data_18606 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18606 _Entry.Title ; Solution structure of anti-CRISPR protein Acr30-35 from Pseudomonas aeruginosa Phage JBD30 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-22 _Entry.Accession_date 2012-07-22 _Entry.Last_release_date 2013-02-14 _Entry.Original_release_date 2013-02-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Karen Maxwell . L. . 18606 2 Joe Bondy-Denomy . . . 18606 3 Alan Davidson . R. . 18606 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18606 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID anti-CRISPR . 18606 CRISPR . 18606 Phage . 18606 'Pseudomonas aeruginosa' . 18606 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18606 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 239 18606 '15N chemical shifts' 75 18606 '1H chemical shifts' 509 18606 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 . . 2013-02-14 2012-07-22 original author . 18606 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LW5 'BMRB Entry Tracking System' 18606 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18606 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23242138 _Citation.Full_citation . _Citation.Title 'Bacteriophage genes that inactivate the CRISPR/Cas bacterial immune system.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 493 _Citation.Journal_issue 7432 _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 429 _Citation.Page_last 432 _Citation.Year 2013 _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 Joe Bondy-Denomy . . . 18606 1 2 April Pawluk . . . 18606 1 3 Karen Maxwell . L. . 18606 1 4 Alan Davidson . R. . 18606 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18606 _Assembly.ID 1 _Assembly.Name 'anti-CRISPR protein Acr30-35' _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 'anti-CRISPR protein Acr30-35' 1 $entity A . yes native no no . . . 18606 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18606 _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 ; GMKFIKYLSTAHLNYMNIAV YENGSKIKARVENVVNGKSV GARDFDSTEQLESWFYGLPG SGLGRIENAMNEISRRENP ; _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 8825.006 _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 2LW5 . "Solution Structure Of Anti-crispr Protein Acr30-35 From Pseudomonas Aeruginosa Phage Jbd30" . . . . . 100.00 79 100.00 100.00 1.20e-49 . . . . 18606 1 2 no DBJ BAR65419 . "hypothetical protein PA8380_05600 [Pseudomonas aeruginosa]" . . . . . 98.73 78 100.00 100.00 6.89e-49 . . . . 18606 1 3 no EMBL CDM55208 . "hypothetical protein PAWS394_6402 [Pseudomonas aeruginosa WS394]" . . . . . 98.73 78 98.72 100.00 3.23e-48 . . . . 18606 1 4 no EMBL CRN29922 . "hypothetical protein PAERUG_P12_London_17_VIM_2_11_09_00956 [Pseudomonas aeruginosa]" . . . . . 98.73 78 98.72 100.00 3.23e-48 . . . . 18606 1 5 no EMBL CRN44629 . "hypothetical protein PAERUG_E8_London_17_VIM_2_04_13_00652 [Pseudomonas aeruginosa]" . . . . . 98.73 78 98.72 100.00 3.23e-48 . . . . 18606 1 6 no EMBL CRN56640 . "hypothetical protein PAERUG_E4_London_17_VIM_2_03_09_03570 [Pseudomonas aeruginosa]" . . . . . 98.73 78 98.72 100.00 3.23e-48 . . . . 18606 1 7 no EMBL CRN59456 . "hypothetical protein PAERUG_E9_London_17_VIM_2_04_13_03359 [Pseudomonas aeruginosa]" . . . . . 98.73 78 98.72 100.00 3.23e-48 . . . . 18606 1 8 no GB AFE86461 . "hypothetical protein PPMP42_32 [Pseudomonas phage MP42]" . . . . . 81.01 64 100.00 100.00 2.24e-37 . . . . 18606 1 9 no GB AFQ21949 . "hypothetical protein JBD30_035 [Pseudomonas phage JBD30]" . . . . . 98.73 78 100.00 100.00 6.89e-49 . . . . 18606 1 10 no GB ERX38869 . "hypothetical protein Q011_02692 [Pseudomonas aeruginosa 6077]" . . . . . 98.73 78 100.00 100.00 6.89e-49 . . . . 18606 1 11 no GB EZO98398 . "hypothetical protein V554_02116 [Pseudomonas aeruginosa BWH053]" . . . . . 98.73 78 100.00 100.00 6.89e-49 . . . . 18606 1 12 no REF WP_016068276 . "hypothetical protein [Pseudomonas aeruginosa]" . . . . . 98.73 78 100.00 100.00 6.89e-49 . . . . 18606 1 13 no REF WP_033975723 . "hypothetical protein [Pseudomonas aeruginosa]" . . . . . 98.73 78 98.72 100.00 3.23e-48 . . . . 18606 1 14 no REF YP_006560529 . "hypothetical protein PPMP42_32 [Pseudomonas phage MP42]" . . . . . 81.01 64 100.00 100.00 2.24e-37 . . . . 18606 1 15 no REF YP_007392342 . "hypothetical protein JBD30_035 [Pseudomonas phage JBD30]" . . . . . 98.73 78 100.00 100.00 6.89e-49 . . . . 18606 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 . GLY . 18606 1 2 1 MET . 18606 1 3 2 LYS . 18606 1 4 3 PHE . 18606 1 5 4 ILE . 18606 1 6 5 LYS . 18606 1 7 6 TYR . 18606 1 8 7 LEU . 18606 1 9 8 SER . 18606 1 10 9 THR . 18606 1 11 10 ALA . 18606 1 12 11 HIS . 18606 1 13 12 LEU . 18606 1 14 13 ASN . 18606 1 15 14 TYR . 18606 1 16 15 MET . 18606 1 17 16 ASN . 18606 1 18 17 ILE . 18606 1 19 18 ALA . 18606 1 20 19 VAL . 18606 1 21 20 TYR . 18606 1 22 21 GLU . 18606 1 23 22 ASN . 18606 1 24 23 GLY . 18606 1 25 24 SER . 18606 1 26 25 LYS . 18606 1 27 26 ILE . 18606 1 28 27 LYS . 18606 1 29 28 ALA . 18606 1 30 29 ARG . 18606 1 31 30 VAL . 18606 1 32 31 GLU . 18606 1 33 32 ASN . 18606 1 34 33 VAL . 18606 1 35 34 VAL . 18606 1 36 35 ASN . 18606 1 37 36 GLY . 18606 1 38 37 LYS . 18606 1 39 38 SER . 18606 1 40 39 VAL . 18606 1 41 40 GLY . 18606 1 42 41 ALA . 18606 1 43 42 ARG . 18606 1 44 43 ASP . 18606 1 45 44 PHE . 18606 1 46 45 ASP . 18606 1 47 46 SER . 18606 1 48 47 THR . 18606 1 49 48 GLU . 18606 1 50 49 GLN . 18606 1 51 50 LEU . 18606 1 52 51 GLU . 18606 1 53 52 SER . 18606 1 54 53 TRP . 18606 1 55 54 PHE . 18606 1 56 55 TYR . 18606 1 57 56 GLY . 18606 1 58 57 LEU . 18606 1 59 58 PRO . 18606 1 60 59 GLY . 18606 1 61 60 SER . 18606 1 62 61 GLY . 18606 1 63 62 LEU . 18606 1 64 63 GLY . 18606 1 65 64 ARG . 18606 1 66 65 ILE . 18606 1 67 66 GLU . 18606 1 68 67 ASN . 18606 1 69 68 ALA . 18606 1 70 69 MET . 18606 1 71 70 ASN . 18606 1 72 71 GLU . 18606 1 73 72 ILE . 18606 1 74 73 SER . 18606 1 75 74 ARG . 18606 1 76 75 ARG . 18606 1 77 76 GLU . 18606 1 78 77 ASN . 18606 1 79 78 PRO . 18606 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 . GLY 1 1 18606 1 . MET 2 2 18606 1 . LYS 3 3 18606 1 . PHE 4 4 18606 1 . ILE 5 5 18606 1 . LYS 6 6 18606 1 . TYR 7 7 18606 1 . LEU 8 8 18606 1 . SER 9 9 18606 1 . THR 10 10 18606 1 . ALA 11 11 18606 1 . HIS 12 12 18606 1 . LEU 13 13 18606 1 . ASN 14 14 18606 1 . TYR 15 15 18606 1 . MET 16 16 18606 1 . ASN 17 17 18606 1 . ILE 18 18 18606 1 . ALA 19 19 18606 1 . VAL 20 20 18606 1 . TYR 21 21 18606 1 . GLU 22 22 18606 1 . ASN 23 23 18606 1 . GLY 24 24 18606 1 . SER 25 25 18606 1 . LYS 26 26 18606 1 . ILE 27 27 18606 1 . LYS 28 28 18606 1 . ALA 29 29 18606 1 . ARG 30 30 18606 1 . VAL 31 31 18606 1 . GLU 32 32 18606 1 . ASN 33 33 18606 1 . VAL 34 34 18606 1 . VAL 35 35 18606 1 . ASN 36 36 18606 1 . GLY 37 37 18606 1 . LYS 38 38 18606 1 . SER 39 39 18606 1 . VAL 40 40 18606 1 . GLY 41 41 18606 1 . ALA 42 42 18606 1 . ARG 43 43 18606 1 . ASP 44 44 18606 1 . PHE 45 45 18606 1 . ASP 46 46 18606 1 . SER 47 47 18606 1 . THR 48 48 18606 1 . GLU 49 49 18606 1 . GLN 50 50 18606 1 . LEU 51 51 18606 1 . GLU 52 52 18606 1 . SER 53 53 18606 1 . TRP 54 54 18606 1 . PHE 55 55 18606 1 . TYR 56 56 18606 1 . GLY 57 57 18606 1 . LEU 58 58 18606 1 . PRO 59 59 18606 1 . GLY 60 60 18606 1 . SER 61 61 18606 1 . GLY 62 62 18606 1 . LEU 63 63 18606 1 . GLY 64 64 18606 1 . ARG 65 65 18606 1 . ILE 66 66 18606 1 . GLU 67 67 18606 1 . ASN 68 68 18606 1 . ALA 69 69 18606 1 . MET 70 70 18606 1 . ASN 71 71 18606 1 . GLU 72 72 18606 1 . ILE 73 73 18606 1 . SER 74 74 18606 1 . ARG 75 75 18606 1 . ARG 76 76 18606 1 . GLU 77 77 18606 1 . ASN 78 78 18606 1 . PRO 79 79 18606 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 18606 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 1223260 organism . 'Pseudomonas Bacteriophage JBD30' g-proteobacteria . . Bacteria . Pseudomonas 'Pseudomonas Bacteriophage JBD30' . . . . . . . . . . . . . . . . . . . . . 18606 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 18606 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET15b-TVL . . . 'pET15b with an N-terminal, TEV-cleavable 6-His tag' . . 