data_18331 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18331 _Entry.Title ; 1H, 13C and 15N assignments of the holo-acyl carrier protein of Pseudomonas aeruginosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-15 _Entry.Accession_date 2012-03-15 _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 Brendan Duggan . M. . 18331 2 Amancio Roca . . . 18331 3 Yong-Mei Zhang . . . 18331 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18331 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . MUSC . 18331 2 . UCSD . 18331 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18331 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 338 18331 '15N chemical shifts' 83 18331 '1H chemical shifts' 563 18331 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 . . 2014-02-24 2012-03-15 update BMRB 'update entry citation' 18331 1 . . 2012-09-14 2012-03-15 original author 'original release' 18331 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18331 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22843382 _Citation.Full_citation . _Citation.Title '1H, 13C and 15N assignments of the holo-acyl carrier protein of Pseudomonas aeruginosa.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _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 225 _Citation.Page_last 228 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brendan Duggan . M. . 18331 1 2 Amancio Roca . . . 18331 1 3 Yong-Mei Zhang . . . 18331 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18331 _Assembly.ID 1 _Assembly.Name MS1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 8726.573 _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 PaAcpP 1 $PaAcpP A . yes native no no . . . 18331 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PaAcpP _Entity.Sf_category entity _Entity.Sf_framecode PaAcpP _Entity.Entry_ID 18331 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PaAcpP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; 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 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9008.8515 _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 18821 . ApoAcpP . . . . . 100.00 81 100.00 100.00 1.31e-47 . . . . 18331 1 2 no DBJ BAK90915 . "acyl carrier protein [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 3 no DBJ BAP22431 . "acyl carrier protein [Pseudomonas aeruginosa]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 4 no DBJ BAP50057 . "acyl carrier protein [Pseudomonas aeruginosa]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 5 no DBJ BAQ38943 . "acyl carrier protein [Pseudomonas aeruginosa]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 6 no DBJ BAR67004 . "acyl carrier protein 1 [Pseudomonas aeruginosa]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 7 no EMBL CAW26824 . "acyl carrier protein [Pseudomonas aeruginosa LESB58]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 8 no EMBL CCQ85094 . "Acyl carrier protein [Pseudomonas aeruginosa 18A]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 9 no EMBL CDF85073 . "hypothetical protein PKB_3735 [Pseudomonas knackmussii B13]" . . . . . 96.30 78 98.72 100.00 4.90e-44 . . . . 18331 1 10 no EMBL CDH70383 . "hypothetical protein P38_2101 [Pseudomonas aeruginosa MH38]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 11 no EMBL CDH76426 . "hypothetical protein PAMH27_2021 [Pseudomonas aeruginosa MH27]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 12 no GB AAB94392 . "acyl carrier protein [Pseudomonas aeruginosa PAO1]" . . . . . 96.30 78 98.72 98.72 3.25e-43 . . . . 18331 1 13 no GB AAG06354 . "acyl carrier protein [Pseudomonas aeruginosa PAO1]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 14 no GB ABJ12204 . "acyl carrier protein [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 15 no GB ABR81030 . "acyl carrier protein [Pseudomonas aeruginosa PA7]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 16 no GB AEO74481 . "acyl carrier protein [Pseudomonas aeruginosa M18]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 17 no REF NP_251656 . "acyl carrier protein [Pseudomonas aeruginosa PAO1]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 18 no REF WP_003091135 . "MULTISPECIES: acyl carrier protein [Pseudomonas]" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 1 19 no REF WP_007160597 . "MULTISPECIES: acyl carrier protein [Pseudomonas]" . . . . . 96.30 78 98.72 100.00 4.90e-44 . . . . 18331 1 20 no REF WP_015477931 . "MULTISPECIES: acyl carrier protein [Pseudomonas]" . . . . . 95.06 78 98.70 100.00 2.89e-43 . . . . 18331 1 21 no SP O54439 . "RecName: Full=Acyl carrier protein 1; Short=ACP 1" . . . . . 96.30 78 100.00 100.00 1.29e-44 . . . . 18331 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 . 18331 1 2 . SER . 18331 1 3 . HIS . 18331 1 4 . MET . 18331 1 5 . SER . 18331 1 6 . THR . 18331 1 7 . ILE . 18331 1 8 . GLU . 18331 1 9 . GLU . 18331 1 10 . ARG . 18331 1 11 . VAL . 18331 1 12 . LYS . 18331 1 13 . LYS . 18331 1 14 . ILE . 18331 1 15 . VAL . 18331 1 16 . ALA . 18331 1 17 . GLU . 18331 1 18 . GLN . 18331 1 19 . LEU . 18331 1 20 . GLY . 18331 1 21 . VAL . 18331 1 22 . LYS . 18331 1 23 . GLU . 18331 1 24 . GLU . 18331 1 25 . GLU . 18331 1 26 . VAL . 18331 1 27 . THR . 18331 1 28 . ASN . 18331 1 29 . SER . 18331 1 30 . ALA . 18331 1 31 . SER . 18331 1 32 . PHE . 18331 1 33 . VAL . 18331 1 34 . GLU . 18331 1 35 . ASP . 18331 1 36 . LEU . 18331 1 37 . GLY . 18331 1 38 . ALA . 18331 1 39 . ASP . 18331 1 40 . SER . 18331 1 41 . LEU . 18331 1 42 . ASP . 18331 1 43 . THR . 18331 1 44 . VAL . 18331 1 45 . GLU . 18331 1 46 . LEU . 18331 1 47 . VAL . 18331 1 48 . MET . 18331 1 49 . ALA . 18331 1 50 . LEU . 18331 1 51 . GLU . 18331 1 52 . GLU . 18331 1 53 . GLU . 18331 1 54 . PHE . 18331 1 55 . GLU . 18331 1 56 . THR . 18331 1 57 . GLU . 18331 1 58 . ILE . 18331 1 59 . PRO . 18331 1 60 . ASP . 18331 1 61 . GLU . 18331 1 62 . LYS . 18331 1 63 . ALA . 18331 1 64 . GLU . 18331 1 65 . LYS . 18331 1 66 . ILE . 18331 1 67 . THR . 18331 1 68 . THR . 18331 1 69 . VAL . 18331 1 70 . GLN . 18331 1 71 . GLU . 18331 1 72 . ALA . 18331 1 73 . ILE . 18331 1 74 . ASP . 18331 1 75 . TYR . 18331 1 76 . ILE . 18331 1 77 . VAL . 18331 1 78 . ALA . 18331 1 79 . HIS . 18331 1 80 . GLN . 18331 1 81 . GLN . 18331 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 18331 1 . SER 2 2 18331 1 . HIS 3 3 18331 1 . MET 4 4 18331 1 . SER 5 5 18331 1 . THR 6 6 18331 1 . ILE 7 7 18331 1 . GLU 8 8 18331 1 . GLU 9 9 18331 1 . ARG 10 10 18331 1 . VAL 11 11 18331 1 . LYS 12 12 18331 1 . LYS 13 13 18331 1 . ILE 14 14 18331 1 . VAL 15 15 18331 1 . ALA 16 16 18331 1 . GLU 17 17 18331 1 . GLN 18 18 18331 1 . LEU 19 19 18331 1 . GLY 20 20 18331 1 . VAL 21 21 18331 1 . LYS 22 22 18331 1 . GLU 23 23 18331 1 . GLU 24 24 18331 1 . GLU 25 25 18331 1 . VAL 26 26 18331 1 . THR 27 27 18331 1 . ASN 28 28 18331 1 . SER 29 29 18331 1 . ALA 30 30 18331 1 . SER 31 31 18331 1 . PHE 32 32 18331 1 . VAL 33 33 18331 1 . GLU 34 34 18331 1 . ASP 35 35 18331 1 . LEU 36 36 18331 1 . GLY 37 37 18331 1 . ALA 38 38 18331 1 . ASP 39 39 18331 1 . SER 40 40 18331 1 . LEU 41 41 18331 1 . ASP 42 42 18331 1 . THR 43 43 18331 1 . VAL 44 44 18331 1 . GLU 45 45 18331 1 . LEU 46 46 18331 1 . VAL 47 47 18331 1 . MET 48 48 18331 1 . ALA 49 49 18331 1 . LEU 50 50 18331 1 . GLU 51 51 18331 1 . GLU 52 52 18331 1 . GLU 53 53 18331 1 . PHE 54 54 18331 1 . GLU 55 55 18331 1 . THR 56 56 18331 1 . GLU 57 57 18331 1 . ILE 58 58 18331 1 . PRO 59 59 18331 1 . ASP 60 60 18331 1 . GLU 61 61 18331 1 . LYS 62 62 18331 1 . ALA 63 63 18331 1 . GLU 64 64 18331 1 . LYS 65 65 18331 1 . ILE 66 66 18331 1 . THR 67 67 18331 1 . THR 68 68 18331 1 . VAL 69 69 18331 1 . GLN 70 70 18331 1 . GLU 71 71 18331 1 . ALA 72 72 18331 1 . ILE 73 73 18331 1 . ASP 74 74 18331 1 . TYR 75 75 18331 1 . ILE 76 76 18331 1 . VAL 77 77 18331 1 . ALA 78 78 18331 1 . HIS 79 79 18331 1 . GLN 80 80 18331 1 . GLN 81 81 18331 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 18331 _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 $PaAcpP . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . AcpP . . . . 18331 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 18331 _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 $PaAcpP . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli . . . . . . 'BL21 (DE3)' . . . . . . . . . pET-14b . . . . . . 18331 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-labelled _Sample.Sf_category sample _Sample.Sf_framecode 15N-labelled _Sample.Entry_ID 18331 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 PaAcpP '[U-99% 15N]' . . 1 $PaAcpP . . 2.0 . . mM . . . . 18331 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50.0 . . mM . . . . 18331 1 3 'sodium chloride' 'natural abundance' . . . . . . 50.0 . . mM . . . . 18331 1 4 H2O 'natural abundance' . . . . . . 5 . . % . . . . 18331 1 5 D2O 'natural abundance' . . . . . . 95 . . % . . . . 18331 1 stop_ save_ save_13C-15N-labelled _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N-labelled _Sample.Entry_ID 18331 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 PaAcpP '[U-99% 13C; U-99% 15N]' . . 1 $PaAcpP . . 2.0 . . mM . . . . 18331 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50.0 . . mM . . . . 18331 2 3 'sodium chloride' 'natural abundance' . . . . . . 50.0 . . mM . . . . 18331 2 4 H2O 'natural abundance' . . . . . . 5 . . % . . . . 18331 2 5 D2O 'natural abundance' . . . . . . 95 . . % . . . . 18331 2 stop_ save_ save_13C-15N_D2O _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_D2O _Sample.Entry_ID 18331 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PaAcpP '[U-99% 13C; U-99% 15N]' . . 1 $PaAcpP . . 2.0 . . mM . . . . 18331 3 2 'sodium phosphate' 'natural abundance' . . . . . . 50.0 . . mM . . . . 