 423 . 1 1 67 67 TYR HB3 H 1 2.99 0.02 . 1 . . . . 67 TYR HB3 . 16777 1 424 . 1 1 67 67 TYR C C 13 175.6 0.3 . 1 . . . . 67 TYR C . 16777 1 425 . 1 1 67 67 TYR CA C 13 57.7 0.3 . 1 . . . . 67 TYR CA . 16777 1 426 . 1 1 67 67 TYR CB C 13 39.0 0.3 . 1 . . . . 67 TYR CB . 16777 1 427 . 1 1 67 67 TYR N N 15 121.6 0.3 . 1 . . . . 67 TYR N . 16777 1 428 . 1 1 68 68 THR H H 1 8.11 0.02 . 1 . . . . 68 THR H . 16777 1 429 . 1 1 68 68 THR HA H 1 4.37 0.02 . 1 . . . . 68 THR HA . 16777 1 430 . 1 1 68 68 THR HB H 1 4.25 0.02 . 1 . . . . 68 THR HB . 16777 1 431 . 1 1 68 68 THR HG21 H 1 1.21 0.02 . 1 . . . . 68 THR HG1 . 16777 1 432 . 1 1 68 68 THR HG22 H 1 1.21 0.02 . 1 . . . . 68 THR HG1 . 16777 1 433 . 1 1 68 68 THR HG23 H 1 1.21 0.02 . 1 . . . . 68 THR HG1 . 16777 1 434 . 1 1 68 68 THR C C 13 177.1 0.3 . 1 . . . . 68 THR C . 16777 1 435 . 1 1 68 68 THR CA C 13 61.2 0.3 . 1 . . . . 68 THR CA . 16777 1 436 . 1 1 68 68 THR CB C 13 69.9 0.3 . 1 . . . . 68 THR CB . 16777 1 437 . 1 1 68 68 THR N N 15 116.0 0.3 . 1 . . . . 68 THR N . 16777 1 438 . 1 1 69 69 SER H H 1 8.37 0.02 . 1 . . . . 69 SER H . 16777 1 439 . 1 1 69 69 SER HA H 1 4.47 0.02 . 1 . . . . 69 SER HA . 16777 1 440 . 1 1 69 69 SER HB2 H 1 3.90 0.02 . 1 . . . . 69 SER HB2 . 16777 1 441 . 1 1 69 69 SER C C 13 177.0 0.3 . 1 . . . . 69 SER C . 16777 1 442 . 1 1 69 69 SER CA C 13 58.1 0.3 . 1 . . . . 69 SER CA . 16777 1 443 . 1 1 69 69 SER CB C 13 63.9 0.3 . 1 . . . . 69 SER CB . 16777 1 444 . 1 1 69 69 SER N N 15 118.1 0.3 . 1 . . . . 69 SER N . 16777 1 445 . 1 1 70 70 ASP H H 1 8.45 0.02 . 1 . . . . 70 ASP H . 16777 1 446 . 1 1 70 70 ASP HA H 1 4.59 0.02 . 1 . . . . 70 ASP HA . 16777 1 447 . 1 1 70 70 ASP HB2 H 1 2.69 0.02 . 1 . . . . 70 ASP HB2 . 16777 1 448 . 1 1 70 70 ASP C C 13 175.3 0.3 . 1 . . . . 70 ASP C . 16777 1 449 . 1 1 70 70 ASP CA C 13 54.2 0.3 . 1 . . . . 70 ASP CA . 16777 1 450 . 1 1 70 70 ASP CB C 13 41.1 0.3 . 1 . . . . 70 ASP CB . 16777 1 451 . 1 1 70 70 ASP N N 15 122.9 0.3 . 1 . . . . 70 ASP N . 16777 1 452 . 1 1 71 71 ALA H H 1 8.21 0.02 . 1 . . . . 71 ALA H . 16777 1 453 . 1 1 71 71 ALA HA H 1 4.25 0.02 . 1 . . . . 71 ALA HA . 16777 1 454 . 1 1 71 71 ALA HB1 H 1 1.41 0.02 . 1 . . . . 71 ALA HB . 16777 1 455 . 1 1 71 71 ALA HB2 H 1 1.41 0.02 . 1 . . . . 