data_18821 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18821 _Entry.Title ; 1H, 13C and 15N assignments of Apo-acyl carrier protein of Pseudomonas aeruginosa. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-05 _Entry.Accession_date 2012-11-05 _Entry.Last_release_date . _Entry.Original_release_date . _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 _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 Stuart Parnham . R. . 18821 2 Brendan Duggan . . . 18821 3 Amancio Roca . . . 18821 4 Yong-Mei Zhang . . . 18821 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Medical University of South Carolina' . 18821 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18821 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 337 18821 '15N chemical shifts' 82 18821 '1H chemical shifts' 547 18821 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 2 . . 2014-02-17 2012-11-05 update BMRB 'update entry citation' 18821 1 . . 2012-12-04 2012-11-05 original author 'original release' 18821 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18819 ApoAcpP-3 18821 BMRB 18820 ApoAcpP-1 18821 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18821 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21152998 _Citation.Full_citation . _Citation.Title 'NMR assignments of the N-terminal domain of Nephila clavipes spidroin 1.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 5 _Citation.Journal_issue 2 _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 131 _Citation.Page_last 133 _Citation.Year 2011 _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 Stuart Parnham . . . 18821 1 2 William Gaines . A. . 18821 1 3 Brendan Duggan . M. . 18821 1 4 William Marcotte . R. Jr. 18821 1 5 Mirko Hennig . . . 18821 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18821 _Assembly.ID 1 _Assembly.Name ApoAcpP _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 ApoAcpP 1 $ApoAcpP A . yes native no no . . . 18821 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ApoAcpP _Entity.Sf_category entity _Entity.Sf_framecode ApoAcpP _Entity.Entry_ID 18821 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ApoAcpP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMSTIEERVKKIVAEQLG VKEEEVTNSASFVEDLGADS LDTVELVMALEEEFETEIPD EKAEKITTVQEAIDYIVAHQ Q ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18331 . PaAcpP . . . . . 100.00 81 100.00 100.00 1.31e-47 . . . . 18821 1 2 no DBJ BAK90915 . "acyl carrier protein [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 3 no DBJ BAP22431 . "acyl carrier protein [Pseudomonas aeruginosa]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 4 no DBJ BAP50057 . "acyl carrier protein [Pseudomonas aeruginosa]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 5 no DBJ BAQ38943 . "acyl carrier protein [Pseudomonas aeruginosa]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 6 no DBJ BAR67004 . "acyl carrier protein 1 [Pseudomonas aeruginosa]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 7 no EMBL CAW26824 . "acyl carrier protein [Pseudomonas aeruginosa LESB58]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 8 no EMBL CCQ85094 . "Acyl carrier protein [Pseudomonas aeruginosa 18A]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 9 no EMBL CDF85073 . "hypothetical protein PKB_3735 [Pseudomonas knackmussii B13]" . . . . . 96.30 78 98.72 100.00 4.90e-44 . . . . 18821 1 10 no EMBL CDH70383 . "hypothetical protein P38_2101 [Pseudomonas aeruginosa MH38]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 11 no EMBL CDH76426 . "hypothetical protein PAMH27_2021 [Pseudomonas aeruginosa MH27]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 12 no GB AAB94392 . "acyl carrier protein [Pseudomonas aeruginosa PAO1]" . . . . . 96.30 78 98.72 98.72 3.25e-43 . . . . 18821 1 13 no GB AAG06354 . "acyl carrier protein [Pseudomonas aeruginosa PAO1]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 14 no GB ABJ12204 . "acyl carrier protein [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 15 no GB ABR81030 . "acyl carrier protein [Pseudomonas aeruginosa PA7]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 16 no GB AEO74481 . "acyl carrier protein [Pseudomonas aeruginosa M18]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 17 no REF NP_251656 . "acyl carrier protein [Pseudomonas aeruginosa PAO1]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 18 no REF WP_003091135 . "MULTISPECIES: acyl carrier protein [Pseudomonas]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 19 no REF WP_007160597 . "MULTISPECIES: acyl carrier protein [Pseudomonas]" . . . . . 96.30 78 98.72 100.00 4.90e-44 . . . . 18821 1 20 no REF WP_015477931 . "MULTISPECIES: acyl carrier protein [Pseudomonas]" . . . . . 95.06 78 98.70 100.00 2.89e-43 . . . . 18821 1 21 no SP O54439 . "RecName: Full=Acyl carrier protein 1; Short=ACP 1" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18821 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'acyl group carriers in bacterial fatty acid biosynthesis.' 18821 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 . 18821 1 2 . SER . 18821 1 3 . HIS . 18821 1 4 . MET . 18821 1 5 . SER . 18821 1 6 . THR . 18821 1 7 . ILE . 18821 1 8 . GLU . 18821 1 9 . GLU . 18821 1 10 . ARG . 18821 1 11 . VAL . 18821 1 12 . LYS . 18821 1 13 . LYS . 18821 1 14 . ILE . 18821 1 15 . VAL . 18821 1 16 . ALA . 18821 1 17 . GLU . 18821 1 18 . GLN . 18821 1 19 . LEU . 18821 1 20 . GLY . 18821 1 21 . VAL . 18821 1 22 . LYS . 18821 1 23 . GLU . 18821 1 24 . GLU . 18821 1 25 . GLU . 18821 1 26 . VAL . 18821 1 27 . THR . 18821 1 28 . ASN . 18821 1 29 . SER . 18821 1 30 . ALA . 18821 1 31 . SER . 18821 1 32 . PHE . 18821 1 33 . VAL . 18821 1 34 . GLU . 18821 1 35 . ASP . 18821 1 36 . LEU . 18821 1 37 . GLY . 18821 1 38 . ALA . 18821 1 39 . ASP . 18821 1 40 . SER . 18821 1 41 . LEU . 18821 1 42 . ASP . 18821 1 43 . THR . 18821 1 44 . VAL . 18821 1 45 . GLU . 18821 1 46 . LEU . 18821 1 47 . VAL . 18821 1 48 . MET . 18821 1 49 . ALA . 18821 1 50 . LEU . 18821 1 51 . GLU . 18821 1 52 . GLU . 18821 1 53 . GLU . 18821 1 54 . PHE . 18821 1 55 . GLU . 18821 1 56 . THR . 18821 1 57 . GLU . 18821 1 58 . ILE . 18821 1 59 . PRO . 18821 1 60 . ASP . 18821 1 61 . GLU . 18821 1 62 . LYS . 18821 1 63 . ALA . 18821 1 64 . GLU . 18821 1 65 . LYS . 18821 1 66 . ILE . 18821 1 67 . THR . 18821 1 68 . THR . 18821 1 69 . VAL . 18821 1 70 . GLN . 18821 1 71 . GLU . 18821 1 72 . ALA . 18821 1 73 . ILE . 18821 1 74 . ASP . 18821 1 75 . TYR . 18821 1 76 . ILE . 18821 1 77 . VAL . 18821 1 78 . ALA . 18821 1 79 . HIS . 18821 1 80 . GLN . 18821 1 81 . GLN . 18821 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 18821 1 . SER 2 2 18821 1 . HIS 3 3 18821 1 . MET 4 4 18821 1 . SER 5 5 18821 1 . THR 6 6 18821 1 . ILE 7 7 18821 1 . GLU 8 8 18821 1 . GLU 9 9 18821 1 . ARG 10 10 18821 1 . VAL 11 11 18821 1 . LYS 12 12 18821 1 . LYS 13 13 18821 1 . ILE 14 14 18821 1 . VAL 15 15 18821 1 . ALA 16 16 18821 1 . GLU 17 17 18821 1 . GLN 18 18 18821 1 . LEU 19 19 18821 1 . GLY 20 20 18821 1 . VAL 21 21 18821 1 . LYS 22 22 18821 1 . GLU 23 23 18821 1 . GLU 24 24 18821 1 . GLU 25 25 18821 1 . VAL 26 26 18821 1 . THR 27 27 18821 1 . ASN 28 28 18821 1 . SER 29 29 18821 1 . ALA 30 30 18821 1 . SER 31 31 18821 1 . PHE 32 32 18821 1 . VAL 33 33 18821 1 . GLU 34 34 18821 1 . ASP 35 35 18821 1 . LEU 36 36 18821 1 . GLY 37 37 18821 1 . ALA 38 38 18821 1 . ASP 39 39 18821 1 . SER 40 40 18821 1 . LEU 41 41 18821 1 . ASP 42 42 18821 1 . THR 43 43 18821 1 . VAL 44 44 18821 1 . GLU 45 45 18821 1 . LEU 46 46 18821 1 . VAL 47 47 18821 1 . MET 48 48 18821 1 . ALA 49 49 18821 1 . LEU 50 50 18821 1 . GLU 51 51 18821 1 . GLU 52 52 18821 1 . GLU 53 53 18821 1 . PHE 54 54 18821 1 . GLU 55 55 18821 1 . THR 56 56 18821 1 . GLU 57 57 18821 1 . ILE 58 58 18821 1 . PRO 59 59 18821 1 . ASP 60 60 18821 1 . GLU 61 61 18821 1 . LYS 62 62 18821 1 . ALA 63 63 18821 1 . GLU 64 64 18821 1 . LYS 65 65 18821 1 . ILE 66 66 18821 1 . THR 67 67 18821 1 . THR 68 68 18821 1 . VAL 69 69 18821 1 . GLN 70 70 18821 1 . GLU 71 71 18821 1 . ALA 72 72 18821 1 . ILE 73 73 18821 1 . ASP 74 74 18821 1 . TYR 75 75 18821 1 . ILE 76 76 18821 1 . VAL 77 77 18821 1 . ALA 78 78 18821 1 . HIS 79 79 18821 1 . GLN 80 80 18821 1 . GLN 81 81 18821 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 18821 _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 $ApoAcpP . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 18821 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 18821 _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 $ApoAcpP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET14b . . . . . . 18821 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-ApoAcpP _Sample.Sf_category sample _Sample.Sf_framecode 15N-ApoAcpP _Sample.Entry_ID 18821 _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 ApoAcpP '[U-99% 15N]' . . 1 $ApoAcpP . . 1.0 . . mM . . . . 18821 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18821 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18821 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18821 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18821 1 stop_ save_ save_13C15N-ApoAcpP _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-ApoAcpP _Sample.Entry_ID 18821 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ApoAcpP '[U-99% 13C; U-99% 15N]' . . 1 $ApoAcpP . . 1.0 . . mM . . . . 18821 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18821 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18821 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18821 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18821 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 18821 _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' 70 . mM 18821 1 pH 7.0 . pH 18821 1 pressure 1 . atm 18821 1 temperature 298 . K 18821 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18821 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18821 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18821 1 processing 18821 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 18821 _Software.ID 2 _Software.Name CcpNMR _Software.Version 2.