18331 3 3 'sodium chloride' 'natural abundance' . . . . . . 50.0 . . mM . . . . 18331 3 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18331 3 stop_ save_ ####################### # Sample conditions # ####################### save_CondSet1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode CondSet1 _Sample_condition_list.Entry_ID 18331 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.050 . M 18331 1 pH 7.000 . pH 18331 1 pressure 1.000 . atm 18331 1 temperature 298.000 . K 18331 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 18331 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 18331 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 18331 1 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 18331 _Software.ID 2 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen Yang' . http://spin.niddk.nih.gov/bax/software/TALOS/ 18331 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'secondary structure prediction' 18331 2 stop_ save_ save_TopSpin _Software.Sf_category software _Software.Sf_framecode TopSpin _Software.Entry_ID 18331 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker ; Bruker BioSpin Corporation 15 Fortune Drive Billerica, MA 01821 ; http://www.bruker-biospin.com 18331 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID acquisition 18331 3 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 18331 _Software.ID 4 _Software.Name NMRPipe _Software.Version 2011 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Frank Delaglio' . http://spin.niddk.nih.gov/bax/software/NMRPipe 18331 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18331 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18331 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18331 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18331 1 stop_ save_ save_TCI _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI _NMR_spectrometer_probe.Entry_ID 18331 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model TCI _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 0.5 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 18331 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 18331 _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/HMQC' no . . . . . . . . . . 1 $15N-labelled isotropic . . 1 $CondSet1 . . . 1 $spectrometer_1 1 $TCI . . . . . . . . . . . . . . 18331 1 2 '3D HNCACB' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $CondSet1 . . . 1 $spectrometer_1 1 $TCI . . . . . . . . . . . . . . 18331 1 3 'cbcaconh ({CA|Cca}coNH)' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $CondSet1 . . . 1 $spectrometer_1 1 $TCI . . . . . . . . . . . . . . 18331 1 4 '3D HNCO' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $CondSet1 . . . 1 $spectrometer_1 1 $TCI . . . . . . . . . . . . . . 18331 1 5 'hCCconh (C_ccoNH.TOCSY)' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $CondSet1 . . . 1 $spectrometer_1 1 $TCI . . . . . . . . . . . . . . 18331 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $15N-labelled isotropic . . 1 $CondSet1 . . . 1 $spectrometer_1 1 $TCI . . . . . . . . . . . . . . 18331 1 7 '3D H(CCO)NH' no . . . . . . . . . . 2 $13C-15N-labelled isotropic . . 1 $CondSet1 . . . 1 $spectrometer_1 1 $TCI . . . . . . . . . . . . . . 18331 1 8 '2D 1H-13C HSQC/HMQC' no . . . . . . . . . . 3 $13C-15N_D2O isotropic . . 1 $CondSet1 . . . 1 $spectrometer_1 1 $TCI . . . . . . . . . . . . . . 18331 1 9 hbCBcgcdHD no . . . . . . . . . . 3 $13C-15N_D2O isotropic . . 1 $CondSet1 . . . 1 $spectrometer_1 1 $TCI . . . . . . . . . . . . . . 18331 1 10 HMBC-HSQC no . . . . . . . . . . 3 $13C-15N_D2O isotropic . . 1 $CondSet1 . . . 1 $spectrometer_1 1 $TCI . . . . . . . . . . . . . . 18331 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 18331 _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 . . . . . . . . . 18331 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external indirect 1 . . . . . . . . . 18331 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18331 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18331 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $CondSet1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC/HMQC' 1 $15N-labelled isotropic 18331 1 2 '3D HNCACB' 2 $13C-15N-labelled isotropic 18331 1 3 'cbcaconh ({CA|Cca}coNH)' 2 $13C-15N-labelled isotropic 18331 1 4 '3D HNCO' 2 $13C-15N-labelled isotropic 18331 1 5 'hCCconh (C_ccoNH.TOCSY)' 2 $13C-15N-labelled isotropic 18331 1 6 '3D 1H-15N NOESY' 1 $15N-labelled isotropic 18331 1 7 '3D H(CCO)NH' 2 $13C-15N-labelled isotropic 18331 1 8 '2D 1H-13C HSQC/HMQC' 3 $13C-15N_D2O isotropic 18331 1 9 hbCBcgcdHD 3 $13C-15N_D2O isotropic 18331 1 10 HMBC-HSQC 3 $13C-15N_D2O isotropic 18331 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 4.639 0.02 . 1 . 917 . . 3 HIS HA . 18331 1 2 . 1 1 3 3 HIS HB2 H 1 3.147 0.02 . 2 . 921 . . 3 HIS HB2 . 18331 1 3 . 1 1 3 3 HIS HB3 H 1 3.038 0.02 . 2 . 920 . . 3 HIS HB3 . 18331 1 4 . 1 1 3 3 HIS C C 13 174.963 0.1 . 1 . 919 . . 3 HIS C . 18331 1 5 . 1 1 3 3 HIS CA C 13 55.973 0.085 . 1 . 918 . . 3 HIS CA . 18331 1 6 . 1 1 3 3 HIS CB C 13 29.592 0.026 . 1 . 916 . . 3 HIS CB . 18331 1 7 . 1 1 4 4 MET H H 1 8.354 0.01 . 1 . 49 . . 4 MET H . 18331 1 8 . 1 1 4 4 MET HA H 1 4.375 0.0 . 1 . 599 . . 4 MET HA . 18331 1 9 . 1 1 4 4 MET HB2 H 1 2.075 0.02 . 2 . 602 . . 4 MET HB2 . 18331 1 10 . 1 1 4 4 MET HB3 H 1 1.982 0.02 . 2 . 601 . . 4 MET HB3 . 18331 1 11 . 1 1 4 4 MET HG2 H 1 2.484 0.005 . 2 . 795 . . 4 MET HG2 . 18331 1 12 . 1 1 4 4 MET HG3 H 1 2.550 0.011 . 2 . 600 . . 4 MET HG3 . 18331 1 13 . 1 1 4 4 MET HE1 H 1 1.996 0.004 . 1 . 810 . . 4 MET HE1 . 18331 1 14 . 1 1 4 4 MET HE2 H 1 1.996 0.004 . 1 . 810 . . 4 MET HE2 . 18331 1 15 . 1 1 4 4 MET HE3 H 1 1.996 0.004 . 1 . 810 . . 4 MET HE3 . 18331 1 16 . 1 1 4 4 MET C C 13 176.549 0.1 . 1 . 420 . . 4 MET C . 18331 1 17 . 1 1 4 4 MET CA C 13 56.199 0.103 . 1 . 491 . . 4 MET CA . 18331 1 18 . 1 1 4 4 MET CB C 13 32.220 0.129 . 1 . 577 . . 4 MET CB . 18331 1 19 . 1 1 4 4 MET CG C 13 32.110 0.022 . 1 . 865 . . 4 MET CG . 18331 1 20 . 1 1 4 4 MET CE C 13 16.812 0.1 . 1 . 809 . . 4 MET CE . 18331 1 21 . 1 1 4 4 MET N N 15 120.768 0.159 . 1 . 50 . . 4 MET N . 18331 1 22 . 1 1 5 5 SER H H 1 8.148 0.001 . 1 . 112 . . 5 SER H . 18331 1 23 . 1 1 5 5 SER HA H 1 4.526 0.004 . 1 . 332 . . 5 SER HA . 18331 1 24 . 1 1 5 5 SER HB2 H 1 3.809 0.006 . 2 . 604 . . 5 SER HB2 . 18331 1 25 . 1 1 5 5 SER HB3 H 1 3.868 0.006 . 2 . 603 . . 5 SER HB3 . 18331 1 26 . 1 1 5 5 SER C C 13 174.850 0.1 . 1 . 419 . . 5 SER C . 18331 1 27 . 1 1 5 5 SER CA C 13 58.994 0.025 . 1 . 247 . . 5 SER CA . 18331 1 28 . 1 1 5 5 SER CB C 13 64.017 0.027 . 1 . 492 . . 5 SER CB . 18331 1 29 . 1 1 5 5 SER N N 15 116.119 0.036 . 1 . 113 . . 5 SER N . 18331 1 30 . 1 1 6 6 THR H H 1 8.264 0.002 . 1 . 141 . . 6 THR H . 18331 1 31 . 1 1 6 6 THR HA H 1 4.412 0.006 . 1 . 333 . . 6 THR HA . 18331 1 32 . 1 1 6 6 THR HB H 1 4.565 0.004 . 1 . 605 . . 6 THR HB . 18331 1 33 . 1 1 6 6 THR HG21 H 1 1.259 0.003 . 1 . 606 . . 6 THR HG21 . 18331 1 34 . 1 1 6 6 THR HG22 H 1 1.259 0.003 . 1 . 606 . . 6 THR HG22 . 18331 1 35 . 1 1 6 6 THR HG23 H 1 1.259 0.003 . 1 . 606 . . 6 THR HG23 . 18331 1 36 . 1 1 6 6 THR C C 13 175.514 0.1 . 1 . 421 . . 6 THR C . 18331 1 37 . 1 1 6 6 THR CA C 13 61.989 0.072 . 1 . 269 . . 6 THR CA . 18331 1 38 . 1 1 6 6 THR CB C 13 70.732 0.074 . 1 . 270 . . 6 THR CB . 18331 1 39 . 1 1 6 6 THR CG2 C 13 21.921 0.028 . 1 . 505 . . 6 THR CG2 . 18331 1 40 . 1 1 6 6 THR N N 15 114.328 0.064 . 1 . 142 . . 6 THR N . 18331 1 41 . 1 1 7 7 ILE H H 1 8.350 0.002 . 1 . 65 . . 7 ILE H . 18331 1 42 . 1 1 7 7 ILE HA H 1 3.708 0.003 . 1 . 334 . . 7 ILE HA . 18331 1 43 . 1 1 7 7 ILE HB H 1 1.795 0.009 . 1 . 608 . . 7 ILE HB . 18331 1 44 . 1 1 7 7 ILE HG12 H 1 1.219 0.008 . 2 . 610 . . 7 ILE HG12 . 18331 1 45 . 1 1 7 7 ILE HG13 H 1 1.708 0.02 . 2 . 609 . . 7 ILE HG13 . 18331 1 46 . 1 1 7 7 ILE HG21 H 1 0.627 0.004 . 1 . 607 . . 7 ILE HG21 . 18331 1 47 . 1 1 7 7 ILE HG22 H 1 0.627 0.004 . 1 . 607 . . 7 ILE HG22 . 18331 1 48 . 1 1 7 7 ILE HG23 H 1 0.627 0.004 . 1 . 607 . . 7 ILE HG23 . 18331 1 49 . 1 1 7 7 ILE HD11 H 1 0.805 0.02 . 1 . 611 . . 7 ILE HD11 . 18331 1 50 . 1 1 7 7 ILE HD12 H 1 0.805 0.02 . 1 . 611 . . 7 ILE HD12 . 18331 1 51 . 1 1 7 7 ILE HD13 H 1 0.805 0.02 . 1 . 611 . . 7 ILE HD13 . 18331 1 52 . 1 1 7 7 ILE C C 13 177.433 0.1 . 1 . 422 . . 7 ILE C . 18331 1 53 . 1 1 7 7 ILE CA C 13 65.953 0.081 . 1 . 216 . . 7 ILE CA . 18331 1 54 . 1 1 7 7 ILE CB C 13 37.185 0.039 . 1 . 215 . . 7 ILE CB . 18331 1 55 . 1 1 7 7 ILE CG1 C 13 29.152 0.075 . 1 . 493 . . 7 ILE CG1 . 18331 1 56 . 1 1 7 7 ILE CG2 C 13 18.016 0.063 . 1 . 494 . . 7 ILE CG2 . 18331 1 57 . 1 1 7 7 ILE CD1 C 13 12.950 0.1 . 1 . 495 . . 7 ILE CD1 . 18331 1 58 . 1 1 7 7 ILE N N 15 121.714 0.016 . 1 . 66 . . 7 ILE N . 18331 1 59 . 1 1 8 8 GLU H H 1 8.543 0.003 . 1 . 119 . . 8 GLU H . 18331 1 60 . 1 1 8 8 GLU HA H 1 3.629 0.007 . 1 . 830 . . 8 GLU HA . 18331 1 61 . 1 1 8 8 GLU HB2 H 1 1.966 0.02 . 2 . 612 . . 8 GLU HB2 . 18331 1 62 . 1 1 8 8 GLU HB3 H 1 2.092 0.02 . 2 . 797 . . 8 GLU HB3 . 18331 1 63 . 1 1 8 8 GLU HG2 H 1 2.262 0.02 . 2 . 613 . . 8 GLU HG2 . 18331 1 64 . 1 1 8 8 GLU HG3 H 1 2.373 0.02 . 2 . 796 . . 8 GLU HG3 . 18331 1 65 . 1 1 8 8 GLU C C 13 179.698 0.1 . 1 . 584 . . 8 GLU C . 18331 1 66 . 1 1 8 8 GLU CA C 13 60.257 0.077 . 1 . 251 . . 8 GLU CA . 18331 1 67 . 1 1 8 8 GLU CB C 13 29.724 0.07 . 1 . 250 . . 8 GLU CB . 18331 1 68 . 1 1 8 8 GLU CG C 13 36.351 0.1 . 1 . 591 . . 8 GLU CG . 18331 1 69 . 1 1 8 8 GLU N N 15 118.544 0.043 . 1 . 120 . . 8 GLU N . 18331 1 70 . 1 1 9 9 GLU H H 1 7.815 0.009 . 1 . 88 . . 9 GLU H . 18331 1 71 . 1 1 9 9 GLU HA H 1 3.830 0.007 . 1 . 792 . . 9 GLU HA . 18331 1 72 . 1 1 9 9 GLU HB2 H 1 2.013 0.02 . 2 . 614 . . 9 GLU HB2 . 