data_17203 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17203 _Entry.Title ; NMR structure of Acyl carrier protein from Brucella melitensis. Seattle Structure Genomics Center for Infectious Disease (SSGCID) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-23 _Entry.Accession_date 2010-09-23 _Entry.Last_release_date 2010-11-01 _Entry.Original_release_date 2010-11-01 _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, 10 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Ravi pratap' Barnwal . . . 17203 2 Gabriele Varani . . . 17203 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 . 'PSI, Protein Structure Initiative' 'Seattle Structural Genomics Center for Infectious Disease (SSGCID)' . 17203 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Acyl carrier protein' . 17203 'Brucella melitensis' . 17203 'nmr structure' . 17203 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17203 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 299 17203 '15N chemical shifts' 74 17203 '1H chemical shifts' 448 17203 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 . . 2010-11-01 2010-09-23 original author . 17203 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L3V 'BMRB Entry Tracking System' 17203 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17203 _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 assignment of acyl carrier protein from Brucella melitensis.' _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 'Ravi Pratap' Barnwal . . . 17203 1 2 Gabriele Varani . . . 17203 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17203 _Assembly.ID 1 _Assembly.Name 'Acyl carrier protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Acyl carrier protein' 1 $ACP A . yes native no no . . . 17203 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ACP _Entity.Sf_category entity _Entity.Sf_framecode ACP _Entity.Entry_ID 17203 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SMSDTAERVKKIVVEHLGVD ADKVTEGASFIDDLGADSLD TVELVMAFEEEFGVEIPDDA AETILTVGDAVKFIDKASA ; _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 79 _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 8395.351 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2N57 . "Nmr Structure Of Acyl Carrier Protein From Brucella Melitensis" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 2 no EMBL CAJ10440 . "Acyl carrier protein (ACP):Phosphopantetheine attachment site:Phosphopantetheine-binding domain [Brucella abortus 2308]" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 3 no EMBL CDL75871 . "acpP [Brucella canis str. Oliveri]" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 4 no GB AAL52656 . "acyl carrier protein [Brucella melitensis bv. 1 str. 16M]" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 5 no GB AAN29402 . "acyl carrier protein [Brucella suis 1330]" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 6 no GB AAX73876 . "AcpP, acyl carrier protein [Brucella abortus bv. 1 str. 9-941]" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 7 no GB ABQ60146 . "acyl carrier protein [Brucella ovis ATCC 25840]" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 8 no GB ABS13303 . "acyl carrier protein [Ochrobactrum anthropi ATCC 49188]" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 9 no REF WP_002963616 . "MULTISPECIES: acyl carrier protein [Brucellaceae]" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 10 no REF WP_008039152 . "acyl carrier protein [Bartonella tamiae]" . . . . . 98.73 78 98.72 100.00 2.44e-43 . . . . 17203 1 11 no REF WP_018427111 . "MULTISPECIES: acyl carrier protein [Phyllobacteriaceae]" . . . . . 98.73 78 97.44 98.72 9.10e-43 . . . . 17203 1 12 no REF WP_024848545 . "acyl carrier protein [Aminobacter sp. J41]" . . . . . 98.73 78 98.72 100.00 3.17e-43 . . . . 17203 1 13 no REF WP_035033204 . "MULTISPECIES: acyl carrier protein [Proteobacteria]" . . . . . 98.73 78 97.44 98.72 1.05e-42 . . . . 17203 1 14 no SP A5VP30 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 15 no SP A9M8Y2 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 16 no SP B0CKE3 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 17 no SP B2S9V7 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 1 18 no SP C0RHG7 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 98.73 78 100.00 100.00 7.62e-44 . . . . 17203 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 . SER . 17203 1 2 . MET . 17203 1 3 . SER . 17203 1 4 . ASP . 17203 1 5 . THR . 17203 1 6 . ALA . 17203 1 7 . GLU . 17203 1 8 . ARG . 17203 1 9 . VAL . 17203 1 10 . LYS . 17203 1 11 . LYS . 17203 1 12 . ILE . 17203 1 13 . VAL . 17203 1 14 . VAL . 17203 1 15 . GLU . 17203 1 16 . HIS . 17203 1 17 . LEU . 17203 1 18 . GLY . 17203 1 19 . VAL . 17203 1 20 . ASP . 17203 1 21 . ALA . 17203 1 22 . ASP . 17203 1 23 . LYS . 17203 1 24 . VAL . 17203 1 25 . THR . 17203 1 26 . GLU . 17203 1 27 . GLY . 17203 1 28 . ALA . 17203 1 29 . SER . 17203 1 30 . PHE . 17203 1 31 . ILE . 17203 1 32 . ASP . 17203 1 33 . ASP . 17203 1 34 . LEU . 17203 1 35 . GLY . 17203 1 36 . ALA . 17203 1 37 . ASP . 17203 1 38 . SER . 17203 1 39 . LEU . 17203 1 40 . ASP . 17203 1 41 . THR . 17203 1 42 . VAL . 17203 1 43 . GLU . 17203 1 44 . LEU . 17203 1 45 . VAL . 17203 1 46 . MET . 17203 1 47 . ALA . 17203 1 48 . PHE . 17203 1 49 . GLU . 17203 1 50 . GLU . 17203 1 51 . GLU . 17203 1 52 . PHE . 17203 1 53 . GLY . 17203 1 54 . VAL . 17203 1 55 . GLU . 17203 1 56 . ILE . 17203 1 57 . PRO . 17203 1 58 . ASP . 17203 1 59 . ASP . 17203 1 60 . ALA . 17203 1 61 . ALA . 17203 1 62 . GLU . 17203 1 63 . THR . 17203 1 64 . ILE . 17203 1 65 . LEU . 17203 1 66 . THR . 17203 1 67 . VAL . 17203 1 68 . GLY . 17203 1 69 . ASP . 17203 1 70 . ALA . 17203 1 71 . VAL . 17203 1 72 . LYS . 17203 1 73 . PHE . 17203 1 74 . ILE . 17203 1 75 . ASP . 17203 1 76 . LYS . 17203 1 77 . ALA . 17203 1 78 . SER . 17203 1 79 . ALA . 17203 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 . SER 1 1 17203 1 . MET 2 2 17203 1 . SER 3 3 17203 1 . ASP 4 4 17203 1 . THR 5 5 17203 1 . ALA 6 6 17203 1 . GLU 7 7 17203 1 . ARG 8 8 17203 1 . VAL 9 9 17203 1 . LYS 10 10 17203 1 . LYS 11 11 17203 1 . ILE 12 12 17203 1 . VAL 13 13 17203 1 . VAL 14 14 17203 1 . GLU 15 15 17203 1 . HIS 16 16 17203 1 . LEU 17 17 17203 1 . GLY 18 18 17203 1 . VAL 19 19 17203 1 . ASP 20 20 17203 1 . ALA 21 21 17203 1 . ASP 22 22 17203 1 . LYS 23 23 17203 1 . VAL 24 24 17203 1 . THR 25 25 17203 1 . GLU 26 26 17203 1 . GLY 27 27 17203 1 . ALA 28 28 17203 1 . SER 29 29 17203 1 . PHE 30 30 17203 1 . ILE 31 31 17203 1 . ASP 32 32 17203 1 . ASP 33 33 17203 1 . LEU 34 34 17203 1 . GLY 35 35 17203 1 . ALA 36 36 17203 1 . ASP 37 37 17203 1 . SER 38 38 17203 1 . LEU 39 39 17203 1 . ASP 40 40 17203 1 . THR 41 41 17203 1 . VAL 42 42 17203 1 . GLU 43 43 17203 1 . LEU 44 44 17203 1 . VAL 45 45 17203 1 . MET 46 46 17203 1 . ALA 47 47 17203 1 . PHE 48 48 17203 1 . GLU 49 49 17203 1 . GLU 50 50 17203 1 . GLU 51 51 17203 1 . PHE 52 52 17203 1 . GLY 53 53 17203 1 . VAL 54 54 17203 1 . GLU 55 55 17203 1 . ILE 56 56 17203 1 . PRO 57 57 17203 1 . ASP 58 58 17203 1 . ASP 59 59 17203 1 . ALA 60 60 17203 1 . ALA 61 61 17203 1 . GLU 62 62 17203 1 . THR 63 63 17203 1 . ILE 64 64 17203 1 . LEU 65 65 17203 1 . THR 66 66 17203 1 . VAL 67 67 17203 1 . GLY 68 68 17203 1 . ASP 69 69 17203 1 . ALA 70 70 17203 1 . VAL 71 71 17203 1 . LYS 72 72 17203 1 . PHE 73 73 17203 1 . ILE 74 74 17203 1 . ASP 75 75 17203 1 . LYS 76 76 17203 1 . ALA 77 77 17203 1 . SER 78 78 17203 1 . ALA 79 79 17203 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 17203 _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 $ACP . 29459 organism . 'Brucella melitensis' 'Brucella melitensis' . . Bacteria . Brucella melitensis . . . . . . . . . . . . . . . . . . . . . 17203 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 17203 _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 $ACP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-28 . . . . . . 17203 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17203 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'acyl carrir protein' '[U-98% 15N]' . . 1 $ACP . . 1.2-1.4 . . mM . . . . 17203 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 17203 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 17203 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17203 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'acyl carrir protein' '[U-95% 13C; U-95% 15N]' . . 1 $ACP . . 1.2 . . mM . . . . 