18606 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18606 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18606 1 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 18606 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18606 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18606 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18606 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18606 2 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 18606 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18606 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 18606 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 18606 1 pH 6.8 . pH 18606 1 pressure 1 . atm 18606 1 temperature 273 . K 18606 1 stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18606 _Software.ID 1 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18606 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18606 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18606 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18606 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18606 2 'peak picking' 18606 2 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 18606 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18606 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18606 _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 Varian INOVA . 500 . . . 18606 1 2 spectrometer_2 Varian INOVA . 800 . . . 18606 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 18606 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18606 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18606 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18606 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18606 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18606 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18606 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18606 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18606 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18606 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18606 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18606 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18606 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18606 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 18606 _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 . . . . . . . . . 18606 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18606 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18606 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 18606 _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 3 '2D 1H-13C HSQC' . . . 18606 1 4 '3D HNCO' . . . 18606 1 5 '3D HNCACB' . . . 18606 1 6 '3D CBCA(CO)NH' . . . 18606 1 7 '3D H(CCO)NH' . . . 18606 1 8 '3D C(CO)NH' . . . 18606 1 9 '2D 1H-15N HSQC' . . . 18606 1 12 '3D 1H-13C NOESY aromatic' . . . 18606 1 13 '3D HCCH-TOCSY' . . . 18606 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 HA H 1 4.912 0.007 . . . . . A 1 MET HA . 18606 1 2 . 1 1 2 2 MET HB2 H 1 1.913 0.01 . . . . . A 1 MET HB . 18606 1 3 . 1 1 2 2 MET HB3 H 1 1.913 0.01 . . . . . A 1 MET HB . 18606 1 4 . 1 1 2 2 MET HG2 H 1 2.412 0.006 . . . . . A 1 MET HG2 . 18606 1 5 . 1 1 2 2 MET HG3 H 1 2.334 0.007 . . . . . A 1 MET HG3 . 18606 1 6 . 1 1 2 2 MET CA C 13 56.076 0.031 . . . . . A 1 MET CA . 18606 1 7 . 1 1 2 2 MET CB C 13 34.918 0.024 . . . . . A 1 MET CB . 18606 1 8 . 1 1 2 2 MET CG C 13 31.843 0.015 . . . . . A 1 MET CG . 18606 1 9 . 1 1 3 3 LYS H H 1 8.594 0.005 . . . . . A 2 LYS H . 18606 1 10 . 1 1 3 3 LYS HA H 1 4.778 0.007 . . . . . A 2 LYS HA . 18606 1 11 . 1 1 3 3 LYS HB2 H 1 1.919 0 . . . . . A 2 LYS HB2 . 18606 1 12 . 1 1 3 3 LYS HB3 H 1 1.843 0.002 . . . . . A 2 LYS HB3 . 18606 1 13 . 1 1 3 3 LYS HG2 H 1 1.502 0.007 . . . . . A 2 LYS HG2 . 18606 1 14 . 1 1 3 3 LYS HG3 H 1 1.336 0.001 . . . . . A 2 LYS HG3 . 18606 1 15 . 1 1 3 3 LYS HD2 H 1 1.701 0.004 . . . . . A 2 LYS HD . 18606 1 16 . 1 1 3 3 LYS HD3 H 1 1.701 0.004 . . . . . A 2 LYS HD . 18606 1 17 . 1 1 3 3 LYS HE2 H 1 2.969 0.007 . . . . . A 2 LYS HE . 18606 1 18 . 1 1 3 3 LYS HE3 H 1 2.969 0.007 . . . . . A 2 LYS HE . 18606 1 19 . 1 1 3 3 LYS CA C 13 55.361 0.002 . . . . . A 2 LYS CA . 18606 1 20 . 1 1 3 3 LYS CB C 13 35.09 0 . . . . . A 2 LYS CB . 18606 1 21 . 1 1 3 3 LYS CG C 13 24.724 0.026 . . . . . A 2 LYS CG . 18606 1 22 . 1 1 3 3 LYS CD C 13 29.514 0.016 . . . . . A 2 LYS CD . 18606 1 23 . 1 1 3 3 LYS N N 15 123.317 0.016 . . . . . A 2 LYS N . 18606 1 24 . 1 1 4 4 PHE H H 1 9.203 0.01 . . . . . A 3 PHE H . 18606 1 25 . 1 1 4 4 PHE HA H 1 3.723 0.002 . . . . . A 3 PHE HA . 18606 1 26 . 1 1 4 4 PHE HB2 H 1 3.007 0.001 . . . . . A 3 PHE HB2 . 18606 1 27 . 1 1 4 4 PHE HB3 H 1 2.759 0.004 . . . . . A 3 PHE HB3 . 18606 1 28 . 1 1 4 4 PHE HD1 H 1 6.455 0.001 . . . . . A 3 PHE HD1 . 18606 1 29 . 1 1 4 4 PHE HD2 H 1 6.455 0.001 . . . . . A 3 PHE HD2 . 18606 1 30 . 1 1 4 4 PHE HE1 H 1 6.633 0.089 . . . . . A 3 PHE HE1 . 18606 1 31 . 1 1 4 4 PHE HE2 H 1 6.633 0.089 . . . . . A 3 PHE HE2 . 18606 1 32 . 1 1 4 4 PHE HZ H 1 5.437 0 . . . . . A 3 PHE HZ . 18606 1 33 . 1 1 4 4 PHE CA C 13 59.648 0.085 . . . . . A 3 PHE CA . 18606 1 34 . 1 1 4 4 PHE CB C 13 39.137 0.015 . . . . . A 3 PHE CB . 18606 1 35 . 1 1 4 4 PHE CD2 C 13 131.936 0 . . . . . A 3 PHE CD2 . 18606 1 36 . 1 1 4 4 PHE CE1 C 13 130.164 0 . . . . . A 3 PHE CE1 . 18606 1 37 . 1 1 4 4 PHE CE2 C 13 130.164 0 . . . . . A 3 PHE CE2 . 18606 1 38 . 1 1 4 4 PHE CZ C 13 130.411 0 . . . . . A 3 PHE CZ . 18606 1 39 . 1 1 4 4 PHE N N 15 129.194 0.006 . . . . . A 3 PHE N . 18606 1 40 . 1 1 5 5 ILE H H 1 8.57 0.003 . . . . . A 4 ILE H . 18606 1 41 . 1 1 5 5 ILE HA H 1 3.831 0.004 . . . . . A 4 ILE HA . 18606 1 42 . 1 1 5 5 ILE HB H 1 1.183 0.003 . . . . . A 4 ILE HB . 18606 1 43 . 1 1 5 5 ILE HG12 H 1 1.024 0.002 . . . . . A 4 ILE HG12 . 18606 1 44 . 1 1 5 5 ILE HG13 H 1 1.435 0.004 . . . . . A 4 ILE HG13 . 18606 1 45 . 1 1 5 5 ILE HD11 H 1 0.628 0.002 . . . . . A 4 ILE HD1 . 18606 1 46 . 1 1 5 5 ILE HD12 H 1 0.628 0.002 . . . . . A 4 ILE HD1 . 18606 1 47 . 1 1 5 5 ILE HD13 H 1 0.628 0.002 . . . . . A 4 ILE HD1 . 18606 1 48 . 1 1 5 5 ILE CA C 13 62.352 0.067 . . . . . A 4 ILE CA . 18606 1 49 . 1 1 5 5 ILE CB C 13 39.485 0.019 . . . . . A 4 ILE CB . 18606 1 50 . 1 1 5 5 ILE CG1 C 13 26.754 0.019 . . . . . A 4 ILE CG1 . 18606 1 51 . 1 1 5 5 ILE CD1 C 13 16.771 0.012 . . . . . A 4 ILE CD1 . 18606 1 52 . 1 1 5 5 ILE N N 15 127.322 0.022 . . . . . A 4 ILE N . 18606 1 53 . 1 1 6 6 LYS H H 1 6.224 0.006 . . . . . A 5 LYS H . 18606 1 54 . 1 1 6 6 LYS HA H 1 4.003 0.002 . . . . . A 5 LYS HA . 18606 1 55 . 1 1 6 6 LYS HB2 H 1 1.867 0.002 . . . . . A 5 LYS HB2 . 18606 1 56 . 1 1 6 6 LYS HB3 H 1 1.658 0.005 . . . . . A 5 LYS HB3 . 18606 1 57 . 1 1 6 6 LYS HG2 H 1 0.672 0.015 . . . . . A 5 LYS HG2 . 18606 1 58 . 1 1 6 6 LYS HG3 H 1 0.459 0.006 . . . . . A 5 LYS HG3 . 18606 1 59 . 1 1 6 6 LYS HD2 H 1 1.436 0 . . . . . A 5 LYS HD . 18606 1 60 . 1 1 6 6 LYS HD3 H 1 1.436 0 . . . . . A 5 LYS HD . 18606 1 61 . 1 1 6 6 LYS HE2 H 1 2.594 0.001 . . . . . A 5 LYS HE . 18606 1 62 . 1 1 6 6 LYS HE3 H 1 2.594 0.001 . . . . . A 5 LYS HE . 18606 1 63 . 1 1 6 6 LYS CA C 13 55.569 0.025 . . . . . A 5 LYS CA . 18606 1 64 . 1 1 6 6 LYS CB C 13 32.76 0 . . . . . A 5 LYS CB . 18606 1 65 . 1 1 6 6 LYS CG C 13 22.481 0.002 . . . . . A 5 LYS CG . 18606 1 66 . 1 1 6 6 LYS N N 15 110.381 0.017 . . . . . A 5 LYS N . 18606 1 67 . 1 1 7 7 TYR H H 1 8.465 0.004 . . . . . A 6 TYR H . 18606 1 68 . 1 1 7 7 TYR HA H 1 5.574 0.014 . . . . . A 6 TYR HA . 18606 1 69 . 1 1 7 7 TYR HB2 H 1 3.204 0.002 . . . . . A 6 TYR HB2 . 18606 1 70 . 1 1 7 7 TYR HB3 H 1 2.769 0.002 . . . . . A 6 TYR HB3 . 18606 1 71 . 1 1 7 7 TYR HD1 H 1 7.128 0.001 . . . . . A 6 TYR HD1 . 18606 1 72 . 1 1 7 7 TYR HD2 H 1 7.128 0.001 . . . . . A 6 TYR HD2 . 18606 1 73 . 1 1 7 7 TYR HE1 H 1 6.77 0 . . . . . A 6 TYR HE1 . 18606 1 74 . 1 1 7 7 TYR HE2 H 1 6.77 0 . . . . . A 6 TYR HE2 . 18606 1 75 . 1 1 7 7 TYR CA C 13 57.251 0 . . . . . A 6 TYR CA . 18606 1 76 . 1 1 7 7 TYR CB C 13 39.854 0.016 . . . . . A 6 TYR CB . 18606 1 77 . 1 1 7 7 TYR CD2 C 13 133.683 0 . . . . . A 6 TYR CD2 . 18606 1 78 . 1 1 7 7 TYR CE1 C 13 119.141 0 . . . . . A 6 TYR CE1 . 18606 1 79 . 1 1 7 7 TYR CE2 C 13 119.141 0 . . . . . A 6 TYR CE2 . 18606 1 80 . 1 1 7 7 TYR N N 15 116.785 0.017 . . . . . A 6 TYR N . 18606 1 81 . 1 1 8 8 LEU H H 1 8.827 0.004 . . . . . A 7 LEU H . 18606 1 82 . 1 1 8 8 LEU HA H 1 3.941 0.001 . . . . . A 7 LEU HA . 18606 1 83 . 1 1 8 8 LEU HB2 H 1 1.184 0 . . . . . A 7 LEU HB2 . 18606 1 84 . 1 1 8 8 LEU HB3 H 1 1.135 0.022 . . . . . A 7 LEU HB3 . 18606 1 85 . 1 1 8 8 LEU HG H 1 1.086 0 . . . . . A 7 LEU HG . 18606 1 86 . 1 1 8 8 LEU HD11 H 1 0.251 0.011 . . . . . A 7 LEU HD1 . 18606 1 87 . 1 1 8 8 LEU HD12 H 1 0.251 0.011 . . . . . A 7 LEU HD1 . 18606 1 88 . 1 1 8 8 LEU HD13 H 1 0.251 0.011 . . . . . A 7 LEU HD1 . 18606 1 89 . 1 1 8 8 LEU CA C 13 56.228 0.002 . . . . . A 7 LEU CA . 18606 1 90 . 1 1 8 8 LEU CB C 13 43.096 0.014 . . . . . A 7 LEU CB . 18606 1 91 . 