18331 1 73 . 1 1 9 9 GLU HB3 H 1 2.225 0.02 . 2 . 615 . . 9 GLU HB3 . 18331 1 74 . 1 1 9 9 GLU HG2 H 1 2.289 0.02 . 2 . 616 . . 9 GLU HG2 . 18331 1 75 . 1 1 9 9 GLU HG3 H 1 2.286 0.003 . 2 . 798 . . 9 GLU HG3 . 18331 1 76 . 1 1 9 9 GLU C C 13 179.449 0.1 . 1 . 583 . . 9 GLU C . 18331 1 77 . 1 1 9 9 GLU CA C 13 59.692 0.1 . 1 . 230 . . 9 GLU CA . 18331 1 78 . 1 1 9 9 GLU CB C 13 29.719 0.1 . 1 . 593 . . 9 GLU CB . 18331 1 79 . 1 1 9 9 GLU CG C 13 36.947 0.1 . 1 . 592 . . 9 GLU CG . 18331 1 80 . 1 1 9 9 GLU N N 15 117.261 0.085 . 1 . 89 . . 9 GLU N . 18331 1 81 . 1 1 10 10 ARG H H 1 8.278 0.017 . 1 . 176 . . 10 ARG H . 18331 1 82 . 1 1 10 10 ARG HA H 1 3.951 0.003 . 1 . 617 . . 10 ARG HA . 18331 1 83 . 1 1 10 10 ARG HB2 H 1 2.021 0.02 . 2 . 620 . . 10 ARG HB2 . 18331 1 84 . 1 1 10 10 ARG HB3 H 1 1.896 0.001 . 2 . 621 . . 10 ARG HB3 . 18331 1 85 . 1 1 10 10 ARG HG2 H 1 1.882 0.012 . 2 . 866 . . 10 ARG HG2 . 18331 1 86 . 1 1 10 10 ARG HG3 H 1 1.629 0.02 . 2 . 622 . . 10 ARG HG3 . 18331 1 87 . 1 1 10 10 ARG HD2 H 1 2.882 0.02 . 2 . 619 . . 10 ARG HD2 . 18331 1 88 . 1 1 10 10 ARG HD3 H 1 3.159 0.003 . 2 . 618 . . 10 ARG HD3 . 18331 1 89 . 1 1 10 10 ARG HE H 1 7.335 0.02 . 1 . 162 . . 10 ARG HE . 18331 1 90 . 1 1 10 10 ARG C C 13 179.056 0.1 . 1 . 423 . . 10 ARG C . 18331 1 91 . 1 1 10 10 ARG CA C 13 59.512 0.1 . 1 . 578 . . 10 ARG CA . 18331 1 92 . 1 1 10 10 ARG CB C 13 32.193 0.1 . 1 . 296 . . 10 ARG CB . 18331 1 93 . 1 1 10 10 ARG CG C 13 27.197 0.053 . 1 . 284 . . 10 ARG CG . 18331 1 94 . 1 1 10 10 ARG CD C 13 44.557 0.013 . 1 . 283 . . 10 ARG CD . 18331 1 95 . 1 1 10 10 ARG N N 15 119.345 0.1 . 1 . 177 . . 10 ARG N . 18331 1 96 . 1 1 10 10 ARG NE N 15 83.940 0.002 . 1 . 163 . . 10 ARG NE . 18331 1 97 . 1 1 11 11 VAL H H 1 8.912 0.002 . 1 . 47 . . 11 VAL H . 18331 1 98 . 1 1 11 11 VAL HA H 1 3.531 0.01 . 1 . 335 . . 11 VAL HA . 18331 1 99 . 1 1 11 11 VAL HB H 1 2.062 0.007 . 1 . 336 . . 11 VAL HB . 18331 1 100 . 1 1 11 11 VAL HG11 H 1 0.818 0.02 . 2 . 624 . . 11 VAL HG11 . 18331 1 101 . 1 1 11 11 VAL HG12 H 1 0.818 0.02 . 2 . 624 . . 11 VAL HG12 . 18331 1 102 . 1 1 11 11 VAL HG13 H 1 0.818 0.02 . 2 . 624 . . 11 VAL HG13 . 18331 1 103 . 1 1 11 11 VAL HG21 H 1 0.914 0.006 . 2 . 623 . . 11 VAL HG21 . 18331 1 104 . 1 1 11 11 VAL HG22 H 1 0.914 0.006 . 2 . 623 . . 11 VAL HG22 . 18331 1 105 . 1 1 11 11 VAL HG23 H 1 0.914 0.006 . 2 . 623 . . 11 VAL HG23 . 18331 1 106 . 1 1 11 11 VAL C C 13 177.532 0.1 . 1 . 424 . . 11 VAL C . 18331 1 107 . 1 1 11 11 VAL CA C 13 67.679 0.056 . 1 . 205 . . 11 VAL CA . 18331 1 108 . 1 1 11 11 VAL CB C 13 31.485 0.051 . 1 . 322 . . 11 VAL CB . 18331 1 109 . 1 1 11 11 VAL CG1 C 13 24.327 0.1 . 2 . 496 . . 11 VAL CG1 . 18331 1 110 . 1 1 11 11 VAL CG2 C 13 21.589 0.1 . 2 . 497 . . 11 VAL CG2 . 18331 1 111 . 1 1 11 11 VAL N N 15 119.053 0.006 . 1 . 48 . . 11 VAL N . 18331 1 112 . 1 1 12 12 LYS H H 1 8.056 0.014 . 1 . 101 . . 12 LYS H . 18331 1 113 . 1 1 12 12 LYS HA H 1 3.619 0.003 . 1 . 337 . . 12 LYS HA . 18331 1 114 . 1 1 12 12 LYS HB2 H 1 1.887 0.009 . 2 . 625 . . 12 LYS HB2 . 18331 1 115 . 1 1 12 12 LYS HB3 H 1 1.733 0.02 . 2 . 626 . . 12 LYS HB3 . 18331 1 116 . 1 1 12 12 LYS HG2 H 1 1.026 0.02 . 1 . 628 . . 12 LYS HG2 . 18331 1 117 . 1 1 12 12 LYS HG3 H 1 1.026 0.02 . 1 . 864 . . 12 LYS HG3 . 18331 1 118 . 1 1 12 12 LYS HD2 H 1 1.600 0.02 . 1 . 627 . . 12 LYS HD2 . 18331 1 119 . 1 1 12 12 LYS HD3 H 1 1.600 0.02 . 1 . 863 . . 12 LYS HD3 . 18331 1 120 . 1 1 12 12 LYS HE2 H 1 2.672 0.012 . 1 . 862 . . 12 LYS HE2 . 18331 1 121 . 1 1 12 12 LYS HE3 H 1 2.672 0.012 . 1 . 833 . . 12 LYS HE3 . 18331 1 122 . 1 1 12 12 LYS C C 13 177.901 0.1 . 1 . 425 . . 12 LYS C . 18331 1 123 . 1 1 12 12 LYS CA C 13 61.910 0.1 . 1 . 240 . . 12 LYS CA . 18331 1 124 . 1 1 12 12 LYS CB C 13 32.311 0.08 . 1 . 241 . . 12 LYS CB . 18331 1 125 . 1 1 12 12 LYS CG C 13 27.549 0.1 . 1 . 499 . . 12 LYS CG . 18331 1 126 . 1 1 12 12 LYS CD C 13 29.766 0.1 . 1 . 498 . . 12 LYS CD . 18331 1 127 . 1 1 12 12 LYS CE C 13 42.546 0.1 . 1 . 500 . . 12 LYS CE . 18331 1 128 . 1 1 12 12 LYS N N 15 117.251 0.076 . 1 . 102 . . 12 LYS N . 18331 1 129 . 1 1 13 13 LYS H H 1 7.764 0.009 . 1 . 108 . . 13 LYS H . 18331 1 130 . 1 1 13 13 LYS HA H 1 3.903 0.004 . 1 . 338 . . 13 LYS HA . 18331 1 131 . 1 1 13 13 LYS HB2 H 1 1.860 0.013 . 2 . 629 . . 13 LYS HB2 . 18331 1 132 . 1 1 13 13 LYS HB3 H 1 1.847 0.02 . 2 . 799 . . 13 LYS HB3 . 18331 1 133 . 1 1 13 13 LYS HG2 H 1 1.304 0.02 . 2 . 632 . . 13 LYS HG2 . 18331 1 134 . 1 1 13 13 LYS HG3 H 1 1.442 0.003 . 2 . 631 . . 13 LYS HG3 . 18331 1 135 . 1 1 13 13 LYS HD2 H 1 1.571 0.02 . 1 . 630 . . 13 LYS HD2 . 18331 1 136 . 1 1 13 13 LYS HD3 H 1 1.571 0.02 . 1 . 841 . . 13 LYS HD3 . 18331 1 137 . 1 1 13 13 LYS HE2 H 1 2.872 0.02 . 1 . 840 . . 13 LYS HE2 . 18331 1 138 . 1 1 13 13 LYS HE3 H 1 2.872 0.02 . 1 . 633 . . 13 LYS HE3 . 18331 1 139 . 1 1 13 13 LYS C C 13 178.503 0.1 . 1 . 426 . . 13 LYS C . 18331 1 140 . 1 1 13 13 LYS CA C 13 59.720 0.1 . 1 . 244 . . 13 LYS CA . 18331 1 141 . 1 1 13 13 LYS CB C 13 32.514 0.1 . 1 . 502 . . 13 LYS CB . 18331 1 142 . 1 1 13 13 LYS CG C 13 24.870 0.013 . 1 . 504 . . 13 LYS CG . 18331 1 143 . 1 1 13 13 LYS CD C 13 29.132 0.1 . 1 . 503 . . 13 LYS CD . 18331 1 144 . 1 1 13 13 LYS CE C 13 42.027 0.1 . 1 . 501 . . 13 LYS CE . 18331 1 145 . 1 1 13 13 LYS N N 15 118.546 0.002 . 1 . 109 . . 13 LYS N . 18331 1 146 . 1 1 14 14 ILE H H 1 7.589 0.005 . 1 . 53 . . 14 ILE H . 18331 1 147 . 1 1 14 14 ILE HA H 1 3.783 0.015 . 1 . 339 . . 14 ILE HA . 18331 1 148 . 1 1 14 14 ILE HB H 1 1.993 0.009 . 1 . 340 . . 14 ILE HB . 18331 1 149 . 1 1 14 14 ILE HG12 H 1 1.382 0.014 . 2 . 800 . . 14 ILE HG12 . 18331 1 150 . 1 1 14 14 ILE HG13 H 1 1.459 0.003 . 2 . 634 . . 14 ILE HG13 . 18331 1 151 . 1 1 14 14 ILE HG21 H 1 0.752 0.012 . 1 . 635 . . 14 ILE HG21 . 18331 1 152 . 1 1 14 14 ILE HG22 H 1 0.752 0.012 . 1 . 635 . . 14 ILE HG22 . 18331 1 153 . 1 1 14 14 ILE HG23 H 1 0.752 0.012 . 1 . 635 . . 14 ILE HG23 . 18331 1 154 . 1 1 14 14 ILE HD11 H 1 0.519 0.004 . 1 . 803 . . 14 ILE HD11 . 18331 1 155 . 1 1 14 14 ILE HD12 H 1 0.519 0.004 . 1 . 803 . . 14 ILE HD12 . 18331 1 156 . 1 1 14 14 ILE HD13 H 1 0.519 0.004 . 1 . 803 . . 14 ILE HD13 . 18331 1 157 . 1 1 14 14 ILE C C 13 178.188 0.1 . 1 . 427 . . 14 ILE C . 18331 1 158 . 1 1 14 14 ILE CA C 13 63.939 0.049 . 1 . 206 . . 14 ILE CA . 18331 1 159 . 1 1 14 14 ILE CB C 13 37.330 0.053 . 1 . 323 . . 14 ILE CB . 18331 1 160 . 1 1 14 14 ILE CG1 C 13 29.212 0.065 . 1 . 506 . . 14 ILE CG1 . 18331 1 161 . 1 1 14 14 ILE CG2 C 13 18.018 0.019 . 1 . 507 . . 14 ILE CG2 . 18331 1 162 . 1 1 14 14 ILE CD1 C 13 12.551 0.045 . 1 . 508 . . 14 ILE CD1 . 18331 1 163 . 1 1 14 14 ILE N N 15 119.671 0.1 . 1 . 54 . . 14 ILE N . 18331 1 164 . 1 1 15 15 VAL H H 1 8.445 0.003 . 1 . 63 . . 15 VAL H . 18331 1 165 . 1 1 15 15 VAL HA H 1 3.246 0.003 . 1 . 342 . . 15 VAL HA . 18331 1 166 . 1 1 15 15 VAL HB H 1 2.150 0.005 . 1 . 341 . . 15 VAL HB . 18331 1 167 . 1 1 15 15 VAL HG11 H 1 0.794 0.005 . 2 . 636 . . 15 VAL HG11 . 18331 1 168 . 1 1 15 15 VAL HG12 H 1 0.794 0.005 . 2 . 636 . . 15 VAL HG12 . 18331 1 169 . 1 1 15 15 VAL HG13 H 1 0.794 0.005 . 2 . 636 . . 15 VAL HG13 . 18331 1 170 . 1 1 15 15 VAL HG21 H 1 1.006 0.009 . 2 . 637 . . 15 VAL HG21 . 18331 1 171 . 1 1 15 15 VAL HG22 H 1 1.006 0.009 . 2 . 637 . . 15 VAL HG22 . 18331 1 172 . 1 1 15 15 VAL HG23 H 1 1.006 0.009 . 2 . 637 . . 15 VAL HG23 . 18331 1 173 . 1 1 15 15 VAL C C 13 176.871 0.1 . 1 . 428 . . 15 VAL C . 18331 1 174 . 1 1 15 15 VAL CA C 13 67.087 0.096 . 1 . 509 . . 15 VAL CA . 18331 1 175 . 1 1 15 15 VAL CB C 13 31.474 0.084 . 1 . 214 . . 15 VAL CB . 18331 1 176 . 1 1 15 15 VAL CG1 C 13 22.917 0.085 . 2 . 511 . . 15 VAL CG1 . 18331 1 177 . 1 1 15 15 VAL CG2 C 13 23.230 0.1 . 2 . 510 . . 15 VAL CG2 . 18331 1 178 . 1 1 15 15 VAL N N 15 119.492 0.012 . 1 . 64 . . 15 VAL N . 18331 1 179 . 1 1 16 16 ALA H H 1 8.138 0.005 . 1 . 1 . . 16 ALA H . 18331 1 180 . 1 1 16 16 ALA HA H 1 3.804 0.002 . 1 . 343 . . 16 ALA HA . 18331 1 181 . 1 1 16 16 ALA HB1 H 1 1.427 0.006 . 1 . 638 . . 16 ALA HB1 . 18331 1 182 . 1 1 16 16 ALA HB2 H 1 1.427 0.006 . 1 . 638 . . 16 ALA HB2 . 18331 1 183 . 1 1 16 16 ALA HB3 H 1 1.427 0.006 . 1 . 638 . . 16 ALA HB3 . 18331 1 184 . 1 1 16 16 ALA C C 13 179.956 0.1 . 1 . 429 . . 16 ALA C . 18331 1 185 . 1 1 16 16 ALA CA C 13 55.594 0.062 . 1 . 186 . . 16 ALA CA . 18331 1 186 . 1 1 16 16 ALA CB C 13 18.021 0.068 . 1 . 305 . . 16 ALA CB . 18331 1 187 . 1 1 16 16 ALA N N 15 120.194 0.007 . 1 . 2 . . 16 ALA N . 18331 1 188 . 1 1 17 17 GLU H H 1 8.022 0.006 . 1 . 153 . . 17 GLU H . 18331 1 189 . 1 1 17 17 GLU HA H 1 3.942 0.002 . 1 . 344 . . 17 GLU HA . 18331 1 190 . 1 1 17 17 GLU HB2 H 1 1.955 0.001 . 2 . 639 . . 17 GLU HB2 . 18331 1 191 . 1 1 17 17 GLU HB3 H 1 2.095 0.001 . 2 . 640 . . 17 GLU HB3 . 18331 1 192 . 1 1 17 17 GLU HG2 H 1 2.388 0.02 . 2 . 642 . . 17 GLU HG2 . 18331 1 193 . 1 1 17 17 GLU HG3 H 1 2.211 0.02 . 2 . 641 . . 17 GLU HG3 . 18331 1 194 . 1 1 17 17 GLU C C 13 179.707 0.1 . 1 . 430 . . 17 GLU C . 18331 1 195 . 1 1 17 17 GLU CA C 13 58.819 0.049 . 1 . 278 . . 17 GLU CA . 18331 1 196 . 1 1 17 17 GLU CB C 13 29.659 0.081 . 1 . 513 . . 17 GLU CB . 18331 1 197 . 1 1 17 17 GLU CG C 13 36.184 0.1 . 1 . 512 . . 17 GLU CG . 18331 1 198 . 1 1 17 17 GLU N N 15 115.986 0.026 . 1 . 154 . . 17 GLU N . 18331 1 199 . 1 1 18 18 GLN H H 1 8.522 0.006 . 1 . 168 . . 18 GLN H . 18331 1 200 . 1 1 18 18 GLN HA H 1 3.826 0.005 . 1 . 345 . . 18 GLN HA . 18331 1 201 . 1 1 18 18 GLN HB2 H 1 2.087 0.003 . 2 . 644 . . 18 GLN HB2 . 18331 1 202 . 1 1 18 18 GLN HB3 H 1 1.994 0.005 . 2 . 643 . . 18 GLN HB3 . 18331 1 203 . 1 1 18 18 GLN HG2 H 1 2.344 0.006 . 2 . 645 . . 18 GLN HG2 . 18331 1 204 . 1 1 18 18 GLN HG3 H 1 2.338 0.005 . 2 . 903 . . 18 GLN HG3 . 18331 1 205 . 