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18821 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18821 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_MUSC600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode MUSC600 _NMR_spectrometer.Entry_ID 18821 _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_MUSC850 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode MUSC850 _NMR_spectrometer.Entry_ID 18821 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 18821 _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 MUSC600 Bruker Avance . 600 . . . 18821 1 2 MUSC850 Bruker Avance . 850 . . . 18821 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 18821 _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 $15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 1 $MUSC600 . . . . . . . . . . . . . . . . 18821 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $13C15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 1 $MUSC600 . . . . . . . . . . . . . . . . 18821 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $13C15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 1 $MUSC600 . . . . . . . . . . . . . . . . 18821 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $13C15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 1 $MUSC600 . . . . . . . . . . . . . . . . 18821 1 5 '3D HNCACB' no . . . . . . . . . . 2 $13C15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 1 $MUSC600 . . . . . . . . . . . . . . . . 18821 1 6 '3D HNCO' no . . . . . . . . . . 2 $13C15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 1 $MUSC600 . . . . . . . . . . . . . . . . 18821 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $13C15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 1 $MUSC600 . . . . . . . . . . . . . . . . 18821 1 8 '3D H(CCO)NH' no . . . . . . . . . . 2 $13C15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 1 $MUSC600 . . . . . . . . . . . . . . . . 18821 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $13C15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 1 $MUSC600 . . . . . . . . . . . . . . . . 18821 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 2 $MUSC850 . . . . . . . . . . . . . . . . 18821 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $13C15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 2 $MUSC850 . . . . . . . . . . . . . . . . 18821 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $13C15N-ApoAcpP isotropic . . 1 $sample_conditions_1 . . . 2 $MUSC850 . . . . . . . . . . . . . . . . 18821 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 18821 _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 . . . . . . . . . 18821 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18821 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18821 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 18821 _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 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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' . . . 18821 1 2 '2D 1H-13C HSQC aliphatic' . . . 18821 1 3 '2D 1H-13C HSQC aromatic' . . . 18821 1 4 '3D CBCA(CO)NH' . . . 18821 1 5 '3D HNCACB' . . . 18821 1 6 '3D HNCO' . . . 18821 1 7 '3D HBHA(CO)NH' . . . 18821 1 8 '3D H(CCO)NH' . . . 18821 1 9 '3D HCCH-TOCSY' . . . 18821 1 10 '3D 1H-15N NOESY' . . . 18821 1 11 '3D 1H-13C NOESY aliphatic' . . . 18821 1 12 '3D 1H-13C NOESY aromatic' . . . 18821 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 HIS HA H 1 4.343 0.03 . 1 . . . . 3 HIS HA . 18821 1 2 . 1 1 3 3 HIS HB2 H 1 3.039 0.03 . 1 . . . . 3 HIS HB2 . 18821 1 3 . 1 1 3 3 HIS HB3 H 1 3.147 0.03 . 1 . . . . 3 HIS HB3 . 18821 1 4 . 1 1 3 3 HIS HD1 H 1 6.825 0.03 . 1 . . . . 3 HIS HD1 . 18821 1 5 . 1 1 3 3 HIS C C 13 174.987 0.3 . 1 . . . . 3 HIS C . 18821 1 6 . 1 1 3 3 HIS CB C 13 29.612 0.3 . 1 . . . . 3 HIS CB . 18821 1 7 . 1 1 4 4 MET H H 1 8.358 0.001 . 1 . . . . 4 MET H . 18821 1 8 . 1 1 4 4 MET HA H 1 4.380 0.03 . 1 . . . . 4 MET HA . 18821 1 9 . 1 1 4 4 MET HB2 H 1 1.978 0.03 . 1 . . . . 4 MET HB2 . 18821 1 10 . 1 1 4 4 MET HB3 H 1 2.081 0.03 . 1 . . . . 4 MET HB3 . 18821 1 11 . 1 1 4 4 MET HG2 H 1 2.508 0.03 . 1 . . . . 4 MET HG2 . 18821 1 12 . 1 1 4 4 MET HG3 H 1 2.508 0.03 . 1 . . . . 4 MET HG3 . 18821 1 13 . 1 1 4 4 MET HE1 H 1 2.099 0.03 . 1 . . . . 4 MET HE1 . 18821 1 14 . 1 1 4 4 MET HE2 H 1 2.099 0.03 . 1 . . . . 4 MET HE2 . 18821 1 15 . 1 1 4 4 MET HE3 H 1 2.099 0.03 . 1 . . . . 4 MET HE3 . 18821 1 16 . 1 1 4 4 MET C C 13 176.557 0.3 . 1 . . . . 4 MET C . 18821 1 17 . 1 1 4 4 MET CA C 13 56.308 0.3 . 1 . . . . 4 MET CA . 18821 1 18 . 1 1 4 4 MET CB C 13 32.183 0.057 . 1 . . . . 4 MET CB . 18821 1 19 . 1 1 4 4 MET CG C 13 31.869 0.3 . 1 . . . . 4 MET CG . 18821 1 20 . 1 1 4 4 MET N N 15 120.829 0.005 . 1 . . . . 4 MET N . 18821 1 21 . 1 1 5 5 SER H H 1 8.153 0.001 . 1 . . . . 5 SER H . 18821 1 22 . 1 1 5 5 SER HA H 1 4.365 0.03 . 1 . . . . 5 SER HA . 18821 1 23 . 1 1 5 5 SER HB2 H 1 3.815 0.03 . 1 . . . . 5 SER HB2 . 18821 1 24 . 1 1 5 5 SER HB3 H 1 3.872 0.03 . 1 . . . . 5 SER HB3 . 18821 1 25 . 1 1 5 5 SER C C 13 174.911 0.3 . 1 . . . . 5 SER C . 18821 1 26 . 1 1 5 5 SER CA C 13 58.763 0.3 . 1 . . . . 5 SER CA . 18821 1 27 . 1 1 5 5 SER CB C 13 64.141 0.068 . 1 . . . . 5 SER CB . 18821 1 28 . 1 1 5 5 SER N N 15 116.122 0.007 . 1 . . . . 5 SER N . 18821 1 29 . 1 1 6 6 THR H H 1 8.265 0.002 . 1 . . . . 6 THR H . 18821 1 30 . 1 1 6 6 THR HA H 1 4.412 0.03 . 1 . . . . 6 THR HA . 18821 1 31 . 1 1 6 6 THR HB H 1 4.563 0.03 . 1 . . . . 6 THR HB . 18821 1 32 . 1 1 6 6 THR HG21 H 1 1.266 0.008 . 1 . . . . 6 THR HG21 . 18821 1 33 . 1 1 6 6 THR HG22 H 1 1.266 0.008 . 1 . . . . 6 THR HG22 . 18821 1 34 . 1 1 6 6 THR HG23 H 1 1.266 0.008 . 1 . . . . 6 THR HG23 . 18821 1 35 . 1 1 6 6 THR C C 13 175.526 0.3 . 1 . . . . 6 THR C . 18821 1 36 . 1 1 6 6 THR CA C 13 62.100 0.040 . 1 . . . . 6 THR CA . 18821 1 37 . 1 1 6 6 THR CB C 13 70.748 0.047 . 1 . . . . 6 THR CB . 18821 1 38 . 1 1 6 6 THR CG2 C 13 21.886 0.024 . 1 . . . . 6 THR CG2 . 18821 1 39 . 1 1 6 6 THR N N 15 114.345 0.016 . 1 . . . . 6 THR N . 18821 1 40 . 1 1 7 7 ILE H H 1 8.348 0.002 . 1 . . . . 7 ILE H . 18821 1 41 . 1 1 7 7 ILE HA H 1 3.701 0.03 . 1 . . . . 7 ILE HA . 18821 1 42 . 1 1 7 7 ILE HB H 1 1.802 0.03 . 1 . . . . 7 ILE HB . 18821 1 43 . 1 1 7 7 ILE HG12 H 1 1.208 0.03 . 1 . . . . 7 ILE HG12 . 18821 1 44 . 1 1 7 7 ILE HG13 H 1 1.208 0.03 . 1 . . . . 7 ILE HG13 . 18821 1 45 . 1 1 7 7 ILE HG21 H 1 0.807 0.03 . 1 . . . . 7 ILE HG21 . 18821 1 46 . 1 1 7 7 ILE HG22 H 1 0.807 0.03 . 1 . . . . 7 ILE HG22 . 18821 1 47 . 1 1 7 7 ILE HG23 H 1 0.807 0.03 . 1 . . . . 7 ILE HG23 . 18821 1 48 . 1 1 7 7 ILE HD11 H 1 0.721 0.089 . 1 . . . . 7 ILE HD11 . 18821 1 49 . 1 1 7 7 ILE HD12 H 1 0.721 0.089 . 1 . . . . 7 ILE HD12 . 18821 1 50 . 1 1 7 7 ILE HD13 H 1 0.721 0.089 . 1 . . . . 7 ILE HD13 . 18821 1 51 . 1 1 7 7 ILE C C 13 177.441 0.3 . 1 . . . . 7 ILE C . 18821 1 52 . 1 1 7 7 ILE CA C 13 66.031 0.112 . 1 . . . . 7 ILE CA . 18821 1 53 . 1 1 7 7 ILE CB C 13 37.134 0.031 . 1 . . . . 7 ILE CB . 18821 1 54 . 1 1 7 7 ILE CG1 C 13 29.143 0.3 . 1 . . . . 7 ILE CG1 . 18821 1 55 . 1 1 7 7 ILE CG2 C 13 17.970 0.3 . 1 . . . . 7 ILE CG2 . 18821 1 56 . 1 1 7 7 ILE CD1 C 13 12.987 0.029 . 1 . . . . 7 ILE CD1 . 18821 1 57 . 1 1 7 7 ILE N N 15 121.725 0.072 . 1 . . . . 7 ILE N . 18821 1 58 . 1 1 8 8 GLU H H 1 8.544 0.002 . 1 . . . . 8 GLU H . 18821 1 59 . 1 1 8 8 GLU HA H 1 3.622 0.03 . 1 . . . . 8 GLU HA . 18821 1 60 . 1 1 8 8 GLU HB2 H 1 1.943 0.03 . 1 . . . . 8 GLU HB2 . 18821 1 61 . 1 1 8 8 GLU HB3 H 1 1.943 0.03 . 1 . . . . 8 GLU HB3 . 18821 1 62 . 1 1 8 8 GLU HG2 H 1 2.105 0.03 . 1 . . . . 8 GLU HG2 . 18821 1 63 . 1 1 8 8 GLU HG3 H 1 2.105 0.03 . 1 . . . . 8 GLU HG3 . 18821 1 64 . 1 1 8 8 GLU C C 13 179.711 0.3 . 1 . . . . 8 GLU C . 18821 1 65 . 1 1 8 8 GLU CA C 13 60.547 0.143 . 1 . . . . 8 GLU CA . 18821 1 66 . 1 1 8 8 GLU CB C 13 29.705 0.072 . 1 . . . . 8 GLU CB . 18821 1 67 . 1 1 8 8 GLU CG C 13 36.439 0.3 . 1 . . . . 8 GLU CG . 18821 1 68 . 1 1 8 8 GLU N N 15 118.518 0.020 . 1 . . . . 8 GLU N . 18821 1 69 . 1 1 9 9 GLU H H 1 7.821 0.002 . 1 . . . . 9 GLU H . 18821 1 70 . 1 1 9 9 GLU HA H 1 3.853 0.03 . 1 . . . . 9 GLU HA . 18821 1 71 . 1 1 9 9 GLU HB2 H 1 1.983 0.03 . 1 . . . . 9 GLU HB2 . 18821 1 72 . 1 1 9 9 GLU HB3 H 1 2.169 0.03 . 1 . . . . 9 GLU HB3 . 18821 1 73 . 1 1 9 9 GLU HG2 H 1 2.290 0.03 . 1 . . . . 9 GLU HG2 . 18821 1 74 . 1 1 9 9 GLU HG3 H 1 2.290 0.03 . 1 . . . . 9 GLU HG3 . 18821 1 75 . 1 1 9 9 GLU C C 13 179.447 0.3 . 1 . . . . 9 GLU C . 18821 1 76 . 1 1 9 9 GLU CA C 13 59.459 0.088 . 1 . . . . 9 GLU CA . 18821 1 77 . 1 1 9 9 GLU CB C 13 29.814 0.104 . 1 . . . . 9 GLU CB . 18821 1 78 . 1 1 9 9 GLU CG C 13 36.909 0.3 . 1 . . . . 9 GLU CG . 18821 1 79 . 1 1 9 9 GLU N N 15 117.275 0.011 . 1 . . . . 9 GLU N . 18821 1 80 . 1 1 10 10 ARG H H 1 8.220 0.001 . 1 . . . . 10 ARG H . 18821 1 81 . 1 1 10 10 ARG HA H 1 3.949 0.03 . 1 . . . . 10 ARG HA . 18821 1 82 . 1 1 10 10 ARG HB2 H 1 2.054 0.03 . 1 . . . . 10 ARG HB2 . 18821 1 83 . 1 1 10 10 ARG HB3 H 1 1.899 0.03 . 1 . . . . 10 ARG HB3 . 18821 1 84 . 1 1 10 10 ARG HG2 H 1 1.628 0.03 . 1 . . . . 10 ARG HG2 . 18821 1 85 . 1 1 10 10 ARG HG3 H 1 1.628 0.03 . 1 . . . . 10 ARG HG3 . 18821 1 86 . 1 1 10 10 ARG HD2 H 1 3.018 0.132 . 1 . . . . 10 ARG HD2 . 18821 1 87 . 1 1 10 10 ARG HD3 H 1 3.156 0.007 . 1 . . . . 10 ARG HD3 . 18821 1 88 . 1 1 10 10 ARG C C 13 179.063 0.3 . 1 . . . . 10 ARG C . 18821 1 89 . 1 1 10 10 ARG CA C 13 59.575 0.045 . 1 . . . . 10 ARG CA . 18821 1 90 . 1 1 10 10 ARG CB C 13 32.324 0.035 . 1 . . . . 10 ARG CB . 18821 1 91 . 1 1 10 10 ARG CG C 13 27.021 0.3 . 1 . . . . 10 ARG CG . 18821 1 92 . 1 1 10 10 ARG CD C 13 44.423 0.083 . 1 . . . . 10 ARG CD . 18821 1 93 . 1 1 10 10 ARG N N 15 119.360 0.005 . 1 . . . . 10 ARG N . 18821 1 94 . 1 1 11 11 VAL H H 1 8.897 0.003 . 1 . . . . 11 VAL H . 18821 1 95 . 1 1 11 11 VAL HA H 1 3.517 0.03 . 1 . . . . 11 VAL HA . 18821 1 96 . 1 1 11 11 VAL HB H 1 2.060 0.03 . 1 . . . . 11 VAL HB . 18821 1 97 . 1 1 11 11 VAL HG11 H 1 0.825 0.03 . 1 . . . . 11 VAL HG11 . 18821 1 98 . 1 1 11 11 VAL HG12 H 1 0.825 0.03 . 1 . . . . 11 VAL HG12 . 18821 1 99 . 1 1 11 11 VAL HG13 H 1 0.825 0.03 . 1 . . . . 11 VAL HG13 . 18821 1 100 . 1 1 11 11 VAL HG21 H 1 0.922 0.03 . 1 . . . . 11 VAL HG21 . 18821 1 101 . 1 1 11 11 VAL HG22 H 1 0.922 0.03 . 1 . . . . 11 VAL HG22 . 18821 1 102 . 1 1 11 11 VAL HG23 H 1 0.922 0.03 . 1 . . . . 11 VAL HG23 . 18821 1 103 . 1 1 11 11 VAL C C 13 177.546 0.3 . 1 . . . . 11 VAL C . 18821 1 104 . 1 1 11 11 VAL CA C 13 67.760 0.119 . 