1 1 8 8 LEU CG C 13 26.441 0 . . . . . A 7 LEU CG . 18606 1 92 . 1 1 8 8 LEU CD1 C 13 23.673 0 . . . . . A 7 LEU CD1 . 18606 1 93 . 1 1 8 8 LEU N N 15 118.306 0.008 . . . . . A 7 LEU N . 18606 1 94 . 1 1 9 9 SER H H 1 7.587 0.017 . . . . . A 8 SER H . 18606 1 95 . 1 1 9 9 SER HA H 1 4.946 0.055 . . . . . A 8 SER HA . 18606 1 96 . 1 1 9 9 SER HB2 H 1 3.981 0 . . . . . A 8 SER HB2 . 18606 1 97 . 1 1 9 9 SER HB3 H 1 3.572 0 . . . . . A 8 SER HB3 . 18606 1 98 . 1 1 9 9 SER CA C 13 60.701 0 . . . . . A 8 SER CA . 18606 1 99 . 1 1 9 9 SER CB C 13 64.072 0.001 . . . . . A 8 SER CB . 18606 1 100 . 1 1 9 9 SER N N 15 109.58 0.025 . . . . . A 8 SER N . 18606 1 101 . 1 1 10 10 THR H H 1 7.424 0.004 . . . . . A 9 THR H . 18606 1 102 . 1 1 10 10 THR HA H 1 4.09 0.008 . . . . . A 9 THR HA . 18606 1 103 . 1 1 10 10 THR HB H 1 4.282 0.006 . . . . . A 9 THR HB . 18606 1 104 . 1 1 10 10 THR HG21 H 1 1.294 0.005 . . . . . A 9 THR HG2 . 18606 1 105 . 1 1 10 10 THR HG22 H 1 1.294 0.005 . . . . . A 9 THR HG2 . 18606 1 106 . 1 1 10 10 THR HG23 H 1 1.294 0.005 . . . . . A 9 THR HG2 . 18606 1 107 . 1 1 10 10 THR CA C 13 64.491 0.079 . . . . . A 9 THR CA . 18606 1 108 . 1 1 10 10 THR CB C 13 68.511 0 . . . . . A 9 THR CB . 18606 1 109 . 1 1 10 10 THR CG2 C 13 22.047 0.089 . . . . . A 9 THR CG2 . 18606 1 110 . 1 1 10 10 THR N N 15 117.446 0.047 . . . . . A 9 THR N . 18606 1 111 . 1 1 11 11 ALA H H 1 7.471 0.004 . . . . . A 10 ALA H . 18606 1 112 . 1 1 11 11 ALA HA H 1 4.427 0.005 . . . . . A 10 ALA HA . 18606 1 113 . 1 1 11 11 ALA HB1 H 1 1.201 0.001 . . . . . A 10 ALA HB . 18606 1 114 . 1 1 11 11 ALA HB2 H 1 1.201 0.001 . . . . . A 10 ALA HB . 18606 1 115 . 1 1 11 11 ALA HB3 H 1 1.201 0.001 . . . . . A 10 ALA HB . 18606 1 116 . 1 1 11 11 ALA CA C 13 50.44 0.08 . . . . . A 10 ALA CA . 18606 1 117 . 1 1 11 11 ALA CB C 13 21.417 0 . . . . . A 10 ALA CB . 18606 1 118 . 1 1 11 11 ALA N N 15 122.685 0.017 . . . . . A 10 ALA N . 18606 1 119 . 1 1 12 12 HIS H H 1 7.659 0.007 . . . . . A 11 HIS H . 18606 1 120 . 1 1 12 12 HIS HA H 1 4.694 0 . . . . . A 11 HIS HA . 18606 1 121 . 1 1 12 12 HIS HB2 H 1 2.708 0 . . . . . A 11 HIS HB . 18606 1 122 . 1 1 12 12 HIS HB3 H 1 2.708 0 . . . . . A 11 HIS HB . 18606 1 123 . 1 1 12 12 HIS HD2 H 1 6.926 0 . . . . . A 11 HIS HD2 . 18606 1 124 . 1 1 12 12 HIS HE1 H 1 6.793 0 . . . . . A 11 HIS HE1 . 18606 1 125 . 1 1 12 12 HIS CA C 13 54.467 0 . . . . . A 11 HIS CA . 18606 1 126 . 1 1 12 12 HIS CB C 13 31.273 0 . . . . . A 11 HIS CB . 18606 1 127 . 1 1 12 12 HIS CD2 C 13 119.245 0 . . . . . A 11 HIS CD2 . 18606 1 128 . 1 1 12 12 HIS CE1 C 13 139.58 0 . . . . . A 11 HIS CE1 . 18606 1 129 . 1 1 12 12 HIS N N 15 120.327 0.022 . . . . . A 11 HIS N . 18606 1 130 . 1 1 13 13 LEU H H 1 8.991 0.003 . . . . . A 12 LEU H . 18606 1 131 . 1 1 13 13 LEU HA H 1 4.647 0.002 . . . . . A 12 LEU HA . 18606 1 132 . 1 1 13 13 LEU HB2 H 1 1.726 0.001 . . . . . A 12 LEU HB2 . 18606 1 133 . 1 1 13 13 LEU HB3 H 1 1.234 0.003 . . . . . A 12 LEU HB3 . 18606 1 134 . 1 1 13 13 LEU HG H 1 1.486 0.004 . . . . . A 12 LEU HG . 18606 1 135 . 1 1 13 13 LEU HD11 H 1 0.89 0.004 . . . . . A 12 LEU HD1 . 18606 1 136 . 1 1 13 13 LEU HD12 H 1 0.89 0.004 . . . . . A 12 LEU HD1 . 18606 1 137 . 1 1 13 13 LEU HD13 H 1 0.89 0.004 . . . . . A 12 LEU HD1 . 18606 1 138 . 1 1 13 13 LEU HD21 H 1 0.911 0 . . . . . A 12 LEU HD2 . 18606 1 139 . 1 1 13 13 LEU HD22 H 1 0.911 0 . . . . . A 12 LEU HD2 . 18606 1 140 . 1 1 13 13 LEU HD23 H 1 0.911 0 . . . . . A 12 LEU HD2 . 18606 1 141 . 1 1 13 13 LEU CA C 13 53.568 0.002 . . . . . A 12 LEU CA . 18606 1 142 . 1 1 13 13 LEU CB C 13 43.105 0.013 . . . . . A 12 LEU CB . 18606 1 143 . 1 1 13 13 LEU CG C 13 27.717 0.008 . . . . . A 12 LEU CG . 18606 1 144 . 1 1 13 13 LEU CD1 C 13 26.084 0.013 . . . . . A 12 LEU CD1 . 18606 1 145 . 1 1 13 13 LEU N N 15 122.205 0.004 . . . . . A 12 LEU N . 18606 1 146 . 1 1 14 14 ASN H H 1 9.428 0.001 . . . . . A 13 ASN H . 18606 1 147 . 1 1 14 14 ASN HA H 1 4.08 0.002 . . . . . A 13 ASN HA . 18606 1 148 . 1 1 14 14 ASN HB2 H 1 2.96 0.002 . . . . . A 13 ASN HB2 . 18606 1 149 . 1 1 14 14 ASN HB3 H 1 2.718 0.002 . . . . . A 13 ASN HB3 . 18606 1 150 . 1 1 14 14 ASN CA C 13 54.651 0.052 . . . . . A 13 ASN CA . 18606 1 151 . 1 1 14 14 ASN CB C 13 37.326 0.017 . . . . . A 13 ASN CB . 18606 1 152 . 1 1 14 14 ASN N N 15 127.51 0.01 . . . . . A 13 ASN N . 18606 1 153 . 1 1 15 15 TYR H H 1 8.559 0.003 . . . . . A 14 TYR H . 18606 1 154 . 1 1 15 15 TYR HA H 1 4.064 0 . . . . . A 14 TYR HA . 18606 1 155 . 1 1 15 15 TYR HB2 H 1 3.288 0.001 . . . . . A 14 TYR HB2 . 18606 1 156 . 1 1 15 15 TYR HB3 H 1 3.167 0.006 . . . . . A 14 TYR HB3 . 18606 1 157 . 1 1 15 15 TYR HD1 H 1 6.767 0.014 . . . . . A 14 TYR HD1 . 18606 1 158 . 1 1 15 15 TYR HD2 H 1 6.767 0.014 . . . . . A 14 TYR HD2 . 18606 1 159 . 1 1 15 15 TYR CA C 13 60.927 0 . . . . . A 14 TYR CA . 18606 1 160 . 1 1 15 15 TYR CB C 13 34.898 0.031 . . . . . A 14 TYR CB . 18606 1 161 . 1 1 15 15 TYR CD1 C 13 133.699 0 . . . . . A 14 TYR CD1 . 18606 1 162 . 1 1 15 15 TYR N N 15 107.296 0.01 . . . . . A 14 TYR N . 18606 1 163 . 1 1 16 16 MET H H 1 7.782 0.004 . . . . . A 15 MET H . 18606 1 164 . 1 1 16 16 MET HA H 1 5.81 0.004 . . . . . A 15 MET HA . 18606 1 165 . 1 1 16 16 MET HB2 H 1 2.176 0.002 . . . . . A 15 MET HB2 . 18606 1 166 . 1 1 16 16 MET HB3 H 1 1.975 0 . . . . . A 15 MET HB3 . 18606 1 167 . 1 1 16 16 MET HG2 H 1 2.731 0.001 . . . . . A 15 MET HG2 . 18606 1 168 . 1 1 16 16 MET HG3 H 1 2.584 0.002 . . . . . A 15 MET HG3 . 18606 1 169 . 1 1 16 16 MET CA C 13 52.58 0.002 . . . . . A 15 MET CA . 18606 1 170 . 1 1 16 16 MET CB C 13 33.525 0.019 . . . . . A 15 MET CB . 18606 1 171 . 1 1 16 16 MET CG C 13 31.768 0.015 . . . . . A 15 MET CG . 18606 1 172 . 1 1 16 16 MET N N 15 115.948 0 . . . . . A 15 MET N . 18606 1 173 . 1 1 17 17 ASN H H 1 9.086 0.005 . . . . . A 16 ASN H . 18606 1 174 . 1 1 17 17 ASN HA H 1 4.545 0.004 . . . . . A 16 ASN HA . 18606 1 175 . 1 1 17 17 ASN HB2 H 1 2.555 0.005 . . . . . A 16 ASN HB2 . 18606 1 176 . 1 1 17 17 ASN HB3 H 1 2.302 0.004 . . . . . A 16 ASN HB3 . 18606 1 177 . 1 1 17 17 ASN CA C 13 51.305 0 . . . . . A 16 ASN CA . 18606 1 178 . 1 1 17 17 ASN CB C 13 42.031 0.022 . . . . . A 16 ASN CB . 18606 1 179 . 1 1 17 17 ASN N N 15 119.701 0.016 . . . . . A 16 ASN N . 18606 1 180 . 1 1 18 18 ILE H H 1 10.62 0.003 . . . . . A 17 ILE H . 18606 1 181 . 1 1 18 18 ILE HA H 1 5.053 0.004 . . . . . A 17 ILE HA . 18606 1 182 . 1 1 18 18 ILE HB H 1 1.63 0.009 . . . . . A 17 ILE HB . 18606 1 183 . 1 1 18 18 ILE HG12 H 1 1.75 0.003 . . . . . A 17 ILE HG12 . 18606 1 184 . 1 1 18 18 ILE HG13 H 1 0.962 0.022 . . . . . A 17 ILE HG13 . 18606 1 185 . 1 1 18 18 ILE HG21 H 1 0.766 0.001 . . . . . A 17 ILE HG2 . 18606 1 186 . 1 1 18 18 ILE HG22 H 1 0.766 0.001 . . . . . A 17 ILE HG2 . 18606 1 187 . 1 1 18 18 ILE HG23 H 1 0.766 0.001 . . . . . A 17 ILE HG2 . 18606 1 188 . 1 1 18 18 ILE HD11 H 1 0.755 0 . . . . . A 17 ILE HD1 . 18606 1 189 . 1 1 18 18 ILE HD12 H 1 0.755 0 . . . . . A 17 ILE HD1 . 18606 1 190 . 1 1 18 18 ILE HD13 H 1 0.755 0 . . . . . A 17 ILE HD1 . 18606 1 191 . 1 1 18 18 ILE CA C 13 60.504 0.011 . . . . . A 17 ILE CA . 18606 1 192 . 1 1 18 18 ILE CB C 13 39.607 0.005 . . . . . A 17 ILE CB . 18606 1 193 . 1 1 18 18 ILE CG1 C 13 28.88 0 . . . . . A 17 ILE CG1 . 18606 1 194 . 1 1 18 18 ILE CG2 C 13 18.133 0.042 . . . . . A 17 ILE CG2 . 18606 1 195 . 1 1 18 18 ILE CD1 C 13 17.877 0.096 . . . . . A 17 ILE CD1 . 18606 1 196 . 1 1 18 18 ILE N N 15 120.498 0.025 . . . . . A 17 ILE N . 18606 1 197 . 1 1 19 19 ALA H H 1 9.588 0.004 . . . . . A 18 ALA H . 18606 1 198 . 1 1 19 19 ALA HA H 1 4.588 0 . . . . . A 18 ALA HA . 18606 1 199 . 1 1 19 19 ALA HB1 H 1 1.493 0 . . . . . A 18 ALA HB . 18606 1 200 . 1 1 19 19 ALA HB2 H 1 1.493 0 . . . . . A 18 ALA HB . 18606 1 201 . 1 1 19 19 ALA HB3 H 1 1.493 0 . . . . . A 18 ALA HB . 18606 1 202 . 1 1 19 19 ALA CA C 13 51.189 0 . . . . . A 18 ALA CA . 18606 1 203 . 1 1 19 19 ALA CB C 13 22.776 0 . . . . . A 18 ALA CB . 18606 1 204 . 1 1 19 19 ALA N N 15 131.9 0 . . . . . A 18 ALA N . 18606 1 205 . 1 1 20 20 VAL H H 1 8.404 0.005 . . . . . A 19 VAL H . 18606 1 206 . 1 1 20 20 VAL HA H 1 4.588 0 . . . . . A 19 VAL HA . 18606 1 207 . 1 1 20 20 VAL HB H 1 1.679 0.003 . . . . . A 19 VAL HB . 18606 1 208 . 1 1 20 20 VAL HG11 H 1 0.645 0 . . . . . A 19 VAL HG . 18606 1 209 . 1 1 20 20 VAL HG12 H 1 0.645 0 . . . . . A 19 VAL HG . 18606 1 210 . 1 1 20 20 VAL HG13 H 1 0.645 0 . . . . . A 19 VAL HG . 18606 1 211 . 1 1 20 20 VAL HG21 H 1 0.645 0 . . . . . A 19 VAL HG . 18606 1 212 . 1 1 20 20 VAL HG22 H 1 0.645 0 . . . . . A 19 VAL HG . 18606 1 213 . 