1 1 18 18 GLN HE21 H 1 7.871 0.005 . 1 . 155 . . 18 GLN HE21 . 18331 1 206 . 1 1 18 18 GLN HE22 H 1 6.949 0.002 . 1 . 51 . . 18 GLN HE22 . 18331 1 207 . 1 1 18 18 GLN C C 13 177.488 0.1 . 1 . 431 . . 18 GLN C . 18331 1 208 . 1 1 18 18 GLN CA C 13 57.920 0.065 . 1 . 290 . . 18 GLN CA . 18331 1 209 . 1 1 18 18 GLN CB C 13 28.349 0.065 . 1 . 289 . . 18 GLN CB . 18331 1 210 . 1 1 18 18 GLN CG C 13 34.300 0.058 . 1 . 514 . . 18 GLN CG . 18331 1 211 . 1 1 18 18 GLN CD C 13 177.794 0.1 . 1 . 884 . . 18 GLN CD . 18331 1 212 . 1 1 18 18 GLN N N 15 117.289 0.031 . 1 . 169 . . 18 GLN N . 18331 1 213 . 1 1 18 18 GLN NE2 N 15 113.595 0.058 . 1 . 52 . . 18 GLN NE2 . 18331 1 214 . 1 1 19 19 LEU H H 1 8.022 0.003 . 1 . 180 . . 19 LEU H . 18331 1 215 . 1 1 19 19 LEU HA H 1 4.385 0.006 . 1 . 346 . . 19 LEU HA . 18331 1 216 . 1 1 19 19 LEU HB2 H 1 1.584 0.004 . 2 . 646 . . 19 LEU HB2 . 18331 1 217 . 1 1 19 19 LEU HB3 H 1 1.715 0.002 . 2 . 347 . . 19 LEU HB3 . 18331 1 218 . 1 1 19 19 LEU HG H 1 1.720 0.02 . 1 . 867 . . 19 LEU HG . 18331 1 219 . 1 1 19 19 LEU HD11 H 1 0.644 0.007 . 2 . 648 . . 19 LEU HD11 . 18331 1 220 . 1 1 19 19 LEU HD12 H 1 0.644 0.007 . 2 . 648 . . 19 LEU HD12 . 18331 1 221 . 1 1 19 19 LEU HD13 H 1 0.644 0.007 . 2 . 648 . . 19 LEU HD13 . 18331 1 222 . 1 1 19 19 LEU HD21 H 1 0.807 0.002 . 2 . 647 . . 19 LEU HD21 . 18331 1 223 . 1 1 19 19 LEU HD22 H 1 0.807 0.002 . 2 . 647 . . 19 LEU HD22 . 18331 1 224 . 1 1 19 19 LEU HD23 H 1 0.807 0.002 . 2 . 647 . . 19 LEU HD23 . 18331 1 225 . 1 1 19 19 LEU C C 13 177.270 0.1 . 1 . 432 . . 19 LEU C . 18331 1 226 . 1 1 19 19 LEU CA C 13 54.320 0.029 . 1 . 299 . . 19 LEU CA . 18331 1 227 . 1 1 19 19 LEU CB C 13 40.885 0.012 . 1 . 300 . . 19 LEU CB . 18331 1 228 . 1 1 19 19 LEU CG C 13 27.180 0.1 . 1 . 515 . . 19 LEU CG . 18331 1 229 . 1 1 19 19 LEU CD1 C 13 22.285 0.054 . 2 . 516 . . 19 LEU CD1 . 18331 1 230 . 1 1 19 19 LEU CD2 C 13 27.233 0.1 . 2 . 822 . . 19 LEU CD2 . 18331 1 231 . 1 1 19 19 LEU N N 15 112.941 0.031 . 1 . 181 . . 19 LEU N . 18331 1 232 . 1 1 20 20 GLY H H 1 7.711 0.002 . 1 . 37 . . 20 GLY H . 18331 1 233 . 1 1 20 20 GLY HA2 H 1 3.811 0.02 . 2 . 860 . . 20 GLY HA2 . 18331 1 234 . 1 1 20 20 GLY HA3 H 1 3.857 0.008 . 2 . 348 . . 20 GLY HA3 . 18331 1 235 . 1 1 20 20 GLY C C 13 175.006 0.1 . 1 . 433 . . 20 GLY C . 18331 1 236 . 1 1 20 20 GLY CA C 13 47.134 0.049 . 1 . 201 . . 20 GLY CA . 18331 1 237 . 1 1 20 20 GLY N N 15 109.735 0.052 . 1 . 38 . . 20 GLY N . 18331 1 238 . 1 1 21 21 VAL H H 1 7.560 0.008 . 1 . 23 . . 21 VAL H . 18331 1 239 . 1 1 21 21 VAL HA H 1 4.547 0.004 . 1 . 349 . . 21 VAL HA . 18331 1 240 . 1 1 21 21 VAL HB H 1 2.125 0.003 . 1 . 649 . . 21 VAL HB . 18331 1 241 . 1 1 21 21 VAL HG11 H 1 0.633 0.004 . 2 . 651 . . 21 VAL HG11 . 18331 1 242 . 1 1 21 21 VAL HG12 H 1 0.633 0.004 . 2 . 651 . . 21 VAL HG12 . 18331 1 243 . 1 1 21 21 VAL HG13 H 1 0.633 0.004 . 2 . 651 . . 21 VAL HG13 . 18331 1 244 . 1 1 21 21 VAL HG21 H 1 0.808 0.002 . 2 . 650 . . 21 VAL HG21 . 18331 1 245 . 1 1 21 21 VAL HG22 H 1 0.808 0.002 . 2 . 650 . . 21 VAL HG22 . 18331 1 246 . 1 1 21 21 VAL HG23 H 1 0.808 0.002 . 2 . 650 . . 21 VAL HG23 . 18331 1 247 . 1 1 21 21 VAL C C 13 174.747 0.1 . 1 . 434 . . 21 VAL C . 18331 1 248 . 1 1 21 21 VAL CA C 13 58.689 0.057 . 1 . 196 . . 21 VAL CA . 18331 1 249 . 1 1 21 21 VAL CB C 13 33.869 0.049 . 1 . 314 . . 21 VAL CB . 18331 1 250 . 1 1 21 21 VAL CG1 C 13 19.625 0.062 . 2 . 518 . . 21 VAL CG1 . 18331 1 251 . 1 1 21 21 VAL CG2 C 13 21.623 0.1 . 2 . 517 . . 21 VAL CG2 . 18331 1 252 . 1 1 21 21 VAL N N 15 112.664 0.065 . 1 . 24 . . 21 VAL N . 18331 1 253 . 1 1 22 22 LYS H H 1 8.332 0.006 . 1 . 114 . . 22 LYS H . 18331 1 254 . 1 1 22 22 LYS HA H 1 4.176 0.009 . 1 . 350 . . 22 LYS HA . 18331 1 255 . 1 1 22 22 LYS HB2 H 1 1.568 0.008 . 2 . 654 . . 22 LYS HB2 . 18331 1 256 . 1 1 22 22 LYS HB3 H 1 1.942 0.002 . 2 . 653 . . 22 LYS HB3 . 18331 1 257 . 1 1 22 22 LYS HG2 H 1 1.510 0.007 . 2 . 901 . . 22 LYS HG2 . 18331 1 258 . 1 1 22 22 LYS HG3 H 1 1.416 0.002 . 2 . 842 . . 22 LYS HG3 . 18331 1 259 . 1 1 22 22 LYS HD2 H 1 1.606 0.007 . 1 . 904 . . 22 LYS HD2 . 18331 1 260 . 1 1 22 22 LYS HD3 H 1 1.606 0.007 . 1 . 905 . . 22 LYS HD3 . 18331 1 261 . 1 1 22 22 LYS HE2 H 1 2.917 0.004 . 2 . 839 . . 22 LYS HE2 . 18331 1 262 . 1 1 22 22 LYS HE3 H 1 2.917 0.004 . 2 . 652 . . 22 LYS HE3 . 18331 1 263 . 1 1 22 22 LYS C C 13 178.828 0.1 . 1 . 435 . . 22 LYS C . 18331 1 264 . 1 1 22 22 LYS CA C 13 56.293 0.034 . 1 . 519 . . 22 LYS CA . 18331 1 265 . 1 1 22 22 LYS CB C 13 32.568 0.05 . 1 . 248 . . 22 LYS CB . 18331 1 266 . 1 1 22 22 LYS CG C 13 25.101 0.012 . 1 . 522 . . 22 LYS CG . 18331 1 267 . 1 1 22 22 LYS CD C 13 28.871 0.04 . 1 . 521 . . 22 LYS CD . 18331 1 268 . 1 1 22 22 LYS CE C 13 42.036 0.023 . 1 . 520 . . 22 LYS CE . 18331 1 269 . 1 1 22 22 LYS N N 15 120.609 0.025 . 1 . 115 . . 22 LYS N . 18331 1 270 . 1 1 23 23 GLU H H 1 8.959 0.005 . 1 . 92 . . 23 GLU H . 18331 1 271 . 1 1 23 23 GLU HA H 1 3.619 0.003 . 1 . 657 . . 23 GLU HA . 18331 1 272 . 1 1 23 23 GLU HB2 H 1 1.910 0.005 . 2 . 655 . . 23 GLU HB2 . 18331 1 273 . 1 1 23 23 GLU HB3 H 1 1.905 0.02 . 2 . 843 . . 23 GLU HB3 . 18331 1 274 . 1 1 23 23 GLU HG2 H 1 2.141 0.004 . 2 . 844 . . 23 GLU HG2 . 18331 1 275 . 1 1 23 23 GLU HG3 H 1 2.141 0.003 . 2 . 656 . . 23 GLU HG3 . 18331 1 276 . 1 1 23 23 GLU C C 13 179.113 0.1 . 1 . 436 . . 23 GLU C . 18331 1 277 . 1 1 23 23 GLU CA C 13 60.911 0.054 . 1 . 234 . . 23 GLU CA . 18331 1 278 . 1 1 23 23 GLU CB C 13 29.378 0.036 . 1 . 233 . . 23 GLU CB . 18331 1 279 . 1 1 23 23 GLU CG C 13 36.784 0.015 . 1 . 523 . . 23 GLU CG . 18331 1 280 . 1 1 23 23 GLU N N 15 123.659 0.031 . 1 . 93 . . 23 GLU N . 18331 1 281 . 1 1 24 24 GLU H H 1 9.223 0.008 . 1 . 16 . . 24 GLU H . 18331 1 282 . 1 1 24 24 GLU HA H 1 4.040 0.001 . 1 . 658 . . 24 GLU HA . 18331 1 283 . 1 1 24 24 GLU HB2 H 1 1.937 0.005 . 2 . 660 . . 24 GLU HB2 . 18331 1 284 . 1 1 24 24 GLU HB3 H 1 1.944 0.02 . 2 . 845 . . 24 GLU HB3 . 18331 1 285 . 1 1 24 24 GLU HG2 H 1 2.177 0.001 . 1 . 659 . . 24 GLU HG2 . 18331 1 286 . 1 1 24 24 GLU HG3 H 1 2.177 0.001 . 1 . 846 . . 24 GLU HG3 . 18331 1 287 . 1 1 24 24 GLU C C 13 177.270 0.1 . 1 . 437 . . 24 GLU C . 18331 1 288 . 1 1 24 24 GLU CA C 13 58.566 0.036 . 1 . 193 . . 24 GLU CA . 18331 1 289 . 1 1 24 24 GLU CB C 13 28.555 0.051 . 1 . 311 . . 24 GLU CB . 18331 1 290 . 1 1 24 24 GLU CG C 13 36.185 0.018 . 1 . 524 . . 24 GLU CG . 18331 1 291 . 1 1 24 24 GLU N N 15 116.021 0.017 . 1 . 17 . . 24 GLU N . 18331 1 292 . 1 1 25 25 GLU H H 1 7.740 0.003 . 1 . 82 . . 25 GLU H . 18331 1 293 . 1 1 25 25 GLU HA H 1 4.142 0.005 . 1 . 351 . . 25 GLU HA . 18331 1 294 . 1 1 25 25 GLU HB2 H 1 2.075 0.004 . 2 . 859 . . 25 GLU HB2 . 18331 1 295 . 1 1 25 25 GLU HB3 H 1 2.074 0.004 . 2 . 352 . . 25 GLU HB3 . 18331 1 296 . 1 1 25 25 GLU HG2 H 1 2.167 0.007 . 1 . 801 . . 25 GLU HG2 . 18331 1 297 . 1 1 25 25 GLU HG3 H 1 2.167 0.007 . 1 . 661 . . 25 GLU HG3 . 18331 1 298 . 1 1 25 25 GLU C C 13 176.051 0.1 . 1 . 438 . . 25 GLU C . 18331 1 299 . 1 1 25 25 GLU CA C 13 56.428 0.054 . 1 . 226 . . 25 GLU CA . 18331 1 300 . 1 1 25 25 GLU CB C 13 29.735 0.079 . 1 . 227 . . 25 GLU CB . 18331 1 301 . 1 1 25 25 GLU CG C 13 37.374 0.01 . 1 . 525 . . 25 GLU CG . 18331 1 302 . 1 1 25 25 GLU N N 15 117.104 0.039 . 1 . 83 . . 25 GLU N . 18331 1 303 . 1 1 26 26 VAL H H 1 7.488 0.003 . 1 . 106 . . 26 VAL H . 18331 1 304 . 1 1 26 26 VAL HA H 1 3.673 0.005 . 1 . 353 . . 26 VAL HA . 18331 1 305 . 1 1 26 26 VAL HB H 1 2.280 0.013 . 1 . 354 . . 26 VAL HB . 18331 1 306 . 1 1 26 26 VAL HG11 H 1 0.812 0.002 . 2 . 663 . . 26 VAL HG11 . 18331 1 307 . 1 1 26 26 VAL HG12 H 1 0.812 0.002 . 2 . 663 . . 26 VAL HG12 . 18331 1 308 . 1 1 26 26 VAL HG13 H 1 0.812 0.002 . 2 . 663 . . 26 VAL HG13 . 18331 1 309 . 1 1 26 26 VAL HG21 H 1 0.903 0.006 . 2 . 662 . . 26 VAL HG21 . 18331 1 310 . 1 1 26 26 VAL HG22 H 1 0.903 0.006 . 2 . 662 . . 26 VAL HG22 . 18331 1 311 . 1 1 26 26 VAL HG23 H 1 0.903 0.006 . 2 . 662 . . 26 VAL HG23 . 18331 1 312 . 1 1 26 26 VAL C C 13 174.413 0.1 . 1 . 439 . . 26 VAL C . 18331 1 313 . 1 1 26 26 VAL CA C 13 62.980 0.085 . 1 . 243 . . 26 VAL CA . 18331 1 314 . 1 1 26 26 VAL CB C 13 30.321 0.042 . 1 . 328 . . 26 VAL CB . 18331 1 315 . 1 1 26 26 VAL CG1 C 13 21.866 0.1 . 2 . 527 . . 26 VAL CG1 . 18331 1 316 . 1 1 26 26 VAL CG2 C 13 23.822 0.1 . 2 . 526 . . 26 VAL CG2 . 18331 1 317 . 1 1 26 26 VAL N N 15 121.482 0.04 . 1 . 107 . . 26 VAL N . 18331 1 318 . 1 1 27 27 THR H H 1 7.126 0.006 . 1 . 55 . . 27 THR H . 18331 1 319 . 1 1 27 27 THR HA H 1 4.497 0.003 . 1 . 355 . . 27 THR HA . 18331 1 320 . 1 1 27 27 THR HB H 1 4.366 0.002 . 1 . 665 . . 27 THR HB . 18331 1 321 . 1 1 27 27 THR HG21 H 1 1.091 0.002 . 1 . 664 . . 27 THR HG21 . 18331 1 322 . 1 1 27 27 THR HG22 H 1 1.091 0.002 . 1 . 664 . . 27 THR HG22 . 18331 1 323 . 1 1 27 27 THR HG23 H 1 1.091 0.002 . 1 . 664 . . 27 THR HG23 . 18331 1 324 . 1 1 27 27 THR C C 13 175.298 0.1 . 1 . 440 . . 27 THR C . 18331 1 325 . 1 1 27 27 THR CA C 13 59.728 0.079 . 1 . 208 . . 27 THR CA . 18331 1 326 . 1 1 27 27 THR CB C 13 70.434 0.064 . 1 . 207 . . 27 THR CB . 18331 1 327 . 1 1 27 27 THR CG2 C 13 21.775 0.009 . 1 . 528 . . 27 THR CG2 . 18331 1 328 . 1 1 27 27 THR N N 15 116.230 0.041 . 1 . 56 . . 27 THR N . 18331 1 329 . 1 1 28 28 ASN H H 1 8.560 0.002 . 1 . 67 . . 28 ASN H . 18331 1 330 . 1 1 28 28 ASN HA H 1 3.858 0.02 . 1 . 882 . . 28 ASN HA . 18331 1 331 . 1 1 28 28 ASN HB2 H 1 2.901 0.02 . 2 . 875 . . 28 ASN HB2 . 18331 1 332 . 1 1 28 28 ASN HB3 H 1 2.600 0.02 . 2 . 874 . . 28 ASN HB3 . 18331 1 333 . 1 1 28 28 ASN HD21 H 1 7.075 0.005 . 1 . 75 . . 28 ASN HD21 . 18331 1 334 . 1 1 28 28 ASN HD22 H 1 7.634 0.001 . 1 . 118 . . 28 ASN HD22 . 18331 1 335 . 1 1 28 28 ASN C C 13 175.156 0.1 . 1 . 582 . . 28 ASN C . 18331 1 336 . 1 1 28 28 ASN CA C 13 57.604 0.037 . 