17203 2 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 17203 2 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 17203 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17203 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'acyl carrir protein' 'natural abundance' . . 1 $ACP . . 1.5 . . mM . . . . 17203 3 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 17203 3 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 17203 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 17203 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 17203 1 pressure 1 . atm 17203 1 temperature 298 . K 17203 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17203 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17203 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17203 1 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 17203 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17203 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17203 _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 . 600 . . . 17203 1 2 spectrometer_2 Bruker Avance . 500 . . . 17203 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 17203 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17203 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17203 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17203 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17203 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17203 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17203 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17203 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17203 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17203 1 10 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17203 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 17203 _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 . . . . . . . . . 17203 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17203 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17203 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 17203 _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' . . . 17203 1 2 '2D 1H-13C HSQC' . . . 17203 1 4 '3D CBCA(CO)NH' . . . 17203 1 5 '3D HNCO' . . . 17203 1 6 '3D HNCACB' . . . 17203 1 8 '3D 1H-15N TOCSY' . . . 17203 1 9 '3D 1H-13C NOESY' . . . 17203 1 10 '3D HCCH-COSY' . . . 17203 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 2 2 MET C C 13 172.090 0.050 . 1 . . . . 2 M C . 17203 1 2 . 1 1 2 2 MET CA C 13 56.460 0.050 . 1 . . . . 2 M CA . 17203 1 3 . 1 1 2 2 MET CB C 13 33.330 0.050 . 1 . . . . 2 M CB . 17203 1 4 . 1 1 3 3 SER H H 1 8.480 0.005 . 1 . . . . 3 S H . 17203 1 5 . 1 1 3 3 SER HA H 1 4.480 0.050 . 1 . . . . 3 S HA . 17203 1 6 . 1 1 3 3 SER HB2 H 1 4.040 0.050 . 2 . . . . 3 S HB2 . 17203 1 7 . 1 1 3 3 SER HB3 H 1 3.900 0.050 . 2 . . . . 3 S HB3 . 17203 1 8 . 1 1 3 3 SER C C 13 169.800 0.050 . 1 . . . . 3 S C . 17203 1 9 . 1 1 3 3 SER CA C 13 59.010 0.050 . 1 . . . . 3 S CA . 17203 1 10 . 1 1 3 3 SER CB C 13 63.640 0.050 . 1 . . . . 3 S CB . 17203 1 11 . 1 1 3 3 SER N N 15 115.546 0.114 . 1 . . . . 3 S N . 17203 1 12 . 1 1 4 4 ASP H H 1 8.390 0.001 . 1 . . . . 4 D H . 17203 1 13 . 1 1 4 4 ASP HA H 1 4.720 0.050 . 1 . . . . 4 D HA . 17203 1 14 . 1 1 4 4 ASP HB2 H 1 2.940 0.050 . 2 . . . . 4 D HB2 . 17203 1 15 . 1 1 4 4 ASP HB3 H 1 2.740 0.050 . 2 . . . . 4 D HB3 . 17203 1 16 . 1 1 4 4 ASP C C 13 173.210 0.050 . 1 . . . . 4 D C . 17203 1 17 . 1 1 4 4 ASP CA C 13 55.520 0.050 . 1 . . . . 4 D CA . 17203 1 18 . 1 1 4 4 ASP CB C 13 41.360 0.050 . 1 . . . . 4 D CB . 17203 1 19 . 1 1 4 4 ASP N N 15 122.884 0.020 . 1 . . . . 4 D N . 17203 1 20 . 1 1 5 5 THR H H 1 8.210 0.001 . 1 . . . . 5 T H . 17203 1 21 . 1 1 5 5 THR HA H 1 3.861 0.050 . 1 . . . . 5 T HA . 17203 1 22 . 1 1 5 5 THR HB H 1 4.070 0.050 . 1 . . . . 5 T HB . 17203 1 23 . 1 1 5 5 THR HG21 H 1 1.460 0.050 . 1 . . . . 5 T QG2 . 17203 1 24 . 1 1 5 5 THR HG22 H 1 1.460 0.050 . 1 . . . . 5 T QG2 . 17203 1 25 . 1 1 5 5 THR HG23 H 1 1.460 0.050 . 1 . . . . 5 T QG2 . 17203 1 26 . 1 1 5 5 THR C C 13 171.840 0.050 . 1 . . . . 5 T C . 17203 1 27 . 1 1 5 5 THR CA C 13 66.870 0.050 . 1 . . . . 5 T CA . 17203 1 28 . 1 1 5 5 THR CB C 13 68.140 0.050 . 1 . . . . 5 T CB . 17203 1 29 . 1 1 5 5 THR CG2 C 13 23.450 0.050 . 1 . . . . 5 T CG2 . 17203 1 30 . 1 1 5 5 THR N N 15 116.830 0.045 . 1 . . . . 5 T N . 17203 1 31 . 1 1 6 6 ALA H H 1 8.700 0.001 . 1 . . . . 6 A H . 17203 1 32 . 1 1 6 6 ALA HA H 1 3.828 0.050 . 1 . . . . 6 A HA . 17203 1 33 . 1 1 6 6 ALA HB1 H 1 1.460 0.050 . 1 . . . . 6 A QB . 17203 1 34 . 1 1 6 6 ALA HB2 H 1 1.460 0.050 . 1 . . . . 6 A QB . 17203 1 35 . 1 1 6 6 ALA HB3 H 1 1.460 0.050 . 1 . . . . 6 A QB . 17203 1 36 . 1 1 6 6 ALA C C 13 175.390 0.050 . 1 . . . . 6 A C . 17203 1 37 . 1 1 6 6 ALA CA C 13 56.410 0.050 . 1 . . . . 6 A CA . 17203 1 38 . 1 1 6 6 ALA CB C 13 18.150 0.050 . 1 . . . . 6 A CB . 17203 1 39 . 1 1 6 6 ALA N N 15 122.370 0.024 . 1 . . . . 6 A N . 17203 1 40 . 1 1 7 7 GLU H H 1 8.247 0.001 . 1 . . . . 7 E H . 17203 1 41 . 1 1 7 7 GLU HA H 1 4.020 0.050 . 1 . . . . 7 E HA . 17203 1 42 . 1 1 7 7 GLU HB2 H 1 2.150 0.050 . 2 . . . . 7 E HB2 . 17203 1 43 . 1 1 7 7 GLU HB3 H 1 2.100 0.050 . 2 . . . . 7 E HB3 . 17203 1 44 . 1 1 7 7 GLU HG2 H 1 2.460 0.050 . 2 . . . . 7 E HG2 . 17203 1 45 . 1 1 7 7 GLU HG3 H 1 2.360 0.050 . 2 . . . . 7 E HG3 . 17203 1 46 . 1 1 7 7 GLU C C 13 175.320 0.050 . 1 . . . . 7 E C . 17203 1 47 . 1 1 7 7 GLU CA C 13 59.630 0.050 . 1 . . . . 7 E CA . 17203 1 48 . 1 1 7 7 GLU CB C 13 29.750 0.050 . 1 . . . . 7 E CB . 17203 1 49 . 1 1 7 7 GLU CG C 13 36.200 0.050 . 1 . . . . 7 E CG . 17203 1 50 . 1 1 7 7 GLU N N 15 118.391 0.030 . 1 . . . . 7 E N . 17203 1 51 . 1 1 8 8 ARG H H 1 8.025 0.003 . 1 . . . . 8 R H . 17203 1 52 . 1 1 8 8 ARG HA H 1 4.120 0.050 . 1 . . . . 8 R HA . 17203 1 53 . 1 1 8 8 ARG HB3 H 1 2.000 0.050 . 2 . . . . 8 R HB3 . 17203 1 54 . 1 1 8 8 ARG HD2 H 1 3.000 0.050 . 2 . . . . 8 R HD2 . 17203 1 55 . 1 1 8 8 ARG HD3 H 1 2.940 0.050 . 2 . . . . 8 R HD3 . 17203 1 56 . 1 1 8 8 ARG HG2 H 1 1.710 0.050 . 2 . . . . 8 R HG2 . 17203 1 57 . 1 1 8 8 ARG HG3 H 1 1.620 0.050 . 2 . . . . 8 R HG3 . 17203 1 58 . 1 1 8 8 ARG C C 13 175.300 0.050 . 1 . . . . 8 R C . 17203 1 59 . 1 1 8 8 ARG CA C 13 59.890 0.050 . 1 . . . . 8 R CA . 17203 1 60 . 1 1 8 8 ARG CB C 13 32.930 0.050 . 1 . . . . 8 R CB . 17203 1 61 . 1 1 8 8 ARG CD C 13 42.150 0.050 . 1 . . . . 8 R CD . 17203 1 62 . 1 1 8 8 ARG CG C 13 27.350 0.050 . 1 . . . . 8 R CG . 17203 1 63 . 1 1 8 8 ARG N N 15 120.037 0.060 . 1 . . . . 8 R N . 17203 1 64 . 1 1 9 9 VAL H H 1 8.885 0.006 . 1 . . . . 9 V H . 17203 1 65 . 1 1 9 9 VAL HA H 1 3.744 0.050 . 1 . . . . 9 V HA . 17203 1 66 . 1 1 9 9 VAL HB H 1 2.100 0.050 . 1 . . . . 9 V HB . 17203 1 67 . 1 1 9 9 VAL HG11 H 1 0.850 0.050 . 1 . . . . 9 V QG1 . 17203 1 68 . 1 1 9 9 VAL HG12 H 1 0.850 0.050 . 1 . . . . 9 V QG1 . 17203 1 69 . 1 1 9 9 VAL HG13 H 1 0.850 0.050 . 1 . . . . 9 V QG1 . 17203 1 70 . 1 1 9 9 VAL HG21 H 1 0.680 0.050 . 1 . . . . 9 V QG2 . 17203 1 71 . 1 1 9 9 VAL HG22 H 1 0.680 0.050 . 1 . . . . 9 V QG2 . 17203 1 72 . 1 1 9 9 VAL HG23 H 1 0.680 0.050 . 1 . . . . 9 V QG2 . 17203 1 73 . 1 1 9 9 VAL C C 13 173.350 0.050 . 1 . . . . 9 V C . 17203 1 74 . 1 1 9 9 VAL CA C 13 67.280 0.050 . 1 . . . . 9 V CA . 17203 1 75 . 1 1 9 9 VAL CB C 13 31.630 0.050 . 1 . . . . 9 V CB . 17203 1 76 . 1 1 9 9 VAL CG1 C 13 21.590 0.050 . 2 . . . . 9 V CG1 . 17203 1 77 . 1 1 9 9 VAL CG2 C 13 24.450 0.050 . 2 . . . . 9 V CG2 . 17203 1 78 . 1 1 9 9 VAL N N 15 120.130 0.034 . 1 . . . . 9 V N . 17203 1 79 . 1 1 10 10 LYS H H 1 8.398 0.001 . 1 . . . . 10 K H . 17203 1 80 . 1 1 10 10 LYS HA H 1 3.760 0.050 . 1 . . . . 10 K HA . 17203 1 81 . 1 1 10 10 LYS HB2 H 1 1.920 0.050 . 2 . . . . 10 K HB2 . 17203 1 82 . 1 1 10 10 LYS HB3 H 1 1.880 0.050 . 2 . . . . 10 K HB3 . 17203 1 83 . 1 1 10 10 LYS HD2 H 1 1.740 0.050 . 2 . . . . 10 K HD2 . 17203 1 84 . 1 1 10 10 LYS HD3 H 1 1.690 0.050 . 2 . . . . 10 K HD3 . 17203 1 85 . 1 1 10 10 LYS HE2 H 1 2.940 0.050 . 2 . . . . 10 K HE2 . 17203 1 86 . 1 1 10 10 LYS HG2 H 1 1.360 0.050 . 2 . . . . 10 K HG2 . 17203 1 87 . 1 1 10 10 LYS HG3 H 1 1.320 0.050 . 2 . . . . 10 K HG3 . 17203 1 88 . 1 1 10 10 LYS C C 13 173.130 0.050 . 1 . . . . 10 K C . 17203 1 89 . 1 1 10 10 LYS CA C 13 61.010 0.050 . 1 . . . . 10 K CA . 17203 1 90 . 1 1 10 10 LYS CB C 13 32.130 0.050 . 1 . . . . 10 K CB . 17203 1 91 . 1 1 10 10 LYS CD C 13 30.220 0.050 . 1 . . . . 10 K CD . 17203 1 92 . 1 1 10 10 LYS CE C 13 42.150 0.050 . 1 . . . . 10 K CE . 17203 1 93 . 1 1 10 10 LYS CG C 13 25.290 0.050 . 1 . . . . 10 K CG . 17203 1 94 . 1 1 10 10 LYS N N 15 119.040 0.030 . 1 . . . . 