1 . . . . 11 VAL CA . 18821 1 105 . 1 1 11 11 VAL CB C 13 31.510 0.041 . 1 . . . . 11 VAL CB . 18821 1 106 . 1 1 11 11 VAL CG1 C 13 21.671 0.3 . 1 . . . . 11 VAL CG1 . 18821 1 107 . 1 1 11 11 VAL CG2 C 13 24.245 0.3 . 1 . . . . 11 VAL CG2 . 18821 1 108 . 1 1 11 11 VAL N N 15 118.820 0.019 . 1 . . . . 11 VAL N . 18821 1 109 . 1 1 12 12 LYS H H 1 8.051 0.001 . 1 . . . . 12 LYS H . 18821 1 110 . 1 1 12 12 LYS HA H 1 3.627 0.03 . 1 . . . . 12 LYS HA . 18821 1 111 . 1 1 12 12 LYS HB2 H 1 1.746 0.03 . 1 . . . . 12 LYS HB2 . 18821 1 112 . 1 1 12 12 LYS HB3 H 1 1.891 0.03 . 1 . . . . 12 LYS HB3 . 18821 1 113 . 1 1 12 12 LYS HG2 H 1 1.029 0.03 . 1 . . . . 12 LYS HG2 . 18821 1 114 . 1 1 12 12 LYS HG3 H 1 1.029 0.03 . 1 . . . . 12 LYS HG3 . 18821 1 115 . 1 1 12 12 LYS HD2 H 1 1.697 0.03 . 1 . . . . 12 LYS HD2 . 18821 1 116 . 1 1 12 12 LYS HD3 H 1 1.697 0.03 . 1 . . . . 12 LYS HD3 . 18821 1 117 . 1 1 12 12 LYS HE2 H 1 2.650 0.03 . 1 . . . . 12 LYS HE2 . 18821 1 118 . 1 1 12 12 LYS HE3 H 1 2.650 0.03 . 1 . . . . 12 LYS HE3 . 18821 1 119 . 1 1 12 12 LYS C C 13 177.905 0.3 . 1 . . . . 12 LYS C . 18821 1 120 . 1 1 12 12 LYS CA C 13 61.868 0.029 . 1 . . . . 12 LYS CA . 18821 1 121 . 1 1 12 12 LYS CB C 13 32.345 0.056 . 1 . . . . 12 LYS CB . 18821 1 122 . 1 1 12 12 LYS CG C 13 27.610 0.3 . 1 . . . . 12 LYS CG . 18821 1 123 . 1 1 12 12 LYS CD C 13 29.767 0.3 . 1 . . . . 12 LYS CD . 18821 1 124 . 1 1 12 12 LYS CE C 13 42.514 0.3 . 1 . . . . 12 LYS CE . 18821 1 125 . 1 1 12 12 LYS N N 15 117.225 0.010 . 1 . . . . 12 LYS N . 18821 1 126 . 1 1 13 13 LYS H H 1 7.795 0.002 . 1 . . . . 13 LYS H . 18821 1 127 . 1 1 13 13 LYS HA H 1 3.899 0.03 . 1 . . . . 13 LYS HA . 18821 1 128 . 1 1 13 13 LYS HB2 H 1 1.859 0.03 . 1 . . . . 13 LYS HB2 . 18821 1 129 . 1 1 13 13 LYS HB3 H 1 1.827 0.03 . 1 . . . . 13 LYS HB3 . 18821 1 130 . 1 1 13 13 LYS HG2 H 1 1.296 0.03 . 1 . . . . 13 LYS HG2 . 18821 1 131 . 1 1 13 13 LYS HG3 H 1 1.296 0.03 . 1 . . . . 13 LYS HG3 . 18821 1 132 . 1 1 13 13 LYS HD2 H 1 1.434 0.03 . 1 . . . . 13 LYS HD2 . 18821 1 133 . 1 1 13 13 LYS HD3 H 1 1.434 0.03 . 1 . . . . 13 LYS HD3 . 18821 1 134 . 1 1 13 13 LYS HE2 H 1 2.876 0.03 . 1 . . . . 13 LYS HE2 . 18821 1 135 . 1 1 13 13 LYS HE3 H 1 2.876 0.03 . 1 . . . . 13 LYS HE3 . 18821 1 136 . 1 1 13 13 LYS C C 13 178.514 0.3 . 1 . . . . 13 LYS C . 18821 1 137 . 1 1 13 13 LYS CA C 13 59.806 0.022 . 1 . . . . 13 LYS CA . 18821 1 138 . 1 1 13 13 LYS CB C 13 32.426 0.016 . 1 . . . . 13 LYS CB . 18821 1 139 . 1 1 13 13 LYS CG C 13 24.755 0.3 . 1 . . . . 13 LYS CG . 18821 1 140 . 1 1 13 13 LYS CD C 13 29.128 0.3 . 1 . . . . 13 LYS CD . 18821 1 141 . 1 1 13 13 LYS CE C 13 42.094 0.3 . 1 . . . . 13 LYS CE . 18821 1 142 . 1 1 13 13 LYS N N 15 118.567 0.010 . 1 . . . . 13 LYS N . 18821 1 143 . 1 1 14 14 ILE H H 1 7.610 0.002 . 1 . . . . 14 ILE H . 18821 1 144 . 1 1 14 14 ILE HA H 1 3.772 0.03 . 1 . . . . 14 ILE HA . 18821 1 145 . 1 1 14 14 ILE HB H 1 1.986 0.03 . 1 . . . . 14 ILE HB . 18821 1 146 . 1 1 14 14 ILE HG12 H 1 1.397 0.03 . 1 . . . . 14 ILE HG12 . 18821 1 147 . 1 1 14 14 ILE HG13 H 1 1.397 0.03 . 1 . . . . 14 ILE HG13 . 18821 1 148 . 1 1 14 14 ILE HG21 H 1 0.772 0.03 . 1 . . . . 14 ILE HG21 . 18821 1 149 . 1 1 14 14 ILE HG22 H 1 0.772 0.03 . 1 . . . . 14 ILE HG22 . 18821 1 150 . 1 1 14 14 ILE HG23 H 1 0.772 0.03 . 1 . . . . 14 ILE HG23 . 18821 1 151 . 1 1 14 14 ILE HD11 H 1 0.728 0.03 . 1 . . . . 14 ILE HD11 . 18821 1 152 . 1 1 14 14 ILE HD12 H 1 0.728 0.03 . 1 . . . . 14 ILE HD12 . 18821 1 153 . 1 1 14 14 ILE HD13 H 1 0.728 0.03 . 1 . . . . 14 ILE HD13 . 18821 1 154 . 1 1 14 14 ILE C C 13 178.163 0.3 . 1 . . . . 14 ILE C . 18821 1 155 . 1 1 14 14 ILE CA C 13 63.936 0.016 . 1 . . . . 14 ILE CA . 18821 1 156 . 1 1 14 14 ILE CB C 13 37.280 0.056 . 1 . . . . 14 ILE CB . 18821 1 157 . 1 1 14 14 ILE CG1 C 13 29.216 0.3 . 1 . . . . 14 ILE CG1 . 18821 1 158 . 1 1 14 14 ILE CG2 C 13 17.993 0.3 . 1 . . . . 14 ILE CG2 . 18821 1 159 . 1 1 14 14 ILE CD1 C 13 12.957 0.3 . 1 . . . . 14 ILE CD1 . 18821 1 160 . 1 1 14 14 ILE N N 15 119.693 0.008 . 1 . . . . 14 ILE N . 18821 1 161 . 1 1 15 15 VAL H H 1 8.449 0.002 . 1 . . . . 15 VAL H . 18821 1 162 . 1 1 15 15 VAL HA H 1 3.232 0.03 . 1 . . . . 15 VAL HA . 18821 1 163 . 1 1 15 15 VAL HB H 1 2.152 0.03 . 1 . . . . 15 VAL HB . 18821 1 164 . 1 1 15 15 VAL HG11 H 1 0.779 0.03 . 1 . . . . 15 VAL HG11 . 18821 1 165 . 1 1 15 15 VAL HG12 H 1 0.779 0.03 . 1 . . . . 15 VAL HG12 . 18821 1 166 . 1 1 15 15 VAL HG13 H 1 0.779 0.03 . 1 . . . . 15 VAL HG13 . 18821 1 167 . 1 1 15 15 VAL HG21 H 1 1.002 0.03 . 1 . . . . 15 VAL HG21 . 18821 1 168 . 1 1 15 15 VAL HG22 H 1 1.002 0.03 . 1 . . . . 15 VAL HG22 . 18821 1 169 . 1 1 15 15 VAL HG23 H 1 1.002 0.03 . 1 . . . . 15 VAL HG23 . 18821 1 170 . 1 1 15 15 VAL C C 13 176.876 0.3 . 1 . . . . 15 VAL C . 18821 1 171 . 1 1 15 15 VAL CA C 13 67.071 0.030 . 1 . . . . 15 VAL CA . 18821 1 172 . 1 1 15 15 VAL CB C 13 31.462 0.061 . 1 . . . . 15 VAL CB . 18821 1 173 . 1 1 15 15 VAL CG1 C 13 23.502 0.3 . 1 . . . . 15 VAL CG1 . 18821 1 174 . 1 1 15 15 VAL CG2 C 13 22.944 0.3 . 1 . . . . 15 VAL CG2 . 18821 1 175 . 1 1 15 15 VAL N N 15 119.505 0.013 . 1 . . . . 15 VAL N . 18821 1 176 . 1 1 16 16 ALA H H 1 8.131 0.002 . 1 . . . . 16 ALA H . 18821 1 177 . 1 1 16 16 ALA HA H 1 3.788 0.03 . 1 . . . . 16 ALA HA . 18821 1 178 . 1 1 16 16 ALA HB1 H 1 1.442 0.03 . 1 . . . . 16 ALA HB1 . 18821 1 179 . 1 1 16 16 ALA HB2 H 1 1.442 0.03 . 1 . . . . 16 ALA HB2 . 18821 1 180 . 1 1 16 16 ALA HB3 H 1 1.442 0.03 . 1 . . . . 16 ALA HB3 . 18821 1 181 . 1 1 16 16 ALA C C 13 179.952 0.3 . 1 . . . . 16 ALA C . 18821 1 182 . 1 1 16 16 ALA CA C 13 55.553 0.089 . 1 . . . . 16 ALA CA . 18821 1 183 . 1 1 16 16 ALA CB C 13 17.980 0.012 . 1 . . . . 16 ALA CB . 18821 1 184 . 1 1 16 16 ALA N N 15 120.129 0.008 . 1 . . . . 16 ALA N . 18821 1 185 . 1 1 17 17 GLU H H 1 8.026 0.002 . 1 . . . . 17 GLU H . 18821 1 186 . 1 1 17 17 GLU HA H 1 3.938 0.03 . 1 . . . . 17 GLU HA . 18821 1 187 . 1 1 17 17 GLU HB2 H 1 1.956 0.03 . 1 . . . . 17 GLU HB2 . 18821 1 188 . 1 1 17 17 GLU HB3 H 1 2.100 0.03 . 1 . . . . 17 GLU HB3 . 18821 1 189 . 1 1 17 17 GLU HG2 H 1 2.211 0.03 . 1 . . . . 17 GLU HG2 . 18821 1 190 . 1 1 17 17 GLU HG3 H 1 2.391 0.03 . 1 . . . . 17 GLU HG3 . 18821 1 191 . 1 1 17 17 GLU C C 13 179.757 0.3 . 1 . . . . 17 GLU C . 18821 1 192 . 1 1 17 17 GLU CA C 13 58.986 0.007 . 1 . . . . 17 GLU CA . 18821 1 193 . 1 1 17 17 GLU CB C 13 29.685 0.089 . 1 . . . . 17 GLU CB . 18821 1 194 . 1 1 17 17 GLU CG C 13 36.159 0.3 . 1 . . . . 17 GLU CG . 18821 1 195 . 1 1 17 17 GLU N N 15 116.006 0.006 . 1 . . . . 17 GLU N . 18821 1 196 . 1 1 18 18 GLN H H 1 8.558 0.001 . 1 . . . . 18 GLN H . 18821 1 197 . 1 1 18 18 GLN HA H 1 3.820 0.03 . 1 . . . . 18 GLN HA . 18821 1 198 . 1 1 18 18 GLN HB2 H 1 1.981 0.03 . 1 . . . . 18 GLN HB2 . 18821 1 199 . 1 1 18 18 GLN HB3 H 1 2.095 0.03 . 1 . . . . 18 GLN HB3 . 18821 1 200 . 1 1 18 18 GLN HG2 H 1 2.355 0.03 . 1 . . . . 18 GLN HG2 . 18821 1 201 . 1 1 18 18 GLN HG3 H 1 2.355 0.03 . 1 . . . . 18 GLN HG3 . 18821 1 202 . 1 1 18 18 GLN HE21 H 1 6.962 0.03 . 1 . . . . 18 GLN HE21 . 18821 1 203 . 1 1 18 18 GLN HE22 H 1 7.878 0.018 . 1 . . . . 18 GLN HE22 . 18821 1 204 . 1 1 18 18 GLN C C 13 177.500 0.3 . 1 . . . . 18 GLN C . 18821 1 205 . 1 1 18 18 GLN CA C 13 57.956 0.3 . 1 . . . . 18 GLN CA . 18821 1 206 . 1 1 18 18 GLN CB C 13 28.330 0.023 . 1 . . . . 18 GLN CB . 18821 1 207 . 1 1 18 18 GLN CG C 13 34.400 0.3 . 1 . . . . 18 GLN CG . 18821 1 208 . 1 1 18 18 GLN N N 15 113.033 0.3 . 1 . . . . 18 GLN N . 18821 1 209 . 1 1 18 18 GLN NE2 N 15 113.588 0.003 . 1 . . . . 18 GLN NE2 . 18821 1 210 . 1 1 19 19 LEU H H 1 8.027 0.001 . 1 . . . . 19 LEU H . 18821 1 211 . 1 1 19 19 LEU HA H 1 4.388 0.017 . 1 . . . . 19 LEU HA . 18821 1 212 . 1 1 19 19 LEU HB2 H 1 1.707 0.03 . 1 . . . . 19 LEU HB2 . 18821 1 213 . 1 1 19 19 LEU HB3 H 1 1.707 0.03 . 1 . . . . 19 LEU HB3 . 18821 1 214 . 1 1 19 19 LEU HG H 1 1.579 0.03 . 1 . . . . 19 LEU HG . 18821 1 215 . 1 1 19 19 LEU HD11 H 1 0.794 0.03 . 1 . . . . 19 LEU HD11 . 18821 1 216 . 1 1 19 19 LEU HD12 H 1 0.794 0.03 . 1 . . . . 19 LEU HD12 . 18821 1 217 . 1 1 19 19 LEU HD13 H 1 0.794 0.03 . 1 . . . . 19 LEU HD13 . 18821 1 218 . 1 1 19 19 LEU HD21 H 1 0.649 0.03 . 1 . . . . 19 LEU HD21 . 18821 1 219 . 1 1 19 19 LEU HD22 H 1 0.649 0.03 . 1 . . . . 19 LEU HD22 . 18821 1 220 . 1 1 19 19 LEU HD23 H 1 0.649 0.03 . 1 . . . . 19 LEU HD23 . 18821 1 221 . 1 1 19 19 LEU C C 13 177.271 0.3 . 1 . . . . 19 LEU C . 18821 1 222 . 1 1 19 19 LEU CA C 13 54.268 0.073 . 1 . . . . 19 LEU CA . 18821 1 223 . 1 1 19 19 LEU CB C 13 40.836 0.072 . 1 . . . . 19 LEU CB . 18821 1 224 . 1 1 19 19 LEU CG C 13 27.086 0.3 . 1 . . . . 19 LEU CG . 18821 1 225 . 1 1 19 19 LEU CD1 C 13 22.274 0.3 . 1 . . . . 19 LEU CD1 . 18821 1 226 . 1 1 19 19 LEU N N 15 112.949 0.010 . 1 . . . . 19 LEU N . 18821 1 227 . 1 1 20 20 GLY H H 1 7.708 0.002 . 1 . . . . 20 GLY H . 18821 1 228 . 1 1 20 20 GLY HA2 H 1 3.835 0.002 . 1 . . . . 20 GLY HA2 . 18821 1 229 . 1 1 20 20 GLY HA3 H 1 3.879 0.03 . 1 . . . . 20 GLY HA3 . 18821 1 230 . 1 1 20 20 GLY C C 13 175.004 0.3 . 1 . . . . 20 GLY C . 18821 1 231 . 1 1 20 20 GLY CA C 13 47.140 0.090 . 1 . . . . 20 GLY CA . 18821 1 232 . 1 1 20 20 GLY N N 15 109.696 0.006 . 1 . . . . 20 GLY N . 18821 1 233 . 1 1 21 21 VAL H H 1 7.563 0.001 . 1 . . . . 21 VAL H . 18821 1 234 . 1 1 21 21 VAL HA H 1 4.549 0.03 . 1 . . . . 21 VAL HA . 18821 1 235 . 1 1 21 21 VAL HB H 1 2.133 0.03 . 1 . . . . 21 VAL HB . 18821 1 236 . 1 1 21 21 VAL HG11 H 1 0.638 0.03 . 1 . . . . 21 VAL HG11 . 18821 1 237 . 1 1 21 21 VAL HG12 H 1 0.638 0.03 . 1 . . . . 21 VAL HG12 . 18821 1 238 . 1 1 21 21 VAL HG13 H 1 0.638 0.03 . 1 . . . . 21 VAL HG13 . 18821 1 239 . 1 1 21 21 VAL HG21 H 1 0.808 0.03 . 1 . . . . 21 VAL HG21 . 18821 1 240 . 1 1 21 21 VAL HG22 H 1 0.808 0.03 . 1 . . . . 21 VAL HG22 . 18821 1 241 . 1 1 21 21 VAL HG23 H 1 0.808 0.03 . 1 . . . . 21 VAL HG23 . 18821 1 242 . 1 1 21 21 VAL C C 13 174.746 0.3 . 1 . . . . 21 VAL C . 18821 1 243 . 1 1 21 21 VAL CA C 13 58.787 0.036 . 1 . . . . 21 VAL CA . 18821 1 244 . 1 1 21 21 VAL CB C 13 33.891 0.042 . 1 . . . . 21 VAL CB . 18821 1 245 . 1 1 21 21 VAL CG1 C 13 19.592 0.3 . 1 . . . . 21 VAL CG1 . 18821 1 246 . 1 1 21 21 VAL CG2 C 13 21.585 0.3 . 1 . . . . 21 VAL CG2 . 18821 1 247 . 1 1 21 21 VAL N N 15 112.601 0.004 . 1 . . . . 21 VAL N . 18821 1 248 . 