1 . 217 . . 28 ASN CA . 18331 1 337 . 1 1 28 28 ASN CB C 13 36.413 0.026 . 1 . 218 . . 28 ASN CB . 18331 1 338 . 1 1 28 28 ASN CG C 13 176.632 0.014 . 1 . 886 . . 28 ASN CG . 18331 1 339 . 1 1 28 28 ASN N N 15 118.803 0.044 . 1 . 68 . . 28 ASN N . 18331 1 340 . 1 1 28 28 ASN ND2 N 15 111.436 0.011 . 1 . 76 . . 28 ASN ND2 . 18331 1 341 . 1 1 29 29 SER H H 1 7.672 0.002 . 1 . 828 . . 29 SER H . 18331 1 342 . 1 1 29 29 SER HA H 1 4.292 0.004 . 1 . 667 . . 29 SER HA . 18331 1 343 . 1 1 29 29 SER HB2 H 1 3.909 0.005 . 2 . 668 . . 29 SER HB2 . 18331 1 344 . 1 1 29 29 SER HB3 H 1 3.693 0.005 . 2 . 666 . . 29 SER HB3 . 18331 1 345 . 1 1 29 29 SER C C 13 174.015 0.1 . 1 . 441 . . 29 SER C . 18331 1 346 . 1 1 29 29 SER CA C 13 57.985 0.067 . 1 . 330 . . 29 SER CA . 18331 1 347 . 1 1 29 29 SER CB C 13 63.725 0.076 . 1 . 189 . . 29 SER CB . 18331 1 348 . 1 1 29 29 SER N N 15 107.953 0.003 . 1 . 3 . . 29 SER N . 18331 1 349 . 1 1 30 30 ALA H H 1 7.177 0.001 . 1 . 110 . . 30 ALA H . 18331 1 350 . 1 1 30 30 ALA HA H 1 4.063 0.008 . 1 . 356 . . 30 ALA HA . 18331 1 351 . 1 1 30 30 ALA HB1 H 1 1.302 0.001 . 1 . 669 . . 30 ALA HB1 . 18331 1 352 . 1 1 30 30 ALA HB2 H 1 1.302 0.001 . 1 . 669 . . 30 ALA HB2 . 18331 1 353 . 1 1 30 30 ALA HB3 H 1 1.302 0.001 . 1 . 669 . . 30 ALA HB3 . 18331 1 354 . 1 1 30 30 ALA C C 13 176.551 0.1 . 1 . 442 . . 30 ALA C . 18331 1 355 . 1 1 30 30 ALA CA C 13 52.911 0.043 . 1 . 245 . . 30 ALA CA . 18331 1 356 . 1 1 30 30 ALA CB C 13 18.245 0.05 . 1 . 246 . . 30 ALA CB . 18331 1 357 . 1 1 30 30 ALA N N 15 124.653 0.027 . 1 . 111 . . 30 ALA N . 18331 1 358 . 1 1 31 31 SER H H 1 9.757 0.002 . 1 . 143 . . 31 SER H . 18331 1 359 . 1 1 31 31 SER HA H 1 4.705 0.008 . 1 . 357 . . 31 SER HA . 18331 1 360 . 1 1 31 31 SER HB2 H 1 3.761 0.008 . 2 . 358 . . 31 SER HB2 . 18331 1 361 . 1 1 31 31 SER HB3 H 1 3.904 0.02 . 2 . 802 . . 31 SER HB3 . 18331 1 362 . 1 1 31 31 SER C C 13 177.501 0.1 . 1 . 443 . . 31 SER C . 18331 1 363 . 1 1 31 31 SER CA C 13 55.842 0.024 . 1 . 272 . . 31 SER CA . 18331 1 364 . 1 1 31 31 SER CB C 13 63.664 0.046 . 1 . 271 . . 31 SER CB . 18331 1 365 . 1 1 31 31 SER N N 15 116.828 0.034 . 1 . 144 . . 31 SER N . 18331 1 366 . 1 1 32 32 PHE H H 1 7.557 0.003 . 1 . 127 . . 32 PHE H . 18331 1 367 . 1 1 32 32 PHE HA H 1 4.111 0.006 . 1 . 673 . . 32 PHE HA . 18331 1 368 . 1 1 32 32 PHE HB2 H 1 2.891 0.004 . 2 . 672 . . 32 PHE HB2 . 18331 1 369 . 1 1 32 32 PHE HB3 H 1 2.947 0.013 . 2 . 671 . . 32 PHE HB3 . 18331 1 370 . 1 1 32 32 PHE HD1 H 1 6.949 0.003 . 3 . 784 . . 32 PHE HD1 . 18331 1 371 . 1 1 32 32 PHE HD2 H 1 6.949 0.003 . 3 . 784 . . 32 PHE HD2 . 18331 1 372 . 1 1 32 32 PHE HE1 H 1 6.643 0.002 . 3 . 900 . . 32 PHE HE1 . 18331 1 373 . 1 1 32 32 PHE HE2 H 1 6.643 0.002 . 3 . 900 . . 32 PHE HE2 . 18331 1 374 . 1 1 32 32 PHE C C 13 176.231 0.1 . 1 . 444 . . 32 PHE C . 18331 1 375 . 1 1 32 32 PHE CA C 13 60.267 0.065 . 1 . 256 . . 32 PHE CA . 18331 1 376 . 1 1 32 32 PHE CB C 13 37.239 0.021 . 1 . 257 . . 32 PHE CB . 18331 1 377 . 1 1 32 32 PHE N N 15 126.427 0.035 . 1 . 128 . . 32 PHE N . 18331 1 378 . 1 1 33 33 VAL H H 1 8.688 0.005 . 1 . 166 . . 33 VAL H . 18331 1 379 . 1 1 33 33 VAL HA H 1 4.098 0.004 . 1 . 359 . . 33 VAL HA . 18331 1 380 . 1 1 33 33 VAL HB H 1 1.920 0.006 . 1 . 360 . . 33 VAL HB . 18331 1 381 . 1 1 33 33 VAL HG11 H 1 0.856 0.001 . 2 . 675 . . 33 VAL HG11 . 18331 1 382 . 1 1 33 33 VAL HG12 H 1 0.856 0.001 . 2 . 675 . . 33 VAL HG12 . 18331 1 383 . 1 1 33 33 VAL HG13 H 1 0.856 0.001 . 2 . 675 . . 33 VAL HG13 . 18331 1 384 . 1 1 33 33 VAL HG21 H 1 0.913 0.003 . 2 . 674 . . 33 VAL HG21 . 18331 1 385 . 1 1 33 33 VAL HG22 H 1 0.913 0.003 . 2 . 674 . . 33 VAL HG22 . 18331 1 386 . 1 1 33 33 VAL HG23 H 1 0.913 0.003 . 2 . 674 . . 33 VAL HG23 . 18331 1 387 . 1 1 33 33 VAL C C 13 178.756 0.1 . 1 . 445 . . 33 VAL C . 18331 1 388 . 1 1 33 33 VAL CA C 13 65.117 0.078 . 1 . 288 . . 33 VAL CA . 18331 1 389 . 1 1 33 33 VAL CB C 13 32.512 0.07 . 1 . 287 . . 33 VAL CB . 18331 1 390 . 1 1 33 33 VAL CG1 C 13 20.398 0.076 . 2 . 530 . . 33 VAL CG1 . 18331 1 391 . 1 1 33 33 VAL CG2 C 13 21.531 0.1 . 2 . 529 . . 33 VAL CG2 . 18331 1 392 . 1 1 33 33 VAL N N 15 116.444 0.025 . 1 . 167 . . 33 VAL N . 18331 1 393 . 1 1 34 34 GLU H H 1 8.137 0.003 . 1 . 178 . . 34 GLU H . 18331 1 394 . 1 1 34 34 GLU HA H 1 3.959 0.007 . 1 . 676 . . 34 GLU HA . 18331 1 395 . 1 1 34 34 GLU HB2 H 1 1.830 0.001 . 2 . 679 . . 34 GLU HB2 . 18331 1 396 . 1 1 34 34 GLU HB3 H 1 1.936 0.022 . 2 . 678 . . 34 GLU HB3 . 18331 1 397 . 1 1 34 34 GLU HG2 H 1 2.235 0.006 . 2 . 677 . . 34 GLU HG2 . 18331 1 398 . 1 1 34 34 GLU HG3 H 1 2.235 0.02 . 2 . 847 . . 34 GLU HG3 . 18331 1 399 . 1 1 34 34 GLU C C 13 177.535 0.1 . 1 . 446 . . 34 GLU C . 18331 1 400 . 1 1 34 34 GLU CA C 13 60.102 0.066 . 1 . 298 . . 34 GLU CA . 18331 1 401 . 1 1 34 34 GLU CB C 13 29.454 0.046 . 1 . 297 . . 34 GLU CB . 18331 1 402 . 1 1 34 34 GLU CG C 13 36.764 0.041 . 1 . 531 . . 34 GLU CG . 18331 1 403 . 1 1 34 34 GLU N N 15 116.354 0.07 . 1 . 179 . . 34 GLU N . 18331 1 404 . 1 1 35 35 ASP H H 1 7.818 0.001 . 1 . 35 . . 35 ASP H . 18331 1 405 . 1 1 35 35 ASP HA H 1 4.912 0.004 . 1 . 361 . . 35 ASP HA . 18331 1 406 . 1 1 35 35 ASP HB2 H 1 2.659 0.001 . 2 . 363 . . 35 ASP HB2 . 18331 1 407 . 1 1 35 35 ASP HB3 H 1 3.054 0.004 . 2 . 362 . . 35 ASP HB3 . 18331 1 408 . 1 1 35 35 ASP C C 13 177.607 0.1 . 1 . 447 . . 35 ASP C . 18331 1 409 . 1 1 35 35 ASP CA C 13 56.266 0.083 . 1 . 200 . . 35 ASP CA . 18331 1 410 . 1 1 35 35 ASP CB C 13 42.119 0.029 . 1 . 318 . . 35 ASP CB . 18331 1 411 . 1 1 35 35 ASP N N 15 113.628 0.052 . 1 . 36 . . 35 ASP N . 18331 1 412 . 1 1 36 36 LEU H H 1 7.157 0.002 . 1 . 174 . . 36 LEU H . 18331 1 413 . 1 1 36 36 LEU HA H 1 4.516 0.001 . 1 . 364 . . 36 LEU HA . 18331 1 414 . 1 1 36 36 LEU HB2 H 1 1.629 0.004 . 2 . 366 . . 36 LEU HB2 . 18331 1 415 . 1 1 36 36 LEU HB3 H 1 2.259 0.005 . 2 . 365 . . 36 LEU HB3 . 18331 1 416 . 1 1 36 36 LEU HG H 1 1.440 0.02 . 1 . 831 . . 36 LEU HG . 18331 1 417 . 1 1 36 36 LEU HD11 H 1 0.733 0.017 . 2 . 832 . . 36 LEU HD11 . 18331 1 418 . 1 1 36 36 LEU HD12 H 1 0.733 0.017 . 2 . 832 . . 36 LEU HD12 . 18331 1 419 . 1 1 36 36 LEU HD13 H 1 0.733 0.017 . 2 . 832 . . 36 LEU HD13 . 18331 1 420 . 1 1 36 36 LEU HD21 H 1 0.723 0.018 . 2 . 907 . . 36 LEU HD21 . 18331 1 421 . 1 1 36 36 LEU HD22 H 1 0.723 0.018 . 2 . 907 . . 36 LEU HD22 . 18331 1 422 . 1 1 36 36 LEU HD23 H 1 0.723 0.018 . 2 . 907 . . 36 LEU HD23 . 18331 1 423 . 1 1 36 36 LEU C C 13 176.980 0.1 . 1 . 581 . . 36 LEU C . 18331 1 424 . 1 1 36 36 LEU CA C 13 54.499 0.043 . 1 . 295 . . 36 LEU CA . 18331 1 425 . 1 1 36 36 LEU CB C 13 42.146 0.038 . 1 . 329 . . 36 LEU CB . 18331 1 426 . 1 1 36 36 LEU CG C 13 26.666 0.1 . 1 . 594 . . 36 LEU CG . 18331 1 427 . 1 1 36 36 LEU CD1 C 13 22.290 0.012 . 2 . 595 . . 36 LEU CD1 . 18331 1 428 . 1 1 36 36 LEU CD2 C 13 26.752 0.1 . 2 . 906 . . 36 LEU CD2 . 18331 1 429 . 1 1 36 36 LEU N N 15 115.419 0.04 . 1 . 175 . . 36 LEU N . 18331 1 430 . 1 1 37 37 GLY H H 1 7.236 0.001 . 1 . 139 . . 37 GLY H . 18331 1 431 . 1 1 37 37 GLY HA2 H 1 3.799 0.008 . 2 . 861 . . 37 GLY HA2 . 18331 1 432 . 1 1 37 37 GLY HA3 H 1 3.848 0.02 . 2 . 680 . . 37 GLY HA3 . 18331 1 433 . 1 1 37 37 GLY C C 13 174.398 0.1 . 1 . 448 . . 37 GLY C . 18331 1 434 . 1 1 37 37 GLY CA C 13 46.679 0.035 . 1 . 268 . . 37 GLY CA . 18331 1 435 . 1 1 37 37 GLY N N 15 106.550 0.159 . 1 . 140 . . 37 GLY N . 18331 1 436 . 1 1 38 38 ALA H H 1 8.495 0.001 . 1 . 45 . . 38 ALA H . 18331 1 437 . 1 1 38 38 ALA HA H 1 4.417 0.004 . 1 . 367 . . 38 ALA HA . 18331 1 438 . 1 1 38 38 ALA HB1 H 1 1.116 0.004 . 1 . 368 . . 38 ALA HB1 . 18331 1 439 . 1 1 38 38 ALA HB2 H 1 1.116 0.004 . 1 . 368 . . 38 ALA HB2 . 18331 1 440 . 1 1 38 38 ALA HB3 H 1 1.116 0.004 . 1 . 368 . . 38 ALA HB3 . 18331 1 441 . 1 1 38 38 ALA C C 13 177.389 0.1 . 1 . 449 . . 38 ALA C . 18331 1 442 . 1 1 38 38 ALA CA C 13 52.519 0.072 . 1 . 204 . . 38 ALA CA . 18331 1 443 . 1 1 38 38 ALA CB C 13 20.072 0.052 . 1 . 321 . . 38 ALA CB . 18331 1 444 . 1 1 38 38 ALA N N 15 122.935 0.065 . 1 . 46 . . 38 ALA N . 18331 1 445 . 1 1 39 39 ASP H H 1 9.112 0.004 . 1 . 133 . . 39 ASP H . 18331 1 446 . 1 1 39 39 ASP HA H 1 4.861 0.007 . 1 . 369 . . 39 ASP HA . 18331 1 447 . 1 1 39 39 ASP HB2 H 1 2.707 0.004 . 2 . 371 . . 39 ASP HB2 . 18331 1 448 . 1 1 39 39 ASP HB3 H 1 3.127 0.009 . 2 . 370 . . 39 ASP HB3 . 18331 1 449 . 1 1 39 39 ASP C C 13 177.287 0.1 . 1 . 450 . . 39 ASP C . 18331 1 450 . 1 1 39 39 ASP CA C 13 51.775 0.098 . 1 . 262 . . 39 ASP CA . 18331 1 451 . 1 1 39 39 ASP CB C 13 41.854 0.051 . 1 . 263 . . 39 ASP CB . 18331 1 452 . 1 1 39 39 ASP N N 15 121.972 0.078 . 1 . 134 . . 39 ASP N . 18331 1 453 . 1 1 40 40 SER H H 1 8.546 0.005 . 1 . 131 . . 40 SER H . 18331 1 454 . 1 1 40 40 SER HA H 1 4.228 0.005 . 1 . 372 . . 40 SER HA . 18331 1 455 . 1 1 40 40 SER HB2 H 1 4.106 0.003 . 2 . 681 . . 40 SER HB2 . 18331 1 456 . 1 1 40 40 SER HB3 H 1 4.047 0.001 . 2 . 682 . . 40 SER HB3 . 18331 1 457 . 1 1 40 40 SER C C 13 175.883 0.1 . 1 . 451 . . 40 SER C . 18331 1 458 . 1 1 40 40 SER CA C 13 60.302 0.062 . 1 . 260 . . 40 SER CA . 18331 1 459 . 1 1 40 40 SER CB C 13 65.793 0.032 . 1 . 261 . . 40 SER CB . 18331 1 460 . 1 1 40 40 SER N N 15 112.556 0.027 . 1 . 132 . . 40 SER N . 18331 1 461 . 1 1 41 41 LEU H H 1 7.944 0.004 . 1 . 73 . . 41 LEU H . 18331 1 462 . 1 1 41 41 LEU HA H 1 4.179 0.005 . 1 . 373 . . 41 LEU HA . 18331 1 463 . 1 1 41 41 LEU HB2 H 1 1.649 0.011 . 2 . 374 . . 41 LEU HB2 . 18331 1 464 . 1 1 41 41 LEU HB3 H 1 1.639 0.001 . 2 . 821 . . 41 LEU HB3 . 18331 1 465 . 1 1 41 41 LEU HG H 1 1.529 0.002 . 1 . 683 . . 41 LEU HG . 18331 1 466 . 1 1 41 41 LEU HD11 H 1 0.831 0.015 . 2 . 908 . . 41 LEU HD11 . 18331 1 467 . 1 1 41 41 LEU HD12 H 1 0.831 0.015 . 2 . 908 . . 41 LEU HD12 . 18331 1 468 . 