1 1 20 20 VAL HG23 H 1 0.645 0 . . . . . A 19 VAL HG . 18606 1 214 . 1 1 20 20 VAL CA C 13 61.72 0 . . . . . A 19 VAL CA . 18606 1 215 . 1 1 20 20 VAL CB C 13 32.626 0 . . . . . A 19 VAL CB . 18606 1 216 . 1 1 20 20 VAL CG1 C 13 22.001 0 . . . . . A 19 VAL CG1 . 18606 1 217 . 1 1 20 20 VAL N N 15 121.827 0.036 . . . . . A 19 VAL N . 18606 1 218 . 1 1 21 21 TYR H H 1 9.309 0.005 . . . . . A 20 TYR H . 18606 1 219 . 1 1 21 21 TYR HA H 1 5.157 0.009 . . . . . A 20 TYR HA . 18606 1 220 . 1 1 21 21 TYR HB2 H 1 2.754 0.003 . . . . . A 20 TYR HB . 18606 1 221 . 1 1 21 21 TYR HB3 H 1 2.754 0.003 . . . . . A 20 TYR HB . 18606 1 222 . 1 1 21 21 TYR HD1 H 1 6.846 0.003 . . . . . A 20 TYR HD1 . 18606 1 223 . 1 1 21 21 TYR HD2 H 1 6.846 0.003 . . . . . A 20 TYR HD2 . 18606 1 224 . 1 1 21 21 TYR CA C 13 56.253 0 . . . . . A 20 TYR CA . 18606 1 225 . 1 1 21 21 TYR CB C 13 42.867 0.006 . . . . . A 20 TYR CB . 18606 1 226 . 1 1 21 21 TYR CD1 C 13 133.929 0 . . . . . A 20 TYR CD1 . 18606 1 227 . 1 1 21 21 TYR N N 15 123.497 0.003 . . . . . A 20 TYR N . 18606 1 228 . 1 1 22 22 GLU H H 1 9.233 0.005 . . . . . A 21 GLU H . 18606 1 229 . 1 1 22 22 GLU HA H 1 4.451 0 . . . . . A 21 GLU HA . 18606 1 230 . 1 1 22 22 GLU HB2 H 1 2.036 0 . . . . . A 21 GLU HB . 18606 1 231 . 1 1 22 22 GLU HB3 H 1 2.036 0 . . . . . A 21 GLU HB . 18606 1 232 . 1 1 22 22 GLU HG2 H 1 2.286 0 . . . . . A 21 GLU HG . 18606 1 233 . 1 1 22 22 GLU HG3 H 1 2.286 0 . . . . . A 21 GLU HG . 18606 1 234 . 1 1 22 22 GLU CA C 13 56.927 0 . . . . . A 21 GLU CA . 18606 1 235 . 1 1 22 22 GLU CB C 13 31.43 0 . . . . . A 21 GLU CB . 18606 1 236 . 1 1 22 22 GLU CG C 13 36.603 0 . . . . . A 21 GLU CG . 18606 1 237 . 1 1 22 22 GLU N N 15 121.573 0.047 . . . . . A 21 GLU N . 18606 1 238 . 1 1 23 23 ASN H H 1 8.593 0.005 . . . . . A 22 ASN H . 18606 1 239 . 1 1 23 23 ASN HA H 1 5.128 0 . . . . . A 22 ASN HA . 18606 1 240 . 1 1 23 23 ASN HB2 H 1 2.556 0 . . . . . A 22 ASN HB2 . 18606 1 241 . 1 1 23 23 ASN HB3 H 1 2.196 0 . . . . . A 22 ASN HB3 . 18606 1 242 . 1 1 23 23 ASN CA C 13 51.064 0 . . . . . A 22 ASN CA . 18606 1 243 . 1 1 23 23 ASN CB C 13 39.426 0 . . . . . A 22 ASN CB . 18606 1 244 . 1 1 23 23 ASN N N 15 125.258 0.017 . . . . . A 22 ASN N . 18606 1 245 . 1 1 24 24 GLY H H 1 9.121 0.004 . . . . . A 23 GLY H . 18606 1 246 . 1 1 24 24 GLY HA2 H 1 4.066 0 . . . . . A 23 GLY HA2 . 18606 1 247 . 1 1 24 24 GLY HA3 H 1 3.684 0 . . . . . A 23 GLY HA3 . 18606 1 248 . 1 1 24 24 GLY CA C 13 47.109 0.001 . . . . . A 23 GLY CA . 18606 1 249 . 1 1 24 24 GLY N N 15 115.804 0.003 . . . . . A 23 GLY N . 18606 1 250 . 1 1 25 25 SER HA H 1 4.534 0 . . . . . A 24 SER HA . 18606 1 251 . 1 1 25 25 SER HB2 H 1 3.943 0 . . . . . A 24 SER HB2 . 18606 1 252 . 1 1 25 25 SER HB3 H 1 4.076 0 . . . . . A 24 SER HB3 . 18606 1 253 . 1 1 25 25 SER CA C 13 58.958 0 . . . . . A 24 SER CA . 18606 1 254 . 1 1 25 25 SER CB C 13 63.602 0 . . . . . A 24 SER CB . 18606 1 255 . 1 1 26 26 LYS H H 1 7.632 0.006 . . . . . A 25 LYS H . 18606 1 256 . 1 1 26 26 LYS HA H 1 4.835 0 . . . . . A 25 LYS HA . 18606 1 257 . 1 1 26 26 LYS HB2 H 1 2.118 0 . . . . . A 25 LYS HB2 . 18606 1 258 . 1 1 26 26 LYS HB3 H 1 1.927 0 . . . . . A 25 LYS HB3 . 18606 1 259 . 1 1 26 26 LYS HG2 H 1 1.492 0.009 . . . . . A 25 LYS HG . 18606 1 260 . 1 1 26 26 LYS HG3 H 1 1.492 0.009 . . . . . A 25 LYS HG . 18606 1 261 . 1 1 26 26 LYS HD2 H 1 1.708 0 . . . . . A 25 LYS HD . 18606 1 262 . 1 1 26 26 LYS HD3 H 1 1.708 0 . . . . . A 25 LYS HD . 18606 1 263 . 1 1 26 26 LYS HE2 H 1 2.973 0 . . . . . A 25 LYS HE2 . 18606 1 264 . 1 1 26 26 LYS HE3 H 1 2.903 0 . . . . . A 25 LYS HE3 . 18606 1 265 . 1 1 26 26 LYS CA C 13 54.332 0 . . . . . A 25 LYS CA . 18606 1 266 . 1 1 26 26 LYS CB C 13 35.179 0 . . . . . A 25 LYS CB . 18606 1 267 . 1 1 26 26 LYS CG C 13 25.281 0.002 . . . . . A 25 LYS CG . 18606 1 268 . 1 1 26 26 LYS CD C 13 29.255 0 . . . . . A 25 LYS CD . 18606 1 269 . 1 1 26 26 LYS N N 15 120.206 0.044 . . . . . A 25 LYS N . 18606 1 270 . 1 1 27 27 ILE H H 1 8.64 0.002 . . . . . A 26 ILE H . 18606 1 271 . 1 1 27 27 ILE HA H 1 5.117 0.004 . . . . . A 26 ILE HA . 18606 1 272 . 1 1 27 27 ILE HB H 1 1.769 0 . . . . . A 26 ILE HB . 18606 1 273 . 1 1 27 27 ILE HG12 H 1 1.291 0 . . . . . A 26 ILE HG12 . 18606 1 274 . 1 1 27 27 ILE HG13 H 1 1.078 0 . . . . . A 26 ILE HG13 . 18606 1 275 . 1 1 27 27 ILE HG21 H 1 0.687 0 . . . . . A 26 ILE HG2 . 18606 1 276 . 1 1 27 27 ILE HG22 H 1 0.687 0 . . . . . A 26 ILE HG2 . 18606 1 277 . 1 1 27 27 ILE HG23 H 1 0.687 0 . . . . . A 26 ILE HG2 . 18606 1 278 . 1 1 27 27 ILE HD11 H 1 0.782 0 . . . . . A 26 ILE HD1 . 18606 1 279 . 1 1 27 27 ILE HD12 H 1 0.782 0 . . . . . A 26 ILE HD1 . 18606 1 280 . 1 1 27 27 ILE HD13 H 1 0.782 0 . . . . . A 26 ILE HD1 . 18606 1 281 . 1 1 27 27 ILE CA C 13 57.219 0.001 . . . . . A 26 ILE CA . 18606 1 282 . 1 1 27 27 ILE CB C 13 39.819 0 . . . . . A 26 ILE CB . 18606 1 283 . 1 1 27 27 ILE CG1 C 13 26.66 0 . . . . . A 26 ILE CG1 . 18606 1 284 . 1 1 27 27 ILE CD1 C 13 18.686 0 . . . . . A 26 ILE CD1 . 18606 1 285 . 1 1 27 27 ILE N N 15 120.46 0.02 . . . . . A 26 ILE N . 18606 1 286 . 1 1 28 28 LYS H H 1 9.399 0.004 . . . . . A 27 LYS H . 18606 1 287 . 1 1 28 28 LYS HA H 1 5.216 0.004 . . . . . A 27 LYS HA . 18606 1 288 . 1 1 28 28 LYS HB2 H 1 1.761 0 . . . . . A 27 LYS HB2 . 18606 1 289 . 1 1 28 28 LYS HB3 H 1 1.661 0 . . . . . A 27 LYS HB3 . 18606 1 290 . 1 1 28 28 LYS HG2 H 1 1.471 0 . . . . . A 27 LYS HG2 . 18606 1 291 . 1 1 28 28 LYS HG3 H 1 1.178 0 . . . . . A 27 LYS HG3 . 18606 1 292 . 1 1 28 28 LYS HD2 H 1 1.612 0 . . . . . A 27 LYS HD2 . 18606 1 293 . 1 1 28 28 LYS HD3 H 1 1.328 0 . . . . . A 27 LYS HD3 . 18606 1 294 . 1 1 28 28 LYS HE2 H 1 2.805 0 . . . . . A 27 LYS HE . 18606 1 295 . 1 1 28 28 LYS HE3 H 1 2.805 0 . . . . . A 27 LYS HE . 18606 1 296 . 1 1 28 28 LYS CA C 13 55.1 0.002 . . . . . A 27 LYS CA . 18606 1 297 . 1 1 28 28 LYS CB C 13 35.535 0 . . . . . A 27 LYS CB . 18606 1 298 . 1 1 28 28 LYS CG C 13 23.814 0 . . . . . A 27 LYS CG . 18606 1 299 . 1 1 28 28 LYS CD C 13 28.655 0 . . . . . A 27 LYS CD . 18606 1 300 . 1 1 28 28 LYS N N 15 128.691 0.009 . . . . . A 27 LYS N . 18606 1 301 . 1 1 29 29 ALA H H 1 9.329 0.007 . . . . . A 28 ALA H . 18606 1 302 . 1 1 29 29 ALA HA H 1 5.64 0 . . . . . A 28 ALA HA . 18606 1 303 . 1 1 29 29 ALA HB1 H 1 1.329 0 . . . . . A 28 ALA HB . 18606 1 304 . 1 1 29 29 ALA HB2 H 1 1.329 0 . . . . . A 28 ALA HB . 18606 1 305 . 1 1 29 29 ALA HB3 H 1 1.329 0 . . . . . A 28 ALA HB . 18606 1 306 . 1 1 29 29 ALA CA C 13 49.749 0 . . . . . A 28 ALA CA . 18606 1 307 . 1 1 29 29 ALA CB C 13 20.501 0 . . . . . A 28 ALA CB . 18606 1 308 . 1 1 29 29 ALA N N 15 130.505 0.005 . . . . . A 28 ALA N . 18606 1 309 . 1 1 30 30 ARG H H 1 9.763 0.002 . . . . . A 29 ARG H . 18606 1 310 . 1 1 30 30 ARG HA H 1 5.403 0.005 . . . . . A 29 ARG HA . 18606 1 311 . 1 1 30 30 ARG HB2 H 1 2.311 0 . . . . . A 29 ARG HB2 . 18606 1 312 . 1 1 30 30 ARG HB3 H 1 1.914 0 . . . . . A 29 ARG HB3 . 18606 1 313 . 1 1 30 30 ARG HG2 H 1 1.832 0 . . . . . A 29 ARG HG2 . 18606 1 314 . 1 1 30 30 ARG HG3 H 1 1.682 0 . . . . . A 29 ARG HG3 . 18606 1 315 . 1 1 30 30 ARG HD2 H 1 3.16 0 . . . . . A 29 ARG HD2 . 18606 1 316 . 1 1 30 30 ARG HD3 H 1 2.979 0 . . . . . A 29 ARG HD3 . 18606 1 317 . 1 1 30 30 ARG CA C 13 54.889 0 . . . . . A 29 ARG CA . 18606 1 318 . 1 1 30 30 ARG CB C 13 35.396 0 . . . . . A 29 ARG CB . 18606 1 319 . 1 1 30 30 ARG CG C 13 26.941 0 . . . . . A 29 ARG CG . 18606 1 320 . 1 1 30 30 ARG N N 15 122.118 0.007 . . . . . A 29 ARG N . 18606 1 321 . 1 1 31 31 VAL H H 1 8.885 0.004 . . . . . A 30 VAL H . 18606 1 322 . 1 1 31 31 VAL HA H 1 4.553 0 . . . . . A 30 VAL HA . 18606 1 323 . 1 1 31 31 VAL HB H 1 2.058 0.007 . . . . . A 30 VAL HB . 18606 1 324 . 1 1 31 31 VAL HG11 H 1 0.96 0.001 . . . . . A 30 VAL HG1 . 18606 1 325 . 1 1 31 31 VAL HG12 H 1 0.96 0.001 . . . . . A 30 VAL HG1 . 18606 1 326 . 1 1 31 31 VAL HG13 H 1 0.96 0.001 . . . . . A 30 VAL HG1 . 18606 1 327 . 1 1 31 31 VAL HG21 H 1 1.067 0.001 . . . . . A 30 VAL HG2 . 18606 1 328 . 1 1 31 31 VAL HG22 H 1 1.067 0.001 . . . . . A 30 VAL HG2 . 18606 1 329 . 1 1 31 31 VAL HG23 H 1 1.067 0.001 . . . . . A 30 VAL HG2 . 18606 1 330 . 1 1 31 31 VAL CA C 13 63.068 0 . . . . . A 30 VAL CA . 18606 1 331 . 1 1 31 31 VAL CB C 13 31.157 0 . . . . . A 30 VAL CB . 18606 1 332 . 1 1 31 31 VAL CG1 C 13 22.45 0.093 . . . . . A 30 VAL CG1 . 18606 1 333 . 1 1 31 31 VAL CG2 C 13 22.563 0 . . . . . A 30 VAL CG2 . 18606 1 334 . 1 1 31 31 VAL N N 15 126.471 0.015 . . . . . A 30 VAL N . 18606 1 335 . 1 1 32 32 GLU H H 1 9.061 0.004 . . . . . A 31 GLU H . 18606 1 336 . 1 1 32 32 GLU HA H 1 5.409 0 . . . . . A 31 GLU HA . 