1 1 22 22 LYS H H 1 8.334 0.001 . 1 . . . . 22 LYS H . 18821 1 249 . 1 1 22 22 LYS HA H 1 4.168 0.03 . 1 . . . . 22 LYS HA . 18821 1 250 . 1 1 22 22 LYS HB2 H 1 1.942 0.03 . 1 . . . . 22 LYS HB2 . 18821 1 251 . 1 1 22 22 LYS HB3 H 1 1.942 0.03 . 1 . . . . 22 LYS HB3 . 18821 1 252 . 1 1 22 22 LYS HG2 H 1 1.428 0.03 . 1 . . . . 22 LYS HG2 . 18821 1 253 . 1 1 22 22 LYS HG3 H 1 1.428 0.03 . 1 . . . . 22 LYS HG3 . 18821 1 254 . 1 1 22 22 LYS HD2 H 1 1.549 0.03 . 1 . . . . 22 LYS HD2 . 18821 1 255 . 1 1 22 22 LYS HD3 H 1 1.549 0.03 . 1 . . . . 22 LYS HD3 . 18821 1 256 . 1 1 22 22 LYS HE2 H 1 2.924 0.03 . 1 . . . . 22 LYS HE2 . 18821 1 257 . 1 1 22 22 LYS HE3 H 1 2.924 0.03 . 1 . . . . 22 LYS HE3 . 18821 1 258 . 1 1 22 22 LYS C C 13 178.819 0.3 . 1 . . . . 22 LYS C . 18821 1 259 . 1 1 22 22 LYS CA C 13 56.293 0.042 . 1 . . . . 22 LYS CA . 18821 1 260 . 1 1 22 22 LYS CB C 13 32.583 0.027 . 1 . . . . 22 LYS CB . 18821 1 261 . 1 1 22 22 LYS CG C 13 25.124 0.3 . 1 . . . . 22 LYS CG . 18821 1 262 . 1 1 22 22 LYS CD C 13 28.791 0.3 . 1 . . . . 22 LYS CD . 18821 1 263 . 1 1 22 22 LYS CE C 13 42.081 0.3 . 1 . . . . 22 LYS CE . 18821 1 264 . 1 1 22 22 LYS N N 15 120.587 0.028 . 1 . . . . 22 LYS N . 18821 1 265 . 1 1 23 23 GLU H H 1 8.959 0.001 . 1 . . . . 23 GLU H . 18821 1 266 . 1 1 23 23 GLU HA H 1 3.620 0.03 . 1 . . . . 23 GLU HA . 18821 1 267 . 1 1 23 23 GLU HB2 H 1 1.905 0.03 . 1 . . . . 23 GLU HB2 . 18821 1 268 . 1 1 23 23 GLU HB3 H 1 1.905 0.03 . 1 . . . . 23 GLU HB3 . 18821 1 269 . 1 1 23 23 GLU HG2 H 1 2.139 0.03 . 1 . . . . 23 GLU HG2 . 18821 1 270 . 1 1 23 23 GLU HG3 H 1 2.139 0.03 . 1 . . . . 23 GLU HG3 . 18821 1 271 . 1 1 23 23 GLU C C 13 179.117 0.3 . 1 . . . . 23 GLU C . 18821 1 272 . 1 1 23 23 GLU CA C 13 60.969 0.038 . 1 . . . . 23 GLU CA . 18821 1 273 . 1 1 23 23 GLU CB C 13 29.351 0.027 . 1 . . . . 23 GLU CB . 18821 1 274 . 1 1 23 23 GLU CG C 13 36.733 0.3 . 1 . . . . 23 GLU CG . 18821 1 275 . 1 1 23 23 GLU N N 15 123.642 0.019 . 1 . . . . 23 GLU N . 18821 1 276 . 1 1 24 24 GLU H H 1 9.232 0.001 . 1 . . . . 24 GLU H . 18821 1 277 . 1 1 24 24 GLU HA H 1 4.044 0.03 . 1 . . . . 24 GLU HA . 18821 1 278 . 1 1 24 24 GLU HB2 H 1 1.946 0.03 . 1 . . . . 24 GLU HB2 . 18821 1 279 . 1 1 24 24 GLU HB3 H 1 1.946 0.03 . 1 . . . . 24 GLU HB3 . 18821 1 280 . 1 1 24 24 GLU HG2 H 1 2.178 0.03 . 1 . . . . 24 GLU HG2 . 18821 1 281 . 1 1 24 24 GLU HG3 H 1 2.178 0.03 . 1 . . . . 24 GLU HG3 . 18821 1 282 . 1 1 24 24 GLU C C 13 177.270 0.3 . 1 . . . . 24 GLU C . 18821 1 283 . 1 1 24 24 GLU CA C 13 58.684 0.053 . 1 . . . . 24 GLU CA . 18821 1 284 . 1 1 24 24 GLU CB C 13 28.648 0.013 . 1 . . . . 24 GLU CB . 18821 1 285 . 1 1 24 24 GLU CG C 13 36.096 0.3 . 1 . . . . 24 GLU CG . 18821 1 286 . 1 1 24 24 GLU N N 15 116.026 0.004 . 1 . . . . 24 GLU N . 18821 1 287 . 1 1 25 25 GLU H H 1 7.740 0.001 . 1 . . . . 25 GLU H . 18821 1 288 . 1 1 25 25 GLU HA H 1 4.154 0.03 . 1 . . . . 25 GLU HA . 18821 1 289 . 1 1 25 25 GLU HB2 H 1 2.084 0.03 . 1 . . . . 25 GLU HB2 . 18821 1 290 . 1 1 25 25 GLU HB3 H 1 2.084 0.03 . 1 . . . . 25 GLU HB3 . 18821 1 291 . 1 1 25 25 GLU HG2 H 1 2.172 0.03 . 1 . . . . 25 GLU HG2 . 18821 1 292 . 1 1 25 25 GLU HG3 H 1 2.172 0.03 . 1 . . . . 25 GLU HG3 . 18821 1 293 . 1 1 25 25 GLU C C 13 176.053 0.3 . 1 . . . . 25 GLU C . 18821 1 294 . 1 1 25 25 GLU CA C 13 56.399 0.013 . 1 . . . . 25 GLU CA . 18821 1 295 . 1 1 25 25 GLU CB C 13 29.811 0.075 . 1 . . . . 25 GLU CB . 18821 1 296 . 1 1 25 25 GLU CG C 13 37.320 0.3 . 1 . . . . 25 GLU CG . 18821 1 297 . 1 1 25 25 GLU N N 15 117.071 0.007 . 1 . . . . 25 GLU N . 18821 1 298 . 1 1 26 26 VAL H H 1 7.492 0.002 . 1 . . . . 26 VAL H . 18821 1 299 . 1 1 26 26 VAL HA H 1 3.681 0.03 . 1 . . . . 26 VAL HA . 18821 1 300 . 1 1 26 26 VAL HB H 1 2.279 0.03 . 1 . . . . 26 VAL HB . 18821 1 301 . 1 1 26 26 VAL HG11 H 1 0.811 0.03 . 1 . . . . 26 VAL HG11 . 18821 1 302 . 1 1 26 26 VAL HG12 H 1 0.811 0.03 . 1 . . . . 26 VAL HG12 . 18821 1 303 . 1 1 26 26 VAL HG13 H 1 0.811 0.03 . 1 . . . . 26 VAL HG13 . 18821 1 304 . 1 1 26 26 VAL HG21 H 1 0.920 0.03 . 1 . . . . 26 VAL HG21 . 18821 1 305 . 1 1 26 26 VAL HG22 H 1 0.920 0.03 . 1 . . . . 26 VAL HG22 . 18821 1 306 . 1 1 26 26 VAL HG23 H 1 0.920 0.03 . 1 . . . . 26 VAL HG23 . 18821 1 307 . 1 1 26 26 VAL C C 13 174.432 0.3 . 1 . . . . 26 VAL C . 18821 1 308 . 1 1 26 26 VAL CA C 13 63.037 0.040 . 1 . . . . 26 VAL CA . 18821 1 309 . 1 1 26 26 VAL CB C 13 30.354 0.032 . 1 . . . . 26 VAL CB . 18821 1 310 . 1 1 26 26 VAL CG1 C 13 21.894 0.3 . 1 . . . . 26 VAL CG1 . 18821 1 311 . 1 1 26 26 VAL CG2 C 13 23.747 0.3 . 1 . . . . 26 VAL CG2 . 18821 1 312 . 1 1 26 26 VAL N N 15 121.388 0.007 . 1 . . . . 26 VAL N . 18821 1 313 . 1 1 27 27 THR H H 1 7.128 0.001 . 1 . . . . 27 THR H . 18821 1 314 . 1 1 27 27 THR HA H 1 4.379 0.03 . 1 . . . . 27 THR HA . 18821 1 315 . 1 1 27 27 THR HB H 1 4.531 0.019 . 1 . . . . 27 THR HB . 18821 1 316 . 1 1 27 27 THR HG21 H 1 1.106 0.03 . 1 . . . . 27 THR HG21 . 18821 1 317 . 1 1 27 27 THR HG22 H 1 1.106 0.03 . 1 . . . . 27 THR HG22 . 18821 1 318 . 1 1 27 27 THR HG23 H 1 1.106 0.03 . 1 . . . . 27 THR HG23 . 18821 1 319 . 1 1 27 27 THR C C 13 175.289 0.3 . 1 . . . . 27 THR C . 18821 1 320 . 1 1 27 27 THR CA C 13 59.663 0.054 . 1 . . . . 27 THR CA . 18821 1 321 . 1 1 27 27 THR CB C 13 70.458 0.092 . 1 . . . . 27 THR CB . 18821 1 322 . 1 1 27 27 THR CG2 C 13 21.815 0.3 . 1 . . . . 27 THR CG2 . 18821 1 323 . 1 1 27 27 THR N N 15 116.274 0.011 . 1 . . . . 27 THR N . 18821 1 324 . 1 1 28 28 ASN H H 1 8.566 0.001 . 1 . . . . 28 ASN H . 18821 1 325 . 1 1 28 28 ASN HA H 1 3.861 0.03 . 1 . . . . 28 ASN HA . 18821 1 326 . 1 1 28 28 ASN HB2 H 1 2.603 0.03 . 1 . . . . 28 ASN HB2 . 18821 1 327 . 1 1 28 28 ASN HB3 H 1 2.904 0.03 . 1 . . . . 28 ASN HB3 . 18821 1 328 . 1 1 28 28 ASN HD21 H 1 7.078 0.005 . 1 . . . . 28 ASN HD21 . 18821 1 329 . 1 1 28 28 ASN HD22 H 1 7.627 0.002 . 1 . . . . 28 ASN HD22 . 18821 1 330 . 1 1 28 28 ASN C C 13 175.148 0.3 . 1 . . . . 28 ASN C . 18821 1 331 . 1 1 28 28 ASN CA C 13 57.523 0.053 . 1 . . . . 28 ASN CA . 18821 1 332 . 1 1 28 28 ASN CB C 13 36.459 0.019 . 1 . . . . 28 ASN CB . 18821 1 333 . 1 1 28 28 ASN CG C 13 176.665 0.017 . 1 . . . . 28 ASN CG . 18821 1 334 . 1 1 28 28 ASN N N 15 118.775 0.013 . 1 . . . . 28 ASN N . 18821 1 335 . 1 1 28 28 ASN ND2 N 15 111.354 0.027 . 1 . . . . 28 ASN ND2 . 18821 1 336 . 1 1 29 29 SER H H 1 7.678 0.001 . 1 . . . . 29 SER H . 18821 1 337 . 1 1 29 29 SER HA H 1 4.291 0.03 . 1 . . . . 29 SER HA . 18821 1 338 . 1 1 29 29 SER HB2 H 1 3.696 0.03 . 1 . . . . 29 SER HB2 . 18821 1 339 . 1 1 29 29 SER HB3 H 1 3.920 0.03 . 1 . . . . 29 SER HB3 . 18821 1 340 . 1 1 29 29 SER C C 13 174.071 0.3 . 1 . . . . 29 SER C . 18821 1 341 . 1 1 29 29 SER CA C 13 57.980 0.054 . 1 . . . . 29 SER CA . 18821 1 342 . 1 1 29 29 SER CB C 13 63.748 0.079 . 1 . . . . 29 SER CB . 18821 1 343 . 1 1 29 29 SER N N 15 125.933 0.004 . 1 . . . . 29 SER N . 18821 1 344 . 1 1 30 30 ALA H H 1 7.181 0.001 . 1 . . . . 30 ALA H . 18821 1 345 . 1 1 30 30 ALA HA H 1 4.062 0.03 . 1 . . . . 30 ALA HA . 18821 1 346 . 1 1 30 30 ALA HB1 H 1 1.314 0.03 . 1 . . . . 30 ALA HB1 . 18821 1 347 . 1 1 30 30 ALA HB2 H 1 1.314 0.03 . 1 . . . . 30 ALA HB2 . 18821 1 348 . 1 1 30 30 ALA HB3 H 1 1.314 0.03 . 1 . . . . 30 ALA HB3 . 18821 1 349 . 1 1 30 30 ALA C C 13 176.564 0.3 . 1 . . . . 30 ALA C . 18821 1 350 . 1 1 30 30 ALA CA C 13 53.135 0.115 . 1 . . . . 30 ALA CA . 18821 1 351 . 1 1 30 30 ALA CB C 13 18.272 0.074 . 1 . . . . 30 ALA CB . 18821 1 352 . 1 1 30 30 ALA N N 15 124.613 0.004 . 1 . . . . 30 ALA N . 18821 1 353 . 1 1 31 31 SER H H 1 9.762 0.002 . 1 . . . . 31 SER H . 18821 1 354 . 1 1 31 31 SER HA H 1 4.682 0.03 . 1 . . . . 31 SER HA . 18821 1 355 . 1 1 31 31 SER HB2 H 1 3.766 0.03 . 1 . . . . 31 SER HB2 . 18821 1 356 . 1 1 31 31 SER HB3 H 1 3.902 0.03 . 1 . . . . 31 SER HB3 . 18821 1 357 . 1 1 31 31 SER C C 13 177.502 0.3 . 1 . . . . 31 SER C . 18821 1 358 . 1 1 31 31 SER CA C 13 55.771 0.067 . 1 . . . . 31 SER CA . 18821 1 359 . 1 1 31 31 SER CB C 13 63.707 0.037 . 1 . . . . 31 SER CB . 18821 1 360 . 1 1 31 31 SER N N 15 116.862 0.005 . 1 . . . . 31 SER N . 18821 1 361 . 1 1 32 32 PHE H H 1 7.571 0.003 . 1 . . . . 32 PHE H . 18821 1 362 . 1 1 32 32 PHE HA H 1 4.147 0.026 . 1 . . . . 32 PHE HA . 18821 1 363 . 1 1 32 32 PHE HB2 H 1 2.926 0.023 . 1 . . . . 32 PHE HB2 . 18821 1 364 . 1 1 32 32 PHE HB3 H 1 2.977 0.03 . 1 . . . . 32 PHE HB3 . 18821 1 365 . 1 1 32 32 PHE HD1 H 1 6.966 0.004 . 3 . . . . 32 PHE HD1 . 18821 1 366 . 1 1 32 32 PHE HD2 H 1 6.966 0.004 . 3 . . . . 32 PHE HD2 . 18821 1 367 . 1 1 32 32 PHE HE1 H 1 6.651 0.03 . 3 . . . . 32 PHE HE1 . 18821 1 368 . 1 1 32 32 PHE HE2 H 1 6.651 0.03 . 3 . . . . 32 PHE HE2 . 18821 1 369 . 1 1 32 32 PHE C C 13 176.294 0.3 . 1 . . . . 32 PHE C . 18821 1 370 . 1 1 32 32 PHE CA C 13 59.695 0.028 . 1 . . . . 32 PHE CA . 18821 1 371 . 1 1 32 32 PHE CB C 13 37.116 0.036 . 1 . . . . 32 PHE CB . 18821 1 372 . 1 1 32 32 PHE CD1 C 13 130.754 0.3 . 3 . . . . 32 PHE CD1 . 18821 1 373 . 1 1 32 32 PHE CD2 C 13 130.754 0.3 . 3 . . . . 32 PHE CD2 . 18821 1 374 . 1 1 32 32 PHE CE1 C 13 128.542 0.3 . 3 . . . . 32 PHE CE1 . 18821 1 375 . 1 1 32 32 PHE CE2 C 13 128.542 0.3 . 3 . . . . 32 PHE CE2 . 18821 1 376 . 1 1 32 32 PHE N N 15 126.568 0.058 . 1 . . . . 32 PHE N . 18821 1 377 . 1 1 33 33 VAL H H 1 8.655 0.019 . 1 . . . . 33 VAL H . 18821 1 378 . 1 1 33 33 VAL HA H 1 4.105 0.03 . 1 . . . . 33 VAL HA . 18821 1 379 . 1 1 33 33 VAL HB H 1 1.904 0.03 . 1 . . . . 33 VAL HB . 18821 1 380 . 1 1 33 33 VAL HG11 H 1 0.857 0.03 . 1 . . . . 33 VAL HG11 . 18821 1 381 . 1 1 33 33 VAL HG12 H 1 0.857 0.03 . 1 . . . . 33 VAL HG12 . 18821 1 382 . 1 1 33 33 VAL HG13 H 1 0.857 0.03 . 1 . . . . 33 VAL HG13 . 18821 1 383 . 1 1 33 33 VAL HG21 H 1 0.908 0.03 . 1 . . . . 33 VAL HG21 . 18821 1 384 . 1 1 33 33 VAL HG22 H 1 0.908 0.03 . 1 . . . . 33 VAL HG22 . 18821 1 385 . 1 1 33 33 VAL HG23 H 1 0.908 0.03 . 1 . . . . 33 VAL HG23 . 18821 1 386 . 1 1 33 33 VAL C C 13 178.739 0.3 . 1 . . . . 33 VAL C . 18821 1 387 . 1 1 33 33 VAL CA C 13 64.905 0.052 . 1 . . . . 33 VAL CA . 18821 1 388 . 1 1 33 33 VAL CB C 13 32.601 0.038 . 1 . . . . 33 VAL CB . 18821 1 389 . 1 1 33 33 VAL CG1 C 13 20.392 0.3 . 1 . . . . 33 VAL CG1 . 18821 1 390 . 1 1 33 33 VAL CG2 C 13 21.172 0.3 . 1 . . . . 33 VAL CG2 . 18821 1 391 . 1 1 33 33 VAL N N 15 116.373 0.025 . 1 . . . . 33 VAL N . 18821 1 392 . 