71 ALA HB . 16777 1 456 . 1 1 71 71 ALA HB3 H 1 1.41 0.02 . 1 . . . . 71 ALA HB . 16777 1 457 . 1 1 71 71 ALA C C 13 173.7 0.3 . 1 . . . . 71 ALA C . 16777 1 458 . 1 1 71 71 ALA CA C 13 52.6 0.3 . 1 . . . . 71 ALA CA . 16777 1 459 . 1 1 71 71 ALA CB C 13 18.8 0.3 . 1 . . . . 71 ALA CB . 16777 1 460 . 1 1 71 71 ALA N N 15 124.4 0.3 . 1 . . . . 71 ALA N . 16777 1 461 . 1 1 72 72 ALA H H 1 8.26 0.02 . 1 . . . . 72 ALA H . 16777 1 462 . 1 1 72 72 ALA HA H 1 4.24 0.02 . 1 . . . . 72 ALA HA . 16777 1 463 . 1 1 72 72 ALA HB1 H 1 1.42 0.02 . 1 . . . . 72 ALA HB . 16777 1 464 . 1 1 72 72 ALA HB2 H 1 1.42 0.02 . 1 . . . . 72 ALA HB . 16777 1 465 . 1 1 72 72 ALA HB3 H 1 1.42 0.02 . 1 . . . . 72 ALA HB . 16777 1 466 . 1 1 72 72 ALA C C 13 173.4 0.3 . 1 . . . . 72 ALA C . 16777 1 467 . 1 1 72 72 ALA CA C 13 52.6 0.3 . 1 . . . . 72 ALA CA . 16777 1 468 . 1 1 72 72 ALA CB C 13 18.7 0.3 . 1 . . . . 72 ALA CB . 16777 1 469 . 1 1 72 72 ALA N N 15 123.2 0.3 . 1 . . . . 72 ALA N . 16777 1 470 . 1 1 73 73 GLU H H 1 8.34 0.02 . 1 . . . . 73 GLU H . 16777 1 471 . 1 1 73 73 GLU HA H 1 4.24 0.02 . 1 . . . . 73 GLU HA . 16777 1 472 . 1 1 73 73 GLU HB2 H 1 2.00 0.02 . 1 . . . . 73 GLU HB2 . 16777 1 473 . 1 1 73 73 GLU HG2 H 1 2.29 0.02 . 1 . . . . 73 GLU HG2 . 16777 1 474 . 1 1 73 73 GLU C C 13 174.8 0.3 . 1 . . . . 73 GLU C . 16777 1 475 . 1 1 73 73 GLU CA C 13 56.5 0.3 . 1 . . . . 73 GLU CA . 16777 1 476 . 1 1 73 73 GLU CB C 13 30.1 0.3 . 1 . . . . 73 GLU CB . 16777 1 477 . 1 1 73 73 GLU N N 15 119.9 0.3 . 1 . . . . 73 GLU N . 16777 1 478 . 1 1 74 74 LEU H H 1 8.21 0.02 . 1 . . . . 74 LEU H . 16777 1 479 . 1 1 74 74 LEU HA H 1 4.37 0.02 . 1 . . . . 74 LEU HA . 16777 1 480 . 1 1 74 74 LEU HB2 H 1 1.65 0.02 . 1 . . . . 74 LEU HB2 . 16777 1 481 . 1 1 74 74 LEU C C 13 173.9 0.3 . 1 . . . . 74 LEU C . 16777 1 482 . 1 1 74 74 LEU CA C 13 55.0 0.3 . 1 . . . . 74 LEU CA . 16777 1 483 . 1 1 74 74 LEU CB C 13 42.2 0.3 . 1 . . . . 74 LEU CB . 16777 1 484 . 1 1 74 74 LEU N N 15 123.0 0.3 . 1 . . . . 74 LEU N . 16777 1 485 . 1 1 75 75 SER H H 1 8.37 0.02 . 1 . . . . 75 SER H . 16777 1 486 . 1 1 75 75 SER HA H 1 4.45 0.02 . 1 . . . . 75 SER HA . 16777 1 487 . 1 1 75 75 SER HB2 H 1 3.90 0.02 . 1 . . . . 75 SER HB2 . 16777 1 488 . 1 1 75 75 SER C C 13 176.6 0.3 . 