18606 1 337 . 1 1 32 32 GLU HB2 H 1 1.918 0.008 . . . . . A 31 GLU HB2 . 18606 1 338 . 1 1 32 32 GLU HB3 H 1 1.663 0.003 . . . . . A 31 GLU HB3 . 18606 1 339 . 1 1 32 32 GLU HG2 H 1 2.384 0 . . . . . A 31 GLU HG2 . 18606 1 340 . 1 1 32 32 GLU HG3 H 1 2.139 0 . . . . . A 31 GLU HG3 . 18606 1 341 . 1 1 32 32 GLU CA C 13 54.441 0 . . . . . A 31 GLU CA . 18606 1 342 . 1 1 32 32 GLU CB C 13 34.658 0 . . . . . A 31 GLU CB . 18606 1 343 . 1 1 32 32 GLU CG C 13 36.259 0 . . . . . A 31 GLU CG . 18606 1 344 . 1 1 32 32 GLU N N 15 126.74 0.015 . . . . . A 31 GLU N . 18606 1 345 . 1 1 33 33 ASN H H 1 8.313 0.006 . . . . . A 32 ASN H . 18606 1 346 . 1 1 33 33 ASN HA H 1 5.479 0 . . . . . A 32 ASN HA . 18606 1 347 . 1 1 33 33 ASN HB2 H 1 3.338 0 . . . . . A 32 ASN HB2 . 18606 1 348 . 1 1 33 33 ASN HB3 H 1 2.525 0 . . . . . A 32 ASN HB3 . 18606 1 349 . 1 1 33 33 ASN CA C 13 52.991 0 . . . . . A 32 ASN CA . 18606 1 350 . 1 1 33 33 ASN CB C 13 39.723 0 . . . . . A 32 ASN CB . 18606 1 351 . 1 1 33 33 ASN N N 15 120.448 0.099 . . . . . A 32 ASN N . 18606 1 352 . 1 1 34 34 VAL H H 1 8.94 0.003 . . . . . A 33 VAL H . 18606 1 353 . 1 1 34 34 VAL HA H 1 4.143 0 . . . . . A 33 VAL HA . 18606 1 354 . 1 1 34 34 VAL HB H 1 2.06 0 . . . . . A 33 VAL HB . 18606 1 355 . 1 1 34 34 VAL HG11 H 1 0.364 0.019 . . . . . A 33 VAL HG . 18606 1 356 . 1 1 34 34 VAL HG12 H 1 0.364 0.019 . . . . . A 33 VAL HG . 18606 1 357 . 1 1 34 34 VAL HG13 H 1 0.364 0.019 . . . . . A 33 VAL HG . 18606 1 358 . 1 1 34 34 VAL HG21 H 1 0.364 0.019 . . . . . A 33 VAL HG . 18606 1 359 . 1 1 34 34 VAL HG22 H 1 0.364 0.019 . . . . . A 33 VAL HG . 18606 1 360 . 1 1 34 34 VAL HG23 H 1 0.364 0.019 . . . . . A 33 VAL HG . 18606 1 361 . 1 1 34 34 VAL CA C 13 63.079 0 . . . . . A 33 VAL CA . 18606 1 362 . 1 1 34 34 VAL CB C 13 30.576 0 . . . . . A 33 VAL CB . 18606 1 363 . 1 1 34 34 VAL CG1 C 13 21.438 0 . . . . . A 33 VAL CG1 . 18606 1 364 . 1 1 34 34 VAL N N 15 121.49 0.006 . . . . . A 33 VAL N . 18606 1 365 . 1 1 35 35 VAL H H 1 8.668 0.005 . . . . . A 34 VAL H . 18606 1 366 . 1 1 35 35 VAL HA H 1 3.928 0 . . . . . A 34 VAL HA . 18606 1 367 . 1 1 35 35 VAL HB H 1 2.114 0 . . . . . A 34 VAL HB . 18606 1 368 . 1 1 35 35 VAL HG11 H 1 0.723 0 . . . . . A 34 VAL HG1 . 18606 1 369 . 1 1 35 35 VAL HG12 H 1 0.723 0 . . . . . A 34 VAL HG1 . 18606 1 370 . 1 1 35 35 VAL HG13 H 1 0.723 0 . . . . . A 34 VAL HG1 . 18606 1 371 . 1 1 35 35 VAL HG21 H 1 0.77 0 . . . . . A 34 VAL HG2 . 18606 1 372 . 1 1 35 35 VAL HG22 H 1 0.77 0 . . . . . A 34 VAL HG2 . 18606 1 373 . 1 1 35 35 VAL HG23 H 1 0.77 0 . . . . . A 34 VAL HG2 . 18606 1 374 . 1 1 35 35 VAL CA C 13 64.406 0 . . . . . A 34 VAL CA . 18606 1 375 . 1 1 35 35 VAL CB C 13 31.828 0 . . . . . A 34 VAL CB . 18606 1 376 . 1 1 35 35 VAL CG1 C 13 22.048 0 . . . . . A 34 VAL CG1 . 18606 1 377 . 1 1 35 35 VAL CG2 C 13 20.922 0 . . . . . A 34 VAL CG2 . 18606 1 378 . 1 1 35 35 VAL N N 15 122.099 0.006 . . . . . A 34 VAL N . 18606 1 379 . 1 1 36 36 ASN H H 1 7.804 0.004 . . . . . A 35 ASN H . 18606 1 380 . 1 1 36 36 ASN HA H 1 4.792 0 . . . . . A 35 ASN HA . 18606 1 381 . 1 1 36 36 ASN HB2 H 1 3.115 0 . . . . . A 35 ASN HB2 . 18606 1 382 . 1 1 36 36 ASN HB3 H 1 2.529 0 . . . . . A 35 ASN HB3 . 18606 1 383 . 1 1 36 36 ASN CA C 13 51.893 0 . . . . . A 35 ASN CA . 18606 1 384 . 1 1 36 36 ASN CB C 13 39.329 0 . . . . . A 35 ASN CB . 18606 1 385 . 1 1 36 36 ASN N N 15 114.016 0.009 . . . . . A 35 ASN N . 18606 1 386 . 1 1 37 37 GLY H H 1 8.102 0.003 . . . . . A 36 GLY H . 18606 1 387 . 1 1 37 37 GLY HA2 H 1 4.033 0 . . . . . A 36 GLY HA2 . 18606 1 388 . 1 1 37 37 GLY HA3 H 1 3.85 0 . . . . . A 36 GLY HA3 . 18606 1 389 . 1 1 37 37 GLY CA C 13 46.25 0 . . . . . A 36 GLY CA . 18606 1 390 . 1 1 37 37 GLY N N 15 109.95 0 . . . . . A 36 GLY N . 18606 1 391 . 1 1 38 38 LYS H H 1 8.247 0.007 . . . . . A 37 LYS H . 18606 1 392 . 1 1 38 38 LYS HA H 1 4.151 0 . . . . . A 37 LYS HA . 18606 1 393 . 1 1 38 38 LYS HB2 H 1 1.778 0.004 . . . . . A 37 LYS HB . 18606 1 394 . 1 1 38 38 LYS HB3 H 1 1.778 0.004 . . . . . A 37 LYS HB . 18606 1 395 . 1 1 38 38 LYS HG2 H 1 1.297 0.008 . . . . . A 37 LYS HG . 18606 1 396 . 1 1 38 38 LYS HG3 H 1 1.297 0.008 . . . . . A 37 LYS HG . 18606 1 397 . 1 1 38 38 LYS HD2 H 1 1.637 0 . . . . . A 37 LYS HD . 18606 1 398 . 1 1 38 38 LYS HD3 H 1 1.637 0 . . . . . A 37 LYS HD . 18606 1 399 . 1 1 38 38 LYS HE2 H 1 2.931 0 . . . . . A 37 LYS HE . 18606 1 400 . 1 1 38 38 LYS HE3 H 1 2.931 0 . . . . . A 37 LYS HE . 18606 1 401 . 1 1 38 38 LYS CA C 13 57.439 0 . . . . . A 37 LYS CA . 18606 1 402 . 1 1 38 38 LYS CB C 13 32.791 0.001 . . . . . A 37 LYS CB . 18606 1 403 . 1 1 38 38 LYS CG C 13 25.578 0.018 . . . . . A 37 LYS CG . 18606 1 404 . 1 1 38 38 LYS CD C 13 29.26 0 . . . . . A 37 LYS CD . 18606 1 405 . 1 1 38 38 LYS N N 15 121.118 0.018 . . . . . A 37 LYS N . 18606 1 406 . 1 1 39 39 SER H H 1 8.6 0.004 . . . . . A 38 SER H . 18606 1 407 . 1 1 39 39 SER HA H 1 5.518 0.007 . . . . . A 38 SER HA . 18606 1 408 . 1 1 39 39 SER HB2 H 1 3.754 0.002 . . . . . A 38 SER HB . 18606 1 409 . 1 1 39 39 SER HB3 H 1 3.754 0.002 . . . . . A 38 SER HB . 18606 1 410 . 1 1 39 39 SER CA C 13 56.462 0.097 . . . . . A 38 SER CA . 18606 1 411 . 1 1 39 39 SER CB C 13 65.311 0 . . . . . A 38 SER CB . 18606 1 412 . 1 1 39 39 SER N N 15 116.809 0.013 . . . . . A 38 SER N . 18606 1 413 . 1 1 40 40 VAL H H 1 8.497 0.003 . . . . . A 39 VAL H . 18606 1 414 . 1 1 40 40 VAL HA H 1 4.618 0.005 . . . . . A 39 VAL HA . 18606 1 415 . 1 1 40 40 VAL HB H 1 2.399 0.001 . . . . . A 39 VAL HB . 18606 1 416 . 1 1 40 40 VAL HG11 H 1 0.957 0 . . . . . A 39 VAL HG1 . 18606 1 417 . 1 1 40 40 VAL HG12 H 1 0.957 0 . . . . . A 39 VAL HG1 . 18606 1 418 . 1 1 40 40 VAL HG13 H 1 0.957 0 . . . . . A 39 VAL HG1 . 18606 1 419 . 1 1 40 40 VAL HG21 H 1 0.823 0.005 . . . . . A 39 VAL HG2 . 18606 1 420 . 1 1 40 40 VAL HG22 H 1 0.823 0.005 . . . . . A 39 VAL HG2 . 18606 1 421 . 1 1 40 40 VAL HG23 H 1 0.823 0.005 . . . . . A 39 VAL HG2 . 18606 1 422 . 1 1 40 40 VAL CA C 13 60.885 0 . . . . . A 39 VAL CA . 18606 1 423 . 1 1 40 40 VAL CB C 13 32.273 0 . . . . . A 39 VAL CB . 18606 1 424 . 1 1 40 40 VAL CG1 C 13 21.53 0.014 . . . . . A 39 VAL CG1 . 18606 1 425 . 1 1 40 40 VAL CG2 C 13 19.555 0.083 . . . . . A 39 VAL CG2 . 18606 1 426 . 1 1 40 40 VAL N N 15 117.849 0.04 . . . . . A 39 VAL N . 18606 1 427 . 1 1 41 41 GLY H H 1 7.634 0.006 . . . . . A 40 GLY H . 18606 1 428 . 1 1 41 41 GLY HA2 H 1 4.045 0.002 . . . . . A 40 GLY HA2 . 18606 1 429 . 1 1 41 41 GLY HA3 H 1 3.865 0.001 . . . . . A 40 GLY HA3 . 18606 1 430 . 1 1 41 41 GLY CA C 13 46.005 0.007 . . . . . A 40 GLY CA . 18606 1 431 . 1 1 41 41 GLY N N 15 109.306 0.009 . . . . . A 40 GLY N . 18606 1 432 . 1 1 42 42 ALA H H 1 8.409 0.002 . . . . . A 41 ALA H . 18606 1 433 . 1 1 42 42 ALA HA H 1 5.503 0 . . . . . A 41 ALA HA . 18606 1 434 . 1 1 42 42 ALA HB1 H 1 1.301 0 . . . . . A 41 ALA HB . 18606 1 435 . 1 1 42 42 ALA HB2 H 1 1.301 0 . . . . . A 41 ALA HB . 18606 1 436 . 1 1 42 42 ALA HB3 H 1 1.301 0 . . . . . A 41 ALA HB . 18606 1 437 . 1 1 42 42 ALA CA C 13 51.398 0 . . . . . A 41 ALA CA . 18606 1 438 . 1 1 42 42 ALA CB C 13 23.693 0 . . . . . A 41 ALA CB . 18606 1 439 . 1 1 42 42 ALA N N 15 122.178 0.022 . . . . . A 41 ALA N . 18606 1 440 . 1 1 43 43 ARG H H 1 8.991 0.005 . . . . . A 42 ARG H . 18606 1 441 . 1 1 43 43 ARG HA H 1 4.428 0.005 . . . . . A 42 ARG HA . 18606 1 442 . 1 1 43 43 ARG HB2 H 1 1.624 0 . . . . . A 42 ARG HB2 . 18606 1 443 . 1 1 43 43 ARG HB3 H 1 1.309 0 . . . . . A 42 ARG HB3 . 18606 1 444 . 1 1 43 43 ARG HG2 H 1 1.264 0 . . . . . A 42 ARG HG2 . 18606 1 445 . 1 1 43 43 ARG HG3 H 1 0.815 0 . . . . . A 42 ARG HG3 . 18606 1 446 . 1 1 43 43 ARG HD2 H 1 2.621 0 . . . . . A 42 ARG HD2 . 18606 1 447 . 1 1 43 43 ARG HD3 H 1 2.318 0 . . . . . A 42 ARG HD3 . 18606 1 448 . 1 1 43 43 ARG CA C 13 55.509 0.001 . . . . . A 42 ARG CA . 18606 1 449 . 1 1 43 43 ARG CB C 13 34.979 0 . . . . . A 42 ARG CB . 18606 1 450 . 1 1 43 43 ARG CG C 13 26.347 0 . . . . . A 42 ARG CG . 18606 1 451 . 1 1 43 43 ARG CD C 13 43.2 0 . . . . . A 42 ARG CD . 18606 1 452 . 1 1 43 43 ARG N N 15 120.291 0.001 . . . . . A 42 ARG N . 18606 1 453 . 1 1 44 44 ASP H H 1 8.364 0.008 . . . . . A 43 ASP H . 18606 1 454 . 1 1 44 44 ASP HA H 1 5.425 0 . . . . . A 43 ASP HA . 18606 1 455 . 1 1 44 44 ASP HB2 H 1 2.415 0 . . . . . A 43 ASP HB . 18606 1 456 . 1 1 44 44 ASP HB3 H 1 2.415 0 . . . . . A 43 ASP HB . 18606 1 457 . 1 1 44 44 ASP CA C 13 54.194 0 . . . . . A 43 ASP CA . 18606 1 458 . 1 1 44 44 ASP CB C 13 42.799 0 . . . . . A 43 ASP CB . 18606 1 459 . 1 1 44 44 ASP N N 15 124.976 0.024 . . . . . A 43 ASP N . 