1 1 34 34 GLU H H 1 8.134 0.001 . 1 . . . . 34 GLU H . 18821 1 393 . 1 1 34 34 GLU HA H 1 3.964 0.03 . 1 . . . . 34 GLU HA . 18821 1 394 . 1 1 34 34 GLU HB2 H 1 1.823 0.03 . 1 . . . . 34 GLU HB2 . 18821 1 395 . 1 1 34 34 GLU HB3 H 1 1.949 0.03 . 1 . . . . 34 GLU HB3 . 18821 1 396 . 1 1 34 34 GLU HG2 H 1 2.241 0.03 . 1 . . . . 34 GLU HG2 . 18821 1 397 . 1 1 34 34 GLU HG3 H 1 2.241 0.03 . 1 . . . . 34 GLU HG3 . 18821 1 398 . 1 1 34 34 GLU C C 13 177.549 0.3 . 1 . . . . 34 GLU C . 18821 1 399 . 1 1 34 34 GLU CA C 13 60.098 0.019 . 1 . . . . 34 GLU CA . 18821 1 400 . 1 1 34 34 GLU CB C 13 29.419 0.025 . 1 . . . . 34 GLU CB . 18821 1 401 . 1 1 34 34 GLU CG C 13 36.742 0.3 . 1 . . . . 34 GLU CG . 18821 1 402 . 1 1 34 34 GLU N N 15 116.347 0.010 . 1 . . . . 34 GLU N . 18821 1 403 . 1 1 35 35 ASP H H 1 7.825 0.003 . 1 . . . . 35 ASP H . 18821 1 404 . 1 1 35 35 ASP HA H 1 4.929 0.001 . 1 . . . . 35 ASP HA . 18821 1 405 . 1 1 35 35 ASP HB2 H 1 2.669 0.03 . 1 . . . . 35 ASP HB2 . 18821 1 406 . 1 1 35 35 ASP HB3 H 1 3.053 0.03 . 1 . . . . 35 ASP HB3 . 18821 1 407 . 1 1 35 35 ASP C C 13 177.587 0.3 . 1 . . . . 35 ASP C . 18821 1 408 . 1 1 35 35 ASP CA C 13 56.148 0.092 . 1 . . . . 35 ASP CA . 18821 1 409 . 1 1 35 35 ASP CB C 13 42.176 0.018 . 1 . . . . 35 ASP CB . 18821 1 410 . 1 1 35 35 ASP N N 15 113.623 0.008 . 1 . . . . 35 ASP N . 18821 1 411 . 1 1 36 36 LEU H H 1 7.154 0.003 . 1 . . . . 36 LEU H . 18821 1 412 . 1 1 36 36 LEU HA H 1 4.530 0.007 . 1 . . . . 36 LEU HA . 18821 1 413 . 1 1 36 36 LEU HB2 H 1 2.257 0.03 . 1 . . . . 36 LEU HB2 . 18821 1 414 . 1 1 36 36 LEU HB3 H 1 2.257 0.03 . 1 . . . . 36 LEU HB3 . 18821 1 415 . 1 1 36 36 LEU HG H 1 1.631 0.03 . 1 . . . . 36 LEU HG . 18821 1 416 . 1 1 36 36 LEU HD11 H 1 0.741 0.03 . 1 . . . . 36 LEU HD11 . 18821 1 417 . 1 1 36 36 LEU HD12 H 1 0.741 0.03 . 1 . . . . 36 LEU HD12 . 18821 1 418 . 1 1 36 36 LEU HD13 H 1 0.741 0.03 . 1 . . . . 36 LEU HD13 . 18821 1 419 . 1 1 36 36 LEU HD21 H 1 0.741 0.03 . 1 . . . . 36 LEU HD21 . 18821 1 420 . 1 1 36 36 LEU HD22 H 1 0.741 0.03 . 1 . . . . 36 LEU HD22 . 18821 1 421 . 1 1 36 36 LEU HD23 H 1 0.741 0.03 . 1 . . . . 36 LEU HD23 . 18821 1 422 . 1 1 36 36 LEU C C 13 177.025 0.3 . 1 . . . . 36 LEU C . 18821 1 423 . 1 1 36 36 LEU CA C 13 54.468 0.082 . 1 . . . . 36 LEU CA . 18821 1 424 . 1 1 36 36 LEU CB C 13 42.160 0.015 . 1 . . . . 36 LEU CB . 18821 1 425 . 1 1 36 36 LEU CG C 13 26.771 0.3 . 1 . . . . 36 LEU CG . 18821 1 426 . 1 1 36 36 LEU CD1 C 13 22.156 0.3 . 1 . . . . 36 LEU CD1 . 18821 1 427 . 1 1 36 36 LEU N N 15 115.426 0.007 . 1 . . . . 36 LEU N . 18821 1 428 . 1 1 37 37 GLY H H 1 7.278 0.002 . 1 . . . . 37 GLY H . 18821 1 429 . 1 1 37 37 GLY HA2 H 1 3.827 0.012 . 1 . . . . 37 GLY HA2 . 18821 1 430 . 1 1 37 37 GLY HA3 H 1 3.865 0.03 . 1 . . . . 37 GLY HA3 . 18821 1 431 . 1 1 37 37 GLY C C 13 174.400 0.3 . 1 . . . . 37 GLY C . 18821 1 432 . 1 1 37 37 GLY CA C 13 46.507 0.097 . 1 . . . . 37 GLY CA . 18821 1 433 . 1 1 37 37 GLY N N 15 106.543 0.025 . 1 . . . . 37 GLY N . 18821 1 434 . 1 1 38 38 ALA H H 1 8.491 0.001 . 1 . . . . 38 ALA H . 18821 1 435 . 1 1 38 38 ALA HA H 1 4.403 0.020 . 1 . . . . 38 ALA HA . 18821 1 436 . 1 1 38 38 ALA HB1 H 1 1.135 0.008 . 1 . . . . 38 ALA HB1 . 18821 1 437 . 1 1 38 38 ALA HB2 H 1 1.135 0.008 . 1 . . . . 38 ALA HB2 . 18821 1 438 . 1 1 38 38 ALA HB3 H 1 1.135 0.008 . 1 . . . . 38 ALA HB3 . 18821 1 439 . 1 1 38 38 ALA C C 13 177.338 0.3 . 1 . . . . 38 ALA C . 18821 1 440 . 1 1 38 38 ALA CA C 13 52.382 0.233 . 1 . . . . 38 ALA CA . 18821 1 441 . 1 1 38 38 ALA CB C 13 20.153 0.024 . 1 . . . . 38 ALA CB . 18821 1 442 . 1 1 38 38 ALA N N 15 122.871 0.014 . 1 . . . . 38 ALA N . 18821 1 443 . 1 1 39 39 ASP H H 1 9.040 0.003 . 1 . . . . 39 ASP H . 18821 1 444 . 1 1 39 39 ASP HA H 1 4.866 0.006 . 1 . . . . 39 ASP HA . 18821 1 445 . 1 1 39 39 ASP HB2 H 1 2.686 0.03 . 1 . . . . 39 ASP HB2 . 18821 1 446 . 1 1 39 39 ASP HB3 H 1 3.038 0.03 . 1 . . . . 39 ASP HB3 . 18821 1 447 . 1 1 39 39 ASP C C 13 177.569 0.3 . 1 . . . . 39 ASP C . 18821 1 448 . 1 1 39 39 ASP CA C 13 51.926 0.101 . 1 . . . . 39 ASP CA . 18821 1 449 . 1 1 39 39 ASP CB C 13 42.168 0.3 . 1 . . . . 39 ASP CB . 18821 1 450 . 1 1 39 39 ASP N N 15 121.448 0.015 . 1 . . . . 39 ASP N . 18821 1 451 . 1 1 40 40 SER H H 1 8.234 0.002 . 1 . . . . 40 SER H . 18821 1 452 . 1 1 40 40 SER HA H 1 4.236 0.03 . 1 . . . . 40 SER HA . 18821 1 453 . 1 1 40 40 SER HB2 H 1 4.093 0.03 . 1 . . . . 40 SER HB2 . 18821 1 454 . 1 1 40 40 SER HB3 H 1 4.051 0.03 . 1 . . . . 40 SER HB3 . 18821 1 455 . 1 1 40 40 SER C C 13 175.886 0.3 . 1 . . . . 40 SER C . 18821 1 456 . 1 1 40 40 SER CA C 13 60.329 0.101 . 1 . . . . 40 SER CA . 18821 1 457 . 1 1 40 40 SER CB C 13 65.251 0.3 . 1 . . . . 40 SER CB . 18821 1 458 . 1 1 40 40 SER N N 15 113.744 0.012 . 1 . . . . 40 SER N . 18821 1 459 . 1 1 41 41 LEU H H 1 7.939 0.001 . 1 . . . . 41 LEU H . 18821 1 460 . 1 1 41 41 LEU HA H 1 4.162 0.03 . 1 . . . . 41 LEU HA . 18821 1 461 . 1 1 41 41 LEU HB2 H 1 1.643 0.03 . 1 . . . . 41 LEU HB2 . 18821 1 462 . 1 1 41 41 LEU HB3 H 1 1.643 0.03 . 1 . . . . 41 LEU HB3 . 18821 1 463 . 1 1 41 41 LEU HG H 1 1.576 0.03 . 1 . . . . 41 LEU HG . 18821 1 464 . 1 1 41 41 LEU HD11 H 1 0.810 0.03 . 1 . . . . 41 LEU HD11 . 18821 1 465 . 1 1 41 41 LEU HD12 H 1 0.810 0.03 . 1 . . . . 41 LEU HD12 . 18821 1 466 . 1 1 41 41 LEU HD13 H 1 0.810 0.03 . 1 . . . . 41 LEU HD13 . 18821 1 467 . 1 1 41 41 LEU HD21 H 1 0.810 0.03 . 1 . . . . 41 LEU HD21 . 18821 1 468 . 1 1 41 41 LEU HD22 H 1 0.810 0.03 . 1 . . . . 41 LEU HD22 . 18821 1 469 . 1 1 41 41 LEU HD23 H 1 0.810 0.03 . 1 . . . . 41 LEU HD23 . 18821 1 470 . 1 1 41 41 LEU C C 13 179.041 0.3 . 1 . . . . 41 LEU C . 18821 1 471 . 1 1 41 41 LEU CA C 13 57.486 0.043 . 1 . . . . 41 LEU CA . 18821 1 472 . 1 1 41 41 LEU CB C 13 40.986 0.011 . 1 . . . . 41 LEU CB . 18821 1 473 . 1 1 41 41 LEU CG C 13 27.057 0.3 . 1 . . . . 41 LEU CG . 18821 1 474 . 1 1 41 41 LEU CD1 C 13 24.042 0.3 . 1 . . . . 41 LEU CD1 . 18821 1 475 . 1 1 41 41 LEU N N 15 124.281 0.010 . 1 . . . . 41 LEU N . 18821 1 476 . 1 1 42 42 ASP H H 1 8.346 0.001 . 1 . . . . 42 ASP H . 18821 1 477 . 1 1 42 42 ASP HA H 1 4.292 0.03 . 1 . . . . 42 ASP HA . 18821 1 478 . 1 1 42 42 ASP HB2 H 1 2.363 0.03 . 1 . . . . 42 ASP HB2 . 18821 1 479 . 1 1 42 42 ASP HB3 H 1 2.925 0.03 . 1 . . . . 42 ASP HB3 . 18821 1 480 . 1 1 42 42 ASP C C 13 179.424 0.3 . 1 . . . . 42 ASP C . 18821 1 481 . 1 1 42 42 ASP CA C 13 57.002 0.3 . 1 . . . . 42 ASP CA . 18821 1 482 . 1 1 42 42 ASP CB C 13 41.253 0.3 . 1 . . . . 42 ASP CB . 18821 1 483 . 1 1 42 42 ASP N N 15 119.613 0.018 . 1 . . . . 42 ASP N . 18821 1 484 . 1 1 43 43 THR H H 1 7.991 0.001 . 1 . . . . 43 THR H . 18821 1 485 . 1 1 43 43 THR HA H 1 3.614 0.03 . 1 . . . . 43 THR HA . 18821 1 486 . 1 1 43 43 THR HB H 1 4.213 0.03 . 1 . . . . 43 THR HB . 18821 1 487 . 1 1 43 43 THR HG21 H 1 1.118 0.03 . 1 . . . . 43 THR HG21 . 18821 1 488 . 1 1 43 43 THR HG22 H 1 1.118 0.03 . 1 . . . . 43 THR HG22 . 18821 1 489 . 1 1 43 43 THR HG23 H 1 1.118 0.03 . 1 . . . . 43 THR HG23 . 18821 1 490 . 1 1 43 43 THR C C 13 175.876 0.3 . 1 . . . . 43 THR C . 18821 1 491 . 1 1 43 43 THR CA C 13 66.575 0.076 . 1 . . . . 43 THR CA . 18821 1 492 . 1 1 43 43 THR CB C 13 67.830 0.047 . 1 . . . . 43 THR CB . 18821 1 493 . 1 1 43 43 THR CG2 C 13 22.118 0.3 . 1 . . . . 43 THR CG2 . 18821 1 494 . 1 1 43 43 THR N N 15 112.234 0.007 . 1 . . . . 43 THR N . 18821 1 495 . 1 1 44 44 VAL H H 1 7.213 0.001 . 1 . . . . 44 VAL H . 18821 1 496 . 1 1 44 44 VAL HA H 1 3.585 0.03 . 1 . . . . 44 VAL HA . 18821 1 497 . 1 1 44 44 VAL HB H 1 2.132 0.03 . 1 . . . . 44 VAL HB . 18821 1 498 . 1 1 44 44 VAL HG11 H 1 0.889 0.03 . 1 . . . . 44 VAL HG11 . 18821 1 499 . 1 1 44 44 VAL HG12 H 1 0.889 0.03 . 1 . . . . 44 VAL HG12 . 18821 1 500 . 1 1 44 44 VAL HG13 H 1 0.889 0.03 . 1 . . . . 44 VAL HG13 . 18821 1 501 . 1 1 44 44 VAL HG21 H 1 1.003 0.03 . 1 . . . . 44 VAL HG21 . 18821 1 502 . 1 1 44 44 VAL HG22 H 1 1.003 0.03 . 1 . . . . 44 VAL HG22 . 18821 1 503 . 1 1 44 44 VAL HG23 H 1 1.003 0.03 . 1 . . . . 44 VAL HG23 . 18821 1 504 . 1 1 44 44 VAL C C 13 178.763 0.3 . 1 . . . . 44 VAL C . 18821 1 505 . 1 1 44 44 VAL CA C 13 66.462 0.3 . 1 . . . . 44 VAL CA . 18821 1 506 . 1 1 44 44 VAL CB C 13 31.746 0.3 . 1 . . . . 44 VAL CB . 18821 1 507 . 1 1 44 44 VAL CG1 C 13 22.457 0.3 . 2 . . . . 44 VAL CG1 . 18821 1 508 . 1 1 44 44 VAL CG2 C 13 20.768 0.3 . 2 . . . . 44 VAL CG2 . 18821 1 509 . 1 1 44 44 VAL N N 15 122.499 0.003 . 1 . . . . 44 VAL N . 18821 1 510 . 1 1 45 45 GLU H H 1 7.748 0.002 . 1 . . . . 45 GLU H . 18821 1 511 . 1 1 45 45 GLU HA H 1 3.939 0.03 . 1 . . . . 45 GLU HA . 18821 1 512 . 1 1 45 45 GLU HB2 H 1 2.019 0.03 . 1 . . . . 45 GLU HB2 . 18821 1 513 . 1 1 45 45 GLU HB3 H 1 2.222 0.03 . 1 . . . . 45 GLU HB3 . 18821 1 514 . 1 1 45 45 GLU HG2 H 1 2.414 0.03 . 1 . . . . 45 GLU HG2 . 18821 1 515 . 1 1 45 45 GLU HG3 H 1 2.414 0.03 . 1 . . . . 45 GLU HG3 . 18821 1 516 . 1 1 45 45 GLU C C 13 179.220 0.3 . 1 . . . . 45 GLU C . 18821 1 517 . 1 1 45 45 GLU CA C 13 59.343 0.046 . 1 . . . . 45 GLU CA . 18821 1 518 . 1 1 45 45 GLU CB C 13 28.662 0.013 . 1 . . . . 45 GLU CB . 18821 1 519 . 1 1 45 45 GLU CG C 13 36.048 0.3 . 1 . . . . 45 GLU CG . 18821 1 520 . 1 1 45 45 GLU N N 15 118.895 0.006 . 1 . . . . 45 GLU N . 18821 1 521 . 1 1 46 46 LEU H H 1 8.199 0.002 . 1 . . . . 46 LEU H . 18821 1 522 . 1 1 46 46 LEU HA H 1 3.771 0.03 . 1 . . . . 46 LEU HA . 18821 1 523 . 1 1 46 46 LEU HB2 H 1 1.628 0.03 . 1 . . . . 46 LEU HB2 . 18821 1 524 . 1 1 46 46 LEU HB3 H 1 1.628 0.03 . 1 . . . . 46 LEU HB3 . 18821 1 525 . 1 1 46 46 LEU HG H 1 1.311 0.03 . 1 . . . . 46 LEU HG . 18821 1 526 . 1 1 46 46 LEU HD11 H 1 1.137 0.03 . 1 . . . . 46 LEU HD11 . 18821 1 527 . 1 1 46 46 LEU HD12 H 1 1.137 0.03 . 1 . . . . 46 LEU HD12 . 18821 1 528 . 1 1 46 46 LEU HD13 H 1 1.137 0.03 . 1 . . . . 46 LEU HD13 . 18821 1 529 . 1 1 46 46 LEU HD21 H 1 0.385 0.03 . 1 . . . . 46 LEU HD21 . 18821 1 530 . 1 1 46 46 LEU HD22 H 1 0.385 0.03 . 1 . . . . 46 LEU HD22 . 18821 1 531 . 1 1 46 46 LEU HD23 H 1 0.385 0.03 . 1 . . . . 46 LEU HD23 . 18821 1 532 . 1 1 46 46 LEU C C 13 177.695 0.3 . 1 . . . . 46 LEU C . 18821 1 533 . 1 1 46 46 LEU CA C 13 58.482 0.023 . 1 . . . . 46 LEU CA . 18821 1 534 . 1 1 46 46 LEU CB C 13 41.729 0.058 . 1 . . . . 46 LEU CB . 18821 1 535 . 1 1 46 46 LEU CG C 13 27.312 0.3 . 1 . . . . 46 LEU CG . 18821 1 536 . 