10 K N . 17203 1 95 . 1 1 11 11 LYS H H 1 7.710 0.002 . 1 . . . . 11 K H . 17203 1 96 . 1 1 11 11 LYS HA H 1 3.990 0.050 . 1 . . . . 11 K HA . 17203 1 97 . 1 1 11 11 LYS HB3 H 1 2.010 0.050 . 2 . . . . 11 K HB3 . 17203 1 98 . 1 1 11 11 LYS HD2 H 1 1.710 0.050 . 2 . . . . 11 K HD2 . 17203 1 99 . 1 1 11 11 LYS HE2 H 1 2.990 0.050 . 2 . . . . 11 K HE2 . 17203 1 100 . 1 1 11 11 LYS HG2 H 1 1.430 0.050 . 2 . . . . 11 K HG2 . 17203 1 101 . 1 1 11 11 LYS C C 13 174.580 0.050 . 1 . . . . 11 K C . 17203 1 102 . 1 1 11 11 LYS CA C 13 60.110 0.050 . 1 . . . . 11 K CA . 17203 1 103 . 1 1 11 11 LYS CB C 13 32.610 0.050 . 1 . . . . 11 K CB . 17203 1 104 . 1 1 11 11 LYS CD C 13 29.680 0.050 . 1 . . . . 11 K CD . 17203 1 105 . 1 1 11 11 LYS CE C 13 42.220 0.050 . 1 . . . . 11 K CE . 17203 1 106 . 1 1 11 11 LYS CG C 13 25.140 0.050 . 1 . . . . 11 K CG . 17203 1 107 . 1 1 11 11 LYS N N 15 117.180 0.053 . 1 . . . . 11 K N . 17203 1 108 . 1 1 12 12 ILE H H 1 7.468 0.001 . 1 . . . . 12 I H . 17203 1 109 . 1 1 12 12 ILE HA H 1 4.030 0.050 . 1 . . . . 12 I HA . 17203 1 110 . 1 1 12 12 ILE HB H 1 2.301 0.050 . 1 . . . . 12 I HB . 17203 1 111 . 1 1 12 12 ILE HD11 H 1 0.978 0.050 . 1 . . . . 12 I HD11 . 17203 1 112 . 1 1 12 12 ILE HD12 H 1 0.978 0.050 . 1 . . . . 12 I HD11 . 17203 1 113 . 1 1 12 12 ILE HD13 H 1 0.978 0.050 . 1 . . . . 12 I HD11 . 17203 1 114 . 1 1 12 12 ILE HG12 H 1 1.350 0.050 . 2 . . . . 12 I HG12 . 17203 1 115 . 1 1 12 12 ILE HG13 H 1 1.910 0.050 . 2 . . . . 12 I HG13 . 17203 1 116 . 1 1 12 12 ILE HG21 H 1 0.740 0.050 . 1 . . . . 12 I HG21 . 17203 1 117 . 1 1 12 12 ILE HG22 H 1 0.740 0.050 . 1 . . . . 12 I HG21 . 17203 1 118 . 1 1 12 12 ILE HG23 H 1 0.740 0.050 . 1 . . . . 12 I HG21 . 17203 1 119 . 1 1 12 12 ILE C C 13 174.250 0.050 . 1 . . . . 12 I C . 17203 1 120 . 1 1 12 12 ILE CA C 13 64.560 0.050 . 1 . . . . 12 I CA . 17203 1 121 . 1 1 12 12 ILE CB C 13 38.690 0.050 . 1 . . . . 12 I CB . 17203 1 122 . 1 1 12 12 ILE CD1 C 13 14.280 0.050 . 1 . . . . 12 I CD1 . 17203 1 123 . 1 1 12 12 ILE CG1 C 13 29.590 0.050 . 1 . . . . 12 I CG1 . 17203 1 124 . 1 1 12 12 ILE CG2 C 13 18.500 0.050 . 1 . . . . 12 I CG2 . 17203 1 125 . 1 1 12 12 ILE N N 15 119.267 0.071 . 1 . . . . 12 I N . 17203 1 126 . 1 1 13 13 VAL H H 1 8.520 0.001 . 1 . . . . 13 V H . 17203 1 127 . 1 1 13 13 VAL HA H 1 3.500 0.050 . 1 . . . . 13 V HA . 17203 1 128 . 1 1 13 13 VAL HB H 1 2.341 0.050 . 1 . . . . 13 V HB . 17203 1 129 . 1 1 13 13 VAL HG11 H 1 1.080 0.050 . 2 . . . . 13 V HG11 . 17203 1 130 . 1 1 13 13 VAL HG12 H 1 1.080 0.050 . 2 . . . . 13 V HG11 . 17203 1 131 . 1 1 13 13 VAL HG13 H 1 1.080 0.050 . 2 . . . . 13 V HG11 . 17203 1 132 . 1 1 13 13 VAL HG21 H 1 1.020 0.050 . 2 . . . . 13 V HG21 . 17203 1 133 . 1 1 13 13 VAL HG22 H 1 1.020 0.050 . 2 . . . . 13 V HG21 . 17203 1 134 . 1 1 13 13 VAL HG23 H 1 1.020 0.050 . 2 . . . . 13 V HG21 . 17203 1 135 . 1 1 13 13 VAL C C 13 170.830 0.050 . 1 . . . . 13 V C . 17203 1 136 . 1 1 13 13 VAL CA C 13 67.420 0.050 . 1 . . . . 13 V CA . 17203 1 137 . 1 1 13 13 VAL CB C 13 31.800 0.050 . 1 . . . . 13 V CB . 17203 1 138 . 1 1 13 13 VAL CG1 C 13 23.450 0.050 . 2 . . . . 13 V CG1 . 17203 1 139 . 1 1 13 13 VAL CG2 C 13 22.620 0.050 . 2 . . . . 13 V CG2 . 17203 1 140 . 1 1 13 13 VAL N N 15 120.609 0.042 . 1 . . . . 13 V N . 17203 1 141 . 1 1 14 14 VAL H H 1 7.051 0.001 . 1 . . . . 14 V H . 17203 1 142 . 1 1 14 14 VAL HA H 1 3.610 0.050 . 1 . . . . 14 V HA . 17203 1 143 . 1 1 14 14 VAL HB H 1 2.170 0.050 . 1 . . . . 14 V HB . 17203 1 144 . 1 1 14 14 VAL HG11 H 1 1.080 0.050 . 2 . . . . 14 V HG11 . 17203 1 145 . 1 1 14 14 VAL HG12 H 1 1.080 0.050 . 2 . . . . 14 V HG11 . 17203 1 146 . 1 1 14 14 VAL HG13 H 1 1.080 0.050 . 2 . . . . 14 V HG11 . 17203 1 147 . 1 1 14 14 VAL HG21 H 1 0.960 0.050 . 2 . . . . 14 V HG21 . 17203 1 148 . 1 1 14 14 VAL HG22 H 1 0.960 0.050 . 2 . . . . 14 V HG21 . 17203 1 149 . 1 1 14 14 VAL HG23 H 1 0.960 0.050 . 2 . . . . 14 V HG21 . 17203 1 150 . 1 1 14 14 VAL C C 13 174.130 0.050 . 1 . . . . 14 V C . 17203 1 151 . 1 1 14 14 VAL CA C 13 66.530 0.050 . 1 . . . . 14 V CA . 17203 1 152 . 1 1 14 14 VAL CB C 13 31.750 0.050 . 1 . . . . 14 V CB . 17203 1 153 . 1 1 14 14 VAL CG1 C 13 22.300 0.050 . 2 . . . . 14 V CG1 . 17203 1 154 . 1 1 14 14 VAL CG2 C 13 21.200 0.050 . 2 . . . . 14 V CG2 . 17203 1 155 . 1 1 14 14 VAL N N 15 121.696 0.040 . 1 . . . . 14 V N . 17203 1 156 . 1 1 15 15 GLU H H 1 7.619 0.001 . 1 . . . . 15 E H . 17203 1 157 . 1 1 15 15 GLU HA H 1 3.927 0.050 . 1 . . . . 15 E HA . 17203 1 158 . 1 1 15 15 GLU HB2 H 1 2.130 0.050 . 2 . . . . 15 E HB2 . 17203 1 159 . 1 1 15 15 GLU HB3 H 1 2.050 0.050 . 2 . . . . 15 E HB3 . 17203 1 160 . 1 1 15 15 GLU HG3 H 1 2.481 0.050 . 2 . . . . 15 E HG3 . 17203 1 161 . 1 1 15 15 GLU C C 13 174.850 0.050 . 1 . . . . 15 E C . 17203 1 162 . 1 1 15 15 GLU CA C 13 59.020 0.050 . 1 . . . . 15 E CA . 17203 1 163 . 1 1 15 15 GLU CB C 13 29.200 0.050 . 1 . . . . 15 E CB . 17203 1 164 . 1 1 15 15 GLU CG C 13 36.330 0.050 . 1 . . . . 15 E CG . 17203 1 165 . 1 1 15 15 GLU N N 15 119.492 0.039 . 1 . . . . 15 E N . 17203 1 166 . 1 1 16 16 HIS H H 1 8.610 0.002 . 1 . . . . 16 H H . 17203 1 167 . 1 1 16 16 HIS HA H 1 4.280 0.050 . 1 . . . . 16 H HA . 17203 1 168 . 1 1 16 16 HIS HB2 H 1 3.150 0.050 . 2 . . . . 16 H HB2 . 17203 1 169 . 1 1 16 16 HIS HB3 H 1 3.070 0.050 . 2 . . . . 16 H HB3 . 17203 1 170 . 1 1 16 16 HIS C C 13 172.230 0.050 . 1 . . . . 16 H C . 17203 1 171 . 1 1 16 16 HIS CA C 13 59.300 0.050 . 1 . . . . 16 H CA . 17203 1 172 . 1 1 16 16 HIS CB C 13 28.670 0.050 . 1 . . . . 16 H CB . 17203 1 173 . 1 1 16 16 HIS N N 15 114.324 0.022 . 1 . . . . 16 H N . 17203 1 174 . 1 1 17 17 LEU H H 1 8.549 0.002 . 1 . . . . 17 L H . 17203 1 175 . 1 1 17 17 LEU HA H 1 4.570 0.050 . 1 . . . . 17 L HA . 17203 1 176 . 1 1 17 17 LEU HB2 H 1 1.690 0.050 . 2 . . . . 17 L HB2 . 17203 1 177 . 1 1 17 17 LEU HB3 H 1 1.947 0.050 . 2 . . . . 17 L HB3 . 17203 1 178 . 1 1 17 17 LEU HD11 H 1 0.928 0.050 . 2 . . . . 17 L HD11 . 17203 1 179 . 1 1 17 17 LEU HD12 H 1 0.928 0.050 . 2 . . . . 17 L HD11 . 17203 1 180 . 1 1 17 17 LEU HD13 H 1 0.928 0.050 . 2 . . . . 17 L HD11 . 17203 1 181 . 1 1 17 17 LEU HD21 H 1 0.834 0.050 . 2 . . . . 17 L HD21 . 17203 1 182 . 1 1 17 17 LEU HD22 H 1 0.834 0.050 . 2 . . . . 17 L HD21 . 17203 1 183 . 1 1 17 17 LEU HD23 H 1 0.834 0.050 . 2 . . . . 17 L HD21 . 17203 1 184 . 1 1 17 17 LEU C C 13 174.100 0.050 . 1 . . . . 17 L C . 17203 1 185 . 1 1 17 17 LEU CA C 13 55.100 0.050 . 1 . . . . 17 L CA . 17203 1 186 . 1 1 17 17 LEU CB C 13 42.340 0.050 . 1 . . . . 17 L CB . 17203 1 187 . 1 1 17 17 LEU CD1 C 13 25.200 0.050 . 2 . . . . 17 L CD1 . 17203 1 188 . 1 1 17 17 LEU CD2 C 13 22.240 0.050 . 2 . . . . 17 L CD2 . 17203 1 189 . 1 1 17 17 LEU CG C 13 26.820 0.050 . 1 . . . . 17 L CG . 17203 1 190 . 1 1 17 17 LEU N N 15 113.940 0.032 . 1 . . . . 17 L N . 17203 1 191 . 1 1 18 18 GLY H H 1 7.912 0.002 . 1 . . . . 18 G H . 17203 1 192 . 1 1 18 18 GLY HA2 H 1 3.930 0.050 . 2 . . . . 18 G HA2 . 17203 1 193 . 1 1 18 18 GLY C C 13 170.360 0.050 . 1 . . . . 18 G C . 17203 1 194 . 1 1 18 18 GLY CA C 13 46.830 0.050 . 1 . . . . 18 G CA . 17203 1 195 . 1 1 18 18 GLY N N 15 108.325 0.038 . 1 . . . . 18 G N . 17203 1 196 . 1 1 19 19 VAL H H 1 6.506 0.001 . 1 . . . . 19 V H . 17203 1 197 . 1 1 19 19 VAL HA H 1 4.422 0.050 . 1 . . . . 19 V HA . 17203 1 198 . 1 1 19 19 VAL HB H 1 2.076 0.050 . 1 . . . . 19 V HB . 17203 1 199 . 1 1 19 19 VAL HG11 H 1 0.930 0.050 . 2 . . . . 19 V HG11 . 17203 1 200 . 1 1 19 19 VAL HG12 H 1 0.930 0.050 . 2 . . . . 19 V HG11 . 17203 1 201 . 1 1 19 19 VAL HG13 H 1 0.930 0.050 . 2 . . . . 19 V HG11 . 17203 1 202 . 1 1 19 19 VAL HG21 H 1 0.800 0.050 . 2 . . . . 19 V HG21 . 17203 1 203 . 1 1 19 19 VAL HG22 H 1 0.800 0.050 . 2 . . . . 19 V HG21 . 17203 1 204 . 1 1 19 19 VAL HG23 H 1 0.800 0.050 . 2 . . . . 19 V HG21 . 17203 1 205 . 1 1 19 19 VAL C C 13 170.020 0.050 . 1 . . . . 19 V C . 17203 1 206 . 1 1 19 19 VAL CA C 13 58.410 0.050 . 1 . . . . 19 V CA . 17203 1 207 . 1 1 19 19 VAL CB C 13 34.000 0.050 . 1 . . . . 19 V CB . 17203 1 208 . 1 1 19 19 VAL CG1 C 13 21.980 0.050 . 2 . . . . 19 V CG1 . 17203 1 209 . 1 1 19 19 VAL CG2 C 13 19.820 0.050 . 2 . . . . 19 V CG2 . 17203 1 210 . 1 1 19 19 VAL N N 15 110.333 0.037 . 1 . . . . 19 V N . 17203 1 211 . 1 1 20 20 ASP H H 1 8.120 0.004 . 1 . . . . 20 D H . 17203 1 212 . 1 1 20 20 ASP HA H 1 4.393 0.050 . 1 . . . . 20 D HA . 17203 1 213 . 1 1 20 20 ASP HB2 H 1 2.490 0.050 . 2 . . . . 20 D HB2 . 17203 1 214 . 1 1 20 20 ASP HB3 H 1 2.720 0.050 . 2 . . . . 20 D HB3 . 17203 1 215 . 