18606 1 460 . 1 1 45 45 PHE H H 1 9.345 0.007 . . . . . A 44 PHE H . 18606 1 461 . 1 1 45 45 PHE HA H 1 4.682 0 . . . . . A 44 PHE HA . 18606 1 462 . 1 1 45 45 PHE HB2 H 1 3.216 0 . . . . . A 44 PHE HB2 . 18606 1 463 . 1 1 45 45 PHE HB3 H 1 2.54 0 . . . . . A 44 PHE HB3 . 18606 1 464 . 1 1 45 45 PHE HD1 H 1 7.07 0.002 . . . . . A 44 PHE HD1 . 18606 1 465 . 1 1 45 45 PHE HD2 H 1 7.07 0.002 . . . . . A 44 PHE HD2 . 18606 1 466 . 1 1 45 45 PHE HE1 H 1 6.649 0.002 . . . . . A 44 PHE HE1 . 18606 1 467 . 1 1 45 45 PHE HE2 H 1 6.649 0.002 . . . . . A 44 PHE HE2 . 18606 1 468 . 1 1 45 45 PHE CA C 13 57.031 0 . . . . . A 44 PHE CA . 18606 1 469 . 1 1 45 45 PHE CB C 13 43.837 0 . . . . . A 44 PHE CB . 18606 1 470 . 1 1 45 45 PHE CD1 C 13 132.865 0 . . . . . A 44 PHE CD1 . 18606 1 471 . 1 1 45 45 PHE CE1 C 13 131.777 0 . . . . . A 44 PHE CE1 . 18606 1 472 . 1 1 45 45 PHE CE2 C 13 131.777 0 . . . . . A 44 PHE CE2 . 18606 1 473 . 1 1 45 45 PHE N N 15 118.711 0.013 . . . . . A 44 PHE N . 18606 1 474 . 1 1 46 46 ASP H H 1 9.107 0.003 . . . . . A 45 ASP H . 18606 1 475 . 1 1 46 46 ASP HA H 1 4.573 0 . . . . . A 45 ASP HA . 18606 1 476 . 1 1 46 46 ASP HB2 H 1 2.806 0 . . . . . A 45 ASP HB2 . 18606 1 477 . 1 1 46 46 ASP HB3 H 1 2.54 0 . . . . . A 45 ASP HB3 . 18606 1 478 . 1 1 46 46 ASP CA C 13 56.799 0 . . . . . A 45 ASP CA . 18606 1 479 . 1 1 46 46 ASP CB C 13 41.601 0 . . . . . A 45 ASP CB . 18606 1 480 . 1 1 46 46 ASP N N 15 119.303 0.004 . . . . . A 45 ASP N . 18606 1 481 . 1 1 47 47 SER H H 1 7.354 0.005 . . . . . A 46 SER H . 18606 1 482 . 1 1 47 47 SER HA H 1 4.764 0 . . . . . A 46 SER HA . 18606 1 483 . 1 1 47 47 SER HB2 H 1 4.303 0 . . . . . A 46 SER HB2 . 18606 1 484 . 1 1 47 47 SER HB3 H 1 4.115 0 . . . . . A 46 SER HB3 . 18606 1 485 . 1 1 47 47 SER CA C 13 56.697 0 . . . . . A 46 SER CA . 18606 1 486 . 1 1 47 47 SER CB C 13 65.87 0 . . . . . A 46 SER CB . 18606 1 487 . 1 1 47 47 SER N N 15 105.724 0.024 . . . . . A 46 SER N . 18606 1 488 . 1 1 48 48 THR H H 1 9.323 0.005 . . . . . A 47 THR H . 18606 1 489 . 1 1 48 48 THR HA H 1 3.756 0 . . . . . A 47 THR HA . 18606 1 490 . 1 1 48 48 THR HB H 1 4.123 0 . . . . . A 47 THR HB . 18606 1 491 . 1 1 48 48 THR HG21 H 1 1.125 0 . . . . . A 47 THR HG2 . 18606 1 492 . 1 1 48 48 THR HG22 H 1 1.125 0 . . . . . A 47 THR HG2 . 18606 1 493 . 1 1 48 48 THR HG23 H 1 1.125 0 . . . . . A 47 THR HG2 . 18606 1 494 . 1 1 48 48 THR CA C 13 66.382 0 . . . . . A 47 THR CA . 18606 1 495 . 1 1 48 48 THR CB C 13 67.602 0 . . . . . A 47 THR CB . 18606 1 496 . 1 1 48 48 THR CG2 C 13 22.595 0 . . . . . A 47 THR CG2 . 18606 1 497 . 1 1 48 48 THR N N 15 117.345 0.045 . . . . . A 47 THR N . 18606 1 498 . 1 1 49 49 GLU H H 1 8.65 0.003 . . . . . A 48 GLU H . 18606 1 499 . 1 1 49 49 GLU HA H 1 4.104 0 . . . . . A 48 GLU HA . 18606 1 500 . 1 1 49 49 GLU HB2 H 1 2.106 0 . . . . . A 48 GLU HB2 . 18606 1 501 . 1 1 49 49 GLU HB3 H 1 1.974 0 . . . . . A 48 GLU HB3 . 18606 1 502 . 1 1 49 49 GLU HG2 H 1 2.345 0 . . . . . A 48 GLU HG . 18606 1 503 . 1 1 49 49 GLU HG3 H 1 2.345 0 . . . . . A 48 GLU HG . 18606 1 504 . 1 1 49 49 GLU CA C 13 60.445 0 . . . . . A 48 GLU CA . 18606 1 505 . 1 1 49 49 GLU CB C 13 28.683 0 . . . . . A 48 GLU CB . 18606 1 506 . 1 1 49 49 GLU CG C 13 36.853 0 . . . . . A 48 GLU CG . 18606 1 507 . 1 1 49 49 GLU N N 15 122.803 0.003 . . . . . A 48 GLU N . 18606 1 508 . 1 1 50 50 GLN H H 1 8.098 0.005 . . . . . A 49 GLN H . 18606 1 509 . 1 1 50 50 GLN HA H 1 4.178 0 . . . . . A 49 GLN HA . 18606 1 510 . 1 1 50 50 GLN HB2 H 1 2.699 0.004 . . . . . A 49 GLN HB2 . 18606 1 511 . 1 1 50 50 GLN HB3 H 1 2.504 0.001 . . . . . A 49 GLN HB3 . 18606 1 512 . 1 1 50 50 GLN HG2 H 1 2.431 0 . . . . . A 49 GLN HG2 . 18606 1 513 . 1 1 50 50 GLN HG3 H 1 2.255 0 . . . . . A 49 GLN HG3 . 18606 1 514 . 1 1 50 50 GLN CA C 13 59.171 0 . . . . . A 49 GLN CA . 18606 1 515 . 1 1 50 50 GLN CB C 13 35.241 0.001 . . . . . A 49 GLN CB . 18606 1 516 . 1 1 50 50 GLN CG C 13 30.117 0 . . . . . A 49 GLN CG . 18606 1 517 . 1 1 50 50 GLN N N 15 120.903 0.003 . . . . . A 49 GLN N . 18606 1 518 . 1 1 51 51 LEU H H 1 7.458 0.004 . . . . . A 50 LEU H . 18606 1 519 . 1 1 51 51 LEU HA H 1 4.21 0 . . . . . A 50 LEU HA . 18606 1 520 . 1 1 51 51 LEU HB2 H 1 1.781 0.007 . . . . . A 50 LEU HB2 . 18606 1 521 . 1 1 51 51 LEU HB3 H 1 1.578 0 . . . . . A 50 LEU HB3 . 18606 1 522 . 1 1 51 51 LEU HG H 1 1.759 0 . . . . . A 50 LEU HG . 18606 1 523 . 1 1 51 51 LEU HD11 H 1 0.887 0.001 . . . . . A 50 LEU HD1 . 18606 1 524 . 1 1 51 51 LEU HD12 H 1 0.887 0.001 . . . . . A 50 LEU HD1 . 18606 1 525 . 1 1 51 51 LEU HD13 H 1 0.887 0.001 . . . . . A 50 LEU HD1 . 18606 1 526 . 1 1 51 51 LEU HD21 H 1 0.789 0 . . . . . A 50 LEU HD2 . 18606 1 527 . 1 1 51 51 LEU HD22 H 1 0.789 0 . . . . . A 50 LEU HD2 . 18606 1 528 . 1 1 51 51 LEU HD23 H 1 0.789 0 . . . . . A 50 LEU HD2 . 18606 1 529 . 1 1 51 51 LEU CA C 13 58.476 0 . . . . . A 50 LEU CA . 18606 1 530 . 1 1 51 51 LEU CB C 13 41.282 0 . . . . . A 50 LEU CB . 18606 1 531 . 1 1 51 51 LEU CG C 13 27.191 0 . . . . . A 50 LEU CG . 18606 1 532 . 1 1 51 51 LEU CD1 C 13 24.853 0 . . . . . A 50 LEU CD1 . 18606 1 533 . 1 1 51 51 LEU N N 15 121.507 0.012 . . . . . A 50 LEU N . 18606 1 534 . 1 1 52 52 GLU H H 1 8.688 0.005 . . . . . A 51 GLU H . 18606 1 535 . 1 1 52 52 GLU HA H 1 3.832 0.006 . . . . . A 51 GLU HA . 18606 1 536 . 1 1 52 52 GLU HB2 H 1 2.184 0 . . . . . A 51 GLU HB . 18606 1 537 . 1 1 52 52 GLU HB3 H 1 2.184 0 . . . . . A 51 GLU HB . 18606 1 538 . 1 1 52 52 GLU HG2 H 1 2.562 0 . . . . . A 51 GLU HG2 . 18606 1 539 . 1 1 52 52 GLU HG3 H 1 2.095 0 . . . . . A 51 GLU HG3 . 18606 1 540 . 1 1 52 52 GLU CA C 13 60.71 0.001 . . . . . A 51 GLU CA . 18606 1 541 . 1 1 52 52 GLU CB C 13 29.074 0 . . . . . A 51 GLU CB . 18606 1 542 . 1 1 52 52 GLU CG C 13 37.994 0 . . . . . A 51 GLU CG . 18606 1 543 . 1 1 52 52 GLU N N 15 118.819 0.016 . . . . . A 51 GLU N . 18606 1 544 . 1 1 53 53 SER H H 1 8.443 0.004 . . . . . A 52 SER H . 18606 1 545 . 1 1 53 53 SER HA H 1 4.265 0.003 . . . . . A 52 SER HA . 18606 1 546 . 1 1 53 53 SER HB2 H 1 4.053 0.007 . . . . . A 52 SER HB2 . 18606 1 547 . 1 1 53 53 SER HB3 H 1 4.009 0 . . . . . A 52 SER HB3 . 18606 1 548 . 1 1 53 53 SER CA C 13 61.849 0.08 . . . . . A 52 SER CA . 18606 1 549 . 1 1 53 53 SER CB C 13 62.811 0 . . . . . A 52 SER CB . 18606 1 550 . 1 1 53 53 SER N N 15 114.413 0.011 . . . . . A 52 SER N . 18606 1 551 . 1 1 54 54 TRP H H 1 7.951 0.007 . . . . . A 53 TRP H . 18606 1 552 . 1 1 54 54 TRP HA H 1 4.342 0 . . . . . A 53 TRP HA . 18606 1 553 . 1 1 54 54 TRP HB2 H 1 3.697 0 . . . . . A 53 TRP HB2 . 18606 1 554 . 1 1 54 54 TRP HB3 H 1 3.56 0 . . . . . A 53 TRP HB3 . 18606 1 555 . 1 1 54 54 TRP HD1 H 1 7.814 0.003 . . . . . A 53 TRP HD1 . 18606 1 556 . 1 1 54 54 TRP HE1 H 1 10.561 0.001 . . . . . A 53 TRP HE1 . 18606 1 557 . 1 1 54 54 TRP HE3 H 1 7.465 0.013 . . . . . A 53 TRP HE3 . 18606 1 558 . 1 1 54 54 TRP HZ2 H 1 7.435 0 . . . . . A 53 TRP HZ2 . 18606 1 559 . 1 1 54 54 TRP HZ3 H 1 6.688 0 . . . . . A 53 TRP HZ3 . 18606 1 560 . 1 1 54 54 TRP HH2 H 1 7.149 0 . . . . . A 53 TRP HH2 . 18606 1 561 . 1 1 54 54 TRP CA C 13 60.879 0 . . . . . A 53 TRP CA . 18606 1 562 . 1 1 54 54 TRP CB C 13 27.715 0 . . . . . A 53 TRP CB . 18606 1 563 . 1 1 54 54 TRP CD1 C 13 123.272 0 . . . . . A 53 TRP CD1 . 18606 1 564 . 1 1 54 54 TRP CE3 C 13 128.806 0 . . . . . A 53 TRP CE3 . 18606 1 565 . 1 1 54 54 TRP CZ2 C 13 114.518 0 . . . . . A 53 TRP CZ2 . 18606 1 566 . 1 1 54 54 TRP CZ3 C 13 120.078 0 . . . . . A 53 TRP CZ3 . 18606 1 567 . 1 1 54 54 TRP CH2 C 13 124.994 0 . . . . . A 53 TRP CH2 . 18606 1 568 . 1 1 54 54 TRP N N 15 122.503 0.004 . . . . . A 53 TRP N . 18606 1 569 . 1 1 54 54 TRP NE1 N 15 131.212 0.008 . . . . . A 53 TRP NE1 . 18606 1 570 . 1 1 55 55 PHE H H 1 8.87 0.006 . . . . . A 54 PHE H . 18606 1 571 . 1 1 55 55 PHE HA H 1 3.152 0.002 . . . . . A 54 PHE HA . 18606 1 572 . 1 1 55 55 PHE HB2 H 1 3.019 0.01 . . . . . A 54 PHE HB2 . 18606 1 573 . 1 1 55 55 PHE HB3 H 1 2.659 0.011 . . . . . A 54 PHE HB3 . 18606 1 574 . 1 1 55 55 PHE HD1 H 1 6.279 0.001 . . . . . A 54 PHE HD1 . 18606 1 575 . 1 1 55 55 PHE HD2 H 1 6.279 0.001 . . . . . A 54 PHE HD2 . 18606 1 576 . 1 1 55 55 PHE HE1 H 1 6.875 0 . . . . . A 54 PHE HE1 . 18606 1 577 . 1 1 55 55 PHE HE2 H 1 6.875 0 . . . . . A 54 PHE HE2 . 18606 1 578 . 1 1 55 55 PHE HZ H 1 7.081 0 . . . . . A 54 PHE HZ . 18606 1 579 . 1 1 55 55 PHE CA C 13 60.528 0.035 . . . . . A 54 PHE CA . 18606 1 580 . 1 1 55 55 PHE CB C 13 39.932 0.024 . . . . . A 54 PHE CB . 18606 1 581 . 1 1 55 55 PHE CD1 C 13 132.38 0 . . . . . A 54 PHE CD1 . 18606 1 582 . 