1 . . . . 75 SER C . 16777 1 489 . 1 1 75 75 SER CA C 13 58.2 0.3 . 1 . . . . 75 SER CA . 16777 1 490 . 1 1 75 75 SER CB C 13 63.5 0.3 . 1 . . . . 75 SER CB . 16777 1 491 . 1 1 75 75 SER N N 15 116.9 0.3 . 1 . . . . 75 SER N . 16777 1 492 . 1 1 76 76 ARG H H 1 8.47 0.02 . 1 . . . . 76 ARG H . 16777 1 493 . 1 1 76 76 ARG HA H 1 4.37 0.02 . 1 . . . . 76 ARG HA . 16777 1 494 . 1 1 76 76 ARG HB2 H 1 1.88 0.02 . 2 . . . . 76 ARG HB2 . 16777 1 495 . 1 1 76 76 ARG HB3 H 1 1.67 0.02 . 2 . . . . 76 ARG HB3 . 16777 1 496 . 1 1 76 76 ARG C C 13 175.3 0.3 . 1 . . . . 76 ARG C . 16777 1 497 . 1 1 76 76 ARG CA C 13 56.1 0.3 . 1 . . . . 76 ARG CA . 16777 1 498 . 1 1 76 76 ARG CB C 13 30.8 0.3 . 1 . . . . 76 ARG CB . 16777 1 499 . 1 1 76 76 ARG N N 15 123.5 0.3 . 1 . . . . 76 ARG N . 16777 1 500 . 1 1 77 77 ASP H H 1 8.40 0.02 . 1 . . . . 77 ASP H . 16777 1 501 . 1 1 77 77 ASP HA H 1 4.66 0.02 . 1 . . . . 77 ASP HA . 16777 1 502 . 1 1 77 77 ASP HB2 H 1 2.68 0.02 . 1 . . . . 77 ASP HB2 . 16777 1 503 . 1 1 77 77 ASP C C 13 175.2 0.3 . 1 . . . . 77 ASP C . 16777 1 504 . 1 1 77 77 ASP CA C 13 54.3 0.3 . 1 . . . . 77 ASP CA . 16777 1 505 . 1 1 77 77 ASP CB C 13 41.1 0.3 . 1 . . . . 77 ASP CB . 16777 1 506 . 1 1 77 77 ASP N N 15 121.1 0.3 . 1 . . . . 77 ASP N . 16777 1 507 . 1 1 78 78 ASN H H 1 8.41 0.02 . 1 . . . . 78 ASN H . 16777 1 508 . 1 1 78 78 ASN HA H 1 4.68 0.02 . 1 . . . . 78 ASN HA . 16777 1 509 . 1 1 78 78 ASN HB2 H 1 2.81 0.02 . 1 . . . . 78 ASN HB2 . 16777 1 510 . 1 1 78 78 ASN C C 13 176.3 0.3 . 1 . . . . 78 ASN C . 16777 1 511 . 1 1 78 78 ASN CA C 13 53.2 0.3 . 1 . . . . 78 ASN CA . 16777 1 512 . 1 1 78 78 ASN CB C 13 38.9 0.3 . 1 . . . . 78 ASN CB . 16777 1 513 . 1 1 78 78 ASN N N 15 119.3 0.3 . 1 . . . . 78 ASN N . 16777 1 514 . 1 1 79 79 ASP H H 1 8.37 0.02 . 1 . . . . 79 ASP H . 16777 1 515 . 1 1 79 79 ASP HA H 1 4.63 0.02 . 1 . . . . 79 ASP HA . 16777 1 516 . 1 1 79 79 ASP HB2 H 1 2.73 0.02 . 1 . . . . 79 ASP HB2 . 16777 1 517 . 1 1 79 79 ASP C C 13 175.0 0.3 . 1 . . . . 79 ASP C . 16777 1 518 . 1 1 79 79 ASP CA C 13 54.3 0.3 . 1 . . . . 79 ASP CA . 16777 1 519 . 1 1 79 79 ASP CB C 13 41.1 0.3 . 1 . . . . 79 ASP CB . 16777 1 520 . 1 1 79 79 ASP N N 15 121.0 0.3 . 1 . . . . 79 ASP N . 16777 1 521 . 