1 1 20 20 ASP C C 13 173.500 0.050 . 1 . . . . 20 D C . 17203 1 216 . 1 1 20 20 ASP CA C 13 54.780 0.050 . 1 . . . . 20 D CA . 17203 1 217 . 1 1 20 20 ASP CB C 13 41.970 0.050 . 1 . . . . 20 D CB . 17203 1 218 . 1 1 20 20 ASP N N 15 121.558 0.025 . 1 . . . . 20 D N . 17203 1 219 . 1 1 21 21 ALA H H 1 8.710 0.001 . 1 . . . . 21 A H . 17203 1 220 . 1 1 21 21 ALA HA H 1 3.800 0.050 . 1 . . . . 21 A HA . 17203 1 221 . 1 1 21 21 ALA HB1 H 1 1.445 0.050 . 1 . . . . 21 A QB . 17203 1 222 . 1 1 21 21 ALA HB2 H 1 1.445 0.050 . 1 . . . . 21 A QB . 17203 1 223 . 1 1 21 21 ALA HB3 H 1 1.445 0.050 . 1 . . . . 21 A QB . 17203 1 224 . 1 1 21 21 ALA C C 13 175.670 0.050 . 1 . . . . 21 A C . 17203 1 225 . 1 1 21 21 ALA CA C 13 55.760 0.050 . 1 . . . . 21 A CA . 17203 1 226 . 1 1 21 21 ALA CB C 13 19.000 0.050 . 1 . . . . 21 A CB . 17203 1 227 . 1 1 21 21 ALA N N 15 126.344 0.041 . 1 . . . . 21 A N . 17203 1 228 . 1 1 22 22 ASP H H 1 8.508 0.050 . 1 . . . . 22 D H . 17203 1 229 . 1 1 22 22 ASP HA H 1 4.283 0.050 . 1 . . . . 22 D HA . 17203 1 230 . 1 1 22 22 ASP HB2 H 1 2.680 0.050 . 2 . . . . 22 D HB2 . 17203 1 231 . 1 1 22 22 ASP HB3 H 1 2.598 0.050 . 2 . . . . 22 D HB3 . 17203 1 232 . 1 1 22 22 ASP C C 13 173.450 0.050 . 1 . . . . 22 D C . 17203 1 233 . 1 1 22 22 ASP CA C 13 56.120 0.050 . 1 . . . . 22 D CA . 17203 1 234 . 1 1 22 22 ASP CB C 13 39.910 0.050 . 1 . . . . 22 D CB . 17203 1 235 . 1 1 22 22 ASP N N 15 114.519 0.029 . 1 . . . . 22 D N . 17203 1 236 . 1 1 23 23 LYS H H 1 7.710 0.002 . 1 . . . . 23 K H . 17203 1 237 . 1 1 23 23 LYS HA H 1 4.203 0.050 . 1 . . . . 23 K HA . 17203 1 238 . 1 1 23 23 LYS HB2 H 1 1.430 0.050 . 2 . . . . 23 K HB2 . 17203 1 239 . 1 1 23 23 LYS HB3 H 1 1.830 0.050 . 2 . . . . 23 K HB3 . 17203 1 240 . 1 1 23 23 LYS HD2 H 1 1.670 0.050 . 2 . . . . 23 K HD2 . 17203 1 241 . 1 1 23 23 LYS HD3 H 1 1.430 0.050 . 2 . . . . 23 K HD3 . 17203 1 242 . 1 1 23 23 LYS HE2 H 1 3.040 0.050 . 2 . . . . 23 K HE2 . 17203 1 243 . 1 1 23 23 LYS HE3 H 1 2.950 0.050 . 2 . . . . 23 K HE3 . 17203 1 244 . 1 1 23 23 LYS HG2 H 1 1.530 0.050 . 2 . . . . 23 K HG2 . 17203 1 245 . 1 1 23 23 LYS HG3 H 1 1.443 0.050 . 2 . . . . 23 K HG3 . 17203 1 246 . 1 1 23 23 LYS C C 13 172.370 0.050 . 1 . . . . 23 K C . 17203 1 247 . 1 1 23 23 LYS CA C 13 56.020 0.050 . 1 . . . . 23 K CA . 17203 1 248 . 1 1 23 23 LYS CB C 13 32.970 0.050 . 1 . . . . 23 K CB . 17203 1 249 . 1 1 23 23 LYS CD C 13 29.070 0.050 . 1 . . . . 23 K CD . 17203 1 250 . 1 1 23 23 LYS CE C 13 42.300 0.050 . 1 . . . . 23 K CE . 17203 1 251 . 1 1 23 23 LYS CG C 13 25.340 0.050 . 1 . . . . 23 K CG . 17203 1 252 . 1 1 23 23 LYS N N 15 116.083 0.032 . 1 . . . . 23 K N . 17203 1 253 . 1 1 24 24 VAL H H 1 7.489 0.001 . 1 . . . . 24 V H . 17203 1 254 . 1 1 24 24 VAL HA H 1 3.720 0.050 . 1 . . . . 24 V HA . 17203 1 255 . 1 1 24 24 VAL HB H 1 2.290 0.050 . 1 . . . . 24 V HB . 17203 1 256 . 1 1 24 24 VAL HG11 H 1 0.959 0.050 . 2 . . . . 24 V HG11 . 17203 1 257 . 1 1 24 24 VAL HG12 H 1 0.959 0.050 . 2 . . . . 24 V HG11 . 17203 1 258 . 1 1 24 24 VAL HG13 H 1 0.959 0.050 . 2 . . . . 24 V HG11 . 17203 1 259 . 1 1 24 24 VAL HG21 H 1 0.878 0.050 . 1 . . . . 24 V QG2 . 17203 1 260 . 1 1 24 24 VAL HG22 H 1 0.878 0.050 . 1 . . . . 24 V QG2 . 17203 1 261 . 1 1 24 24 VAL HG23 H 1 0.878 0.050 . 1 . . . . 24 V QG2 . 17203 1 262 . 1 1 24 24 VAL C C 13 169.580 0.050 . 1 . . . . 24 V C . 17203 1 263 . 1 1 24 24 VAL CA C 13 62.800 0.050 . 1 . . . . 24 V CA . 17203 1 264 . 1 1 24 24 VAL CB C 13 29.560 0.050 . 1 . . . . 24 V CB . 17203 1 265 . 1 1 24 24 VAL CG1 C 13 22.940 0.050 . 2 . . . . 24 V CG1 . 17203 1 266 . 1 1 24 24 VAL N N 15 120.262 0.025 . 1 . . . . 24 V N . 17203 1 267 . 1 1 25 25 THR H H 1 6.953 0.003 . 1 . . . . 25 T H . 17203 1 268 . 1 1 25 25 THR HA H 1 4.560 0.050 . 1 . . . . 25 T HA . 17203 1 269 . 1 1 25 25 THR HB H 1 4.415 0.050 . 1 . . . . 25 T HB . 17203 1 270 . 1 1 25 25 THR HG21 H 1 1.190 0.050 . 1 . . . . 25 T HG21 . 17203 1 271 . 1 1 25 25 THR HG22 H 1 1.190 0.050 . 1 . . . . 25 T HG21 . 17203 1 272 . 1 1 25 25 THR HG23 H 1 1.190 0.050 . 1 . . . . 25 T HG21 . 17203 1 273 . 1 1 25 25 THR C C 13 171.050 0.050 . 1 . . . . 25 T C . 17203 1 274 . 1 1 25 25 THR CA C 13 59.260 0.050 . 1 . . . . 25 T CA . 17203 1 275 . 1 1 25 25 THR CB C 13 70.940 0.050 . 1 . . . . 25 T CB . 17203 1 276 . 1 1 25 25 THR CG2 C 13 21.270 0.050 . 1 . . . . 25 T CG2 . 17203 1 277 . 1 1 25 25 THR N N 15 115.970 0.042 . 1 . . . . 25 T N . 17203 1 278 . 1 1 26 26 GLU H H 1 8.920 0.002 . 1 . . . . 26 E H . 17203 1 279 . 1 1 26 26 GLU HA H 1 4.749 0.050 . 1 . . . . 26 E HA . 17203 1 280 . 1 1 26 26 GLU HB2 H 1 2.130 0.050 . 2 . . . . 26 E HB2 . 17203 1 281 . 1 1 26 26 GLU HB3 H 1 1.989 0.050 . 2 . . . . 26 E HB3 . 17203 1 282 . 1 1 26 26 GLU HG2 H 1 2.190 0.050 . 2 . . . . 26 E HG2 . 17203 1 283 . 1 1 26 26 GLU HG3 H 1 2.240 0.050 . 2 . . . . 26 E HG3 . 17203 1 284 . 1 1 26 26 GLU C C 13 173.220 0.050 . 1 . . . . 26 E C . 17203 1 285 . 1 1 26 26 GLU CA C 13 60.140 0.050 . 1 . . . . 26 E CA . 17203 1 286 . 1 1 26 26 GLU CB C 13 29.690 0.050 . 1 . . . . 26 E CB . 17203 1 287 . 1 1 26 26 GLU CG C 13 36.300 0.050 . 1 . . . . 26 E CG . 17203 1 288 . 1 1 26 26 GLU N N 15 118.910 0.037 . 1 . . . . 26 E N . 17203 1 289 . 1 1 27 27 GLY H H 1 8.089 0.001 . 1 . . . . 27 G H . 17203 1 290 . 1 1 27 27 GLY HA2 H 1 3.582 0.050 . 2 . . . . 27 G HA2 . 17203 1 291 . 1 1 27 27 GLY HA3 H 1 4.145 0.050 . 2 . . . . 27 G HA3 . 17203 1 292 . 1 1 27 27 GLY C C 13 169.590 0.050 . 1 . . . . 27 G C . 17203 1 293 . 1 1 27 27 GLY CA C 13 44.360 0.050 . 1 . . . . 27 G CA . 17203 1 294 . 1 1 27 27 GLY N N 15 103.890 0.038 . 1 . . . . 27 G N . 17203 1 295 . 1 1 28 28 ALA H H 1 7.403 0.001 . 1 . . . . 28 A H . 17203 1 296 . 1 1 28 28 ALA HA H 1 4.270 0.050 . 1 . . . . 28 A HA . 17203 1 297 . 1 1 28 28 ALA HB1 H 1 1.410 0.050 . 1 . . . . 28 A QB . 17203 1 298 . 1 1 28 28 ALA HB2 H 1 1.410 0.050 . 1 . . . . 28 A QB . 17203 1 299 . 1 1 28 28 ALA HB3 H 1 1.410 0.050 . 1 . . . . 28 A QB . 17203 1 300 . 1 1 28 28 ALA C C 13 172.380 0.050 . 1 . . . . 28 A C . 17203 1 301 . 1 1 28 28 ALA CA C 13 52.320 0.050 . 1 . . . . 28 A CA . 17203 1 302 . 1 1 28 28 ALA CB C 13 18.590 0.050 . 1 . . . . 28 A CB . 17203 1 303 . 1 1 28 28 ALA N N 15 123.479 0.024 . 1 . . . . 28 A N . 17203 1 304 . 1 1 29 29 SER H H 1 9.920 0.001 . 1 . . . . 29 S H . 17203 1 305 . 1 1 29 29 SER HA H 1 4.790 0.050 . 1 . . . . 29 S HA . 17203 1 306 . 1 1 29 29 SER HB2 H 1 3.840 0.050 . 2 . . . . 29 S HB2 . 17203 1 307 . 1 1 29 29 SER HB3 H 1 4.050 0.050 . 2 . . . . 29 S HB3 . 17203 1 308 . 1 1 29 29 SER C C 13 173.590 0.050 . 1 . . . . 29 S C . 17203 1 309 . 1 1 29 29 SER CA C 13 56.100 0.050 . 1 . . . . 29 S CA . 17203 1 310 . 1 1 29 29 SER CB C 13 63.280 0.050 . 1 . . . . 29 S CB . 17203 1 311 . 1 1 29 29 SER N N 15 118.015 0.058 . 1 . . . . 29 S N . 17203 1 312 . 1 1 30 30 PHE H H 1 8.142 0.001 . 1 . . . . 30 F H . 17203 1 313 . 1 1 30 30 PHE HA H 1 4.090 0.050 . 1 . . . . 30 F HA . 17203 1 314 . 1 1 30 30 PHE HB2 H 1 2.870 0.050 . 2 . . . . 30 F HB2 . 17203 1 315 . 1 1 30 30 PHE HB3 H 1 3.010 0.050 . 2 . . . . 30 F HB3 . 17203 1 316 . 1 1 30 30 PHE HD1 H 1 7.070 0.050 . 3 . . . . 30 F HD1 . 17203 1 317 . 1 1 30 30 PHE HE1 H 1 7.105 0.050 . 3 . . . . 30 F HE1 . 17203 1 318 . 1 1 30 30 PHE HZ H 1 7.143 0.050 . 1 . . . . 30 F HZ . 17203 1 319 . 1 1 30 30 PHE C C 13 171.680 0.050 . 1 . . . . 30 F C . 17203 1 320 . 1 1 30 30 PHE CA C 13 61.740 0.050 . 1 . . . . 30 F CA . 17203 1 321 . 1 1 30 30 PHE CB C 13 38.210 0.050 . 1 . . . . 30 F CB . 17203 1 322 . 1 1 30 30 PHE N N 15 126.515 0.044 . 1 . . . . 30 F N . 17203 1 323 . 1 1 31 31 ILE H H 1 8.450 0.002 . 1 . . . . 31 I H . 17203 1 324 . 1 1 31 31 ILE HA H 1 4.240 0.050 . 1 . . . . 31 I HA . 17203 1 325 . 1 1 31 31 ILE HB H 1 1.730 0.050 . 1 . . . . 31 I HB . 17203 1 326 . 1 1 31 31 ILE HD11 H 1 0.850 0.050 . 1 . . . . 31 I HD11 . 17203 1 327 . 1 1 31 31 ILE HD12 H 1 0.850 0.050 . 1 . . . . 31 I HD11 . 17203 1 328 . 1 1 31 31 ILE HD13 H 1 0.850 0.050 . 1 . . . . 31 I HD11 . 17203 1 329 . 1 1 31 31 ILE HG12 H 1 1.590 0.050 . 2 . . . . 31 I HG12 . 17203 1 330 . 1 1 31 31 ILE HG13 H 1 1.140 0.050 . 2 . . . . 31 I HG13 . 17203 1 331 . 1 1 31 31 ILE HG21 H 1 0.930 0.050 . 1 . . . . 31 I HG21 . 17203 1 332 . 1 1 31 31 ILE HG22 H 1 0.930 0.050 . 1 . . . . 31 I HG21 . 17203 1 333 . 1 1 31 31 ILE HG23 H 1 0.930 0.050 . 1 . . . . 31 I HG21 . 17203 1 334 . 1 1 31 31 ILE C C 13 174.620 0.050 . 1 . . . . 31 I C . 17203 1 335 . 1 1 31 31 ILE CA C 13 63.640 0.050 . 1 . . . . 31 I CA . 17203 1 336 . 1 1 31 31 ILE CB C 13 39.060 0.050 . 1 . . . . 31 I CB . 