1 1 55 55 PHE CD2 C 13 132.38 0 . . . . . A 54 PHE CD2 . 18606 1 583 . 1 1 55 55 PHE CE1 C 13 131.594 0 . . . . . A 54 PHE CE1 . 18606 1 584 . 1 1 55 55 PHE CE2 C 13 131.594 0 . . . . . A 54 PHE CE2 . 18606 1 585 . 1 1 55 55 PHE CZ C 13 130.355 0 . . . . . A 54 PHE CZ . 18606 1 586 . 1 1 55 55 PHE N N 15 120.305 0.004 . . . . . A 54 PHE N . 18606 1 587 . 1 1 56 56 TYR H H 1 8.559 0.006 . . . . . A 55 TYR H . 18606 1 588 . 1 1 56 56 TYR HA H 1 4.002 0 . . . . . A 55 TYR HA . 18606 1 589 . 1 1 56 56 TYR HB2 H 1 3.177 0 . . . . . A 55 TYR HB2 . 18606 1 590 . 1 1 56 56 TYR HB3 H 1 2.896 0 . . . . . A 55 TYR HB3 . 18606 1 591 . 1 1 56 56 TYR HD1 H 1 7.244 0 . . . . . A 55 TYR HD1 . 18606 1 592 . 1 1 56 56 TYR HD2 H 1 7.244 0 . . . . . A 55 TYR HD2 . 18606 1 593 . 1 1 56 56 TYR HE1 H 1 6.901 0 . . . . . A 55 TYR HE1 . 18606 1 594 . 1 1 56 56 TYR HE2 H 1 6.901 0 . . . . . A 55 TYR HE2 . 18606 1 595 . 1 1 56 56 TYR CA C 13 60.357 0 . . . . . A 55 TYR CA . 18606 1 596 . 1 1 56 56 TYR CB C 13 36.503 0 . . . . . A 55 TYR CB . 18606 1 597 . 1 1 56 56 TYR CD1 C 13 134.128 0 . . . . . A 55 TYR CD1 . 18606 1 598 . 1 1 56 56 TYR CD2 C 13 134.128 0 . . . . . A 55 TYR CD2 . 18606 1 599 . 1 1 56 56 TYR CE1 C 13 118.587 0 . . . . . A 55 TYR CE1 . 18606 1 600 . 1 1 56 56 TYR CE2 C 13 118.587 0 . . . . . A 55 TYR CE2 . 18606 1 601 . 1 1 56 56 TYR N N 15 112.996 0 . . . . . A 55 TYR N . 18606 1 602 . 1 1 57 57 GLY H H 1 7.343 0.005 . . . . . A 56 GLY H . 18606 1 603 . 1 1 57 57 GLY HA2 H 1 4.158 0 . . . . . A 56 GLY HA2 . 18606 1 604 . 1 1 57 57 GLY HA3 H 1 3.654 0 . . . . . A 56 GLY HA3 . 18606 1 605 . 1 1 57 57 GLY CA C 13 44.714 0 . . . . . A 56 GLY CA . 18606 1 606 . 1 1 57 57 GLY N N 15 106.555 0.045 . . . . . A 56 GLY N . 18606 1 607 . 1 1 58 58 LEU H H 1 6.874 0.005 . . . . . A 57 LEU H . 18606 1 608 . 1 1 58 58 LEU HA H 1 4.261 0.005 . . . . . A 57 LEU HA . 18606 1 609 . 1 1 58 58 LEU HB2 H 1 1.361 0.03 . . . . . A 57 LEU HB2 . 18606 1 610 . 1 1 58 58 LEU HB3 H 1 0.985 0.009 . . . . . A 57 LEU HB3 . 18606 1 611 . 1 1 58 58 LEU HG H 1 1.312 0.003 . . . . . A 57 LEU HG . 18606 1 612 . 1 1 58 58 LEU HD11 H 1 0.027 0.011 . . . . . A 57 LEU HD1 . 18606 1 613 . 1 1 58 58 LEU HD12 H 1 0.027 0.011 . . . . . A 57 LEU HD1 . 18606 1 614 . 1 1 58 58 LEU HD13 H 1 0.027 0.011 . . . . . A 57 LEU HD1 . 18606 1 615 . 1 1 58 58 LEU HD21 H 1 0.47 0.011 . . . . . A 57 LEU HD2 . 18606 1 616 . 1 1 58 58 LEU HD22 H 1 0.47 0.011 . . . . . A 57 LEU HD2 . 18606 1 617 . 1 1 58 58 LEU HD23 H 1 0.47 0.011 . . . . . A 57 LEU HD2 . 18606 1 618 . 1 1 58 58 LEU CA C 13 53.156 0.076 . . . . . A 57 LEU CA . 18606 1 619 . 1 1 58 58 LEU CB C 13 41.464 0.019 . . . . . A 57 LEU CB . 18606 1 620 . 1 1 58 58 LEU CG C 13 25.363 0.034 . . . . . A 57 LEU CG . 18606 1 621 . 1 1 58 58 LEU CD1 C 13 26.09 0 . . . . . A 57 LEU CD1 . 18606 1 622 . 1 1 58 58 LEU CD2 C 13 21.795 0.015 . . . . . A 57 LEU CD2 . 18606 1 623 . 1 1 58 58 LEU N N 15 122.798 0.012 . . . . . A 57 LEU N . 18606 1 624 . 1 1 59 59 PRO HA H 1 4.428 0.003 . . . . . A 58 PRO HA . 18606 1 625 . 1 1 59 59 PRO HB2 H 1 2.238 0.003 . . . . . A 58 PRO HB2 . 18606 1 626 . 1 1 59 59 PRO HB3 H 1 1.761 0.003 . . . . . A 58 PRO HB3 . 18606 1 627 . 1 1 59 59 PRO HG2 H 1 1.924 0.007 . . . . . A 58 PRO HG . 18606 1 628 . 1 1 59 59 PRO HG3 H 1 1.924 0.007 . . . . . A 58 PRO HG . 18606 1 629 . 1 1 59 59 PRO HD2 H 1 3.748 0 . . . . . A 58 PRO HD2 . 18606 1 630 . 1 1 59 59 PRO HD3 H 1 3.382 0 . . . . . A 58 PRO HD3 . 18606 1 631 . 1 1 59 59 PRO CA C 13 62.581 0 . . . . . A 58 PRO CA . 18606 1 632 . 1 1 59 59 PRO CB C 13 32.129 0.018 . . . . . A 58 PRO CB . 18606 1 633 . 1 1 59 59 PRO CG C 13 27.205 0.003 . . . . . A 58 PRO CG . 18606 1 634 . 1 1 60 60 GLY H H 1 7.948 0.005 . . . . . A 59 GLY H . 18606 1 635 . 1 1 60 60 GLY HA2 H 1 3.963 0 . . . . . A 59 GLY HA2 . 18606 1 636 . 1 1 60 60 GLY HA3 H 1 3.607 0 . . . . . A 59 GLY HA3 . 18606 1 637 . 1 1 60 60 GLY CA C 13 43.72 0 . . . . . A 59 GLY CA . 18606 1 638 . 1 1 60 60 GLY N N 15 105.128 0.012 . . . . . A 59 GLY N . 18606 1 639 . 1 1 61 61 SER H H 1 8.095 0.003 . . . . . A 60 SER H . 18606 1 640 . 1 1 61 61 SER HA H 1 4.517 0.008 . . . . . A 60 SER HA . 18606 1 641 . 1 1 61 61 SER HB2 H 1 3.777 0.01 . . . . . A 60 SER HB . 18606 1 642 . 1 1 61 61 SER HB3 H 1 3.777 0.01 . . . . . A 60 SER HB . 18606 1 643 . 1 1 61 61 SER CA C 13 56.913 0.126 . . . . . A 60 SER CA . 18606 1 644 . 1 1 61 61 SER CB C 13 65.24 0.077 . . . . . A 60 SER CB . 18606 1 645 . 1 1 61 61 SER N N 15 110.915 0.014 . . . . . A 60 SER N . 18606 1 646 . 1 1 62 62 GLY H H 1 8.929 0.005 . . . . . A 61 GLY H . 18606 1 647 . 1 1 62 62 GLY HA2 H 1 4.047 0.001 . . . . . A 61 GLY HA2 . 18606 1 648 . 1 1 62 62 GLY HA3 H 1 3.689 0.004 . . . . . A 61 GLY HA3 . 18606 1 649 . 1 1 62 62 GLY CA C 13 46.961 0.002 . . . . . A 61 GLY CA . 18606 1 650 . 1 1 62 62 GLY N N 15 112.3 0 . . . . . A 61 GLY N . 18606 1 651 . 1 1 63 63 LEU H H 1 9.151 0.004 . . . . . A 62 LEU H . 18606 1 652 . 1 1 63 63 LEU HA H 1 4.203 0.004 . . . . . A 62 LEU HA . 18606 1 653 . 1 1 63 63 LEU HB2 H 1 1.572 0.002 . . . . . A 62 LEU HB . 18606 1 654 . 1 1 63 63 LEU HB3 H 1 1.572 0.002 . . . . . A 62 LEU HB . 18606 1 655 . 1 1 63 63 LEU HG H 1 1.78 0 . . . . . A 62 LEU HG . 18606 1 656 . 1 1 63 63 LEU HD11 H 1 0.892 0 . . . . . A 62 LEU HD1 . 18606 1 657 . 1 1 63 63 LEU HD12 H 1 0.892 0 . . . . . A 62 LEU HD1 . 18606 1 658 . 1 1 63 63 LEU HD13 H 1 0.892 0 . . . . . A 62 LEU HD1 . 18606 1 659 . 1 1 63 63 LEU HD21 H 1 0.788 0.002 . . . . . A 62 LEU HD2 . 18606 1 660 . 1 1 63 63 LEU HD22 H 1 0.788 0.002 . . . . . A 62 LEU HD2 . 18606 1 661 . 1 1 63 63 LEU HD23 H 1 0.788 0.002 . . . . . A 62 LEU HD2 . 18606 1 662 . 1 1 63 63 LEU CA C 13 56.99 0.002 . . . . . A 62 LEU CA . 18606 1 663 . 1 1 63 63 LEU CB C 13 41.353 0 . . . . . A 62 LEU CB . 18606 1 664 . 1 1 63 63 LEU CG C 13 27.019 0 . . . . . A 62 LEU CG . 18606 1 665 . 1 1 63 63 LEU CD1 C 13 25.143 0 . . . . . A 62 LEU CD1 . 18606 1 666 . 1 1 63 63 LEU CD2 C 13 22.952 0.002 . . . . . A 62 LEU CD2 . 18606 1 667 . 1 1 63 63 LEU N N 15 127.516 0.016 . . . . . A 62 LEU N . 18606 1 668 . 1 1 64 64 GLY H H 1 8.526 0.003 . . . . . A 63 GLY H . 18606 1 669 . 1 1 64 64 GLY HA2 H 1 4.033 0 . . . . . A 63 GLY HA2 . 18606 1 670 . 1 1 64 64 GLY HA3 H 1 3.959 0 . . . . . A 63 GLY HA3 . 18606 1 671 . 1 1 64 64 GLY CA C 13 46.941 0 . . . . . A 63 GLY CA . 18606 1 672 . 1 1 64 64 GLY N N 15 108.509 0.008 . . . . . A 63 GLY N . 18606 1 673 . 1 1 65 65 ARG H H 1 7.049 0.007 . . . . . A 64 ARG H . 18606 1 674 . 1 1 65 65 ARG HA H 1 4.077 0.005 . . . . . A 64 ARG HA . 18606 1 675 . 1 1 65 65 ARG HB2 H 1 1.478 0.006 . . . . . A 64 ARG HB2 . 18606 1 676 . 1 1 65 65 ARG HB3 H 1 1.25 0.001 . . . . . A 64 ARG HB3 . 18606 1 677 . 1 1 65 65 ARG HG2 H 1 1.017 0.007 . . . . . A 64 ARG HG2 . 18606 1 678 . 1 1 65 65 ARG HG3 H 1 0.733 0.009 . . . . . A 64 ARG HG3 . 18606 1 679 . 1 1 65 65 ARG HD2 H 1 2.31 0.002 . . . . . A 64 ARG HD2 . 18606 1 680 . 1 1 65 65 ARG HD3 H 1 2.196 0.002 . . . . . A 64 ARG HD3 . 18606 1 681 . 1 1 65 65 ARG CA C 13 59.356 0.019 . . . . . A 64 ARG CA . 18606 1 682 . 1 1 65 65 ARG CB C 13 29.612 0.015 . . . . . A 64 ARG CB . 18606 1 683 . 1 1 65 65 ARG CG C 13 26.708 0.098 . . . . . A 64 ARG CG . 18606 1 684 . 1 1 65 65 ARG CD C 13 42.95 0.008 . . . . . A 64 ARG CD . 18606 1 685 . 1 1 65 65 ARG N N 15 121.857 0 . . . . . A 64 ARG N . 18606 1 686 . 1 1 66 66 ILE H H 1 7.478 0.007 . . . . . A 65 ILE H . 18606 1 687 . 1 1 66 66 ILE HA H 1 4.053 0.005 . . . . . A 65 ILE HA . 18606 1 688 . 1 1 66 66 ILE HB H 1 2.324 0.003 . . . . . A 65 ILE HB . 18606 1 689 . 1 1 66 66 ILE HG12 H 1 1.705 0.006 . . . . . A 65 ILE HG1 . 18606 1 690 . 1 1 66 66 ILE HG13 H 1 1.705 0.006 . . . . . A 65 ILE HG1 . 18606 1 691 . 1 1 66 66 ILE HG21 H 1 1.114 0.004 . . . . . A 65 ILE HG2 . 18606 1 692 . 1 1 66 66 ILE HG22 H 1 1.114 0.004 . . . . . A 65 ILE HG2 . 18606 1 693 . 1 1 66 66 ILE HG23 H 1 1.114 0.004 . . . . . A 65 ILE HG2 . 18606 1 694 . 1 1 66 66 ILE HD11 H 1 0.979 0 . . . . . A 65 ILE HD1 . 18606 1 695 . 1 1 66 66 ILE HD12 H 1 0.979 0 . . . . . A 65 ILE HD1 . 18606 1 696 . 1 1 66 66 ILE HD13 H 1 0.979 0 . . . . . A 65 ILE HD1 . 18606 1 697 . 1 1 66 66 ILE CA C 13 62.488 0.031 . . . . . A 65 ILE CA . 18606 1 698 . 1 1 66 66 ILE CB C 13 36.505 0.002 . . . . . A 65 ILE CB . 18606 1 699 . 1 1 66 66 ILE CG1 C 13 27.992 0.015 . . . . . A 65 ILE CG1 . 18606 1 700 . 1 1 66 66 ILE CG2 C 13 18.249 0 . . . . . A 65 ILE CG2 . 18606 1 701 . 1 1 66 66 ILE CD1 C 13 18.41 0 . . . . . A 65 ILE CD1 . 18606 1 702 . 1 1 66 66 ILE N N 15 118.027 0.019 . . . . . A 65 ILE N . 18606 1 703 . 