1 1 41 41 LEU HD13 H 1 0.831 0.015 . 2 . 908 . . 41 LEU HD13 . 18331 1 469 . 1 1 41 41 LEU HD21 H 1 0.830 0.01 . 2 . 911 . . 41 LEU HD21 . 18331 1 470 . 1 1 41 41 LEU HD22 H 1 0.830 0.01 . 2 . 911 . . 41 LEU HD22 . 18331 1 471 . 1 1 41 41 LEU HD23 H 1 0.830 0.01 . 2 . 911 . . 41 LEU HD23 . 18331 1 472 . 1 1 41 41 LEU C C 13 178.829 0.1 . 1 . 452 . . 41 LEU C . 18331 1 473 . 1 1 41 41 LEU CA C 13 57.555 0.04 . 1 . 220 . . 41 LEU CA . 18331 1 474 . 1 1 41 41 LEU CB C 13 41.035 0.02 . 1 . 221 . . 41 LEU CB . 18331 1 475 . 1 1 41 41 LEU CG C 13 27.200 0.033 . 1 . 533 . . 41 LEU CG . 18331 1 476 . 1 1 41 41 LEU CD1 C 13 24.137 0.006 . 1 . 909 . . 41 LEU CD1 . 18331 1 477 . 1 1 41 41 LEU CD2 C 13 24.137 0.006 . 1 . 910 . . 41 LEU CD2 . 18331 1 478 . 1 1 41 41 LEU N N 15 124.336 0.042 . 1 . 74 . . 41 LEU N . 18331 1 479 . 1 1 42 42 ASP H H 1 8.453 0.009 . 1 . 129 . . 42 ASP H . 18331 1 480 . 1 1 42 42 ASP HA H 1 4.264 0.015 . 1 . 375 . . 42 ASP HA . 18331 1 481 . 1 1 42 42 ASP HB2 H 1 2.317 0.005 . 2 . 685 . . 42 ASP HB2 . 18331 1 482 . 1 1 42 42 ASP HB3 H 1 2.961 0.013 . 2 . 684 . . 42 ASP HB3 . 18331 1 483 . 1 1 42 42 ASP C C 13 179.478 0.1 . 1 . 453 . . 42 ASP C . 18331 1 484 . 1 1 42 42 ASP CA C 13 57.219 0.068 . 1 . 258 . . 42 ASP CA . 18331 1 485 . 1 1 42 42 ASP CB C 13 41.285 0.045 . 1 . 259 . . 42 ASP CB . 18331 1 486 . 1 1 42 42 ASP N N 15 119.910 0.056 . 1 . 130 . . 42 ASP N . 18331 1 487 . 1 1 43 43 THR H H 1 8.054 0.003 . 1 . 116 . . 43 THR H . 18331 1 488 . 1 1 43 43 THR HA H 1 3.590 0.003 . 1 . 376 . . 43 THR HA . 18331 1 489 . 1 1 43 43 THR HB H 1 4.175 0.008 . 1 . 687 . . 43 THR HB . 18331 1 490 . 1 1 43 43 THR HG21 H 1 1.073 0.001 . 1 . 686 . . 43 THR HG21 . 18331 1 491 . 1 1 43 43 THR HG22 H 1 1.073 0.001 . 1 . 686 . . 43 THR HG22 . 18331 1 492 . 1 1 43 43 THR HG23 H 1 1.073 0.001 . 1 . 686 . . 43 THR HG23 . 18331 1 493 . 1 1 43 43 THR C C 13 175.835 0.1 . 1 . 454 . . 43 THR C . 18331 1 494 . 1 1 43 43 THR CA C 13 66.861 0.062 . 1 . 249 . . 43 THR CA . 18331 1 495 . 1 1 43 43 THR CB C 13 67.832 0.023 . 1 . 331 . . 43 THR CB . 18331 1 496 . 1 1 43 43 THR CG2 C 13 22.182 0.026 . 1 . 534 . . 43 THR CG2 . 18331 1 497 . 1 1 43 43 THR N N 15 111.910 0.021 . 1 . 117 . . 43 THR N . 18331 1 498 . 1 1 44 44 VAL H H 1 7.096 0.003 . 1 . 29 . . 44 VAL H . 18331 1 499 . 1 1 44 44 VAL HA H 1 3.603 0.005 . 1 . 377 . . 44 VAL HA . 18331 1 500 . 1 1 44 44 VAL HB H 1 2.168 0.007 . 1 . 378 . . 44 VAL HB . 18331 1 501 . 1 1 44 44 VAL HG11 H 1 0.900 0.003 . 2 . 689 . . 44 VAL HG11 . 18331 1 502 . 1 1 44 44 VAL HG12 H 1 0.900 0.003 . 2 . 689 . . 44 VAL HG12 . 18331 1 503 . 1 1 44 44 VAL HG13 H 1 0.900 0.003 . 2 . 689 . . 44 VAL HG13 . 18331 1 504 . 1 1 44 44 VAL HG21 H 1 1.030 0.003 . 2 . 688 . . 44 VAL HG21 . 18331 1 505 . 1 1 44 44 VAL HG22 H 1 1.030 0.003 . 2 . 688 . . 44 VAL HG22 . 18331 1 506 . 1 1 44 44 VAL HG23 H 1 1.030 0.003 . 2 . 688 . . 44 VAL HG23 . 18331 1 507 . 1 1 44 44 VAL C C 13 178.710 0.1 . 1 . 455 . . 44 VAL C . 18331 1 508 . 1 1 44 44 VAL CA C 13 66.430 0.09 . 1 . 198 . . 44 VAL CA . 18331 1 509 . 1 1 44 44 VAL CB C 13 31.794 0.065 . 1 . 316 . . 44 VAL CB . 18331 1 510 . 1 1 44 44 VAL CG1 C 13 20.908 0.1 . 2 . 536 . . 44 VAL CG1 . 18331 1 511 . 1 1 44 44 VAL CG2 C 13 22.584 0.052 . 2 . 535 . . 44 VAL CG2 . 18331 1 512 . 1 1 44 44 VAL N N 15 121.963 0.046 . 1 . 30 . . 44 VAL N . 18331 1 513 . 1 1 45 45 GLU H H 1 7.840 0.008 . 1 . 80 . . 45 GLU H . 18331 1 514 . 1 1 45 45 GLU HA H 1 3.929 0.001 . 1 . 379 . . 45 GLU HA . 18331 1 515 . 1 1 45 45 GLU HB2 H 1 2.197 0.016 . 2 . 691 . . 45 GLU HB2 . 18331 1 516 . 1 1 45 45 GLU HB3 H 1 2.018 0.001 . 2 . 690 . . 45 GLU HB3 . 18331 1 517 . 1 1 45 45 GLU HG2 H 1 2.440 0.004 . 2 . 692 . . 45 GLU HG2 . 18331 1 518 . 1 1 45 45 GLU HG3 H 1 2.444 0.02 . 2 . 848 . . 45 GLU HG3 . 18331 1 519 . 1 1 45 45 GLU C C 13 179.329 0.1 . 1 . 456 . . 45 GLU C . 18331 1 520 . 1 1 45 45 GLU CA C 13 59.341 0.059 . 1 . 225 . . 45 GLU CA . 18331 1 521 . 1 1 45 45 GLU CB C 13 28.614 0.054 . 1 . 224 . . 45 GLU CB . 18331 1 522 . 1 1 45 45 GLU CG C 13 36.049 0.01 . 1 . 537 . . 45 GLU CG . 18331 1 523 . 1 1 45 45 GLU N N 15 119.011 0.047 . 1 . 81 . . 45 GLU N . 18331 1 524 . 1 1 46 46 LEU H H 1 8.336 0.008 . 1 . 145 . . 46 LEU H . 18331 1 525 . 1 1 46 46 LEU HA H 1 3.779 0.004 . 1 . 695 . . 46 LEU HA . 18331 1 526 . 1 1 46 46 LEU HB2 H 1 1.589 0.004 . 2 . 697 . . 46 LEU HB2 . 18331 1 527 . 1 1 46 46 LEU HB3 H 1 1.352 0.003 . 2 . 694 . . 46 LEU HB3 . 18331 1 528 . 1 1 46 46 LEU HG H 1 1.197 0.001 . 1 . 693 . . 46 LEU HG . 18331 1 529 . 1 1 46 46 LEU HD11 H 1 0.086 0.01 . 2 . 698 . . 46 LEU HD11 . 18331 1 530 . 1 1 46 46 LEU HD12 H 1 0.086 0.01 . 2 . 698 . . 46 LEU HD12 . 18331 1 531 . 1 1 46 46 LEU HD13 H 1 0.086 0.01 . 2 . 698 . . 46 LEU HD13 . 18331 1 532 . 1 1 46 46 LEU HD21 H 1 0.425 0.005 . 2 . 696 . . 46 LEU HD21 . 18331 1 533 . 1 1 46 46 LEU HD22 H 1 0.425 0.005 . 2 . 696 . . 46 LEU HD22 . 18331 1 534 . 1 1 46 46 LEU HD23 H 1 0.425 0.005 . 2 . 696 . . 46 LEU HD23 . 18331 1 535 . 1 1 46 46 LEU C C 13 177.731 0.1 . 1 . 457 . . 46 LEU C . 18331 1 536 . 1 1 46 46 LEU CA C 13 58.366 0.063 . 1 . 273 . . 46 LEU CA . 18331 1 537 . 1 1 46 46 LEU CB C 13 41.792 0.032 . 1 . 274 . . 46 LEU CB . 18331 1 538 . 1 1 46 46 LEU CG C 13 27.223 0.006 . 1 . 538 . . 46 LEU CG . 18331 1 539 . 1 1 46 46 LEU CD1 C 13 24.874 0.1 . 2 . 902 . . 46 LEU CD1 . 18331 1 540 . 1 1 46 46 LEU CD2 C 13 24.640 0.025 . 2 . 539 . . 46 LEU CD2 . 18331 1 541 . 1 1 46 46 LEU N N 15 122.015 0.079 . 1 . 146 . . 46 LEU N . 18331 1 542 . 1 1 47 47 VAL H H 1 7.883 0.006 . 1 . 21 . . 47 VAL H . 18331 1 543 . 1 1 47 47 VAL HA H 1 3.284 0.002 . 1 . 381 . . 47 VAL HA . 18331 1 544 . 1 1 47 47 VAL HB H 1 2.096 0.003 . 1 . 699 . . 47 VAL HB . 18331 1 545 . 1 1 47 47 VAL HG11 H 1 0.778 0.002 . 2 . 701 . . 47 VAL HG11 . 18331 1 546 . 1 1 47 47 VAL HG12 H 1 0.778 0.002 . 2 . 701 . . 47 VAL HG12 . 18331 1 547 . 1 1 47 47 VAL HG13 H 1 0.778 0.002 . 2 . 701 . . 47 VAL HG13 . 18331 1 548 . 1 1 47 47 VAL HG21 H 1 0.892 0.002 . 2 . 700 . . 47 VAL HG21 . 18331 1 549 . 1 1 47 47 VAL HG22 H 1 0.892 0.002 . 2 . 700 . . 47 VAL HG22 . 18331 1 550 . 1 1 47 47 VAL HG23 H 1 0.892 0.002 . 2 . 700 . . 47 VAL HG23 . 18331 1 551 . 1 1 47 47 VAL C C 13 177.997 0.1 . 1 . 458 . . 47 VAL C . 18331 1 552 . 1 1 47 47 VAL CA C 13 67.988 0.077 . 1 . 195 . . 47 VAL CA . 18331 1 553 . 1 1 47 47 VAL CB C 13 31.161 0.036 . 1 . 313 . . 47 VAL CB . 18331 1 554 . 1 1 47 47 VAL CG1 C 13 21.478 0.1 . 2 . 541 . . 47 VAL CG1 . 18331 1 555 . 1 1 47 47 VAL CG2 C 13 23.299 0.08 . 2 . 540 . . 47 VAL CG2 . 18331 1 556 . 1 1 47 47 VAL N N 15 119.562 0.015 . 1 . 22 . . 47 VAL N . 18331 1 557 . 1 1 48 48 MET H H 1 7.747 0.013 . 1 . 164 . . 48 MET H . 18331 1 558 . 1 1 48 48 MET HA H 1 4.300 0.009 . 1 . 382 . . 48 MET HA . 18331 1 559 . 1 1 48 48 MET HB2 H 1 2.063 0.007 . 2 . 704 . . 48 MET HB2 . 18331 1 560 . 1 1 48 48 MET HB3 H 1 2.075 0.02 . 2 . 868 . . 48 MET HB3 . 18331 1 561 . 1 1 48 48 MET HG2 H 1 2.478 0.001 . 2 . 703 . . 48 MET HG2 . 18331 1 562 . 1 1 48 48 MET HG3 H 1 2.678 0.002 . 2 . 702 . . 48 MET HG3 . 18331 1 563 . 1 1 48 48 MET HE1 H 1 2.027 0.02 . 1 . 811 . . 48 MET HE1 . 18331 1 564 . 1 1 48 48 MET HE2 H 1 2.027 0.02 . 1 . 811 . . 48 MET HE2 . 18331 1 565 . 1 1 48 48 MET HE3 H 1 2.027 0.02 . 1 . 811 . . 48 MET HE3 . 18331 1 566 . 1 1 48 48 MET C C 13 178.768 0.1 . 1 . 459 . . 48 MET C . 18331 1 567 . 1 1 48 48 MET CA C 13 59.264 0.066 . 1 . 285 . . 48 MET CA . 18331 1 568 . 1 1 48 48 MET CB C 13 32.818 0.065 . 1 . 286 . . 48 MET CB . 18331 1 569 . 1 1 48 48 MET CG C 13 32.129 0.053 . 1 . 542 . . 48 MET CG . 18331 1 570 . 1 1 48 48 MET CE C 13 16.889 0.1 . 1 . 812 . . 48 MET CE . 18331 1 571 . 1 1 48 48 MET N N 15 117.605 0.03 . 1 . 165 . . 48 MET N . 18331 1 572 . 1 1 49 49 ALA H H 1 8.009 0.006 . 1 . 184 . . 49 ALA H . 18331 1 573 . 1 1 49 49 ALA HA H 1 4.174 0.002 . 1 . 383 . . 49 ALA HA . 18331 1 574 . 1 1 49 49 ALA HB1 H 1 1.426 0.002 . 1 . 384 . . 49 ALA HB1 . 18331 1 575 . 1 1 49 49 ALA HB2 H 1 1.426 0.002 . 1 . 384 . . 49 ALA HB2 . 18331 1 576 . 1 1 49 49 ALA HB3 H 1 1.426 0.002 . 1 . 384 . . 49 ALA HB3 . 18331 1 577 . 1 1 49 49 ALA C C 13 181.453 0.1 . 1 . 912 . . 49 ALA C . 18331 1 578 . 1 1 49 49 ALA CA C 13 54.929 0.082 . 1 . 303 . . 49 ALA CA . 18331 1 579 . 1 1 49 49 ALA CB C 13 18.266 0.051 . 1 . 304 . . 49 ALA CB . 18331 1 580 . 1 1 49 49 ALA N N 15 122.168 0.011 . 1 . 185 . . 49 ALA N . 18331 1 581 . 1 1 50 50 LEU H H 1 8.365 0.004 . 1 . 14 . . 50 LEU H . 18331 1 582 . 1 1 50 50 LEU HA H 1 4.128 0.007 . 1 . 385 . . 50 LEU HA . 18331 1 583 . 1 1 50 50 LEU HB2 H 1 2.216 0.004 . 2 . 709 . . 50 LEU HB2 . 18331 1 584 . 1 1 50 50 LEU HB3 H 1 1.234 0.003 . 2 . 707 . . 50 LEU HB3 . 18331 1 585 . 1 1 50 50 LEU HG H 1 1.967 0.003 . 1 . 708 . . 50 LEU HG . 18331 1 586 . 1 1 50 50 LEU HD11 H 1 0.631 0.002 . 2 . 705 . . 50 LEU HD11 . 18331 1 587 . 1 1 50 50 LEU HD12 H 1 0.631 0.002 . 2 . 705 . . 50 LEU HD12 . 18331 1 588 . 1 1 50 50 LEU HD13 H 1 0.631 0.002 . 2 . 705 . . 50 LEU HD13 . 18331 1 589 . 1 1 50 50 LEU HD21 H 1 0.934 0.002 . 2 . 706 . . 50 LEU HD21 . 18331 1 590 . 1 1 50 50 LEU HD22 H 1 0.934 0.002 . 2 . 706 . . 50 LEU HD22 . 18331 1 591 . 1 1 50 50 LEU HD23 H 1 0.934 0.002 . 2 . 706 . . 50 LEU HD23 . 18331 1 592 . 1 1 50 50 LEU C C 13 178.773 0.1 . 1 . 460 . . 50 LEU C . 18331 1 593 . 1 1 50 50 LEU CA C 13 58.234 0.073 . 1 . 192 . . 50 LEU CA . 18331 1 594 . 1 1 50 50 LEU CB C 13 42.092 0.02 . 1 . 310 . . 50 LEU CB . 18331 1 595 . 1 1 50 50 LEU CG C 13 26.264 0.1 . 1 . 545 . . 50 LEU CG . 18331 1 596 . 1 1 50 50 LEU CD1 C 13 25.300 0.1 . 2 . 543 . . 50 LEU CD1 . 18331 1 597 . 1 1 50 50 LEU CD2 C 13 23.998 0.1 . 2 . 544 . . 50 LEU CD2 . 18331 1 598 . 1 1 50 50 LEU N N 15 120.289 0.059 . 1 . 15 . . 50 LEU N . 18331 1 599 . 