17203 1 337 . 1 1 31 31 ILE CD1 C 13 12.820 0.050 . 1 . . . . 31 I CD1 . 17203 1 338 . 1 1 31 31 ILE CG1 C 13 27.860 0.050 . 1 . . . . 31 I CG1 . 17203 1 339 . 1 1 31 31 ILE CG2 C 13 16.480 0.050 . 1 . . . . 31 I CG2 . 17203 1 340 . 1 1 31 31 ILE N N 15 115.908 0.028 . 1 . . . . 31 I N . 17203 1 341 . 1 1 32 32 ASP H H 1 7.859 0.001 . 1 . . . . 32 D H . 17203 1 342 . 1 1 32 32 ASP HA H 1 4.418 0.050 . 1 . . . . 32 D HA . 17203 1 343 . 1 1 32 32 ASP HB2 H 1 2.698 0.050 . 2 . . . . 32 D HB2 . 17203 1 344 . 1 1 32 32 ASP HB3 H 1 2.429 0.050 . 2 . . . . 32 D HB3 . 17203 1 345 . 1 1 32 32 ASP C C 13 172.900 0.050 . 1 . . . . 32 D C . 17203 1 346 . 1 1 32 32 ASP CA C 13 57.800 0.050 . 1 . . . . 32 D CA . 17203 1 347 . 1 1 32 32 ASP CB C 13 40.870 0.050 . 1 . . . . 32 D CB . 17203 1 348 . 1 1 32 32 ASP N N 15 116.087 0.030 . 1 . . . . 32 D N . 17203 1 349 . 1 1 33 33 ASP H H 1 7.936 0.003 . 1 . . . . 33 D H . 17203 1 350 . 1 1 33 33 ASP HA H 1 4.993 0.050 . 1 . . . . 33 D HA . 17203 1 351 . 1 1 33 33 ASP HB2 H 1 3.080 0.050 . 2 . . . . 33 D HB2 . 17203 1 352 . 1 1 33 33 ASP HB3 H 1 2.708 0.050 . 2 . . . . 33 D HB3 . 17203 1 353 . 1 1 33 33 ASP C C 13 173.430 0.050 . 1 . . . . 33 D C . 17203 1 354 . 1 1 33 33 ASP CA C 13 56.340 0.050 . 1 . . . . 33 D CA . 17203 1 355 . 1 1 33 33 ASP CB C 13 42.150 0.050 . 1 . . . . 33 D CB . 17203 1 356 . 1 1 33 33 ASP N N 15 114.311 0.025 . 1 . . . . 33 D N . 17203 1 357 . 1 1 34 34 LEU H H 1 7.381 0.001 . 1 . . . . 34 L H . 17203 1 358 . 1 1 34 34 LEU HA H 1 4.483 0.050 . 1 . . . . 34 L HA . 17203 1 359 . 1 1 34 34 LEU HB2 H 1 1.597 0.050 . 2 . . . . 34 L HB2 . 17203 1 360 . 1 1 34 34 LEU HB3 H 1 1.527 0.050 . 2 . . . . 34 L HB3 . 17203 1 361 . 1 1 34 34 LEU HD11 H 1 0.692 0.050 . 2 . . . . 34 L HD11 . 17203 1 362 . 1 1 34 34 LEU HD12 H 1 0.692 0.050 . 2 . . . . 34 L HD11 . 17203 1 363 . 1 1 34 34 LEU HD13 H 1 0.692 0.050 . 2 . . . . 34 L HD11 . 17203 1 364 . 1 1 34 34 LEU HG H 1 0.705 0.050 . 1 . . . . 34 L HG . 17203 1 365 . 1 1 34 34 LEU C C 13 172.580 0.050 . 1 . . . . 34 L C . 17203 1 366 . 1 1 34 34 LEU CA C 13 54.540 0.050 . 1 . . . . 34 L CA . 17203 1 367 . 1 1 34 34 LEU CB C 13 41.440 0.050 . 1 . . . . 34 L CB . 17203 1 368 . 1 1 34 34 LEU CD1 C 13 22.260 0.050 . 2 . . . . 34 L CD1 . 17203 1 369 . 1 1 34 34 LEU CD2 C 13 21.830 0.050 . 2 . . . . 34 L CD2 . 17203 1 370 . 1 1 34 34 LEU CG C 13 26.370 0.050 . 1 . . . . 34 L CG . 17203 1 371 . 1 1 34 34 LEU N N 15 115.090 0.029 . 1 . . . . 34 L N . 17203 1 372 . 1 1 35 35 GLY H H 1 7.240 0.001 . 1 . . . . 35 G H . 17203 1 373 . 1 1 35 35 GLY HA2 H 1 3.912 0.050 . 2 . . . . 35 G HA2 . 17203 1 374 . 1 1 35 35 GLY C C 13 170.310 0.050 . 1 . . . . 35 G C . 17203 1 375 . 1 1 35 35 GLY CA C 13 46.760 0.050 . 1 . . . . 35 G CA . 17203 1 376 . 1 1 35 35 GLY N N 15 105.842 0.034 . 1 . . . . 35 G N . 17203 1 377 . 1 1 36 36 ALA H H 1 8.450 0.001 . 1 . . . . 36 A H . 17203 1 378 . 1 1 36 36 ALA HA H 1 4.552 0.050 . 1 . . . . 36 A HA . 17203 1 379 . 1 1 36 36 ALA HB1 H 1 1.210 0.050 . 1 . . . . 36 A QB . 17203 1 380 . 1 1 36 36 ALA HB2 H 1 1.210 0.050 . 1 . . . . 36 A QB . 17203 1 381 . 1 1 36 36 ALA HB3 H 1 1.210 0.050 . 1 . . . . 36 A QB . 17203 1 382 . 1 1 36 36 ALA C C 13 173.500 0.050 . 1 . . . . 36 A C . 17203 1 383 . 1 1 36 36 ALA CA C 13 52.220 0.050 . 1 . . . . 36 A CA . 17203 1 384 . 1 1 36 36 ALA CB C 13 19.690 0.050 . 1 . . . . 36 A CB . 17203 1 385 . 1 1 36 36 ALA N N 15 122.504 0.023 . 1 . . . . 36 A N . 17203 1 386 . 1 1 37 37 ASP H H 1 8.347 0.005 . 1 . . . . 37 D H . 17203 1 387 . 1 1 37 37 ASP HA H 1 4.638 0.050 . 1 . . . . 37 D HA . 17203 1 388 . 1 1 37 37 ASP HB3 H 1 2.660 0.050 . 2 . . . . 37 D HB3 . 17203 1 389 . 1 1 37 37 ASP C C 13 171.240 0.050 . 1 . . . . 37 D C . 17203 1 390 . 1 1 37 37 ASP CA C 13 54.170 0.050 . 1 . . . . 37 D CA . 17203 1 391 . 1 1 37 37 ASP CB C 13 40.990 0.050 . 1 . . . . 37 D CB . 17203 1 392 . 1 1 37 37 ASP N N 15 119.729 0.062 . 1 . . . . 37 D N . 17203 1 393 . 1 1 38 38 SER H H 1 7.778 0.015 . 1 . . . . 38 S H . 17203 1 394 . 1 1 38 38 SER HA H 1 4.219 0.050 . 1 . . . . 38 S HA . 17203 1 395 . 1 1 38 38 SER HB3 H 1 3.820 0.050 . 2 . . . . 38 S HB3 . 17203 1 396 . 1 1 38 38 SER CA C 13 60.030 0.050 . 1 . . . . 38 S CA . 17203 1 397 . 1 1 38 38 SER CB C 13 64.920 0.050 . 1 . . . . 38 S CB . 17203 1 398 . 1 1 38 38 SER N N 15 120.771 0.016 . 1 . . . . 38 S N . 17203 1 399 . 1 1 39 39 LEU C C 13 172.930 0.050 . 1 . . . . 39 L C . 17203 1 400 . 1 1 39 39 LEU CA C 13 51.970 0.050 . 1 . . . . 39 L CA . 17203 1 401 . 1 1 39 39 LEU CB C 13 37.870 0.050 . 1 . . . . 39 L CB . 17203 1 402 . 1 1 40 40 ASP H H 1 9.208 0.003 . 1 . . . . 40 D H . 17203 1 403 . 1 1 40 40 ASP HA H 1 4.911 0.050 . 1 . . . . 40 D HA . 17203 1 404 . 1 1 40 40 ASP HB2 H 1 3.190 0.050 . 2 . . . . 40 D HB2 . 17203 1 405 . 1 1 40 40 ASP HB3 H 1 2.740 0.050 . 2 . . . . 40 D HB3 . 17203 1 406 . 1 1 40 40 ASP C C 13 172.910 0.050 . 1 . . . . 40 D C . 17203 1 407 . 1 1 40 40 ASP CA C 13 51.800 0.050 . 1 . . . . 40 D CA . 17203 1 408 . 1 1 40 40 ASP CB C 13 42.340 0.050 . 1 . . . . 40 D CB . 17203 1 409 . 1 1 40 40 ASP N N 15 122.116 0.033 . 1 . . . . 40 D N . 17203 1 410 . 1 1 41 41 THR H H 1 8.572 0.002 . 1 . . . . 41 T H . 17203 1 411 . 1 1 41 41 THR HA H 1 4.750 0.050 . 1 . . . . 41 T HA . 17203 1 412 . 1 1 41 41 THR HB H 1 4.310 0.050 . 1 . . . . 41 T HB . 17203 1 413 . 1 1 41 41 THR HG21 H 1 1.310 0.050 . 1 . . . . 41 T HG21 . 17203 1 414 . 1 1 41 41 THR HG22 H 1 1.310 0.050 . 1 . . . . 41 T HG21 . 17203 1 415 . 1 1 41 41 THR HG23 H 1 1.310 0.050 . 1 . . . . 41 T HG21 . 17203 1 416 . 1 1 41 41 THR C C 13 171.970 0.050 . 1 . . . . 41 T C . 17203 1 417 . 1 1 41 41 THR CA C 13 60.520 0.050 . 1 . . . . 41 T CA . 17203 1 418 . 1 1 41 41 THR CB C 13 66.090 0.050 . 1 . . . . 41 T CB . 17203 1 419 . 1 1 41 41 THR CG2 C 13 21.550 0.050 . 1 . . . . 41 T CG2 . 17203 1 420 . 1 1 41 41 THR N N 15 112.080 0.054 . 1 . . . . 41 T N . 17203 1 421 . 1 1 42 42 VAL H H 1 8.017 0.002 . 1 . . . . 42 V H . 17203 1 422 . 1 1 42 42 VAL HA H 1 3.130 0.050 . 1 . . . . 42 V HA . 17203 1 423 . 1 1 42 42 VAL HB H 1 2.431 0.050 . 1 . . . . 42 V HB . 17203 1 424 . 1 1 42 42 VAL HG11 H 1 0.360 0.050 . 1 . . . . 42 V QG1 . 17203 1 425 . 1 1 42 42 VAL HG12 H 1 0.360 0.050 . 1 . . . . 42 V QG1 . 17203 1 426 . 1 1 42 42 VAL HG13 H 1 0.360 0.050 . 1 . . . . 42 V QG1 . 17203 1 427 . 1 1 42 42 VAL HG21 H 1 0.268 0.050 . 1 . . . . 42 V QG2 . 17203 1 428 . 1 1 42 42 VAL HG22 H 1 0.268 0.050 . 1 . . . . 42 V QG2 . 17203 1 429 . 1 1 42 42 VAL HG23 H 1 0.268 0.050 . 1 . . . . 42 V QG2 . 17203 1 430 . 1 1 42 42 VAL CA C 13 57.300 0.050 . 1 . . . . 42 V CA . 17203 1 431 . 1 1 42 42 VAL CB C 13 41.430 0.050 . 1 . . . . 42 V CB . 17203 1 432 . 1 1 42 42 VAL CG1 C 13 25.370 0.050 . 2 . . . . 42 V CG1 . 17203 1 433 . 1 1 42 42 VAL CG2 C 13 24.480 0.050 . 2 . . . . 42 V CG2 . 17203 1 434 . 1 1 42 42 VAL N N 15 123.143 0.044 . 1 . . . . 42 V N . 17203 1 435 . 1 1 43 43 GLU C C 13 172.820 0.050 . 1 . . . . 43 E C . 17203 1 436 . 1 1 43 43 GLU CA C 13 62.111 0.050 . 1 . . . . 43 E CA . 17203 1 437 . 1 1 43 43 GLU CB C 13 25.630 0.050 . 1 . . . . 43 E CB . 17203 1 438 . 1 1 44 44 LEU H H 1 8.010 0.003 . 1 . . . . 44 L H . 17203 1 439 . 1 1 44 44 LEU HA H 1 4.227 0.050 . 1 . . . . 44 L HA . 17203 1 440 . 1 1 44 44 LEU HB2 H 1 1.657 0.050 . 2 . . . . 44 L HB2 . 17203 1 441 . 1 1 44 44 LEU HB3 H 1 1.831 0.050 . 2 . . . . 44 L HB3 . 17203 1 442 . 1 1 44 44 LEU HD11 H 1 0.875 0.050 . 2 . . . . 44 L HD11 . 17203 1 443 . 1 1 44 44 LEU HD12 H 1 0.875 0.050 . 2 . . . . 44 L HD11 . 17203 1 444 . 1 1 44 44 LEU HD13 H 1 0.875 0.050 . 2 . . . . 44 L HD11 . 17203 1 445 . 1 1 44 44 LEU HG H 1 1.650 0.050 . 1 . . . . 44 L HG . 17203 1 446 . 1 1 44 44 LEU C C 13 172.650 0.050 . 1 . . . . 44 L C . 17203 1 447 . 1 1 44 44 LEU CA C 13 57.820 0.050 . 1 . . . . 44 L CA . 17203 1 448 . 1 1 44 44 LEU CB C 13 40.490 0.050 . 1 . . . . 44 L CB . 17203 1 449 . 1 1 44 44 LEU CD1 C 13 24.200 0.050 . 2 . . . . 44 L CD1 . 17203 1 450 . 1 1 44 44 LEU CD2 C 13 23.810 0.050 . 2 . . . . 44 L CD2 . 17203 1 451 . 1 1 44 44 LEU CG C 13 27.210 0.050 . 1 . . . . 44 L CG . 17203 1 452 . 1 1 44 44 LEU N N 15 123.690 0.033 . 1 . . . . 44 L N . 17203 1 453 . 1 1 45 45 VAL H H 1 7.730 0.002 . 1 . . . . 45 V H . 17203 1 454 . 1 1 45 45 VAL HA H 1 3.280 0.050 . 1 . . . . 45 V HA . 17203 1 455 . 1 1 45 45 VAL HB H 1 2.120 0.050 . 1 . . . . 45 V HB . 17203 1 456 . 1 1 45 45 VAL HG11 H 1 0.990 0.050 . 2 . . . . 45 V HG11 . 17203 1 457 . 1 1 45 45 VAL HG12 H 1 0.990 0.050 . 2 . . . . 45 V HG11 . 17203 1 458 . 