1 1 67 67 GLU H H 1 8.151 0.004 . . . . . A 66 GLU H . 18606 1 704 . 1 1 67 67 GLU HA H 1 3.863 0.002 . . . . . A 66 GLU HA . 18606 1 705 . 1 1 67 67 GLU HB2 H 1 2.222 0.001 . . . . . A 66 GLU HB . 18606 1 706 . 1 1 67 67 GLU HB3 H 1 2.222 0.001 . . . . . A 66 GLU HB . 18606 1 707 . 1 1 67 67 GLU HG2 H 1 2.156 0.003 . . . . . A 66 GLU HG . 18606 1 708 . 1 1 67 67 GLU HG3 H 1 2.156 0.003 . . . . . A 66 GLU HG . 18606 1 709 . 1 1 67 67 GLU CA C 13 60.22 0.002 . . . . . A 66 GLU CA . 18606 1 710 . 1 1 67 67 GLU CB C 13 29.686 0 . . . . . A 66 GLU CB . 18606 1 711 . 1 1 67 67 GLU CG C 13 36.136 0.021 . . . . . A 66 GLU CG . 18606 1 712 . 1 1 67 67 GLU N N 15 122.681 0.017 . . . . . A 66 GLU N . 18606 1 713 . 1 1 68 68 ASN H H 1 7.793 0.005 . . . . . A 67 ASN H . 18606 1 714 . 1 1 68 68 ASN HA H 1 4.535 0.002 . . . . . A 67 ASN HA . 18606 1 715 . 1 1 68 68 ASN HB2 H 1 2.86 0.007 . . . . . A 67 ASN HB . 18606 1 716 . 1 1 68 68 ASN HB3 H 1 2.86 0.007 . . . . . A 67 ASN HB . 18606 1 717 . 1 1 68 68 ASN CA C 13 56.153 0.079 . . . . . A 67 ASN CA . 18606 1 718 . 1 1 68 68 ASN CB C 13 37.727 0.015 . . . . . A 67 ASN CB . 18606 1 719 . 1 1 68 68 ASN N N 15 117.211 0.006 . . . . . A 67 ASN N . 18606 1 720 . 1 1 69 69 ALA H H 1 8.712 0.003 . . . . . A 68 ALA H . 18606 1 721 . 1 1 69 69 ALA HA H 1 4.074 0.004 . . . . . A 68 ALA HA . 18606 1 722 . 1 1 69 69 ALA HB1 H 1 1.589 0.009 . . . . . A 68 ALA HB . 18606 1 723 . 1 1 69 69 ALA HB2 H 1 1.589 0.009 . . . . . A 68 ALA HB . 18606 1 724 . 1 1 69 69 ALA HB3 H 1 1.589 0.009 . . . . . A 68 ALA HB . 18606 1 725 . 1 1 69 69 ALA CA C 13 55.395 0.03 . . . . . A 68 ALA CA . 18606 1 726 . 1 1 69 69 ALA CB C 13 19.244 0.12 . . . . . A 68 ALA CB . 18606 1 727 . 1 1 69 69 ALA N N 15 123.587 0.015 . . . . . A 68 ALA N . 18606 1 728 . 1 1 70 70 MET H H 1 8.791 0.002 . . . . . A 69 MET H . 18606 1 729 . 1 1 70 70 MET HA H 1 3.926 0.004 . . . . . A 69 MET HA . 18606 1 730 . 1 1 70 70 MET HB2 H 1 3.141 0.002 . . . . . A 69 MET HB2 . 18606 1 731 . 1 1 70 70 MET HB3 H 1 2.223 0.016 . . . . . A 69 MET HB3 . 18606 1 732 . 1 1 70 70 MET HG2 H 1 2.398 0.002 . . . . . A 69 MET HG . 18606 1 733 . 1 1 70 70 MET HG3 H 1 2.398 0.002 . . . . . A 69 MET HG . 18606 1 734 . 1 1 70 70 MET HE1 H 1 2.042 0.013 . . . . . A 69 MET HE . 18606 1 735 . 1 1 70 70 MET HE2 H 1 2.042 0.013 . . . . . A 69 MET HE . 18606 1 736 . 1 1 70 70 MET HE3 H 1 2.042 0.013 . . . . . A 69 MET HE . 18606 1 737 . 1 1 70 70 MET CA C 13 60.283 0.026 . . . . . A 69 MET CA . 18606 1 738 . 1 1 70 70 MET CB C 13 33.01 0.008 . . . . . A 69 MET CB . 18606 1 739 . 1 1 70 70 MET N N 15 116.599 0 . . . . . A 69 MET N . 18606 1 740 . 1 1 71 71 ASN H H 1 8.393 0.004 . . . . . A 70 ASN H . 18606 1 741 . 1 1 71 71 ASN HA H 1 4.498 0 . . . . . A 70 ASN HA . 18606 1 742 . 1 1 71 71 ASN HB2 H 1 3.052 0 . . . . . A 70 ASN HB2 . 18606 1 743 . 1 1 71 71 ASN HB3 H 1 2.88 0 . . . . . A 70 ASN HB3 . 18606 1 744 . 1 1 71 71 ASN CA C 13 55.879 0 . . . . . A 70 ASN CA . 18606 1 745 . 1 1 71 71 ASN CB C 13 37.8 0 . . . . . A 70 ASN CB . 18606 1 746 . 1 1 71 71 ASN N N 15 119.061 0.001 . . . . . A 70 ASN N . 18606 1 747 . 1 1 72 72 GLU H H 1 8.193 0.004 . . . . . A 71 GLU H . 18606 1 748 . 1 1 72 72 GLU HA H 1 4.204 0.005 . . . . . A 71 GLU HA . 18606 1 749 . 1 1 72 72 GLU HB2 H 1 2.518 0.007 . . . . . A 71 GLU HB . 18606 1 750 . 1 1 72 72 GLU HB3 H 1 2.518 0.007 . . . . . A 71 GLU HB . 18606 1 751 . 1 1 72 72 GLU HG2 H 1 2.524 0.008 . . . . . A 71 GLU HG . 18606 1 752 . 1 1 72 72 GLU HG3 H 1 2.524 0.008 . . . . . A 71 GLU HG . 18606 1 753 . 1 1 72 72 GLU CA C 13 59.491 0.083 . . . . . A 71 GLU CA . 18606 1 754 . 1 1 72 72 GLU CB C 13 30.043 0.013 . . . . . A 71 GLU CB . 18606 1 755 . 1 1 72 72 GLU CG C 13 36.808 0.02 . . . . . A 71 GLU CG . 18606 1 756 . 1 1 72 72 GLU N N 15 119.078 0.018 . . . . . A 71 GLU N . 18606 1 757 . 1 1 73 73 ILE H H 1 8.051 0.003 . . . . . A 72 ILE H . 18606 1 758 . 1 1 73 73 ILE HA H 1 3.77 0.003 . . . . . A 72 ILE HA . 18606 1 759 . 1 1 73 73 ILE HB H 1 1.784 0 . . . . . A 72 ILE HB . 18606 1 760 . 1 1 73 73 ILE HG12 H 1 0.799 0.001 . . . . . A 72 ILE HG1 . 18606 1 761 . 1 1 73 73 ILE HG13 H 1 0.799 0.001 . . . . . A 72 ILE HG1 . 18606 1 762 . 1 1 73 73 ILE HG21 H 1 0.754 0.011 . . . . . A 72 ILE HG2 . 18606 1 763 . 1 1 73 73 ILE HG22 H 1 0.754 0.011 . . . . . A 72 ILE HG2 . 18606 1 764 . 1 1 73 73 ILE HG23 H 1 0.754 0.011 . . . . . A 72 ILE HG2 . 18606 1 765 . 1 1 73 73 ILE HD11 H 1 0.759 0 . . . . . A 72 ILE HD1 . 18606 1 766 . 1 1 73 73 ILE HD12 H 1 0.759 0 . . . . . A 72 ILE HD1 . 18606 1 767 . 1 1 73 73 ILE HD13 H 1 0.759 0 . . . . . A 72 ILE HD1 . 18606 1 768 . 1 1 73 73 ILE CA C 13 64.936 0 . . . . . A 72 ILE CA . 18606 1 769 . 1 1 73 73 ILE CB C 13 38.177 0.019 . . . . . A 72 ILE CB . 18606 1 770 . 1 1 73 73 ILE CG1 C 13 29.716 0.094 . . . . . A 72 ILE CG1 . 18606 1 771 . 1 1 73 73 ILE CG2 C 13 18.012 0.001 . . . . . A 72 ILE CG2 . 18606 1 772 . 1 1 73 73 ILE CD1 C 13 17.796 0.074 . . . . . A 72 ILE CD1 . 18606 1 773 . 1 1 73 73 ILE N N 15 117.447 0.036 . . . . . A 72 ILE N . 18606 1 774 . 1 1 74 74 SER H H 1 8.27 0.007 . . . . . A 73 SER H . 18606 1 775 . 1 1 74 74 SER HA H 1 4.364 0.005 . . . . . A 73 SER HA . 18606 1 776 . 1 1 74 74 SER HB2 H 1 4.023 0.005 . . . . . A 73 SER HB2 . 18606 1 777 . 1 1 74 74 SER HB3 H 1 3.856 0.001 . . . . . A 73 SER HB3 . 18606 1 778 . 1 1 74 74 SER CA C 13 60.687 0.077 . . . . . A 73 SER CA . 18606 1 779 . 1 1 74 74 SER CB C 13 64.045 0.083 . . . . . A 73 SER CB . 18606 1 780 . 1 1 74 74 SER N N 15 113.516 0.018 . . . . . A 73 SER N . 18606 1 781 . 1 1 75 75 ARG H H 1 7.77 0.006 . . . . . A 74 ARG H . 18606 1 782 . 1 1 75 75 ARG HA H 1 4.31 0.003 . . . . . A 74 ARG HA . 18606 1 783 . 1 1 75 75 ARG HB2 H 1 1.949 0.004 . . . . . A 74 ARG HB . 18606 1 784 . 1 1 75 75 ARG HB3 H 1 1.949 0.004 . . . . . A 74 ARG HB . 18606 1 785 . 1 1 75 75 ARG HG2 H 1 1.71 0.008 . . . . . A 74 ARG HG . 18606 1 786 . 1 1 75 75 ARG HG3 H 1 1.71 0.008 . . . . . A 74 ARG HG . 18606 1 787 . 1 1 75 75 ARG HD2 H 1 3.242 0.007 . . . . . A 74 ARG HD . 18606 1 788 . 1 1 75 75 ARG HD3 H 1 3.242 0.007 . . . . . A 74 ARG HD . 18606 1 789 . 1 1 75 75 ARG CA C 13 57.075 0.024 . . . . . A 74 ARG CA . 18606 1 790 . 1 1 75 75 ARG CB C 13 30.221 0.019 . . . . . A 74 ARG CB . 18606 1 791 . 1 1 75 75 ARG CG C 13 27.299 0.019 . . . . . A 74 ARG CG . 18606 1 792 . 1 1 75 75 ARG CD C 13 43.634 0.027 . . . . . A 74 ARG CD . 18606 1 793 . 1 1 75 75 ARG N N 15 121.31 0.014 . . . . . A 74 ARG N . 18606 1 794 . 1 1 76 76 ARG H H 1 8.103 0.004 . . . . . A 75 ARG H . 18606 1 795 . 1 1 76 76 ARG HA H 1 4.336 0.022 . . . . . A 75 ARG HA . 18606 1 796 . 1 1 76 76 ARG HB2 H 1 1.868 0 . . . . . A 75 ARG HB . 18606 1 797 . 1 1 76 76 ARG HB3 H 1 1.868 0 . . . . . A 75 ARG HB . 18606 1 798 . 1 1 76 76 ARG HG2 H 1 1.707 0.011 . . . . . A 75 ARG HG . 18606 1 799 . 1 1 76 76 ARG HG3 H 1 1.707 0.011 . . . . . A 75 ARG HG . 18606 1 800 . 1 1 76 76 ARG HD2 H 1 3.271 0 . . . . . A 75 ARG HD . 18606 1 801 . 1 1 76 76 ARG HD3 H 1 3.271 0 . . . . . A 75 ARG HD . 18606 1 802 . 1 1 76 76 ARG CA C 13 56.524 0.23 . . . . . A 75 ARG CA . 18606 1 803 . 1 1 76 76 ARG CB C 13 30.833 0 . . . . . A 75 ARG CB . 18606 1 804 . 1 1 76 76 ARG CG C 13 27.236 0 . . . . . A 75 ARG CG . 18606 1 805 . 1 1 76 76 ARG CD C 13 43.49 0 . . . . . A 75 ARG CD . 18606 1 806 . 1 1 76 76 ARG N N 15 121.619 0.013 . . . . . A 75 ARG N . 18606 1 807 . 1 1 77 77 GLU H H 1 8.432 0.003 . . . . . A 76 GLU H . 18606 1 808 . 1 1 77 77 GLU HA H 1 4.293 0.004 . . . . . A 76 GLU HA . 18606 1 809 . 1 1 77 77 GLU HB2 H 1 2.056 0.009 . . . . . A 76 GLU HB2 . 18606 1 810 . 1 1 77 77 GLU HB3 H 1 1.94 0.005 . . . . . A 76 GLU HB3 . 18606 1 811 . 1 1 77 77 GLU HG2 H 1 2.304 0.001 . . . . . A 76 GLU HG2 . 18606 1 812 . 1 1 77 77 GLU HG3 H 1 2.257 0 . . . . . A 76 GLU HG3 . 18606 1 813 . 1 1 77 77 GLU CA C 13 56.628 0 . . . . . A 76 GLU CA . 18606 1 814 . 1 1 77 77 GLU CB C 13 30.435 0.092 . . . . . A 76 GLU CB . 18606 1 815 . 1 1 77 77 GLU CG C 13 36.384 0 . . . . . A 76 GLU CG . 18606 1 816 . 1 1 77 77 GLU N N 15 121.672 0.015 . . . . . A 76 GLU N . 18606 1 817 . 1 1 78 78 ASN H H 1 8.421 0.004 . . . . . A 77 ASN H . 18606 1 818 . 1 1 78 78 ASN HA H 1 5.014 0.004 . . . . . A 77 ASN HA . 18606 1 819 . 1 1 78 78 ASN HB2 H 1 2.81 0.003 . . . . . A 77 ASN HB2 . 18606 1 820 . 1 1 78 78 ASN HB3 H 1 2.663 0 . . . . . A 77 ASN HB3 . 18606 1 821 . 1 1 78 78 ASN CA C 13 51.55 0.035 . . . . . A 77 ASN CA . 18606 1 822 . 1 1 78 78 ASN CB C 13 39.081 0.084 . . . . . A 77 ASN CB . 18606 1 823 . 1 1 78 78 ASN N N 15 120.135 0.032 . . . . . A 77 ASN N . 18606 1 stop_ save_