1 1 80 80 ALA H H 1 8.30 0.02 . 1 . . . . 80 ALA H . 16777 1 522 . 1 1 80 80 ALA HA H 1 4.31 0.02 . 1 . . . . 80 ALA HA . 16777 1 523 . 1 1 80 80 ALA HB1 H 1 1.45 0.02 . 1 . . . . 80 ALA HB . 16777 1 524 . 1 1 80 80 ALA HB2 H 1 1.45 0.02 . 1 . . . . 80 ALA HB . 16777 1 525 . 1 1 80 80 ALA HB3 H 1 1.45 0.02 . 1 . . . . 80 ALA HB . 16777 1 526 . 1 1 80 80 ALA C C 13 173.4 0.3 . 1 . . . . 80 ALA C . 16777 1 527 . 1 1 80 80 ALA CA C 13 52.8 0.3 . 1 . . . . 80 ALA CA . 16777 1 528 . 1 1 80 80 ALA CB C 13 19.0 0.3 . 1 . . . . 80 ALA CB . 16777 1 529 . 1 1 80 80 ALA N N 15 124.8 0.3 . 1 . . . . 80 ALA N . 16777 1 530 . 1 1 81 81 SER H H 1 8.33 0.02 . 1 . . . . 81 SER H . 16777 1 531 . 1 1 81 81 SER HA H 1 4.44 0.02 . 1 . . . . 81 SER HA . 16777 1 532 . 1 1 81 81 SER HB2 H 1 3.93 0.02 . 1 . . . . 81 SER HB2 . 16777 1 533 . 1 1 81 81 SER C C 13 176.5 0.3 . 1 . . . . 81 SER C . 16777 1 534 . 1 1 81 81 SER CA C 13 58.7 0.3 . 1 . . . . 81 SER CA . 16777 1 535 . 1 1 81 81 SER CB C 13 63.4 0.3 . 1 . . . . 81 SER CB . 16777 1 536 . 1 1 81 81 SER N N 15 114.5 0.3 . 1 . . . . 81 SER N . 16777 1 537 . 1 1 82 82 SER H H 1 8.24 0.02 . 1 . . . . 82 SER H . 16777 1 538 . 1 1 82 82 SER HA H 1 4.57 0.02 . 1 . . . . 82 SER HA . 16777 1 539 . 1 1 82 82 SER HB2 H 1 3.90 0.02 . 1 . . . . 82 SER HB2 . 16777 1 540 . 1 1 82 82 SER C C 13 177.0 0.3 . 1 . . . . 82 SER C . 16777 1 541 . 1 1 82 82 SER CA C 13 58.4 0.3 . 1 . . . . 82 SER CA . 16777 1 542 . 1 1 82 82 SER CB C 13 63.4 0.3 . 1 . . . . 82 SER CB . 16777 1 543 . 1 1 82 82 SER N N 15 117.8 0.3 . 1 . . . . 82 SER N . 16777 1 544 . 1 1 83 83 VAL H H 1 8.05 0.02 . 1 . . . . 83 VAL H . 16777 1 545 . 1 1 83 83 VAL HA H 1 4.12 0.02 . 1 . . . . 83 VAL HA . 16777 1 546 . 1 1 83 83 VAL HB H 1 2.07 0.02 . 1 . . . . 83 VAL HB . 16777 1 547 . 1 1 83 83 VAL HG21 H 1 0.95 0.02 . 1 . . . . 83 VAL HG2 . 16777 1 548 . 1 1 83 83 VAL HG22 H 1 0.95 0.02 . 1 . . . . 83 VAL HG2 . 16777 1 549 . 1 1 83 83 VAL HG23 H 1 0.95 0.02 . 1 . . . . 83 VAL HG2 . 16777 1 550 . 1 1 83 83 VAL C C 13 175.4 0.3 . 1 . . . . 83 VAL C . 16777 1 551 . 1 1 83 83 VAL CA C 13 62.2 0.3 . 1 . . . . 83 VAL CA . 16777 1 552 . 1 1 83 83 VAL CB C 13 32.6 0.3 . 1 . . . . 83 VAL CB . 16777 1 553 . 1 1 83 83 VAL N N 15 121.7 0.3 . 1 . . . . 83 VAL N . 