1 1 45 45 VAL HG13 H 1 0.990 0.050 . 2 . . . . 45 V HG11 . 17203 1 459 . 1 1 45 45 VAL HG21 H 1 0.910 0.050 . 2 . . . . 45 V HG21 . 17203 1 460 . 1 1 45 45 VAL HG22 H 1 0.910 0.050 . 2 . . . . 45 V HG21 . 17203 1 461 . 1 1 45 45 VAL HG23 H 1 0.910 0.050 . 2 . . . . 45 V HG21 . 17203 1 462 . 1 1 45 45 VAL C C 13 174.130 0.050 . 1 . . . . 45 V C . 17203 1 463 . 1 1 45 45 VAL CA C 13 68.040 0.050 . 1 . . . . 45 V CA . 17203 1 464 . 1 1 45 45 VAL CB C 13 31.190 0.050 . 1 . . . . 45 V CB . 17203 1 465 . 1 1 45 45 VAL CG1 C 13 21.880 0.050 . 2 . . . . 45 V CG1 . 17203 1 466 . 1 1 45 45 VAL CG2 C 13 23.540 0.050 . 2 . . . . 45 V CG2 . 17203 1 467 . 1 1 45 45 VAL N N 15 117.710 0.032 . 1 . . . . 45 V N . 17203 1 468 . 1 1 46 46 MET H H 1 7.720 0.007 . 1 . . . . 46 M H . 17203 1 469 . 1 1 46 46 MET HA H 1 4.260 0.050 . 1 . . . . 46 M HA . 17203 1 470 . 1 1 46 46 MET HB2 H 1 2.610 0.050 . 2 . . . . 46 M HB2 . 17203 1 471 . 1 1 46 46 MET HB3 H 1 2.560 0.050 . 2 . . . . 46 M HB3 . 17203 1 472 . 1 1 46 46 MET HE1 H 1 2.080 0.050 . 1 . . . . 46 M HE1 . 17203 1 473 . 1 1 46 46 MET HE2 H 1 2.080 0.050 . 1 . . . . 46 M HE1 . 17203 1 474 . 1 1 46 46 MET HE3 H 1 2.080 0.050 . 1 . . . . 46 M HE1 . 17203 1 475 . 1 1 46 46 MET HG2 H 1 2.740 0.050 . 2 . . . . 46 M HG2 . 17203 1 476 . 1 1 46 46 MET C C 13 174.710 0.050 . 1 . . . . 46 M C . 17203 1 477 . 1 1 46 46 MET CA C 13 59.190 0.050 . 1 . . . . 46 M CA . 17203 1 478 . 1 1 46 46 MET CB C 13 33.300 0.050 . 1 . . . . 46 M CB . 17203 1 479 . 1 1 46 46 MET CE C 13 17.240 0.050 . 1 . . . . 46 M CE . 17203 1 480 . 1 1 46 46 MET CG C 13 31.360 0.050 . 1 . . . . 46 M CG . 17203 1 481 . 1 1 46 46 MET N N 15 117.132 0.058 . 1 . . . . 46 M N . 17203 1 482 . 1 1 47 47 ALA H H 1 7.821 0.001 . 1 . . . . 47 A H . 17203 1 483 . 1 1 47 47 ALA HA H 1 4.200 0.050 . 1 . . . . 47 A HA . 17203 1 484 . 1 1 47 47 ALA HB1 H 1 1.100 0.050 . 1 . . . . 47 A QB . 17203 1 485 . 1 1 47 47 ALA HB2 H 1 1.100 0.050 . 1 . . . . 47 A QB . 17203 1 486 . 1 1 47 47 ALA HB3 H 1 1.100 0.050 . 1 . . . . 47 A QB . 17203 1 487 . 1 1 47 47 ALA C C 13 177.490 0.050 . 1 . . . . 47 A C . 17203 1 488 . 1 1 47 47 ALA CA C 13 54.440 0.050 . 1 . . . . 47 A CA . 17203 1 489 . 1 1 47 47 ALA CB C 13 18.160 0.050 . 1 . . . . 47 A CB . 17203 1 490 . 1 1 47 47 ALA N N 15 122.130 0.027 . 1 . . . . 47 A N . 17203 1 491 . 1 1 48 48 PHE H H 1 8.773 0.002 . 1 . . . . 48 F H . 17203 1 492 . 1 1 48 48 PHE HA H 1 4.830 0.050 . 1 . . . . 48 F HA . 17203 1 493 . 1 1 48 48 PHE HB2 H 1 3.210 0.050 . 2 . . . . 48 F HB2 . 17203 1 494 . 1 1 48 48 PHE HB3 H 1 3.530 0.050 . 2 . . . . 48 F HB3 . 17203 1 495 . 1 1 48 48 PHE HD1 H 1 7.070 0.050 . 3 . . . . 48 F HD1 . 17203 1 496 . 1 1 48 48 PHE HE1 H 1 7.120 0.050 . 3 . . . . 48 F HE1 . 17203 1 497 . 1 1 48 48 PHE HZ H 1 7.210 0.050 . 1 . . . . 48 F HZ . 17203 1 498 . 1 1 48 48 PHE C C 13 174.390 0.050 . 1 . . . . 48 F C . 17203 1 499 . 1 1 48 48 PHE CA C 13 57.920 0.050 . 1 . . . . 48 F CA . 17203 1 500 . 1 1 48 48 PHE CB C 13 37.960 0.050 . 1 . . . . 48 F CB . 17203 1 501 . 1 1 48 48 PHE N N 15 119.322 0.042 . 1 . . . . 48 F N . 17203 1 502 . 1 1 49 49 GLU H H 1 8.652 0.001 . 1 . . . . 49 E H . 17203 1 503 . 1 1 49 49 GLU HA H 1 4.220 0.050 . 1 . . . . 49 E HA . 17203 1 504 . 1 1 49 49 GLU HB2 H 1 2.070 0.050 . 2 . . . . 49 E HB2 . 17203 1 505 . 1 1 49 49 GLU HG3 H 1 2.440 0.050 . 2 . . . . 49 E HG3 . 17203 1 506 . 1 1 49 49 GLU C C 13 175.860 0.050 . 1 . . . . 49 E C . 17203 1 507 . 1 1 49 49 GLU CA C 13 60.840 0.050 . 1 . . . . 49 E CA . 17203 1 508 . 1 1 49 49 GLU CB C 13 29.930 0.050 . 1 . . . . 49 E CB . 17203 1 509 . 1 1 49 49 GLU CG C 13 36.990 0.050 . 1 . . . . 49 E CG . 17203 1 510 . 1 1 49 49 GLU N N 15 119.920 0.042 . 1 . . . . 49 E N . 17203 1 511 . 1 1 50 50 GLU H H 1 7.991 0.011 . 1 . . . . 50 E H . 17203 1 512 . 1 1 50 50 GLU HA H 1 4.080 0.050 . 1 . . . . 50 E HA . 17203 1 513 . 1 1 50 50 GLU HB2 H 1 2.100 0.050 . 2 . . . . 50 E HB2 . 17203 1 514 . 1 1 50 50 GLU HB3 H 1 2.140 0.050 . 2 . . . . 50 E HB3 . 17203 1 515 . 1 1 50 50 GLU HG2 H 1 2.290 0.050 . 2 . . . . 50 E HG2 . 17203 1 516 . 1 1 50 50 GLU C C 13 174.470 0.050 . 1 . . . . 50 E C . 17203 1 517 . 1 1 50 50 GLU CA C 13 59.060 0.050 . 1 . . . . 50 E CA . 17203 1 518 . 1 1 50 50 GLU CB C 13 30.140 0.050 . 1 . . . . 50 E CB . 17203 1 519 . 1 1 50 50 GLU CG C 13 36.040 0.050 . 1 . . . . 50 E CG . 17203 1 520 . 1 1 50 50 GLU N N 15 118.031 0.072 . 1 . . . . 50 E N . 17203 1 521 . 1 1 51 51 GLU H H 1 8.187 0.005 . 1 . . . . 51 E H . 17203 1 522 . 1 1 51 51 GLU HA H 1 4.000 0.004 . 1 . . . . 51 E HA . 17203 1 523 . 1 1 51 51 GLU HB3 H 1 1.560 0.050 . 2 . . . . 51 E HB3 . 17203 1 524 . 1 1 51 51 GLU HG2 H 1 1.740 0.050 . 2 . . . . 51 E HG2 . 17203 1 525 . 1 1 51 51 GLU C C 13 173.360 0.050 . 1 . . . . 51 E C . 17203 1 526 . 1 1 51 51 GLU CA C 13 58.540 0.050 . 1 . . . . 51 E CA . 17203 1 527 . 1 1 51 51 GLU CB C 13 29.810 0.050 . 1 . . . . 51 E CB . 17203 1 528 . 1 1 51 51 GLU CG C 13 34.020 0.050 . 1 . . . . 51 E CG . 17203 1 529 . 1 1 51 51 GLU N N 15 118.430 0.041 . 1 . . . . 51 E N . 17203 1 530 . 1 1 52 52 PHE H H 1 8.031 0.001 . 1 . . . . 52 F H . 17203 1 531 . 1 1 52 52 PHE HA H 1 4.650 0.050 . 1 . . . . 52 F HA . 17203 1 532 . 1 1 52 52 PHE HB2 H 1 2.820 0.050 . 2 . . . . 52 F HB2 . 17203 1 533 . 1 1 52 52 PHE HB3 H 1 3.270 0.050 . 2 . . . . 52 F HB3 . 17203 1 534 . 1 1 52 52 PHE HD1 H 1 7.655 0.050 . 3 . . . . 52 F HD1 . 17203 1 535 . 1 1 52 52 PHE HE1 H 1 7.747 0.050 . 3 . . . . 52 F HE1 . 17203 1 536 . 1 1 52 52 PHE C C 13 172.350 0.050 . 1 . . . . 52 F C . 17203 1 537 . 1 1 52 52 PHE CA C 13 58.670 0.050 . 1 . . . . 52 F CA . 17203 1 538 . 1 1 52 52 PHE CB C 13 40.400 0.050 . 1 . . . . 52 F CB . 17203 1 539 . 1 1 52 52 PHE N N 15 110.781 0.050 . 1 . . . . 52 F N . 17203 1 540 . 1 1 53 53 GLY H H 1 8.120 0.002 . 1 . . . . 53 G H . 17203 1 541 . 1 1 53 53 GLY HA2 H 1 4.010 0.050 . 2 . . . . 53 G HA2 . 17203 1 542 . 1 1 53 53 GLY C C 13 170.480 0.050 . 1 . . . . 53 G C . 17203 1 543 . 1 1 53 53 GLY CA C 13 47.450 0.050 . 1 . . . . 53 G CA . 17203 1 544 . 1 1 53 53 GLY N N 15 110.901 0.039 . 1 . . . . 53 G N . 17203 1 545 . 1 1 54 54 VAL H H 1 7.062 0.004 . 1 . . . . 54 V H . 17203 1 546 . 1 1 54 54 VAL HA H 1 4.682 0.050 . 1 . . . . 54 V HA . 17203 1 547 . 1 1 54 54 VAL HB H 1 2.090 0.050 . 1 . . . . 54 V HB . 17203 1 548 . 1 1 54 54 VAL HG11 H 1 0.870 0.050 . 2 . . . . 54 V HG11 . 17203 1 549 . 1 1 54 54 VAL HG12 H 1 0.870 0.050 . 2 . . . . 54 V HG11 . 17203 1 550 . 1 1 54 54 VAL HG13 H 1 0.870 0.050 . 2 . . . . 54 V HG11 . 17203 1 551 . 1 1 54 54 VAL HG21 H 1 0.780 0.050 . 2 . . . . 54 V HG21 . 17203 1 552 . 1 1 54 54 VAL HG22 H 1 0.780 0.050 . 2 . . . . 54 V HG21 . 17203 1 553 . 1 1 54 54 VAL HG23 H 1 0.780 0.050 . 2 . . . . 54 V HG21 . 17203 1 554 . 1 1 54 54 VAL C C 13 172.230 0.050 . 1 . . . . 54 V C . 17203 1 555 . 1 1 54 54 VAL CA C 13 58.290 0.050 . 1 . . . . 54 V CA . 17203 1 556 . 1 1 54 54 VAL CB C 13 35.160 0.050 . 1 . . . . 54 V CB . 17203 1 557 . 1 1 54 54 VAL CG1 C 13 18.740 0.050 . 2 . . . . 54 V CG1 . 17203 1 558 . 1 1 54 54 VAL CG2 C 13 21.510 0.050 . 2 . . . . 54 V CG2 . 17203 1 559 . 1 1 54 54 VAL N N 15 110.020 0.026 . 1 . . . . 54 V N . 17203 1 560 . 1 1 55 55 GLU H H 1 8.232 0.004 . 1 . . . . 55 E H . 17203 1 561 . 1 1 55 55 GLU HA H 1 4.530 0.050 . 1 . . . . 55 E HA . 17203 1 562 . 1 1 55 55 GLU HB2 H 1 1.921 0.050 . 2 . . . . 55 E HB2 . 17203 1 563 . 1 1 55 55 GLU HB3 H 1 2.211 0.050 . 2 . . . . 55 E HB3 . 17203 1 564 . 1 1 55 55 GLU HG3 H 1 2.670 0.050 . 2 . . . . 55 E HG3 . 17203 1 565 . 1 1 55 55 GLU C C 13 171.890 0.050 . 1 . . . . 55 E C . 17203 1 566 . 1 1 55 55 GLU CA C 13 55.500 0.050 . 1 . . . . 55 E CA . 17203 1 567 . 1 1 55 55 GLU CB C 13 31.590 0.050 . 1 . . . . 55 E CB . 17203 1 568 . 1 1 55 55 GLU N N 15 121.341 0.053 . 1 . . . . 55 E N . 17203 1 569 . 1 1 56 56 ILE H H 1 9.710 0.011 . 1 . . . . 56 I H . 17203 1 570 . 1 1 56 56 ILE HA H 1 4.470 0.050 . 1 . . . . 56 I HA . 17203 1 571 . 1 1 56 56 ILE HB H 1 1.850 0.050 . 1 . . . . 56 I HB . 17203 1 572 . 1 1 56 56 ILE HD11 H 1 0.910 0.050 . 1 . . . . 56 I HD11 . 17203 1 573 . 1 1 56 56 ILE HD12 H 1 0.910 0.050 . 1 . . . . 56 I HD11 . 17203 1 574 . 1 1 56 56 ILE HD13 H 1 0.910 0.050 . 1 . . . . 56 I HD11 . 17203 1 575 . 1 1 56 56 ILE HG12 H 1 1.170 0.050 . 2 . . . . 56 I HG12 . 17203 1 576 . 1 1 56 56 ILE HG13 H 1 1.510 0.050 . 2 . . . . 56 I HG13 . 17203 1 577 . 1 1 56 56 ILE HG21 H 1 0.330 0.050 . 1 . . . . 56 I HG21 . 17203 1 578 . 1 1 56 56 ILE HG22 H 1 0.330 0.050 . 1 . . . . 56 I HG21 . 17203 1 579 . 1 1 56 56 ILE HG23 H 1 0.330 0.050 . 