1 1 51 51 GLU H H 1 8.491 0.001 . 1 . 151 . . 51 GLU H . 18331 1 600 . 1 1 51 51 GLU HA H 1 4.002 0.006 . 1 . 386 . . 51 GLU HA . 18331 1 601 . 1 1 51 51 GLU HB2 H 1 2.378 0.02 . 2 . 871 . . 51 GLU HB2 . 18331 1 602 . 1 1 51 51 GLU HB3 H 1 1.994 0.009 . 2 . 856 . . 51 GLU HB3 . 18331 1 603 . 1 1 51 51 GLU HG2 H 1 2.364 0.02 . 1 . 893 . . 51 GLU HG2 . 18331 1 604 . 1 1 51 51 GLU HG3 H 1 2.364 0.02 . 1 . 892 . . 51 GLU HG3 . 18331 1 605 . 1 1 51 51 GLU CA C 13 59.832 0.1 . 1 . 277 . . 51 GLU CA . 18331 1 606 . 1 1 51 51 GLU CB C 13 29.830 0.036 . 1 . 276 . . 51 GLU CB . 18331 1 607 . 1 1 51 51 GLU N N 15 119.172 0.042 . 1 . 152 . . 51 GLU N . 18331 1 608 . 1 1 52 52 GLU HA H 1 4.002 0.001 . 1 . 710 . . 52 GLU HA . 18331 1 609 . 1 1 52 52 GLU HB2 H 1 2.017 0.014 . 2 . 711 . . 52 GLU HB2 . 18331 1 610 . 1 1 52 52 GLU HB3 H 1 2.003 0.02 . 2 . 858 . . 52 GLU HB3 . 18331 1 611 . 1 1 52 52 GLU HG2 H 1 2.183 0.006 . 2 . 713 . . 52 GLU HG2 . 18331 1 612 . 1 1 52 52 GLU HG3 H 1 2.290 0.001 . 2 . 712 . . 52 GLU HG3 . 18331 1 613 . 1 1 52 52 GLU C C 13 178.963 0.1 . 1 . 589 . . 52 GLU C . 18331 1 614 . 1 1 52 52 GLU CA C 13 58.778 0.04 . 1 . 588 . . 52 GLU CA . 18331 1 615 . 1 1 52 52 GLU CB C 13 29.759 0.03 . 1 . 586 . . 52 GLU CB . 18331 1 616 . 1 1 52 52 GLU CG C 13 35.743 0.014 . 1 . 596 . . 52 GLU CG . 18331 1 617 . 1 1 53 53 GLU H H 1 7.967 0.009 . 1 . 156 . . 53 GLU H . 18331 1 618 . 1 1 53 53 GLU HA H 1 3.867 0.003 . 1 . 714 . . 53 GLU HA . 18331 1 619 . 1 1 53 53 GLU HB2 H 1 1.377 0.004 . 2 . 717 . . 53 GLU HB2 . 18331 1 620 . 1 1 53 53 GLU HB3 H 1 1.948 0.004 . 2 . 715 . . 53 GLU HB3 . 18331 1 621 . 1 1 53 53 GLU HG2 H 1 0.567 0.002 . 2 . 718 . . 53 GLU HG2 . 18331 1 622 . 1 1 53 53 GLU HG3 H 1 1.566 0.001 . 2 . 716 . . 53 GLU HG3 . 18331 1 623 . 1 1 53 53 GLU C C 13 177.273 0.1 . 1 . 590 . . 53 GLU C . 18331 1 624 . 1 1 53 53 GLU CA C 13 58.381 0.076 . 1 . 587 . . 53 GLU CA . 18331 1 625 . 1 1 53 53 GLU CB C 13 29.133 0.051 . 1 . 585 . . 53 GLU CB . 18331 1 626 . 1 1 53 53 GLU CG C 13 34.088 0.023 . 1 . 597 . . 53 GLU CG . 18331 1 627 . 1 1 53 53 GLU N N 15 119.108 0.078 . 1 . 157 . . 53 GLU N . 18331 1 628 . 1 1 54 54 PHE H H 1 7.776 0.006 . 1 . 104 . . 54 PHE H . 18331 1 629 . 1 1 54 54 PHE HA H 1 4.509 0.006 . 1 . 719 . . 54 PHE HA . 18331 1 630 . 1 1 54 54 PHE HB2 H 1 3.350 0.011 . 2 . 720 . . 54 PHE HB2 . 18331 1 631 . 1 1 54 54 PHE HB3 H 1 2.631 0.006 . 2 . 721 . . 54 PHE HB3 . 18331 1 632 . 1 1 54 54 PHE HD1 H 1 7.511 0.02 . 3 . 889 . . 54 PHE HD1 . 18331 1 633 . 1 1 54 54 PHE HD2 H 1 7.511 0.02 . 3 . 889 . . 54 PHE HD2 . 18331 1 634 . 1 1 54 54 PHE HE1 H 1 7.033 0.02 . 3 . 890 . . 54 PHE HE1 . 18331 1 635 . 1 1 54 54 PHE HE2 H 1 7.033 0.02 . 3 . 890 . . 54 PHE HE2 . 18331 1 636 . 1 1 54 54 PHE C C 13 174.467 0.1 . 1 . 461 . . 54 PHE C . 18331 1 637 . 1 1 54 54 PHE CA C 13 58.313 0.065 . 1 . 546 . . 54 PHE CA . 18331 1 638 . 1 1 54 54 PHE CB C 13 38.328 0.041 . 1 . 242 . . 54 PHE CB . 18331 1 639 . 1 1 54 54 PHE N N 15 111.209 0.032 . 1 . 105 . . 54 PHE N . 18331 1 640 . 1 1 55 55 GLU H H 1 7.733 0.003 . 1 . 4 . . 55 GLU H . 18331 1 641 . 1 1 55 55 GLU HA H 1 3.915 0.003 . 1 . 387 . . 55 GLU HA . 18331 1 642 . 1 1 55 55 GLU HB2 H 1 2.084 0.011 . 2 . 722 . . 55 GLU HB2 . 18331 1 643 . 1 1 55 55 GLU HB3 H 1 2.100 0.02 . 2 . 852 . . 55 GLU HB3 . 18331 1 644 . 1 1 55 55 GLU HG2 H 1 2.169 0.007 . 2 . 723 . . 55 GLU HG2 . 18331 1 645 . 1 1 55 55 GLU HG3 H 1 2.178 0.02 . 2 . 851 . . 55 GLU HG3 . 18331 1 646 . 1 1 55 55 GLU C C 13 174.845 0.1 . 1 . 462 . . 55 GLU C . 18331 1 647 . 1 1 55 55 GLU CA C 13 56.957 0.041 . 1 . 187 . . 55 GLU CA . 18331 1 648 . 1 1 55 55 GLU CB C 13 27.291 0.069 . 1 . 306 . . 55 GLU CB . 18331 1 649 . 1 1 55 55 GLU CG C 13 36.791 0.031 . 1 . 547 . . 55 GLU CG . 18331 1 650 . 1 1 55 55 GLU N N 15 120.839 0.051 . 1 . 5 . . 55 GLU N . 18331 1 651 . 1 1 56 56 THR H H 1 7.843 0.005 . 1 . 172 . . 56 THR H . 18331 1 652 . 1 1 56 56 THR HA H 1 4.642 0.004 . 1 . 388 . . 56 THR HA . 18331 1 653 . 1 1 56 56 THR HB H 1 3.706 0.003 . 1 . 389 . . 56 THR HB . 18331 1 654 . 1 1 56 56 THR HG21 H 1 0.963 0.004 . 1 . 724 . . 56 THR HG21 . 18331 1 655 . 1 1 56 56 THR HG22 H 1 0.963 0.004 . 1 . 724 . . 56 THR HG22 . 18331 1 656 . 1 1 56 56 THR HG23 H 1 0.963 0.004 . 1 . 724 . . 56 THR HG23 . 18331 1 657 . 1 1 56 56 THR C C 13 171.706 0.1 . 1 . 463 . . 56 THR C . 18331 1 658 . 1 1 56 56 THR CA C 13 60.137 0.073 . 1 . 293 . . 56 THR CA . 18331 1 659 . 1 1 56 56 THR CB C 13 71.583 0.037 . 1 . 294 . . 56 THR CB . 18331 1 660 . 1 1 56 56 THR CG2 C 13 19.310 0.082 . 1 . 548 . . 56 THR CG2 . 18331 1 661 . 1 1 56 56 THR N N 15 113.032 0.048 . 1 . 173 . . 56 THR N . 18331 1 662 . 1 1 57 57 GLU H H 1 8.194 0.01 . 1 . 43 . . 57 GLU H . 18331 1 663 . 1 1 57 57 GLU HA H 1 4.364 0.004 . 1 . 390 . . 57 GLU HA . 18331 1 664 . 1 1 57 57 GLU HB2 H 1 1.960 0.02 . 2 . 895 . . 57 GLU HB2 . 18331 1 665 . 1 1 57 57 GLU HB3 H 1 1.833 0.002 . 2 . 391 . . 57 GLU HB3 . 18331 1 666 . 1 1 57 57 GLU HG2 H 1 2.150 0.02 . 1 . 896 . . 57 GLU HG2 . 18331 1 667 . 1 1 57 57 GLU HG3 H 1 2.150 0.02 . 1 . 897 . . 57 GLU HG3 . 18331 1 668 . 1 1 57 57 GLU C C 13 176.153 0.1 . 1 . 485 . . 57 GLU C . 18331 1 669 . 1 1 57 57 GLU CA C 13 55.691 0.042 . 1 . 203 . . 57 GLU CA . 18331 1 670 . 1 1 57 57 GLU CB C 13 31.290 0.048 . 1 . 320 . . 57 GLU CB . 18331 1 671 . 1 1 57 57 GLU CG C 13 36.081 0.1 . 1 . 913 . . 57 GLU CG . 18331 1 672 . 1 1 57 57 GLU N N 15 123.509 0.041 . 1 . 44 . . 57 GLU N . 18331 1 673 . 1 1 58 58 ILE H H 1 9.670 0.003 . 1 . 77 . . 58 ILE H . 18331 1 674 . 1 1 58 58 ILE HA H 1 4.177 0.02 . 1 . 872 . . 58 ILE HA . 18331 1 675 . 1 1 58 58 ILE HB H 1 1.558 0.02 . 1 . 820 . . 58 ILE HB . 18331 1 676 . 1 1 58 58 ILE HG12 H 1 1.666 0.02 . 2 . 819 . . 58 ILE HG12 . 18331 1 677 . 1 1 58 58 ILE HG13 H 1 1.029 0.02 . 2 . 817 . . 58 ILE HG13 . 18331 1 678 . 1 1 58 58 ILE HG21 H 1 0.160 0.005 . 1 . 808 . . 58 ILE HG21 . 18331 1 679 . 1 1 58 58 ILE HG22 H 1 0.160 0.005 . 1 . 808 . . 58 ILE HG22 . 18331 1 680 . 1 1 58 58 ILE HG23 H 1 0.160 0.005 . 1 . 808 . . 58 ILE HG23 . 18331 1 681 . 1 1 58 58 ILE HD11 H 1 0.801 0.02 . 1 . 805 . . 58 ILE HD11 . 18331 1 682 . 1 1 58 58 ILE HD12 H 1 0.801 0.02 . 1 . 805 . . 58 ILE HD12 . 18331 1 683 . 1 1 58 58 ILE HD13 H 1 0.801 0.02 . 1 . 805 . . 58 ILE HD13 . 18331 1 684 . 1 1 58 58 ILE CA C 13 58.984 0.079 . 1 . 222 . . 58 ILE CA . 18331 1 685 . 1 1 58 58 ILE CB C 13 37.716 0.025 . 1 . 223 . . 58 ILE CB . 18331 1 686 . 1 1 58 58 ILE CG1 C 13 27.764 0.008 . 1 . 818 . . 58 ILE CG1 . 18331 1 687 . 1 1 58 58 ILE CG2 C 13 16.631 0.1 . 1 . 807 . . 58 ILE CG2 . 18331 1 688 . 1 1 58 58 ILE CD1 C 13 13.061 0.1 . 1 . 804 . . 58 ILE CD1 . 18331 1 689 . 1 1 58 58 ILE N N 15 128.012 0.011 . 1 . 484 . . 58 ILE N . 18331 1 690 . 1 1 59 59 PRO HA H 1 4.385 0.002 . 1 . 725 . . 59 PRO HA . 18331 1 691 . 1 1 59 59 PRO HB2 H 1 2.406 0.005 . 2 . 728 . . 59 PRO HB2 . 18331 1 692 . 1 1 59 59 PRO HB3 H 1 1.805 0.001 . 2 . 730 . . 59 PRO HB3 . 18331 1 693 . 1 1 59 59 PRO HG2 H 1 1.948 0.009 . 2 . 729 . . 59 PRO HG2 . 18331 1 694 . 1 1 59 59 PRO HG3 H 1 1.905 0.02 . 2 . 873 . . 59 PRO HG3 . 18331 1 695 . 1 1 59 59 PRO HD2 H 1 3.387 0.003 . 2 . 727 . . 59 PRO HD2 . 18331 1 696 . 1 1 59 59 PRO HD3 H 1 3.620 0.02 . 2 . 726 . . 59 PRO HD3 . 18331 1 697 . 1 1 59 59 PRO C C 13 177.490 0.1 . 1 . 464 . . 59 PRO C . 18331 1 698 . 1 1 59 59 PRO CA C 13 62.608 0.068 . 1 . 324 . . 59 PRO CA . 18331 1 699 . 1 1 59 59 PRO CB C 13 32.781 0.046 . 1 . 325 . . 59 PRO CB . 18331 1 700 . 1 1 59 59 PRO CG C 13 27.481 0.047 . 1 . 550 . . 59 PRO CG . 18331 1 701 . 1 1 59 59 PRO CD C 13 50.938 0.039 . 1 . 549 . . 59 PRO CD . 18331 1 702 . 1 1 60 60 ASP H H 1 8.836 0.003 . 1 . 12 . . 60 ASP H . 18331 1 703 . 1 1 60 60 ASP HA H 1 4.153 0.002 . 1 . 733 . . 60 ASP HA . 18331 1 704 . 1 1 60 60 ASP HB2 H 1 2.635 0.008 . 2 . 732 . . 60 ASP HB2 . 18331 1 705 . 1 1 60 60 ASP HB3 H 1 2.532 0.004 . 2 . 731 . . 60 ASP HB3 . 18331 1 706 . 1 1 60 60 ASP C C 13 177.585 0.1 . 1 . 465 . . 60 ASP C . 18331 1 707 . 1 1 60 60 ASP CA C 13 58.204 0.075 . 1 . 191 . . 60 ASP CA . 18331 1 708 . 1 1 60 60 ASP CB C 13 40.126 0.028 . 1 . 309 . . 60 ASP CB . 18331 1 709 . 1 1 60 60 ASP N N 15 124.448 0.028 . 1 . 13 . . 60 ASP N . 18331 1 710 . 1 1 61 61 GLU H H 1 9.085 0.004 . 1 . 125 . . 61 GLU H . 18331 1 711 . 1 1 61 61 GLU HA H 1 4.067 0.008 . 1 . 392 . . 61 GLU HA . 18331 1 712 . 1 1 61 61 GLU HB2 H 1 1.939 0.007 . 2 . 736 . . 61 GLU HB2 . 18331 1 713 . 1 1 61 61 GLU HB3 H 1 1.949 0.02 . 2 . 853 . . 61 GLU HB3 . 18331 1 714 . 1 1 61 61 GLU HG2 H 1 2.210 0.002 . 2 . 734 . . 61 GLU HG2 . 18331 1 715 . 1 1 61 61 GLU HG3 H 1 2.138 0.004 . 2 . 735 . . 61 GLU HG3 . 18331 1 716 . 1 1 61 61 GLU C C 13 178.071 0.1 . 1 . 466 . . 61 GLU C . 18331 1 717 . 1 1 61 61 GLU CA C 13 58.810 0.051 . 1 . 254 . . 61 GLU CA . 18331 1 718 . 1 1 61 61 GLU CB C 13 28.705 0.035 . 1 . 255 . . 61 GLU CB . 18331 1 719 . 1 1 61 61 GLU CG C 13 35.920 0.024 . 1 . 551 . . 61 GLU CG . 18331 1 720 . 1 1 61 61 GLU N N 15 116.623 0.03 . 1 . 126 . . 61 GLU N . 18331 1 721 . 1 1 62 62 LYS H H 1 7.264 0.002 . 1 . 84 . . 62 LYS H . 18331 1 722 . 1 1 62 62 LYS HA H 1 4.136 0.007 . 1 . 393 . . 62 LYS HA . 18331 1 723 . 1 1 62 62 LYS HB2 H 1 1.580 0.004 . 2 . 739 . . 62 LYS HB2 . 18331 1 724 . 1 1 62 62 LYS HB3 H 1 1.639 0.014 . 2 . 394 . . 62 LYS HB3 . 18331 1 725 . 1 1 62 62 LYS HG2 H 1 1.359 0.02 . 2 . 898 . . 62 LYS HG2 . 18331 1 726 . 1 1 62 62 LYS HG3 H 1 1.347 0.011 . 2 . 740 . . 62 LYS HG3 . 18331 1 727 . 1 1 62 62 LYS HD2 H 1 1.489 0.02 . 1 . 899 . . 62 LYS HD2 . 18331 1 728 . 1 1 62 62 LYS HD3 H 1 1.489 0.02 . 1 . 738 . . 62 LYS HD3 . 18331 1 729 . 1 1 62 62 LYS HE2 H 1 3.011 0.02 . 2 . 837 . . 62 LYS HE2 . 18331 1 730 . 1 1 62 62 LYS HE3 H 1 2.991 0.02 . 2 . 737 . . 62 LYS HE3 . 18331 1 731 . 