1 1 46 46 LEU CD1 C 13 24.491 0.3 . 1 . . . . 46 LEU CD1 . 18821 1 537 . 1 1 46 46 LEU N N 15 121.889 0.096 . 1 . . . . 46 LEU N . 18821 1 538 . 1 1 47 47 VAL H H 1 7.932 0.002 . 1 . . . . 47 VAL H . 18821 1 539 . 1 1 47 47 VAL HA H 1 3.292 0.03 . 1 . . . . 47 VAL HA . 18821 1 540 . 1 1 47 47 VAL HB H 1 2.110 0.03 . 1 . . . . 47 VAL HB . 18821 1 541 . 1 1 47 47 VAL HG11 H 1 0.774 0.03 . 1 . . . . 47 VAL HG11 . 18821 1 542 . 1 1 47 47 VAL HG12 H 1 0.774 0.03 . 1 . . . . 47 VAL HG12 . 18821 1 543 . 1 1 47 47 VAL HG13 H 1 0.774 0.03 . 1 . . . . 47 VAL HG13 . 18821 1 544 . 1 1 47 47 VAL HG21 H 1 0.890 0.03 . 1 . . . . 47 VAL HG21 . 18821 1 545 . 1 1 47 47 VAL HG22 H 1 0.890 0.03 . 1 . . . . 47 VAL HG22 . 18821 1 546 . 1 1 47 47 VAL HG23 H 1 0.890 0.03 . 1 . . . . 47 VAL HG23 . 18821 1 547 . 1 1 47 47 VAL C C 13 178.011 0.3 . 1 . . . . 47 VAL C . 18821 1 548 . 1 1 47 47 VAL CA C 13 68.192 0.023 . 1 . . . . 47 VAL CA . 18821 1 549 . 1 1 47 47 VAL CB C 13 31.052 0.099 . 1 . . . . 47 VAL CB . 18821 1 550 . 1 1 47 47 VAL CG1 C 13 21.476 0.3 . 1 . . . . 47 VAL CG1 . 18821 1 551 . 1 1 47 47 VAL CG2 C 13 22.984 0.3 . 1 . . . . 47 VAL CG2 . 18821 1 552 . 1 1 47 47 VAL N N 15 119.641 0.021 . 1 . . . . 47 VAL N . 18821 1 553 . 1 1 48 48 MET H H 1 7.778 0.003 . 1 . . . . 48 MET H . 18821 1 554 . 1 1 48 48 MET HA H 1 4.338 0.03 . 1 . . . . 48 MET HA . 18821 1 555 . 1 1 48 48 MET HB2 H 1 2.486 0.03 . 1 . . . . 48 MET HB2 . 18821 1 556 . 1 1 48 48 MET HB3 H 1 2.486 0.03 . 1 . . . . 48 MET HB3 . 18821 1 557 . 1 1 48 48 MET HG2 H 1 2.680 0.03 . 1 . . . . 48 MET HG2 . 18821 1 558 . 1 1 48 48 MET HG3 H 1 2.650 0.03 . 1 . . . . 48 MET HG3 . 18821 1 559 . 1 1 48 48 MET HE1 H 1 2.057 0.03 . 1 . . . . 48 MET HE1 . 18821 1 560 . 1 1 48 48 MET HE2 H 1 2.057 0.03 . 1 . . . . 48 MET HE2 . 18821 1 561 . 1 1 48 48 MET HE3 H 1 2.057 0.03 . 1 . . . . 48 MET HE3 . 18821 1 562 . 1 1 48 48 MET C C 13 178.780 0.3 . 1 . . . . 48 MET C . 18821 1 563 . 1 1 48 48 MET CA C 13 59.267 0.038 . 1 . . . . 48 MET CA . 18821 1 564 . 1 1 48 48 MET CB C 13 32.462 0.286 . 1 . . . . 48 MET CB . 18821 1 565 . 1 1 48 48 MET CG C 13 31.918 0.3 . 1 . . . . 48 MET CG . 18821 1 566 . 1 1 48 48 MET CE C 13 14.610 0.3 . 1 . . . . 48 MET CE . 18821 1 567 . 1 1 48 48 MET N N 15 117.829 0.104 . 1 . . . . 48 MET N . 18821 1 568 . 1 1 49 49 ALA H H 1 7.989 0.002 . 1 . . . . 49 ALA H . 18821 1 569 . 1 1 49 49 ALA HA H 1 4.170 0.03 . 1 . . . . 49 ALA HA . 18821 1 570 . 1 1 49 49 ALA HB1 H 1 1.430 0.03 . 1 . . . . 49 ALA HB1 . 18821 1 571 . 1 1 49 49 ALA HB2 H 1 1.430 0.03 . 1 . . . . 49 ALA HB2 . 18821 1 572 . 1 1 49 49 ALA HB3 H 1 1.430 0.03 . 1 . . . . 49 ALA HB3 . 18821 1 573 . 1 1 49 49 ALA C C 13 171.458 0.3 . 1 . . . . 49 ALA C . 18821 1 574 . 1 1 49 49 ALA CA C 13 55.053 0.007 . 1 . . . . 49 ALA CA . 18821 1 575 . 1 1 49 49 ALA CB C 13 18.116 0.030 . 1 . . . . 49 ALA CB . 18821 1 576 . 1 1 49 49 ALA N N 15 122.340 0.095 . 1 . . . . 49 ALA N . 18821 1 577 . 1 1 50 50 LEU H H 1 8.334 0.002 . 1 . . . . 50 LEU H . 18821 1 578 . 1 1 50 50 LEU HA H 1 4.127 0.03 . 1 . . . . 50 LEU HA . 18821 1 579 . 1 1 50 50 LEU HB2 H 1 2.249 0.03 . 1 . . . . 50 LEU HB2 . 18821 1 580 . 1 1 50 50 LEU HB3 H 1 2.249 0.03 . 1 . . . . 50 LEU HB3 . 18821 1 581 . 1 1 50 50 LEU HG H 1 1.239 0.03 . 1 . . . . 50 LEU HG . 18821 1 582 . 1 1 50 50 LEU HD11 H 1 0.928 0.03 . 1 . . . . 50 LEU HD11 . 18821 1 583 . 1 1 50 50 LEU HD12 H 1 0.928 0.03 . 1 . . . . 50 LEU HD12 . 18821 1 584 . 1 1 50 50 LEU HD13 H 1 0.928 0.03 . 1 . . . . 50 LEU HD13 . 18821 1 585 . 1 1 50 50 LEU HD21 H 1 0.653 0.03 . 1 . . . . 50 LEU HD21 . 18821 1 586 . 1 1 50 50 LEU HD22 H 1 0.653 0.03 . 1 . . . . 50 LEU HD22 . 18821 1 587 . 1 1 50 50 LEU HD23 H 1 0.653 0.03 . 1 . . . . 50 LEU HD23 . 18821 1 588 . 1 1 50 50 LEU C C 13 178.714 0.3 . 1 . . . . 50 LEU C . 18821 1 589 . 1 1 50 50 LEU CA C 13 58.246 0.074 . 1 . . . . 50 LEU CA . 18821 1 590 . 1 1 50 50 LEU CB C 13 42.087 0.013 . 1 . . . . 50 LEU CB . 18821 1 591 . 1 1 50 50 LEU CD1 C 13 23.641 0.3 . 1 . . . . 50 LEU CD1 . 18821 1 592 . 1 1 50 50 LEU CD2 C 13 25.178 0.3 . 1 . . . . 50 LEU CD2 . 18821 1 593 . 1 1 50 50 LEU N N 15 120.281 0.016 . 1 . . . . 50 LEU N . 18821 1 594 . 1 1 51 51 GLU H H 1 8.467 0.002 . 1 . . . . 51 GLU H . 18821 1 595 . 1 1 51 51 GLU HA H 1 4.012 0.03 . 1 . . . . 51 GLU HA . 18821 1 596 . 1 1 51 51 GLU HB2 H 1 2.394 0.03 . 1 . . . . 51 GLU HB2 . 18821 1 597 . 1 1 51 51 GLU HB3 H 1 2.232 0.03 . 1 . . . . 51 GLU HB3 . 18821 1 598 . 1 1 51 51 GLU HG2 H 1 2.680 0.03 . 1 . . . . 51 GLU HG2 . 18821 1 599 . 1 1 51 51 GLU HG3 H 1 2.680 0.03 . 1 . . . . 51 GLU HG3 . 18821 1 600 . 1 1 51 51 GLU C C 13 179.671 0.3 . 1 . . . . 51 GLU C . 18821 1 601 . 1 1 51 51 GLU CA C 13 59.931 0.010 . 1 . . . . 51 GLU CA . 18821 1 602 . 1 1 51 51 GLU CB C 13 29.970 0.017 . 1 . . . . 51 GLU CB . 18821 1 603 . 1 1 51 51 GLU CG C 13 36.418 0.3 . 1 . . . . 51 GLU CG . 18821 1 604 . 1 1 51 51 GLU N N 15 119.131 0.014 . 1 . . . . 51 GLU N . 18821 1 605 . 1 1 52 52 GLU H H 1 7.797 0.002 . 1 . . . . 52 GLU H . 18821 1 606 . 1 1 52 52 GLU HA H 1 4.003 0.03 . 1 . . . . 52 GLU HA . 18821 1 607 . 1 1 52 52 GLU HB2 H 1 2.032 0.03 . 1 . . . . 52 GLU HB2 . 18821 1 608 . 1 1 52 52 GLU HB3 H 1 2.032 0.03 . 1 . . . . 52 GLU HB3 . 18821 1 609 . 1 1 52 52 GLU HG2 H 1 2.189 0.03 . 1 . . . . 52 GLU HG2 . 18821 1 610 . 1 1 52 52 GLU HG3 H 1 2.292 0.03 . 1 . . . . 52 GLU HG3 . 18821 1 611 . 1 1 52 52 GLU C C 13 178.991 0.3 . 1 . . . . 52 GLU C . 18821 1 612 . 1 1 52 52 GLU CA C 13 58.867 0.3 . 1 . . . . 52 GLU CA . 18821 1 613 . 1 1 52 52 GLU CB C 13 29.828 0.3 . 1 . . . . 52 GLU CB . 18821 1 614 . 1 1 52 52 GLU CG C 13 35.781 0.3 . 1 . . . . 52 GLU CG . 18821 1 615 . 1 1 52 52 GLU N N 15 117.224 0.020 . 1 . . . . 52 GLU N . 18821 1 616 . 1 1 53 53 GLU H H 1 7.987 0.002 . 1 . . . . 53 GLU H . 18821 1 617 . 1 1 53 53 GLU HA H 1 3.875 0.03 . 1 . . . . 53 GLU HA . 18821 1 618 . 1 1 53 53 GLU HB2 H 1 0.569 0.005 . 1 . . . . 53 GLU HB2 . 18821 1 619 . 1 1 53 53 GLU HB3 H 1 1.393 0.03 . 1 . . . . 53 GLU HB3 . 18821 1 620 . 1 1 53 53 GLU HG2 H 1 1.579 0.001 . 1 . . . . 53 GLU HG2 . 18821 1 621 . 1 1 53 53 GLU HG3 H 1 1.955 0.03 . 1 . . . . 53 GLU HG3 . 18821 1 622 . 1 1 53 53 GLU C C 13 177.274 0.3 . 1 . . . . 53 GLU C . 18821 1 623 . 1 1 53 53 GLU CA C 13 58.453 0.046 . 1 . . . . 53 GLU CA . 18821 1 624 . 1 1 53 53 GLU CB C 13 29.117 0.052 . 1 . . . . 53 GLU CB . 18821 1 625 . 1 1 53 53 GLU CG C 13 34.084 0.005 . 1 . . . . 53 GLU CG . 18821 1 626 . 1 1 53 53 GLU N N 15 119.165 0.006 . 1 . . . . 53 GLU N . 18821 1 627 . 1 1 54 54 PHE H H 1 7.796 0.002 . 1 . . . . 54 PHE H . 18821 1 628 . 1 1 54 54 PHE HA H 1 4.503 0.007 . 1 . . . . 54 PHE HA . 18821 1 629 . 1 1 54 54 PHE HB2 H 1 2.640 0.006 . 1 . . . . 54 PHE HB2 . 18821 1 630 . 1 1 54 54 PHE HB3 H 1 3.356 0.004 . 1 . . . . 54 PHE HB3 . 18821 1 631 . 1 1 54 54 PHE HD1 H 1 7.498 0.002 . 3 . . . . 54 PHE HD1 . 18821 1 632 . 1 1 54 54 PHE HD2 H 1 7.498 0.002 . 3 . . . . 54 PHE HD2 . 18821 1 633 . 1 1 54 54 PHE HE1 H 1 7.018 0.009 . 3 . . . . 54 PHE HE1 . 18821 1 634 . 1 1 54 54 PHE HE2 H 1 7.018 0.009 . 3 . . . . 54 PHE HE2 . 18821 1 635 . 1 1 54 54 PHE C C 13 174.440 0.3 . 1 . . . . 54 PHE C . 18821 1 636 . 1 1 54 54 PHE CA C 13 58.378 0.028 . 1 . . . . 54 PHE CA . 18821 1 637 . 1 1 54 54 PHE CB C 13 38.321 0.011 . 1 . . . . 54 PHE CB . 18821 1 638 . 1 1 54 54 PHE CD1 C 13 132.543 0.3 . 3 . . . . 54 PHE CD1 . 18821 1 639 . 1 1 54 54 PHE CD2 C 13 132.543 0.3 . 3 . . . . 54 PHE CD2 . 18821 1 640 . 1 1 54 54 PHE CE1 C 13 132.541 0.043 . 3 . . . . 54 PHE CE1 . 18821 1 641 . 1 1 54 54 PHE CE2 C 13 132.541 0.043 . 3 . . . . 54 PHE CE2 . 18821 1 642 . 1 1 54 54 PHE N N 15 111.232 0.011 . 1 . . . . 54 PHE N . 18821 1 643 . 1 1 55 55 GLU H H 1 7.733 0.001 . 1 . . . . 55 GLU H . 18821 1 644 . 1 1 55 55 GLU HA H 1 3.907 0.03 . 1 . . . . 55 GLU HA . 18821 1 645 . 1 1 55 55 GLU HB2 H 1 2.069 0.03 . 1 . . . . 55 GLU HB2 . 18821 1 646 . 1 1 55 55 GLU HB3 H 1 2.069 0.03 . 1 . . . . 55 GLU HB3 . 18821 1 647 . 1 1 55 55 GLU HG2 H 1 2.160 0.03 . 1 . . . . 55 GLU HG2 . 18821 1 648 . 1 1 55 55 GLU HG3 H 1 2.160 0.03 . 1 . . . . 55 GLU HG3 . 18821 1 649 . 1 1 55 55 GLU C C 13 174.833 0.3 . 1 . . . . 55 GLU C . 18821 1 650 . 1 1 55 55 GLU CA C 13 57.056 0.034 . 1 . . . . 55 GLU CA . 18821 1 651 . 1 1 55 55 GLU CB C 13 27.318 0.110 . 1 . . . . 55 GLU CB . 18821 1 652 . 1 1 55 55 GLU CG C 13 36.709 0.3 . 1 . . . . 55 GLU CG . 18821 1 653 . 1 1 55 55 GLU N N 15 120.837 0.007 . 1 . . . . 55 GLU N . 18821 1 654 . 1 1 56 56 THR H H 1 7.885 0.003 . 1 . . . . 56 THR H . 18821 1 655 . 1 1 56 56 THR HA H 1 4.644 0.03 . 1 . . . . 56 THR HA . 18821 1 656 . 1 1 56 56 THR HB H 1 3.714 0.002 . 1 . . . . 56 THR HB . 18821 1 657 . 1 1 56 56 THR HG21 H 1 0.971 0.001 . 1 . . . . 56 THR HG21 . 18821 1 658 . 1 1 56 56 THR HG22 H 1 0.971 0.001 . 1 . . . . 56 THR HG22 . 18821 1 659 . 1 1 56 56 THR HG23 H 1 0.971 0.001 . 1 . . . . 56 THR HG23 . 18821 1 660 . 1 1 56 56 THR C C 13 171.674 0.3 . 1 . . . . 56 THR C . 18821 1 661 . 1 1 56 56 THR CA C 13 60.218 0.020 . 1 . . . . 56 THR CA . 18821 1 662 . 1 1 56 56 THR CB C 13 71.527 0.115 . 1 . . . . 56 THR CB . 18821 1 663 . 1 1 56 56 THR CG2 C 13 19.182 0.024 . 1 . . . . 56 THR CG2 . 18821 1 664 . 1 1 56 56 THR N N 15 113.123 0.004 . 1 . . . . 56 THR N . 18821 1 665 . 1 1 57 57 GLU H H 1 8.197 0.001 . 1 . . . . 57 GLU H . 18821 1 666 . 1 1 57 57 GLU HA H 1 4.406 0.035 . 1 . . . . 57 GLU HA . 18821 1 667 . 1 1 57 57 GLU HB2 H 1 1.831 0.03 . 1 . . . . 57 GLU HB2 . 18821 1 668 . 1 1 57 57 GLU HB3 H 1 1.955 0.03 . 1 . . . . 57 GLU HB3 . 18821 1 669 . 1 1 57 57 GLU HG2 H 1 2.153 0.03 . 1 . . . . 57 GLU HG2 . 18821 1 670 . 1 1 57 57 GLU HG3 H 1 2.153 0.03 . 1 . . . . 57 GLU HG3 . 18821 1 671 . 1 1 57 57 GLU C C 13 176.160 0.3 . 1 . . . . 57 GLU C . 18821 1 672 . 1 1 57 57 GLU CA C 13 62.805 0.3 . 1 . . . . 57 GLU CA . 18821 1 673 . 1 1 57 57 GLU CB C 13 32.738 0.3 . 1 . . . . 57 GLU CB . 18821 1 674 . 1 1 57 57 GLU CG C 13 36.059 0.3 . 1 . . . . 57 GLU CG . 18821 1 675 . 1 1 57 57 GLU CD C 13 51.105 0.3 . 1 . . . . 57 GLU CD . 18821 1 676 . 1 1 57 57 GLU N N 15 123.539 0.018 . 1 . . . . 57 GLU N . 18821 1 677 . 1 1 58 58 ILE H H 1 9.733 0.008 . 1 . . . . 58 ILE H . 18821 1 678 . 1 1 58 58 ILE CA C 13 59.068 0.3 . 1 . . . . 58 ILE CA . 18821 1 679 . 1 1 58 58 ILE CB C 13 37.795 0.3 . 1 . . . . 58 ILE CB . 18821 1 680 . 