1 . . . . 56 I HG21 . 17203 1 580 . 1 1 56 56 ILE CA C 13 58.320 0.050 . 1 . . . . 56 I CA . 17203 1 581 . 1 1 56 56 ILE CB C 13 37.550 0.050 . 1 . . . . 56 I CB . 17203 1 582 . 1 1 56 56 ILE CD1 C 13 12.960 0.050 . 1 . . . . 56 I CD1 . 17203 1 583 . 1 1 56 56 ILE CG1 C 13 26.880 0.050 . 1 . . . . 56 I CG1 . 17203 1 584 . 1 1 56 56 ILE CG2 C 13 16.890 0.050 . 1 . . . . 56 I CG2 . 17203 1 585 . 1 1 56 56 ILE N N 15 126.273 0.026 . 1 . . . . 56 I N . 17203 1 586 . 1 1 57 57 PRO C C 13 172.760 0.050 . 1 . . . . 57 P C . 17203 1 587 . 1 1 57 57 PRO CA C 13 61.959 0.050 . 1 . . . . 57 P CA . 17203 1 588 . 1 1 57 57 PRO CB C 13 32.385 0.050 . 1 . . . . 57 P CB . 17203 1 589 . 1 1 58 58 ASP H H 1 8.770 0.002 . 1 . . . . 58 D H . 17203 1 590 . 1 1 58 58 ASP HA H 1 4.750 0.050 . 1 . . . . 58 D HA . 17203 1 591 . 1 1 58 58 ASP HB3 H 1 2.620 0.050 . 2 . . . . 58 D HB3 . 17203 1 592 . 1 1 58 58 ASP C C 13 173.780 0.050 . 1 . . . . 58 D C . 17203 1 593 . 1 1 58 58 ASP CA C 13 58.040 0.050 . 1 . . . . 58 D CA . 17203 1 594 . 1 1 58 58 ASP CB C 13 40.030 0.050 . 1 . . . . 58 D CB . 17203 1 595 . 1 1 58 58 ASP N N 15 121.730 0.047 . 1 . . . . 58 D N . 17203 1 596 . 1 1 59 59 ASP H H 1 8.590 0.002 . 1 . . . . 59 D H . 17203 1 597 . 1 1 59 59 ASP HA H 1 4.310 0.050 . 1 . . . . 59 D HA . 17203 1 598 . 1 1 59 59 ASP HB3 H 1 2.620 0.050 . 2 . . . . 59 D HB3 . 17203 1 599 . 1 1 59 59 ASP C C 13 173.830 0.050 . 1 . . . . 59 D C . 17203 1 600 . 1 1 59 59 ASP CA C 13 56.100 0.050 . 1 . . . . 59 D CA . 17203 1 601 . 1 1 59 59 ASP CB C 13 39.300 0.050 . 1 . . . . 59 D CB . 17203 1 602 . 1 1 59 59 ASP N N 15 115.728 0.047 . 1 . . . . 59 D N . 17203 1 603 . 1 1 60 60 ALA H H 1 7.262 0.001 . 1 . . . . 60 A H . 17203 1 604 . 1 1 60 60 ALA HA H 1 4.139 0.050 . 1 . . . . 60 A HA . 17203 1 605 . 1 1 60 60 ALA HB1 H 1 1.170 0.050 . 1 . . . . 60 A QB . 17203 1 606 . 1 1 60 60 ALA HB2 H 1 1.170 0.050 . 1 . . . . 60 A QB . 17203 1 607 . 1 1 60 60 ALA HB3 H 1 1.170 0.050 . 1 . . . . 60 A QB . 17203 1 608 . 1 1 60 60 ALA C C 13 176.100 0.050 . 1 . . . . 60 A C . 17203 1 609 . 1 1 60 60 ALA CA C 13 53.780 0.050 . 1 . . . . 60 A CA . 17203 1 610 . 1 1 60 60 ALA CB C 13 19.220 0.050 . 1 . . . . 60 A CB . 17203 1 611 . 1 1 60 60 ALA N N 15 122.620 0.025 . 1 . . . . 60 A N . 17203 1 612 . 1 1 61 61 ALA H H 1 8.369 0.001 . 1 . . . . 61 A H . 17203 1 613 . 1 1 61 61 ALA HA H 1 4.590 0.050 . 1 . . . . 61 A HA . 17203 1 614 . 1 1 61 61 ALA HB1 H 1 1.350 0.050 . 1 . . . . 61 A QB . 17203 1 615 . 1 1 61 61 ALA HB2 H 1 1.350 0.050 . 1 . . . . 61 A QB . 17203 1 616 . 1 1 61 61 ALA HB3 H 1 1.350 0.050 . 1 . . . . 61 A QB . 17203 1 617 . 1 1 61 61 ALA C C 13 175.320 0.050 . 1 . . . . 61 A C . 17203 1 618 . 1 1 61 61 ALA CA C 13 55.350 0.050 . 1 . . . . 61 A CA . 17203 1 619 . 1 1 61 61 ALA CB C 13 18.160 0.050 . 1 . . . . 61 A CB . 17203 1 620 . 1 1 61 61 ALA N N 15 121.470 0.053 . 1 . . . . 61 A N . 17203 1 621 . 1 1 62 62 GLU H H 1 7.401 0.001 . 1 . . . . 62 E H . 17203 1 622 . 1 1 62 62 GLU HA H 1 4.040 0.050 . 1 . . . . 62 E HA . 17203 1 623 . 1 1 62 62 GLU HB3 H 1 2.060 0.050 . 2 . . . . 62 E HB3 . 17203 1 624 . 1 1 62 62 GLU HG3 H 1 2.310 0.050 . 2 . . . . 62 E HG3 . 17203 1 625 . 1 1 62 62 GLU C C 13 173.020 0.050 . 1 . . . . 62 E C . 17203 1 626 . 1 1 62 62 GLU CA C 13 58.290 0.050 . 1 . . . . 62 E CA . 17203 1 627 . 1 1 62 62 GLU CB C 13 29.500 0.050 . 1 . . . . 62 E CB . 17203 1 628 . 1 1 62 62 GLU CG C 13 36.110 0.050 . 1 . . . . 62 E CG . 17203 1 629 . 1 1 62 62 GLU N N 15 112.990 0.043 . 1 . . . . 62 E N . 17203 1 630 . 1 1 63 63 THR H H 1 7.460 0.004 . 1 . . . . 63 T H . 17203 1 631 . 1 1 63 63 THR HA H 1 4.350 0.050 . 1 . . . . 63 T HA . 17203 1 632 . 1 1 63 63 THR HB H 1 4.102 0.050 . 1 . . . . 63 T HB . 17203 1 633 . 1 1 63 63 THR HG21 H 1 1.283 0.050 . 1 . . . . 63 T QG2 . 17203 1 634 . 1 1 63 63 THR HG22 H 1 1.283 0.050 . 1 . . . . 63 T QG2 . 17203 1 635 . 1 1 63 63 THR HG23 H 1 1.283 0.050 . 1 . . . . 63 T QG2 . 17203 1 636 . 1 1 63 63 THR C C 13 170.190 0.050 . 1 . . . . 63 T C . 17203 1 637 . 1 1 63 63 THR CA C 13 61.540 0.050 . 1 . . . . 63 T CA . 17203 1 638 . 1 1 63 63 THR CB C 13 69.550 0.050 . 1 . . . . 63 T CB . 17203 1 639 . 1 1 63 63 THR CG2 C 13 21.480 0.050 . 1 . . . . 63 T CG2 . 17203 1 640 . 1 1 63 63 THR N N 15 105.737 0.046 . 1 . . . . 63 T N . 17203 1 641 . 1 1 64 64 ILE H H 1 7.423 0.001 . 1 . . . . 64 I H . 17203 1 642 . 1 1 64 64 ILE HA H 1 4.121 0.050 . 1 . . . . 64 I HA . 17203 1 643 . 1 1 64 64 ILE HB H 1 1.943 0.050 . 1 . . . . 64 I HB . 17203 1 644 . 1 1 64 64 ILE HD11 H 1 0.336 0.050 . 1 . . . . 64 I QD1 . 17203 1 645 . 1 1 64 64 ILE HD12 H 1 0.336 0.050 . 1 . . . . 64 I QD1 . 17203 1 646 . 1 1 64 64 ILE HD13 H 1 0.336 0.050 . 1 . . . . 64 I QD1 . 17203 1 647 . 1 1 64 64 ILE HG12 H 1 0.650 0.050 . 2 . . . . 64 I HG12 . 17203 1 648 . 1 1 64 64 ILE HG21 H 1 0.980 0.050 . 1 . . . . 64 I HG21 . 17203 1 649 . 1 1 64 64 ILE HG22 H 1 0.980 0.050 . 1 . . . . 64 I HG21 . 17203 1 650 . 1 1 64 64 ILE HG23 H 1 0.980 0.050 . 1 . . . . 64 I HG21 . 17203 1 651 . 1 1 64 64 ILE C C 13 169.080 0.050 . 1 . . . . 64 I C . 17203 1 652 . 1 1 64 64 ILE CA C 13 61.590 0.050 . 1 . . . . 64 I CA . 17203 1 653 . 1 1 64 64 ILE CB C 13 36.400 0.050 . 1 . . . . 64 I CB . 17203 1 654 . 1 1 64 64 ILE CD1 C 13 12.660 0.050 . 1 . . . . 64 I CD1 . 17203 1 655 . 1 1 64 64 ILE CG1 C 13 27.090 0.050 . 1 . . . . 64 I CG1 . 17203 1 656 . 1 1 64 64 ILE CG2 C 13 17.800 0.050 . 1 . . . . 64 I CG2 . 17203 1 657 . 1 1 64 64 ILE N N 15 124.641 0.026 . 1 . . . . 64 I N . 17203 1 658 . 1 1 65 65 LEU H H 1 8.500 0.002 . 1 . . . . 65 L H . 17203 1 659 . 1 1 65 65 LEU HA H 1 4.700 0.050 . 1 . . . . 65 L HA . 17203 1 660 . 1 1 65 65 LEU HB2 H 1 1.970 0.050 . 2 . . . . 65 L HB2 . 17203 1 661 . 1 1 65 65 LEU HB3 H 1 1.590 0.050 . 2 . . . . 65 L HB3 . 17203 1 662 . 1 1 65 65 LEU HD11 H 1 0.950 0.050 . 2 . . . . 65 L HD11 . 17203 1 663 . 1 1 65 65 LEU HD12 H 1 0.950 0.050 . 2 . . . . 65 L HD11 . 17203 1 664 . 1 1 65 65 LEU HD13 H 1 0.950 0.050 . 2 . . . . 65 L HD11 . 17203 1 665 . 1 1 65 65 LEU HD21 H 1 0.873 0.050 . 2 . . . . 65 L HD21 . 17203 1 666 . 1 1 65 65 LEU HD22 H 1 0.873 0.050 . 2 . . . . 65 L HD21 . 17203 1 667 . 1 1 65 65 LEU HD23 H 1 0.873 0.050 . 2 . . . . 65 L HD21 . 17203 1 668 . 1 1 65 65 LEU HG H 1 1.610 0.050 . 1 . . . . 65 L HG . 17203 1 669 . 1 1 65 65 LEU C C 13 174.190 0.050 . 1 . . . . 65 L C . 17203 1 670 . 1 1 65 65 LEU CA C 13 55.850 0.050 . 1 . . . . 65 L CA . 17203 1 671 . 1 1 65 65 LEU CB C 13 43.440 0.050 . 1 . . . . 65 L CB . 17203 1 672 . 1 1 65 65 LEU CD1 C 13 25.160 0.050 . 2 . . . . 65 L CD1 . 17203 1 673 . 1 1 65 65 LEU CD2 C 13 22.560 0.050 . 2 . . . . 65 L CD2 . 17203 1 674 . 1 1 65 65 LEU CG C 13 27.200 0.050 . 1 . . . . 65 L CG . 17203 1 675 . 1 1 65 65 LEU N N 15 126.224 0.025 . 1 . . . . 65 L N . 17203 1 676 . 1 1 66 66 THR H H 1 8.291 0.003 . 1 . . . . 66 T H . 17203 1 677 . 1 1 66 66 THR HA H 1 4.990 0.050 . 1 . . . . 66 T HA . 17203 1 678 . 1 1 66 66 THR HB H 1 4.250 0.050 . 1 . . . . 66 T HB . 17203 1 679 . 1 1 66 66 THR HG21 H 1 0.970 0.050 . 1 . . . . 66 T HG21 . 17203 1 680 . 1 1 66 66 THR HG22 H 1 0.970 0.050 . 1 . . . . 66 T HG21 . 17203 1 681 . 1 1 66 66 THR HG23 H 1 0.970 0.050 . 1 . . . . 66 T HG21 . 17203 1 682 . 1 1 66 66 THR C C 13 170.170 0.050 . 1 . . . . 66 T C . 17203 1 683 . 1 1 66 66 THR CA C 13 58.290 0.050 . 1 . . . . 66 T CA . 17203 1 684 . 1 1 66 66 THR CB C 13 73.990 0.050 . 1 . . . . 66 T CB . 17203 1 685 . 1 1 66 66 THR CG2 C 13 21.160 0.050 . 1 . . . . 66 T CG2 . 17203 1 686 . 1 1 66 66 THR N N 15 109.720 0.031 . 1 . . . . 66 T N . 17203 1 687 . 1 1 67 67 VAL H H 1 7.510 0.002 . 1 . . . . 67 V H . 17203 1 688 . 1 1 67 67 VAL HA H 1 4.000 0.050 . 1 . . . . 67 V HA . 17203 1 689 . 1 1 67 67 VAL HB H 1 2.280 0.050 . 1 . . . . 67 V HB . 17203 1 690 . 1 1 67 67 VAL HG11 H 1 0.860 0.050 . 1 . . . . 67 V QG1 . 17203 1 691 . 1 1 67 67 VAL HG12 H 1 0.860 0.050 . 1 . . . . 67 V QG1 . 17203 1 692 . 1 1 67 67 VAL HG13 H 1 0.860 0.050 . 1 . . . . 67 V QG1 . 17203 1 693 . 1 1 67 67 VAL HG21 H 1 0.740 0.050 . 1 . . . . 67 V QG2 . 17203 1 694 . 1 1 67 67 VAL HG22 H 1 0.740 0.050 . 1 . . . . 67 V QG2 . 17203 1 695 . 1 1 67 67 VAL HG23 H 1 0.740 0.050 . 1 . . . . 67 V QG2 . 17203 1 696 . 1 1 67 67 VAL C C 13 174.080 0.050 . 1 . . . . 67 V C . 17203 1 697 . 1 1 67 67 VAL CA C 13 67.110 0.050 . 1 . . . . 67 V CA . 17203 1 698 . 1 1 67 67 VAL CB C 13 31.710 0.050 . 1 . . . . 67 V CB . 17203 1 699 . 1 1 67 67 VAL CG1 C 13 20.600 0.050 . 2 . . . . 67 V CG1 . 17203 1 700 . 1 1 67 67 VAL CG2 C 13 19.200 0.050 . 