16777 1 554 . 1 1 84 84 ARG H H 1 8.45 0.02 . 1 . . . . 84 ARG H . 16777 1 555 . 1 1 84 84 ARG HA H 1 4.42 0.02 . 1 . . . . 84 ARG HA . 16777 1 556 . 1 1 84 84 ARG HB2 H 1 1.77 0.02 . 2 . . . . 84 ARG HB2 . 16777 1 557 . 1 1 84 84 ARG HB3 H 1 1.62 0.02 . 2 . . . . 84 ARG HB3 . 16777 1 558 . 1 1 84 84 ARG C C 13 175.2 0.3 . 1 . . . . 84 ARG C . 16777 1 559 . 1 1 84 84 ARG CA C 13 55.8 0.3 . 1 . . . . 84 ARG CA . 16777 1 560 . 1 1 84 84 ARG CB C 13 30.7 0.3 . 1 . . . . 84 ARG CB . 16777 1 561 . 1 1 84 84 ARG N N 15 125.7 0.3 . 1 . . . . 84 ARG N . 16777 1 562 . 1 1 85 85 VAL H H 1 8.32 0.02 . 1 . . . . 85 VAL H . 16777 1 563 . 1 1 85 85 VAL HA H 1 4.17 0.02 . 1 . . . . 85 VAL HA . 16777 1 564 . 1 1 85 85 VAL HB H 1 2.09 0.02 . 1 . . . . 85 VAL HB . 16777 1 565 . 1 1 85 85 VAL HG21 H 1 0.96 0.02 . 1 . . . . 85 VAL HG2 . 16777 1 566 . 1 1 85 85 VAL HG22 H 1 0.96 0.02 . 1 . . . . 85 VAL HG2 . 16777 1 567 . 1 1 85 85 VAL HG23 H 1 0.96 0.02 . 1 . . . . 85 VAL HG2 . 16777 1 568 . 1 1 85 85 VAL C C 13 175.6 0.3 . 1 . . . . 85 VAL C . 16777 1 569 . 1 1 85 85 VAL CA C 13 61.8 0.3 . 1 . . . . 85 VAL CA . 16777 1 570 . 1 1 85 85 VAL CB C 13 32.9 0.3 . 1 . . . . 85 VAL CB . 16777 1 571 . 1 1 85 85 VAL N N 15 122.3 0.3 . 1 . . . . 85 VAL N . 16777 1 572 . 1 1 86 86 SER H H 1 8.51 0.02 . 1 . . . . 86 SER H . 16777 1 573 . 1 1 86 86 SER HA H 1 4.66 0.02 . 1 . . . . 86 SER HA . 16777 1 574 . 1 1 86 86 SER HB2 H 1 3.87 0.02 . 1 . . . . 86 SER HB2 . 16777 1 575 . 1 1 86 86 SER C C 13 176.9 0.3 . 1 . . . . 86 SER C . 16777 1 576 . 1 1 86 86 SER CA C 13 57.9 0.3 . 1 . . . . 86 SER CA . 16777 1 577 . 1 1 86 86 SER CB C 13 63.8 0.3 . 1 . . . . 86 SER CB . 16777 1 578 . 1 1 86 86 SER N N 15 120.3 0.3 . 1 . . . . 86 SER N . 16777 1 579 . 1 1 88 88 MET H H 1 8.51 0.02 . 1 . . . . 88 MET H . 16777 1 580 . 1 1 88 88 MET HA H 1 4.45 0.02 . 1 . . . . 88 MET HA . 16777 1 581 . 1 1 88 88 MET HB2 H 1 2.04 0.02 . 1 . . . . 88 MET HB2 . 16777 1 582 . 1 1 88 88 MET HG2 H 1 2.57 0.02 . 1 . . . . 88 MET HG2 . 16777 1 583 . 1 1 88 88 MET C C 13 175.2 0.3 . 1 . . . . 88 MET C . 16777 1 584 . 1 1 88 88 MET CA C 13 55.4 0.3 . 1 . . . . 88 MET CA . 16777 1 585 . 1 1 88 88 MET CB C 13 32.9 0.3 . 1 . . . . 88 MET CB . 16777 1 586 . 1 1 88 88 MET N N 15 122.2 0.3 . 