1 1 58 58 ILE N N 15 110.241 0.014 . 1 . . . . 58 ILE N . 18821 1 681 . 1 1 59 59 PRO HA H 1 4.391 0.03 . 1 . . . . 59 PRO HA . 18821 1 682 . 1 1 59 59 PRO HB2 H 1 1.936 0.03 . 1 . . . . 59 PRO HB2 . 18821 1 683 . 1 1 59 59 PRO HB3 H 1 2.406 0.03 . 1 . . . . 59 PRO HB3 . 18821 1 684 . 1 1 59 59 PRO HG2 H 1 1.815 0.03 . 1 . . . . 59 PRO HG2 . 18821 1 685 . 1 1 59 59 PRO HG3 H 1 1.815 0.03 . 1 . . . . 59 PRO HG3 . 18821 1 686 . 1 1 59 59 PRO HD2 H 1 3.627 0.03 . 1 . . . . 59 PRO HD2 . 18821 1 687 . 1 1 59 59 PRO HD3 H 1 3.627 0.03 . 1 . . . . 59 PRO HD3 . 18821 1 688 . 1 1 59 59 PRO C C 13 177.505 0.3 . 1 . . . . 59 PRO C . 18821 1 689 . 1 1 59 59 PRO CA C 13 62.623 0.3 . 1 . . . . 59 PRO CA . 18821 1 690 . 1 1 59 59 PRO CB C 13 32.698 0.3 . 1 . . . . 59 PRO CB . 18821 1 691 . 1 1 59 59 PRO CG C 13 27.487 0.3 . 1 . . . . 59 PRO CG . 18821 1 692 . 1 1 59 59 PRO CD C 13 51.105 0.3 . 1 . . . . 59 PRO CD . 18821 1 693 . 1 1 60 60 ASP H H 1 8.838 0.001 . 1 . . . . 60 ASP H . 18821 1 694 . 1 1 60 60 ASP HA H 1 4.164 0.03 . 1 . . . . 60 ASP HA . 18821 1 695 . 1 1 60 60 ASP HB2 H 1 2.530 0.03 . 1 . . . . 60 ASP HB2 . 18821 1 696 . 1 1 60 60 ASP HB3 H 1 2.637 0.03 . 1 . . . . 60 ASP HB3 . 18821 1 697 . 1 1 60 60 ASP C C 13 177.619 0.3 . 1 . . . . 60 ASP C . 18821 1 698 . 1 1 60 60 ASP CA C 13 58.182 0.072 . 1 . . . . 60 ASP CA . 18821 1 699 . 1 1 60 60 ASP CB C 13 40.154 0.037 . 1 . . . . 60 ASP CB . 18821 1 700 . 1 1 60 60 ASP N N 15 124.342 0.010 . 1 . . . . 60 ASP N . 18821 1 701 . 1 1 61 61 GLU H H 1 9.110 0.005 . 1 . . . . 61 GLU H . 18821 1 702 . 1 1 61 61 GLU HA H 1 4.062 0.03 . 1 . . . . 61 GLU HA . 18821 1 703 . 1 1 61 61 GLU HB2 H 1 1.940 0.03 . 1 . . . . 61 GLU HB2 . 18821 1 704 . 1 1 61 61 GLU HB3 H 1 1.940 0.03 . 1 . . . . 61 GLU HB3 . 18821 1 705 . 1 1 61 61 GLU HG2 H 1 2.133 0.03 . 1 . . . . 61 GLU HG2 . 18821 1 706 . 1 1 61 61 GLU HG3 H 1 2.210 0.03 . 1 . . . . 61 GLU HG3 . 18821 1 707 . 1 1 61 61 GLU C C 13 178.106 0.3 . 1 . . . . 61 GLU C . 18821 1 708 . 1 1 61 61 GLU CA C 13 58.978 0.007 . 1 . . . . 61 GLU CA . 18821 1 709 . 1 1 61 61 GLU CB C 13 28.671 0.032 . 1 . . . . 61 GLU CB . 18821 1 710 . 1 1 61 61 GLU CG C 13 35.924 0.3 . 1 . . . . 61 GLU CG . 18821 1 711 . 1 1 61 61 GLU N N 15 116.724 0.015 . 1 . . . . 61 GLU N . 18821 1 712 . 1 1 62 62 LYS H H 1 7.260 0.002 . 1 . . . . 62 LYS H . 18821 1 713 . 1 1 62 62 LYS HA H 1 4.138 0.03 . 1 . . . . 62 LYS HA . 18821 1 714 . 1 1 62 62 LYS HB2 H 1 1.640 0.03 . 1 . . . . 62 LYS HB2 . 18821 1 715 . 1 1 62 62 LYS HB3 H 1 1.640 0.03 . 1 . . . . 62 LYS HB3 . 18821 1 716 . 1 1 62 62 LYS HG2 H 1 1.366 0.03 . 1 . . . . 62 LYS HG2 . 18821 1 717 . 1 1 62 62 LYS HG3 H 1 1.366 0.03 . 1 . . . . 62 LYS HG3 . 18821 1 718 . 1 1 62 62 LYS HD2 H 1 1.514 0.03 . 1 . . . . 62 LYS HD2 . 18821 1 719 . 1 1 62 62 LYS HD3 H 1 1.514 0.03 . 1 . . . . 62 LYS HD3 . 18821 1 720 . 1 1 62 62 LYS HE2 H 1 3.003 0.03 . 1 . . . . 62 LYS HE2 . 18821 1 721 . 1 1 62 62 LYS HE3 H 1 3.003 0.03 . 1 . . . . 62 LYS HE3 . 18821 1 722 . 1 1 62 62 LYS C C 13 178.577 0.3 . 1 . . . . 62 LYS C . 18821 1 723 . 1 1 62 62 LYS CA C 13 56.269 0.065 . 1 . . . . 62 LYS CA . 18821 1 724 . 1 1 62 62 LYS CB C 13 31.786 0.010 . 1 . . . . 62 LYS CB . 18821 1 725 . 1 1 62 62 LYS CG C 13 24.839 0.3 . 1 . . . . 62 LYS CG . 18821 1 726 . 1 1 62 62 LYS CD C 13 28.099 0.3 . 1 . . . . 62 LYS CD . 18821 1 727 . 1 1 62 62 LYS CE C 13 42.205 0.3 . 1 . . . . 62 LYS CE . 18821 1 728 . 1 1 62 62 LYS N N 15 116.476 0.004 . 1 . . . . 62 LYS N . 18821 1 729 . 1 1 63 63 ALA H H 1 8.395 0.003 . 1 . . . . 63 ALA H . 18821 1 730 . 1 1 63 63 ALA HA H 1 3.533 0.03 . 1 . . . . 63 ALA HA . 18821 1 731 . 1 1 63 63 ALA HB1 H 1 1.306 0.03 . 1 . . . . 63 ALA HB1 . 18821 1 732 . 1 1 63 63 ALA HB2 H 1 1.306 0.03 . 1 . . . . 63 ALA HB2 . 18821 1 733 . 1 1 63 63 ALA HB3 H 1 1.306 0.03 . 1 . . . . 63 ALA HB3 . 18821 1 734 . 1 1 63 63 ALA C C 13 179.550 0.3 . 1 . . . . 63 ALA C . 18821 1 735 . 1 1 63 63 ALA CA C 13 55.211 0.023 . 1 . . . . 63 ALA CA . 18821 1 736 . 1 1 63 63 ALA CB C 13 18.469 0.046 . 1 . . . . 63 ALA CB . 18821 1 737 . 1 1 63 63 ALA N N 15 123.709 0.014 . 1 . . . . 63 ALA N . 18821 1 738 . 1 1 64 64 GLU H H 1 7.569 0.004 . 1 . . . . 64 GLU H . 18821 1 739 . 1 1 64 64 GLU HA H 1 3.964 0.03 . 1 . . . . 64 GLU HA . 18821 1 740 . 1 1 64 64 GLU HB2 H 1 1.925 0.03 . 1 . . . . 64 GLU HB2 . 18821 1 741 . 1 1 64 64 GLU HB3 H 1 1.925 0.03 . 1 . . . . 64 GLU HB3 . 18821 1 742 . 1 1 64 64 GLU HG2 H 1 2.214 0.03 . 1 . . . . 64 GLU HG2 . 18821 1 743 . 1 1 64 64 GLU HG3 H 1 2.214 0.03 . 1 . . . . 64 GLU HG3 . 18821 1 744 . 1 1 64 64 GLU C C 13 176.597 0.3 . 1 . . . . 64 GLU C . 18821 1 745 . 1 1 64 64 GLU CA C 13 57.980 0.019 . 1 . . . . 64 GLU CA . 18821 1 746 . 1 1 64 64 GLU CB C 13 29.688 0.079 . 1 . . . . 64 GLU CB . 18821 1 747 . 1 1 64 64 GLU CG C 13 35.841 0.3 . 1 . . . . 64 GLU CG . 18821 1 748 . 1 1 64 64 GLU N N 15 113.901 0.182 . 1 . . . . 64 GLU N . 18821 1 749 . 1 1 65 65 LYS H H 1 7.070 0.003 . 1 . . . . 65 LYS H . 18821 1 750 . 1 1 65 65 LYS HA H 1 4.262 0.03 . 1 . . . . 65 LYS HA . 18821 1 751 . 1 1 65 65 LYS HB2 H 1 2.064 0.03 . 1 . . . . 65 LYS HB2 . 18821 1 752 . 1 1 65 65 LYS HB3 H 1 2.064 0.03 . 1 . . . . 65 LYS HB3 . 18821 1 753 . 1 1 65 65 LYS HG2 H 1 1.349 0.03 . 1 . . . . 65 LYS HG2 . 18821 1 754 . 1 1 65 65 LYS HG3 H 1 1.473 0.03 . 1 . . . . 65 LYS HG3 . 18821 1 755 . 1 1 65 65 LYS HD2 H 1 1.601 0.03 . 1 . . . . 65 LYS HD2 . 18821 1 756 . 1 1 65 65 LYS HD3 H 1 1.689 0.03 . 1 . . . . 65 LYS HD3 . 18821 1 757 . 1 1 65 65 LYS HE2 H 1 2.955 0.03 . 1 . . . . 65 LYS HE2 . 18821 1 758 . 1 1 65 65 LYS HE3 H 1 2.955 0.03 . 1 . . . . 65 LYS HE3 . 18821 1 759 . 1 1 65 65 LYS C C 13 175.940 0.3 . 1 . . . . 65 LYS C . 18821 1 760 . 1 1 65 65 LYS CA C 13 54.860 0.038 . 1 . . . . 65 LYS CA . 18821 1 761 . 1 1 65 65 LYS CB C 13 32.350 0.061 . 1 . . . . 65 LYS CB . 18821 1 762 . 1 1 65 65 LYS CG C 13 24.843 0.3 . 1 . . . . 65 LYS CG . 18821 1 763 . 1 1 65 65 LYS CD C 13 28.383 0.3 . 1 . . . . 65 LYS CD . 18821 1 764 . 1 1 65 65 LYS CE C 13 42.156 0.3 . 1 . . . . 65 LYS CE . 18821 1 765 . 1 1 65 65 LYS N N 15 114.749 0.017 . 1 . . . . 65 LYS N . 18821 1 766 . 1 1 66 66 ILE H H 1 7.460 0.002 . 1 . . . . 66 ILE H . 18821 1 767 . 1 1 66 66 ILE HA H 1 3.993 0.03 . 1 . . . . 66 ILE HA . 18821 1 768 . 1 1 66 66 ILE HB H 1 1.899 0.03 . 1 . . . . 66 ILE HB . 18821 1 769 . 1 1 66 66 ILE HG12 H 1 0.781 0.03 . 1 . . . . 66 ILE HG12 . 18821 1 770 . 1 1 66 66 ILE HG13 H 1 0.781 0.03 . 1 . . . . 66 ILE HG13 . 18821 1 771 . 1 1 66 66 ILE HG21 H 1 0.218 0.050 . 1 . . . . 66 ILE HG21 . 18821 1 772 . 1 1 66 66 ILE HG22 H 1 0.218 0.050 . 1 . . . . 66 ILE HG22 . 18821 1 773 . 1 1 66 66 ILE HG23 H 1 0.218 0.050 . 1 . . . . 66 ILE HG23 . 18821 1 774 . 1 1 66 66 ILE HD11 H 1 0.579 0.054 . 1 . . . . 66 ILE HD11 . 18821 1 775 . 1 1 66 66 ILE HD12 H 1 0.579 0.054 . 1 . . . . 66 ILE HD12 . 18821 1 776 . 1 1 66 66 ILE HD13 H 1 0.579 0.054 . 1 . . . . 66 ILE HD13 . 18821 1 777 . 1 1 66 66 ILE C C 13 173.998 0.3 . 1 . . . . 66 ILE C . 18821 1 778 . 1 1 66 66 ILE CA C 13 62.049 0.053 . 1 . . . . 66 ILE CA . 18821 1 779 . 1 1 66 66 ILE CB C 13 36.610 0.017 . 1 . . . . 66 ILE CB . 18821 1 780 . 1 1 66 66 ILE CG1 C 13 26.452 0.3 . 1 . . . . 66 ILE CG1 . 18821 1 781 . 1 1 66 66 ILE CG2 C 13 16.809 0.106 . 1 . . . . 66 ILE CG2 . 18821 1 782 . 1 1 66 66 ILE CD1 C 13 12.703 0.167 . 1 . . . . 66 ILE CD1 . 18821 1 783 . 1 1 66 66 ILE N N 15 123.247 0.008 . 1 . . . . 66 ILE N . 18821 1 784 . 1 1 67 67 THR H H 1 9.266 0.003 . 1 . . . . 67 THR H . 18821 1 785 . 1 1 67 67 THR HA H 1 4.667 0.03 . 1 . . . . 67 THR HA . 18821 1 786 . 1 1 67 67 THR HB H 1 4.236 0.001 . 1 . . . . 67 THR HB . 18821 1 787 . 1 1 67 67 THR HG21 H 1 1.056 0.03 . 1 . . . . 67 THR HG21 . 18821 1 788 . 1 1 67 67 THR HG22 H 1 1.056 0.03 . 1 . . . . 67 THR HG22 . 18821 1 789 . 1 1 67 67 THR HG23 H 1 1.056 0.03 . 1 . . . . 67 THR HG23 . 18821 1 790 . 1 1 67 67 THR C C 13 174.529 0.3 . 1 . . . . 67 THR C . 18821 1 791 . 1 1 67 67 THR CA C 13 61.877 0.3 . 1 . . . . 67 THR CA . 18821 1 792 . 1 1 67 67 THR CB C 13 70.950 0.102 . 1 . . . . 67 THR CB . 18821 1 793 . 1 1 67 67 THR CG2 C 13 21.420 0.3 . 1 . . . . 67 THR CG2 . 18821 1 794 . 1 1 67 67 THR N N 15 116.321 0.008 . 1 . . . . 67 THR N . 18821 1 795 . 1 1 68 68 THR H H 1 7.335 0.003 . 1 . . . . 68 THR H . 18821 1 796 . 1 1 68 68 THR HA H 1 4.580 0.03 . 1 . . . . 68 THR HA . 18821 1 797 . 1 1 68 68 THR HB H 1 3.939 0.004 . 1 . . . . 68 THR HB . 18821 1 798 . 1 1 68 68 THR HG21 H 1 0.857 0.03 . 1 . . . . 68 THR HG21 . 18821 1 799 . 1 1 68 68 THR HG22 H 1 0.857 0.03 . 1 . . . . 68 THR HG22 . 18821 1 800 . 1 1 68 68 THR HG23 H 1 0.857 0.03 . 1 . . . . 68 THR HG23 . 18821 1 801 . 1 1 68 68 THR C C 13 174.083 0.3 . 1 . . . . 68 THR C . 18821 1 802 . 1 1 68 68 THR CA C 13 57.630 0.219 . 1 . . . . 68 THR CA . 18821 1 803 . 1 1 68 68 THR CB C 13 73.689 0.050 . 1 . . . . 68 THR CB . 18821 1 804 . 1 1 68 68 THR CG2 C 13 21.106 0.3 . 1 . . . . 68 THR CG2 . 18821 1 805 . 1 1 68 68 THR N N 15 113.143 0.021 . 1 . . . . 68 THR N . 18821 1 806 . 1 1 69 69 VAL H H 1 7.970 0.001 . 1 . . . . 69 VAL H . 18821 1 807 . 1 1 69 69 VAL HA H 1 3.333 0.03 . 1 . . . . 69 VAL HA . 18821 1 808 . 1 1 69 69 VAL HB H 1 2.429 0.03 . 1 . . . . 69 VAL HB . 18821 1 809 . 1 1 69 69 VAL HG11 H 1 0.718 0.03 . 1 . . . . 69 VAL HG11 . 18821 1 810 . 1 1 69 69 VAL HG12 H 1 0.718 0.03 . 1 . . . . 69 VAL HG12 . 18821 1 811 . 1 1 69 69 VAL HG13 H 1 0.718 0.03 . 1 . . . . 69 VAL HG13 . 18821 1 812 . 1 1 69 69 VAL HG21 H 1 1.050 0.03 . 1 . . . . 69 VAL HG21 . 18821 1 813 . 1 1 69 69 VAL HG22 H 1 1.050 0.03 . 1 . . . . 69 VAL HG22 . 18821 1 814 . 1 1 69 69 VAL HG23 H 1 1.050 0.03 . 1 . . . . 69 VAL HG23 . 18821 1 815 . 1 1 69 69 VAL C C 13 178.000 0.3 . 1 . . . . 69 VAL C . 18821 1 816 . 1 1 69 69 VAL CA C 13 67.526 0.3 . 1 . . . . 69 VAL CA . 18821 1 817 . 1 1 69 69 VAL CB C 13 30.993 0.3 . 1 . . . . 69 VAL CB . 18821 1 818 . 1 1 69 69 VAL CG1 C 13 21.429 0.3 . 1 . . . . 69 VAL CG1 . 18821 1 819 . 1 1 69 69 VAL CG2 C 13 23.986 0.3 . 1 . . . . 69 VAL CG2 . 18821 1 820 . 1 1 69 69 VAL N N 15 120.779 0.013 . 1 . . . . 69 VAL N . 18821 1 821 . 1 1 70 70 GLN H H 1 8.355 0.001 . 1 . . . . 70 GLN H . 18821 1 822 . 1 1 70 70 GLN HA H 1 3.684 0.03 . 1 . . . . 70 GLN HA . 18821 1 823 . 1 1 70 70 GLN HB2 H 1 1.705 0.03 . 1 . . . . 70 GLN HB2 . 18821 1 824 . 