2 . . . . 67 V CG2 . 17203 1 701 . 1 1 67 67 VAL N N 15 118.941 0.050 . 1 . . . . 67 V N . 17203 1 702 . 1 1 68 68 GLY H H 1 9.148 0.001 . 1 . . . . 68 G H . 17203 1 703 . 1 1 68 68 GLY HA2 H 1 3.710 0.050 . 2 . . . . 68 G HA2 . 17203 1 704 . 1 1 68 68 GLY HA3 H 1 3.910 0.050 . 2 . . . . 68 G HA3 . 17203 1 705 . 1 1 68 68 GLY C C 13 172.180 0.050 . 1 . . . . 68 G C . 17203 1 706 . 1 1 68 68 GLY CA C 13 47.210 0.050 . 1 . . . . 68 G CA . 17203 1 707 . 1 1 68 68 GLY N N 15 106.659 0.040 . 1 . . . . 68 G N . 17203 1 708 . 1 1 69 69 ASP H H 1 8.104 0.004 . 1 . . . . 69 D H . 17203 1 709 . 1 1 69 69 ASP HA H 1 4.061 0.050 . 1 . . . . 69 D HA . 17203 1 710 . 1 1 69 69 ASP HB2 H 1 2.840 0.050 . 2 . . . . 69 D HB2 . 17203 1 711 . 1 1 69 69 ASP HB3 H 1 3.220 0.050 . 2 . . . . 69 D HB3 . 17203 1 712 . 1 1 69 69 ASP C C 13 174.910 0.050 . 1 . . . . 69 D C . 17203 1 713 . 1 1 69 69 ASP CA C 13 57.510 0.050 . 1 . . . . 69 D CA . 17203 1 714 . 1 1 69 69 ASP CB C 13 42.080 0.050 . 1 . . . . 69 D CB . 17203 1 715 . 1 1 69 69 ASP N N 15 121.613 0.032 . 1 . . . . 69 D N . 17203 1 716 . 1 1 70 70 ALA H H 1 7.860 0.001 . 1 . . . . 70 A H . 17203 1 717 . 1 1 70 70 ALA HA H 1 3.870 0.050 . 1 . . . . 70 A HA . 17203 1 718 . 1 1 70 70 ALA HB1 H 1 1.330 0.050 . 1 . . . . 70 A QB . 17203 1 719 . 1 1 70 70 ALA HB2 H 1 1.330 0.050 . 1 . . . . 70 A QB . 17203 1 720 . 1 1 70 70 ALA HB3 H 1 1.330 0.050 . 1 . . . . 70 A QB . 17203 1 721 . 1 1 70 70 ALA C C 13 173.570 0.050 . 1 . . . . 70 A C . 17203 1 722 . 1 1 70 70 ALA CA C 13 55.820 0.050 . 1 . . . . 70 A CA . 17203 1 723 . 1 1 70 70 ALA CB C 13 17.470 0.050 . 1 . . . . 70 A CB . 17203 1 724 . 1 1 70 70 ALA N N 15 123.637 0.029 . 1 . . . . 70 A N . 17203 1 725 . 1 1 71 71 VAL H H 1 7.980 0.002 . 1 . . . . 71 V H . 17203 1 726 . 1 1 71 71 VAL HA H 1 3.023 0.050 . 1 . . . . 71 V HA . 17203 1 727 . 1 1 71 71 VAL HB H 1 2.176 0.050 . 1 . . . . 71 V HB . 17203 1 728 . 1 1 71 71 VAL HG11 H 1 0.910 0.050 . 1 . . . . 71 V QG1 . 17203 1 729 . 1 1 71 71 VAL HG12 H 1 0.910 0.050 . 1 . . . . 71 V QG1 . 17203 1 730 . 1 1 71 71 VAL HG13 H 1 0.910 0.050 . 1 . . . . 71 V QG1 . 17203 1 731 . 1 1 71 71 VAL HG21 H 1 0.804 0.050 . 1 . . . . 71 V QG2 . 17203 1 732 . 1 1 71 71 VAL HG22 H 1 0.804 0.050 . 1 . . . . 71 V QG2 . 17203 1 733 . 1 1 71 71 VAL HG23 H 1 0.804 0.050 . 1 . . . . 71 V QG2 . 17203 1 734 . 1 1 71 71 VAL C C 13 172.720 0.050 . 1 . . . . 71 V C . 17203 1 735 . 1 1 71 71 VAL CA C 13 66.520 0.050 . 1 . . . . 71 V CA . 17203 1 736 . 1 1 71 71 VAL CB C 13 31.740 0.050 . 1 . . . . 71 V CB . 17203 1 737 . 1 1 71 71 VAL CG1 C 13 22.540 0.050 . 2 . . . . 71 V CG1 . 17203 1 738 . 1 1 71 71 VAL CG2 C 13 20.930 0.050 . 2 . . . . 71 V CG2 . 17203 1 739 . 1 1 71 71 VAL N N 15 117.191 0.035 . 1 . . . . 71 V N . 17203 1 740 . 1 1 72 72 LYS H H 1 7.990 0.002 . 1 . . . . 72 K H . 17203 1 741 . 1 1 72 72 LYS HA H 1 3.980 0.050 . 1 . . . . 72 K HA . 17203 1 742 . 1 1 72 72 LYS HB2 H 1 1.830 0.050 . 2 . . . . 72 K HB2 . 17203 1 743 . 1 1 72 72 LYS HB3 H 1 1.490 0.050 . 2 . . . . 72 K HB3 . 17203 1 744 . 1 1 72 72 LYS HD2 H 1 1.440 0.050 . 2 . . . . 72 K HD2 . 17203 1 745 . 1 1 72 72 LYS CA C 13 59.630 0.050 . 1 . . . . 72 K CA . 17203 1 746 . 1 1 72 72 LYS CB C 13 32.610 0.050 . 1 . . . . 72 K CB . 17203 1 747 . 1 1 72 72 LYS CD C 13 29.350 0.050 . 1 . . . . 72 K CD . 17203 1 748 . 1 1 72 72 LYS CE C 13 42.120 0.050 . 1 . . . . 72 K CE . 17203 1 749 . 1 1 72 72 LYS CG C 13 24.970 0.050 . 1 . . . . 72 K CG . 17203 1 750 . 1 1 72 72 LYS N N 15 115.890 0.028 . 1 . . . . 72 K N . 17203 1 751 . 1 1 73 73 PHE H H 1 8.168 0.001 . 1 . . . . 73 F H . 17203 1 752 . 1 1 73 73 PHE HA H 1 3.880 0.050 . 1 . . . . 73 F HA . 17203 1 753 . 1 1 73 73 PHE HB2 H 1 2.970 0.050 . 2 . . . . 73 F HB2 . 17203 1 754 . 1 1 73 73 PHE HB3 H 1 3.170 0.050 . 2 . . . . 73 F HB3 . 17203 1 755 . 1 1 73 73 PHE HD1 H 1 6.970 0.050 . 3 . . . . 73 F HD1 . 17203 1 756 . 1 1 73 73 PHE HE1 H 1 7.027 0.050 . 3 . . . . 73 F HE1 . 17203 1 757 . 1 1 73 73 PHE HZ H 1 6.870 0.050 . 1 . . . . 73 F HZ . 17203 1 758 . 1 1 73 73 PHE C C 13 173.570 0.050 . 1 . . . . 73 F C . 17203 1 759 . 1 1 73 73 PHE CA C 13 62.020 0.050 . 1 . . . . 73 F CA . 17203 1 760 . 1 1 73 73 PHE CB C 13 40.130 0.050 . 1 . . . . 73 F CB . 17203 1 761 . 1 1 73 73 PHE N N 15 120.312 0.044 . 1 . . . . 73 F N . 17203 1 762 . 1 1 74 74 ILE H H 1 8.263 0.002 . 1 . . . . 74 I H . 17203 1 763 . 1 1 74 74 ILE HA H 1 3.180 0.050 . 1 . . . . 74 I HA . 17203 1 764 . 1 1 74 74 ILE HB H 1 1.280 0.050 . 1 . . . . 74 I HB . 17203 1 765 . 1 1 74 74 ILE HD11 H 1 -0.069 0.050 . 1 . . . . 74 I QD1 . 17203 1 766 . 1 1 74 74 ILE HD12 H 1 -0.069 0.050 . 1 . . . . 74 I QD1 . 17203 1 767 . 1 1 74 74 ILE HD13 H 1 -0.069 0.050 . 1 . . . . 74 I QD1 . 17203 1 768 . 1 1 74 74 ILE HG12 H 1 0.597 0.050 . 2 . . . . 74 I HG12 . 17203 1 769 . 1 1 74 74 ILE HG21 H 1 -0.110 0.050 . 1 . . . . 74 I QG2 . 17203 1 770 . 1 1 74 74 ILE HG22 H 1 -0.110 0.050 . 1 . . . . 74 I QG2 . 17203 1 771 . 1 1 74 74 ILE HG23 H 1 -0.110 0.050 . 1 . . . . 74 I QG2 . 17203 1 772 . 1 1 74 74 ILE C C 13 174.150 0.050 . 1 . . . . 74 I C . 17203 1 773 . 1 1 74 74 ILE CA C 13 65.280 0.050 . 1 . . . . 74 I CA . 17203 1 774 . 1 1 74 74 ILE CB C 13 37.520 0.050 . 1 . . . . 74 I CB . 17203 1 775 . 1 1 74 74 ILE CD1 C 13 13.270 0.050 . 1 . . . . 74 I CD1 . 17203 1 776 . 1 1 74 74 ILE CG1 C 13 29.540 0.050 . 1 . . . . 74 I CG1 . 17203 1 777 . 1 1 74 74 ILE CG2 C 13 16.730 0.050 . 1 . . . . 74 I CG2 . 17203 1 778 . 1 1 74 74 ILE N N 15 119.802 0.046 . 1 . . . . 74 I N . 17203 1 779 . 1 1 75 75 ASP H H 1 8.438 0.002 . 1 . . . . 75 D H . 17203 1 780 . 1 1 75 75 ASP HA H 1 4.347 0.050 . 1 . . . . 75 D HA . 17203 1 781 . 1 1 75 75 ASP HB3 H 1 2.550 0.050 . 2 . . . . 75 D HB3 . 17203 1 782 . 1 1 75 75 ASP C C 13 174.390 0.050 . 1 . . . . 75 D C . 17203 1 783 . 1 1 75 75 ASP CA C 13 57.590 0.050 . 1 . . . . 75 D CA . 17203 1 784 . 1 1 75 75 ASP CB C 13 40.180 0.050 . 1 . . . . 75 D CB . 17203 1 785 . 1 1 75 75 ASP N N 15 120.029 0.043 . 1 . . . . 75 D N . 17203 1 786 . 1 1 76 76 LYS H H 1 7.314 0.001 . 1 . . . . 76 K H . 17203 1 787 . 1 1 76 76 LYS HA H 1 4.751 0.050 . 1 . . . . 76 K HA . 17203 1 788 . 1 1 76 76 LYS HB2 H 1 2.022 0.050 . 2 . . . . 76 K HB2 . 17203 1 789 . 1 1 76 76 LYS HB3 H 1 1.630 0.050 . 2 . . . . 76 K HB3 . 17203 1 790 . 1 1 76 76 LYS HE2 H 1 3.011 0.050 . 2 . . . . 76 K HE2 . 17203 1 791 . 1 1 76 76 LYS HE3 H 1 3.201 0.050 . 2 . . . . 76 K HE3 . 17203 1 792 . 1 1 76 76 LYS HG3 H 1 1.651 0.050 . 2 . . . . 76 K HG3 . 17203 1 793 . 1 1 76 76 LYS C C 13 174.030 0.050 . 1 . . . . 76 K C . 17203 1 794 . 1 1 76 76 LYS CA C 13 58.550 0.050 . 1 . . . . 76 K CA . 17203 1 795 . 1 1 76 76 LYS CB C 13 32.120 0.050 . 1 . . . . 76 K CB . 17203 1 796 . 1 1 76 76 LYS CE C 13 42.130 0.050 . 1 . . . . 76 K CE . 17203 1 797 . 1 1 76 76 LYS N N 15 119.576 0.051 . 1 . . . . 76 K N . 17203 1 798 . 1 1 77 77 ALA H H 1 7.840 0.001 . 1 . . . . 77 A H . 17203 1 799 . 1 1 77 77 ALA HA H 1 4.080 0.050 . 1 . . . . 77 A HA . 17203 1 800 . 1 1 77 77 ALA HB1 H 1 1.220 0.050 . 1 . . . . 77 A QB . 17203 1 801 . 1 1 77 77 ALA HB2 H 1 1.220 0.050 . 1 . . . . 77 A QB . 17203 1 802 . 1 1 77 77 ALA HB3 H 1 1.220 0.050 . 1 . . . . 77 A QB . 17203 1 803 . 1 1 77 77 ALA C C 13 174.020 0.050 . 1 . . . . 77 A C . 17203 1 804 . 1 1 77 77 ALA CA C 13 53.560 0.050 . 1 . . . . 77 A CA . 17203 1 805 . 1 1 77 77 ALA CB C 13 19.020 0.050 . 1 . . . . 77 A CB . 17203 1 806 . 1 1 77 77 ALA N N 15 121.120 0.026 . 1 . . . . 77 A N . 17203 1 807 . 1 1 78 78 SER H H 1 7.627 0.001 . 1 . . . . 78 S H . 17203 1 808 . 1 1 78 78 SER HA H 1 4.400 0.050 . 1 . . . . 78 S HA . 17203 1 809 . 1 1 78 78 SER HB3 H 1 3.910 0.050 . 2 . . . . 78 S HB3 . 17203 1 810 . 1 1 78 78 SER C C 13 168.940 0.050 . 1 . . . . 78 S C . 17203 1 811 . 1 1 78 78 SER CA C 13 58.770 0.050 . 1 . . . . 78 S CA . 17203 1 812 . 1 1 78 78 SER CB C 13 64.250 0.050 . 1 . . . . 78 S CB . 17203 1 813 . 1 1 78 78 SER N N 15 112.890 0.031 . 1 . . . . 78 S N . 17203 1 814 . 1 1 79 79 ALA H H 1 7.470 0.002 . 1 . . . . 79 A H . 17203 1 815 . 1 1 79 79 ALA HA H 1 4.080 0.050 . 1 . . . . 79 A HA . 17203 1 816 . 1 1 79 79 ALA HB1 H 1 1.370 0.050 . 1 . . . . 79 A QB . 17203 1 817 . 1 1 79 79 ALA HB2 H 1 1.370 0.050 . 1 . . . . 79 A QB . 17203 1 818 . 1 1 79 79 ALA HB3 H 1 1.370 0.050 . 1 . . . . 79 A QB . 17203 1 819 . 1 1 79 79 ALA CA C 13 54.150 0.050 . 1 . . . . 79 A CA . 17203 1 820 . 1 1 79 79 ALA CB C 13 19.950 0.050 . 1 . . . . 79 A CB . 17203 1 821 . 1 1 79 79 ALA N N 15 130.672 0.034 . 1 . . . . 79 A N . 17203 1 stop_ save_