1 . . . . 88 MET N . 16777 1 587 . 1 1 89 89 GLU H H 1 8.61 0.02 . 1 . . . . 89 GLU H . 16777 1 588 . 1 1 89 89 GLU HA H 1 4.43 0.02 . 1 . . . . 89 GLU HA . 16777 1 589 . 1 1 89 89 GLU HB3 H 1 1.98 0.02 . 1 . . . . 89 GLU HB3 . 16777 1 590 . 1 1 89 89 GLU HG2 H 1 2.28 0.02 . 1 . . . . 89 GLU HG2 . 16777 1 591 . 1 1 89 89 GLU C C 13 175.0 0.3 . 1 . . . . 89 GLU C . 16777 1 592 . 1 1 89 89 GLU CA C 13 56.3 0.3 . 1 . . . . 89 GLU CA . 16777 1 593 . 1 1 89 89 GLU CB C 13 30.3 0.3 . 1 . . . . 89 GLU CB . 16777 1 594 . 1 1 89 89 GLU N N 15 122.9 0.3 . 1 . . . . 89 GLU N . 16777 1 595 . 1 1 90 90 THR H H 1 8.32 0.02 . 1 . . . . 90 THR H . 16777 1 596 . 1 1 90 90 THR HA H 1 4.49 0.02 . 1 . . . . 90 THR HA . 16777 1 597 . 1 1 90 90 THR HB H 1 4.40 0.02 . 1 . . . . 90 THR HB . 16777 1 598 . 1 1 90 90 THR HG21 H 1 1.24 0.02 . 1 . . . . 90 THR HG1 . 16777 1 599 . 1 1 90 90 THR HG22 H 1 1.24 0.02 . 1 . . . . 90 THR HG1 . 16777 1 600 . 1 1 90 90 THR HG23 H 1 1.24 0.02 . 1 . . . . 90 THR HG1 . 16777 1 601 . 1 1 90 90 THR C C 13 176.7 0.3 . 1 . . . . 90 THR C . 16777 1 602 . 1 1 90 90 THR CA C 13 61.3 0.3 . 1 . . . . 90 THR CA . 16777 1 603 . 1 1 90 90 THR CB C 13 69.8 0.3 . 1 . . . . 90 THR CB . 16777 1 604 . 1 1 90 90 THR N N 15 115.1 0.3 . 1 . . . . 90 THR N . 16777 1 605 . 1 1 91 91 THR H H 1 8.29 0.02 . 1 . . . . 91 THR H . 16777 1 606 . 1 1 91 91 THR HA H 1 4.41 0.02 . 1 . . . . 91 THR HA . 16777 1 607 . 1 1 91 91 THR HB H 1 4.31 0.02 . 1 . . . . 91 THR HB . 16777 1 608 . 1 1 91 91 THR C C 13 177.7 0.3 . 1 . . . . 91 THR C . 16777 1 609 . 1 1 91 91 THR CA C 13 61.4 0.3 . 1 . . . . 91 THR CA . 16777 1 610 . 1 1 91 91 THR CB C 13 69.9 0.3 . 1 . . . . 91 THR CB . 16777 1 611 . 1 1 91 91 THR N N 15 115.9 0.3 . 1 . . . . 91 THR N . 16777 1 612 . 1 1 92 92 ASN H H 1 8.18 0.02 . 1 . . . . 92 ASN H . 16777 1 613 . 1 1 92 92 ASN HA H 1 4.50 0.02 . 1 . . . . 92 ASN HA . 16777 1 614 . 1 1 92 92 ASN HB2 H 1 2.76 0.02 . 1 . . . . 92 ASN HB2 . 16777 1 615 . 1 1 92 92 ASN C C 13 171.8 0.3 . 1 . . . . 92 ASN C . 16777 1 616 . 1 1 92 92 ASN CA C 13 54.7 0.3 . 1 . . . . 92 ASN CA . 16777 1 617 . 1 1 92 92 ASN CB C 13 40.1 0.3 . 1 . . . . 92 ASN CB . 16777 1 618 . 1 1 92 92 ASN N N 15 126.5 0.3 . 1 . . . . 92 ASN N . 16777 1 stop_ save_