1 1 70 70 GLN HB3 H 1 2.170 0.03 . 1 . . . . 70 GLN HB3 . 18821 1 825 . 1 1 70 70 GLN HG2 H 1 2.302 0.03 . 1 . . . . 70 GLN HG2 . 18821 1 826 . 1 1 70 70 GLN HG3 H 1 2.302 0.03 . 1 . . . . 70 GLN HG3 . 18821 1 827 . 1 1 70 70 GLN HE21 H 1 7.076 0.03 . 1 . . . . 70 GLN HE21 . 18821 1 828 . 1 1 70 70 GLN HE22 H 1 8.033 0.010 . 1 . . . . 70 GLN HE22 . 18821 1 829 . 1 1 70 70 GLN C C 13 177.410 0.3 . 1 . . . . 70 GLN C . 18821 1 830 . 1 1 70 70 GLN CA C 13 58.382 0.3 . 1 . . . . 70 GLN CA . 18821 1 831 . 1 1 70 70 GLN CB C 13 28.662 0.3 . 1 . . . . 70 GLN CB . 18821 1 832 . 1 1 70 70 GLN CG C 13 33.259 0.3 . 1 . . . . 70 GLN CG . 18821 1 833 . 1 1 70 70 GLN N N 15 117.974 0.3 . 1 . . . . 70 GLN N . 18821 1 834 . 1 1 70 70 GLN NE2 N 15 117.862 0.006 . 1 . . . . 70 GLN NE2 . 18821 1 835 . 1 1 71 71 GLU H H 1 7.809 0.003 . 1 . . . . 71 GLU H . 18821 1 836 . 1 1 71 71 GLU HA H 1 4.058 0.03 . 1 . . . . 71 GLU HA . 18821 1 837 . 1 1 71 71 GLU HB2 H 1 2.007 0.03 . 1 . . . . 71 GLU HB2 . 18821 1 838 . 1 1 71 71 GLU HB3 H 1 2.007 0.03 . 1 . . . . 71 GLU HB3 . 18821 1 839 . 1 1 71 71 GLU HG2 H 1 2.252 0.03 . 1 . . . . 71 GLU HG2 . 18821 1 840 . 1 1 71 71 GLU HG3 H 1 2.395 0.03 . 1 . . . . 71 GLU HG3 . 18821 1 841 . 1 1 71 71 GLU C C 13 180.170 0.3 . 1 . . . . 71 GLU C . 18821 1 842 . 1 1 71 71 GLU CA C 13 59.014 0.047 . 1 . . . . 71 GLU CA . 18821 1 843 . 1 1 71 71 GLU CB C 13 29.780 0.059 . 1 . . . . 71 GLU CB . 18821 1 844 . 1 1 71 71 GLU CG C 13 37.042 0.3 . 1 . . . . 71 GLU CG . 18821 1 845 . 1 1 71 71 GLU N N 15 116.773 0.016 . 1 . . . . 71 GLU N . 18821 1 846 . 1 1 72 72 ALA H H 1 7.918 0.002 . 1 . . . . 72 ALA H . 18821 1 847 . 1 1 72 72 ALA HA H 1 3.980 0.03 . 1 . . . . 72 ALA HA . 18821 1 848 . 1 1 72 72 ALA HB1 H 1 1.478 0.011 . 1 . . . . 72 ALA HB1 . 18821 1 849 . 1 1 72 72 ALA HB2 H 1 1.478 0.011 . 1 . . . . 72 ALA HB2 . 18821 1 850 . 1 1 72 72 ALA HB3 H 1 1.478 0.011 . 1 . . . . 72 ALA HB3 . 18821 1 851 . 1 1 72 72 ALA C C 13 177.917 0.3 . 1 . . . . 72 ALA C . 18821 1 852 . 1 1 72 72 ALA CA C 13 55.881 0.151 . 1 . . . . 72 ALA CA . 18821 1 853 . 1 1 72 72 ALA CB C 13 17.369 0.030 . 1 . . . . 72 ALA CB . 18821 1 854 . 1 1 72 72 ALA N N 15 123.010 0.014 . 1 . . . . 72 ALA N . 18821 1 855 . 1 1 73 73 ILE H H 1 8.209 0.001 . 1 . . . . 73 ILE H . 18821 1 856 . 1 1 73 73 ILE HA H 1 3.159 0.03 . 1 . . . . 73 ILE HA . 18821 1 857 . 1 1 73 73 ILE HB H 1 1.901 0.03 . 1 . . . . 73 ILE HB . 18821 1 858 . 1 1 73 73 ILE HG21 H 1 0.776 0.03 . 1 . . . . 73 ILE HG21 . 18821 1 859 . 1 1 73 73 ILE HG22 H 1 0.776 0.03 . 1 . . . . 73 ILE HG22 . 18821 1 860 . 1 1 73 73 ILE HG23 H 1 0.776 0.03 . 1 . . . . 73 ILE HG23 . 18821 1 861 . 1 1 73 73 ILE HD11 H 1 0.646 0.03 . 1 . . . . 73 ILE HD11 . 18821 1 862 . 1 1 73 73 ILE HD12 H 1 0.646 0.03 . 1 . . . . 73 ILE HD12 . 18821 1 863 . 1 1 73 73 ILE HD13 H 1 0.646 0.03 . 1 . . . . 73 ILE HD13 . 18821 1 864 . 1 1 73 73 ILE C C 13 177.077 0.3 . 1 . . . . 73 ILE C . 18821 1 865 . 1 1 73 73 ILE CA C 13 66.513 0.059 . 1 . . . . 73 ILE CA . 18821 1 866 . 1 1 73 73 ILE CB C 13 38.404 0.069 . 1 . . . . 73 ILE CB . 18821 1 867 . 1 1 73 73 ILE CG1 C 13 29.279 0.3 . 1 . . . . 73 ILE CG1 . 18821 1 868 . 1 1 73 73 ILE CG2 C 13 16.829 0.3 . 1 . . . . 73 ILE CG2 . 18821 1 869 . 1 1 73 73 ILE CD1 C 13 15.369 0.3 . 1 . . . . 73 ILE CD1 . 18821 1 870 . 1 1 73 73 ILE N N 15 118.181 0.007 . 1 . . . . 73 ILE N . 18821 1 871 . 1 1 74 74 ASP H H 1 9.053 0.002 . 1 . . . . 74 ASP H . 18821 1 872 . 1 1 74 74 ASP HA H 1 4.157 0.03 . 1 . . . . 74 ASP HA . 18821 1 873 . 1 1 74 74 ASP HB2 H 1 2.580 0.03 . 1 . . . . 74 ASP HB2 . 18821 1 874 . 1 1 74 74 ASP HB3 H 1 2.609 0.03 . 1 . . . . 74 ASP HB3 . 18821 1 875 . 1 1 74 74 ASP C C 13 179.392 0.3 . 1 . . . . 74 ASP C . 18821 1 876 . 1 1 74 74 ASP CA C 13 57.240 0.014 . 1 . . . . 74 ASP CA . 18821 1 877 . 1 1 74 74 ASP CB C 13 39.774 0.042 . 1 . . . . 74 ASP CB . 18821 1 878 . 1 1 74 74 ASP N N 15 117.555 0.011 . 1 . . . . 74 ASP N . 18821 1 879 . 1 1 75 75 TYR H H 1 7.883 0.001 . 1 . . . . 75 TYR H . 18821 1 880 . 1 1 75 75 TYR HA H 1 4.048 0.007 . 1 . . . . 75 TYR HA . 18821 1 881 . 1 1 75 75 TYR HB2 H 1 3.023 0.003 . 1 . . . . 75 TYR HB2 . 18821 1 882 . 1 1 75 75 TYR HB3 H 1 3.070 0.03 . 1 . . . . 75 TYR HB3 . 18821 1 883 . 1 1 75 75 TYR HD1 H 1 6.819 0.004 . 3 . . . . 75 TYR HD1 . 18821 1 884 . 1 1 75 75 TYR HD2 H 1 6.819 0.004 . 3 . . . . 75 TYR HD2 . 18821 1 885 . 1 1 75 75 TYR HE1 H 1 6.373 0.005 . 3 . . . . 75 TYR HE1 . 18821 1 886 . 1 1 75 75 TYR HE2 H 1 6.373 0.005 . 3 . . . . 75 TYR HE2 . 18821 1 887 . 1 1 75 75 TYR C C 13 178.666 0.3 . 1 . . . . 75 TYR C . 18821 1 888 . 1 1 75 75 TYR CA C 13 62.774 0.076 . 1 . . . . 75 TYR CA . 18821 1 889 . 1 1 75 75 TYR CB C 13 38.509 0.026 . 1 . . . . 75 TYR CB . 18821 1 890 . 1 1 75 75 TYR CD1 C 13 132.504 0.075 . 3 . . . . 75 TYR CD1 . 18821 1 891 . 1 1 75 75 TYR CD2 C 13 132.504 0.075 . 3 . . . . 75 TYR CD2 . 18821 1 892 . 1 1 75 75 TYR CE1 C 13 117.834 0.069 . 3 . . . . 75 TYR CE1 . 18821 1 893 . 1 1 75 75 TYR CE2 C 13 117.834 0.069 . 3 . . . . 75 TYR CE2 . 18821 1 894 . 1 1 75 75 TYR N N 15 120.264 0.008 . 1 . . . . 75 TYR N . 18821 1 895 . 1 1 76 76 ILE H H 1 8.076 0.001 . 1 . . . . 76 ILE H . 18821 1 896 . 1 1 76 76 ILE HA H 1 3.437 0.03 . 1 . . . . 76 ILE HA . 18821 1 897 . 1 1 76 76 ILE HB H 1 1.690 0.03 . 1 . . . . 76 ILE HB . 18821 1 898 . 1 1 76 76 ILE HG12 H 1 1.400 0.03 . 1 . . . . 76 ILE HG12 . 18821 1 899 . 1 1 76 76 ILE HG13 H 1 1.400 0.03 . 1 . . . . 76 ILE HG13 . 18821 1 900 . 1 1 76 76 ILE HG21 H 1 0.962 0.03 . 1 . . . . 76 ILE HG21 . 18821 1 901 . 1 1 76 76 ILE HG22 H 1 0.962 0.03 . 1 . . . . 76 ILE HG22 . 18821 1 902 . 1 1 76 76 ILE HG23 H 1 0.962 0.03 . 1 . . . . 76 ILE HG23 . 18821 1 903 . 1 1 76 76 ILE HD11 H 1 0.364 0.003 . 1 . . . . 76 ILE HD11 . 18821 1 904 . 1 1 76 76 ILE HD12 H 1 0.364 0.003 . 1 . . . . 76 ILE HD12 . 18821 1 905 . 1 1 76 76 ILE HD13 H 1 0.364 0.003 . 1 . . . . 76 ILE HD13 . 18821 1 906 . 1 1 76 76 ILE C C 13 179.225 0.3 . 1 . . . . 76 ILE C . 18821 1 907 . 1 1 76 76 ILE CA C 13 63.784 0.017 . 1 . . . . 76 ILE CA . 18821 1 908 . 1 1 76 76 ILE CB C 13 35.744 0.049 . 1 . . . . 76 ILE CB . 18821 1 909 . 1 1 76 76 ILE CG1 C 13 27.100 0.3 . 1 . . . . 76 ILE CG1 . 18821 1 910 . 1 1 76 76 ILE CG2 C 13 16.994 0.081 . 1 . . . . 76 ILE CG2 . 18821 1 911 . 1 1 76 76 ILE CD1 C 13 10.576 0.065 . 1 . . . . 76 ILE CD1 . 18821 1 912 . 1 1 76 76 ILE N N 15 121.607 0.007 . 1 . . . . 76 ILE N . 18821 1 913 . 1 1 77 77 VAL H H 1 8.835 0.002 . 1 . . . . 77 VAL H . 18821 1 914 . 1 1 77 77 VAL HA H 1 3.408 0.03 . 1 . . . . 77 VAL HA . 18821 1 915 . 1 1 77 77 VAL HB H 1 2.009 0.03 . 1 . . . . 77 VAL HB . 18821 1 916 . 1 1 77 77 VAL HG11 H 1 0.815 0.03 . 1 . . . . 77 VAL HG11 . 18821 1 917 . 1 1 77 77 VAL HG12 H 1 0.815 0.03 . 1 . . . . 77 VAL HG12 . 18821 1 918 . 1 1 77 77 VAL HG13 H 1 0.815 0.03 . 1 . . . . 77 VAL HG13 . 18821 1 919 . 1 1 77 77 VAL HG21 H 1 0.993 0.03 . 1 . . . . 77 VAL HG21 . 18821 1 920 . 1 1 77 77 VAL HG22 H 1 0.993 0.03 . 1 . . . . 77 VAL HG22 . 18821 1 921 . 1 1 77 77 VAL HG23 H 1 0.993 0.03 . 1 . . . . 77 VAL HG23 . 18821 1 922 . 1 1 77 77 VAL C C 13 178.400 0.3 . 1 . . . . 77 VAL C . 18821 1 923 . 1 1 77 77 VAL CA C 13 66.831 0.012 . 1 . . . . 77 VAL CA . 18821 1 924 . 1 1 77 77 VAL CB C 13 31.949 0.004 . 1 . . . . 77 VAL CB . 18821 1 925 . 1 1 77 77 VAL CG1 C 13 20.801 0.3 . 1 . . . . 77 VAL CG1 . 18821 1 926 . 1 1 77 77 VAL CG2 C 13 23.472 0.3 . 1 . . . . 77 VAL CG2 . 18821 1 927 . 1 1 77 77 VAL N N 15 119.997 0.027 . 1 . . . . 77 VAL N . 18821 1 928 . 1 1 78 78 ALA H H 1 7.503 0.003 . 1 . . . . 78 ALA H . 18821 1 929 . 1 1 78 78 ALA HA H 1 4.049 0.03 . 1 . . . . 78 ALA HA . 18821 1 930 . 1 1 78 78 ALA HB1 H 1 1.160 0.004 . 1 . . . . 78 ALA HB1 . 18821 1 931 . 1 1 78 78 ALA HB2 H 1 1.160 0.004 . 1 . . . . 78 ALA HB2 . 18821 1 932 . 1 1 78 78 ALA HB3 H 1 1.160 0.004 . 1 . . . . 78 ALA HB3 . 18821 1 933 . 1 1 78 78 ALA C C 13 177.964 0.3 . 1 . . . . 78 ALA C . 18821 1 934 . 1 1 78 78 ALA CA C 13 53.552 0.092 . 1 . . . . 78 ALA CA . 18821 1 935 . 1 1 78 78 ALA CB C 13 18.276 0.077 . 1 . . . . 78 ALA CB . 18821 1 936 . 1 1 78 78 ALA N N 15 118.465 0.021 . 1 . . . . 78 ALA N . 18821 1 937 . 1 1 79 79 HIS H H 1 7.461 0.001 . 1 . . . . 79 HIS H . 18821 1 938 . 1 1 79 79 HIS HA H 1 4.477 0.018 . 1 . . . . 79 HIS HA . 18821 1 939 . 1 1 79 79 HIS HB2 H 1 2.436 0.03 . 1 . . . . 79 HIS HB2 . 18821 1 940 . 1 1 79 79 HIS HB3 H 1 3.462 0.03 . 1 . . . . 79 HIS HB3 . 18821 1 941 . 1 1 79 79 HIS C C 13 173.865 0.3 . 1 . . . . 79 HIS C . 18821 1 942 . 1 1 79 79 HIS CA C 13 56.756 0.042 . 1 . . . . 79 HIS CA . 18821 1 943 . 1 1 79 79 HIS CB C 13 28.377 0.201 . 1 . . . . 79 HIS CB . 18821 1 944 . 1 1 79 79 HIS N N 15 114.096 0.005 . 1 . . . . 79 HIS N . 18821 1 945 . 1 1 80 80 GLN H H 1 7.497 0.001 . 1 . . . . 80 GLN H . 18821 1 946 . 1 1 80 80 GLN HA H 1 4.357 0.001 . 1 . . . . 80 GLN HA . 18821 1 947 . 1 1 80 80 GLN HB2 H 1 2.010 0.03 . 1 . . . . 80 GLN HB2 . 18821 1 948 . 1 1 80 80 GLN HB3 H 1 2.138 0.03 . 1 . . . . 80 GLN HB3 . 18821 1 949 . 1 1 80 80 GLN HG2 H 1 2.484 0.03 . 1 . . . . 80 GLN HG2 . 18821 1 950 . 1 1 80 80 GLN HG3 H 1 2.363 0.03 . 1 . . . . 80 GLN HG3 . 18821 1 951 . 1 1 80 80 GLN HE21 H 1 6.908 0.002 . 1 . . . . 80 GLN HE21 . 18821 1 952 . 1 1 80 80 GLN HE22 H 1 7.536 0.001 . 1 . . . . 80 GLN HE22 . 18821 1 953 . 1 1 80 80 GLN C C 13 175.058 0.3 . 1 . . . . 80 GLN C . 18821 1 954 . 1 1 80 80 GLN CA C 13 56.223 0.061 . 1 . . . . 80 GLN CA . 18821 1 955 . 1 1 80 80 GLN CB C 13 29.756 0.086 . 1 . . . . 80 GLN CB . 18821 1 956 . 1 1 80 80 GLN CG C 13 34.242 0.061 . 1 . . . . 80 GLN CG . 18821 1 957 . 1 1 80 80 GLN CD C 13 180.376 0.033 . 1 . . . . 80 GLN CD . 18821 1 958 . 1 1 80 80 GLN N N 15 120.245 0.007 . 1 . . . . 80 GLN N . 18821 1 959 . 1 1 80 80 GLN NE2 N 15 112.671 0.207 . 1 . . . . 80 GLN NE2 . 18821 1 960 . 1 1 81 81 GLN H H 1 8.057 0.001 . 1 . . . . 81 GLN H . 18821 1 961 . 1 1 81 81 GLN HE21 H 1 6.760 0.001 . 1 . . . . 81 GLN HE21 . 18821 1 962 . 1 1 81 81 GLN HE22 H 1 7.458 0.004 . 1 . . . . 81 GLN HE22 . 18821 1 963 . 1 1 81 81 GLN CA C 13 57.512 0.3 . 1 . . . . 81 GLN CA . 18821 1 964 . 1 1 81 81 GLN CB C 13 30.162 0.3 . 1 . . . . 81 GLN CB . 18821 1 965 . 1 1 81 81 GLN N N 15 126.483 0.041 . 1 . . . . 81 GLN N . 18821 1 966 . 1 1 81 81 GLN NE2 N 15 112.275 0.335 . 1 . . . . 81 GLN NE2 . 18821 1 stop_ save_