1 1 62 62 LYS C C 13 178.527 0.1 . 1 . 467 . . 62 LYS C . 18331 1 732 . 1 1 62 62 LYS CA C 13 56.310 0.065 . 1 . 229 . . 62 LYS CA . 18331 1 733 . 1 1 62 62 LYS CB C 13 31.832 0.045 . 1 . 228 . . 62 LYS CB . 18331 1 734 . 1 1 62 62 LYS CG C 13 24.885 0.1 . 1 . 554 . . 62 LYS CG . 18331 1 735 . 1 1 62 62 LYS CD C 13 28.044 0.1 . 1 . 553 . . 62 LYS CD . 18331 1 736 . 1 1 62 62 LYS CE C 13 42.247 0.007 . 1 . 552 . . 62 LYS CE . 18331 1 737 . 1 1 62 62 LYS N N 15 116.511 0.032 . 1 . 85 . . 62 LYS N . 18331 1 738 . 1 1 63 63 ALA H H 1 8.379 0.001 . 1 . 57 . . 63 ALA H . 18331 1 739 . 1 1 63 63 ALA HA H 1 3.506 0.004 . 1 . 395 . . 63 ALA HA . 18331 1 740 . 1 1 63 63 ALA HB1 H 1 1.277 0.002 . 1 . 396 . . 63 ALA HB1 . 18331 1 741 . 1 1 63 63 ALA HB2 H 1 1.277 0.002 . 1 . 396 . . 63 ALA HB2 . 18331 1 742 . 1 1 63 63 ALA HB3 H 1 1.277 0.002 . 1 . 396 . . 63 ALA HB3 . 18331 1 743 . 1 1 63 63 ALA C C 13 179.333 0.1 . 1 . 468 . . 63 ALA C . 18331 1 744 . 1 1 63 63 ALA CA C 13 55.107 0.04 . 1 . 210 . . 63 ALA CA . 18331 1 745 . 1 1 63 63 ALA CB C 13 18.489 0.012 . 1 . 209 . . 63 ALA CB . 18331 1 746 . 1 1 63 63 ALA N N 15 123.698 0.025 . 1 . 58 . . 63 ALA N . 18331 1 747 . 1 1 64 64 GLU H H 1 7.558 0.005 . 1 . 158 . . 64 GLU H . 18331 1 748 . 1 1 64 64 GLU HA H 1 3.948 0.001 . 1 . 397 . . 64 GLU HA . 18331 1 749 . 1 1 64 64 GLU HB2 H 1 1.907 0.008 . 1 . 854 . . 64 GLU HB2 . 18331 1 750 . 1 1 64 64 GLU HB3 H 1 1.907 0.008 . 1 . 849 . . 64 GLU HB3 . 18331 1 751 . 1 1 64 64 GLU HG2 H 1 2.212 0.02 . 2 . 857 . . 64 GLU HG2 . 18331 1 752 . 1 1 64 64 GLU HG3 H 1 2.211 0.001 . 2 . 850 . . 64 GLU HG3 . 18331 1 753 . 1 1 64 64 GLU C C 13 176.498 0.1 . 1 . 469 . . 64 GLU C . 18331 1 754 . 1 1 64 64 GLU CA C 13 58.021 0.082 . 1 . 280 . . 64 GLU CA . 18331 1 755 . 1 1 64 64 GLU CB C 13 29.718 0.057 . 1 . 279 . . 64 GLU CB . 18331 1 756 . 1 1 64 64 GLU CG C 13 35.750 0.018 . 1 . 555 . . 64 GLU CG . 18331 1 757 . 1 1 64 64 GLU N N 15 113.631 0.028 . 1 . 159 . . 64 GLU N . 18331 1 758 . 1 1 65 65 LYS H H 1 7.052 0.006 . 1 . 137 . . 65 LYS H . 18331 1 759 . 1 1 65 65 LYS HA H 1 4.262 0.001 . 1 . 398 . . 65 LYS HA . 18331 1 760 . 1 1 65 65 LYS HB2 H 1 2.063 0.005 . 2 . 399 . . 65 LYS HB2 . 18331 1 761 . 1 1 65 65 LYS HB3 H 1 1.692 0.003 . 2 . 742 . . 65 LYS HB3 . 18331 1 762 . 1 1 65 65 LYS HG2 H 1 1.352 0.001 . 2 . 745 . . 65 LYS HG2 . 18331 1 763 . 1 1 65 65 LYS HG3 H 1 1.475 0.02 . 2 . 835 . . 65 LYS HG3 . 18331 1 764 . 1 1 65 65 LYS HD2 H 1 1.600 0.012 . 2 . 743 . . 65 LYS HD2 . 18331 1 765 . 1 1 65 65 LYS HD3 H 1 1.669 0.003 . 2 . 834 . . 65 LYS HD3 . 18331 1 766 . 1 1 65 65 LYS HE2 H 1 2.956 0.002 . 2 . 741 . . 65 LYS HE2 . 18331 1 767 . 1 1 65 65 LYS HE3 H 1 2.958 0.02 . 2 . 838 . . 65 LYS HE3 . 18331 1 768 . 1 1 65 65 LYS C C 13 175.999 0.1 . 1 . 470 . . 65 LYS C . 18331 1 769 . 1 1 65 65 LYS CA C 13 54.743 0.046 . 1 . 266 . . 65 LYS CA . 18331 1 770 . 1 1 65 65 LYS CB C 13 32.364 0.083 . 1 . 267 . . 65 LYS CB . 18331 1 771 . 1 1 65 65 LYS CG C 13 24.873 0.004 . 1 . 836 . . 65 LYS CG . 18331 1 772 . 1 1 65 65 LYS CD C 13 28.306 0.068 . 1 . 557 . . 65 LYS CD . 18331 1 773 . 1 1 65 65 LYS CE C 13 42.198 0.001 . 1 . 556 . . 65 LYS CE . 18331 1 774 . 1 1 65 65 LYS N N 15 114.654 0.005 . 1 . 138 . . 65 LYS N . 18331 1 775 . 1 1 66 66 ILE H H 1 7.494 0.003 . 1 . 31 . . 66 ILE H . 18331 1 776 . 1 1 66 66 ILE HA H 1 3.993 0.007 . 1 . 400 . . 66 ILE HA . 18331 1 777 . 1 1 66 66 ILE HB H 1 1.894 0.002 . 1 . 401 . . 66 ILE HB . 18331 1 778 . 1 1 66 66 ILE HG12 H 1 1.530 0.009 . 2 . 746 . . 66 ILE HG12 . 18331 1 779 . 1 1 66 66 ILE HG13 H 1 0.624 0.007 . 2 . 814 . . 66 ILE HG13 . 18331 1 780 . 1 1 66 66 ILE HG21 H 1 0.794 0.007 . 1 . 747 . . 66 ILE HG21 . 18331 1 781 . 1 1 66 66 ILE HG22 H 1 0.794 0.007 . 1 . 747 . . 66 ILE HG22 . 18331 1 782 . 1 1 66 66 ILE HG23 H 1 0.794 0.007 . 1 . 747 . . 66 ILE HG23 . 18331 1 783 . 1 1 66 66 ILE HD11 H 1 0.245 0.005 . 1 . 749 . . 66 ILE HD11 . 18331 1 784 . 1 1 66 66 ILE HD12 H 1 0.245 0.005 . 1 . 749 . . 66 ILE HD12 . 18331 1 785 . 1 1 66 66 ILE HD13 H 1 0.245 0.005 . 1 . 749 . . 66 ILE HD13 . 18331 1 786 . 1 1 66 66 ILE C C 13 173.977 0.1 . 1 . 471 . . 66 ILE C . 18331 1 787 . 1 1 66 66 ILE CA C 13 61.958 0.087 . 1 . 199 . . 66 ILE CA . 18331 1 788 . 1 1 66 66 ILE CB C 13 36.737 0.022 . 1 . 317 . . 66 ILE CB . 18331 1 789 . 1 1 66 66 ILE CG1 C 13 26.846 0.046 . 1 . 558 . . 66 ILE CG1 . 18331 1 790 . 1 1 66 66 ILE CG2 C 13 17.088 0.007 . 1 . 559 . . 66 ILE CG2 . 18331 1 791 . 1 1 66 66 ILE CD1 C 13 12.835 0.028 . 1 . 560 . . 66 ILE CD1 . 18331 1 792 . 1 1 66 66 ILE N N 15 123.584 0.042 . 1 . 32 . . 66 ILE N . 18331 1 793 . 1 1 67 67 THR H H 1 9.257 0.004 . 1 . 99 . . 67 THR H . 18331 1 794 . 1 1 67 67 THR HA H 1 4.678 0.004 . 1 . 752 . . 67 THR HA . 18331 1 795 . 1 1 67 67 THR HB H 1 4.249 0.01 . 1 . 751 . . 67 THR HB . 18331 1 796 . 1 1 67 67 THR HG21 H 1 1.063 0.005 . 1 . 750 . . 67 THR HG21 . 18331 1 797 . 1 1 67 67 THR HG22 H 1 1.063 0.005 . 1 . 750 . . 67 THR HG22 . 18331 1 798 . 1 1 67 67 THR HG23 H 1 1.063 0.005 . 1 . 750 . . 67 THR HG23 . 18331 1 799 . 1 1 67 67 THR C C 13 174.812 0.1 . 1 . 472 . . 67 THR C . 18331 1 800 . 1 1 67 67 THR CA C 13 62.077 0.016 . 1 . 326 . . 67 THR CA . 18331 1 801 . 1 1 67 67 THR CB C 13 71.057 0.069 . 1 . 239 . . 67 THR CB . 18331 1 802 . 1 1 67 67 THR CG2 C 13 21.652 0.043 . 1 . 561 . . 67 THR CG2 . 18331 1 803 . 1 1 67 67 THR N N 15 116.278 0.044 . 1 . 100 . . 67 THR N . 18331 1 804 . 1 1 68 68 THR H H 1 7.408 0.006 . 1 . 61 . . 68 THR H . 18331 1 805 . 1 1 68 68 THR HA H 1 4.666 0.002 . 1 . 402 . . 68 THR HA . 18331 1 806 . 1 1 68 68 THR HB H 1 3.947 0.007 . 1 . 753 . . 68 THR HB . 18331 1 807 . 1 1 68 68 THR HG21 H 1 0.850 0.02 . 1 . 754 . . 68 THR HG21 . 18331 1 808 . 1 1 68 68 THR HG22 H 1 0.850 0.02 . 1 . 754 . . 68 THR HG22 . 18331 1 809 . 1 1 68 68 THR HG23 H 1 0.850 0.02 . 1 . 754 . . 68 THR HG23 . 18331 1 810 . 1 1 68 68 THR C C 13 174.226 0.1 . 1 . 473 . . 68 THR C . 18331 1 811 . 1 1 68 68 THR CA C 13 57.960 0.05 . 1 . 213 . . 68 THR CA . 18331 1 812 . 1 1 68 68 THR CB C 13 73.715 0.025 . 1 . 212 . . 68 THR CB . 18331 1 813 . 1 1 68 68 THR CG2 C 13 21.038 0.08 . 1 . 562 . . 68 THR CG2 . 18331 1 814 . 1 1 68 68 THR N N 15 113.168 0.05 . 1 . 62 . . 68 THR N . 18331 1 815 . 1 1 69 69 VAL H H 1 7.918 0.005 . 1 . 160 . . 69 VAL H . 18331 1 816 . 1 1 69 69 VAL HA H 1 3.315 0.002 . 1 . 758 . . 69 VAL HA . 18331 1 817 . 1 1 69 69 VAL HB H 1 2.416 0.002 . 1 . 757 . . 69 VAL HB . 18331 1 818 . 1 1 69 69 VAL HG11 H 1 0.699 0.007 . 2 . 755 . . 69 VAL HG11 . 18331 1 819 . 1 1 69 69 VAL HG12 H 1 0.699 0.007 . 2 . 755 . . 69 VAL HG12 . 18331 1 820 . 1 1 69 69 VAL HG13 H 1 0.699 0.007 . 2 . 755 . . 69 VAL HG13 . 18331 1 821 . 1 1 69 69 VAL HG21 H 1 0.974 0.002 . 2 . 756 . . 69 VAL HG21 . 18331 1 822 . 1 1 69 69 VAL HG22 H 1 0.974 0.002 . 2 . 756 . . 69 VAL HG22 . 18331 1 823 . 1 1 69 69 VAL HG23 H 1 0.974 0.002 . 2 . 756 . . 69 VAL HG23 . 18331 1 824 . 1 1 69 69 VAL C C 13 178.058 0.1 . 1 . 474 . . 69 VAL C . 18331 1 825 . 1 1 69 69 VAL CA C 13 67.482 0.063 . 1 . 281 . . 69 VAL CA . 18331 1 826 . 1 1 69 69 VAL CB C 13 30.949 0.056 . 1 . 282 . . 69 VAL CB . 18331 1 827 . 1 1 69 69 VAL CG1 C 13 21.491 0.033 . 2 . 564 . . 69 VAL CG1 . 18331 1 828 . 1 1 69 69 VAL CG2 C 13 23.943 0.1 . 2 . 563 . . 69 VAL CG2 . 18331 1 829 . 1 1 69 69 VAL N N 15 120.856 0.021 . 1 . 161 . . 69 VAL N . 18331 1 830 . 1 1 70 70 GLN H H 1 8.425 0.003 . 1 . 90 . . 70 GLN H . 18331 1 831 . 1 1 70 70 GLN HA H 1 3.673 0.002 . 1 . 759 . . 70 GLN HA . 18331 1 832 . 1 1 70 70 GLN HB2 H 1 1.700 0.004 . 2 . 762 . . 70 GLN HB2 . 18331 1 833 . 1 1 70 70 GLN HB3 H 1 2.260 0.022 . 2 . 760 . . 70 GLN HB3 . 18331 1 834 . 1 1 70 70 GLN HG2 H 1 2.297 0.004 . 2 . 869 . . 70 GLN HG2 . 18331 1 835 . 1 1 70 70 GLN HG3 H 1 2.159 0.008 . 2 . 761 . . 70 GLN HG3 . 18331 1 836 . 1 1 70 70 GLN HE21 H 1 8.024 0.002 . 1 . 103 . . 70 GLN HE21 . 18331 1 837 . 1 1 70 70 GLN HE22 H 1 7.067 0.003 . 1 . 149 . . 70 GLN HE22 . 18331 1 838 . 1 1 70 70 GLN C C 13 177.388 0.1 . 1 . 580 . . 70 GLN C . 18331 1 839 . 1 1 70 70 GLN CA C 13 58.320 0.061 . 1 . 231 . . 70 GLN CA . 18331 1 840 . 1 1 70 70 GLN CB C 13 28.761 0.057 . 1 . 232 . . 70 GLN CB . 18331 1 841 . 1 1 70 70 GLN CG C 13 33.373 0.022 . 1 . 598 . . 70 GLN CG . 18331 1 842 . 1 1 70 70 GLN CD C 13 180.576 0.1 . 1 . 883 . . 70 GLN CD . 18331 1 843 . 1 1 70 70 GLN N N 15 118.253 0.038 . 1 . 91 . . 70 GLN N . 18331 1 844 . 1 1 70 70 GLN NE2 N 15 117.904 0.018 . 1 . 150 . . 70 GLN NE2 . 18331 1 845 . 1 1 71 71 GLU H H 1 7.793 0.004 . 1 . 8 . . 71 GLU H . 18331 1 846 . 1 1 71 71 GLU HA H 1 4.058 0.006 . 1 . 766 . . 71 GLU HA . 18331 1 847 . 1 1 71 71 GLU HB2 H 1 2.011 0.006 . 2 . 763 . . 71 GLU HB2 . 18331 1 848 . 1 1 71 71 GLU HB3 H 1 2.003 0.02 . 2 . 855 . . 71 GLU HB3 . 18331 1 849 . 1 1 71 71 GLU HG2 H 1 2.389 0.007 . 2 . 765 . . 71 GLU HG2 . 18331 1 850 . 1 1 71 71 GLU HG3 H 1 2.260 0.02 . 2 . 764 . . 71 GLU HG3 . 18331 1 851 . 1 1 71 71 GLU C C 13 180.130 0.1 . 1 . 475 . . 71 GLU C . 18331 1 852 . 1 1 71 71 GLU CA C 13 58.962 0.048 . 1 . 565 . . 71 GLU CA . 18331 1 853 . 1 1 71 71 GLU CB C 13 29.831 0.047 . 1 . 567 . . 71 GLU CB . 18331 1 854 . 1 1 71 71 GLU CG C 13 37.065 0.011 . 1 . 566 . . 71 GLU CG . 18331 1 855 . 1 1 71 71 GLU N N 15 116.779 0.043 . 1 . 9 . . 71 GLU N . 18331 1 856 . 1 1 72 72 ALA H H 1 7.945 0.002 . 1 . 96 . . 72 ALA H . 18331 1 857 . 1 1 72 72 ALA HA H 1 3.995 0.005 . 1 . 403 . . 72 ALA HA . 18331 1 858 . 1 1 72 72 ALA HB1 H 1 1.466 0.003 . 1 . 404 . . 72 ALA HB1 . 18331 1 859 . 1 1 72 72 ALA HB2 H 1 1.466 0.003 . 1 . 404 . . 72 ALA HB2 . 18331 1 860 . 1 1 72 72 ALA HB3 H 1 1.466 0.003 . 1 . 404 . . 72 ALA HB3 . 18331 1 861 . 1 1 72 72 ALA C C 13 177.950 0.1 . 1 . 476 . . 72 ALA C . 18331 1 862 . 1 1 72 72 ALA CA C 13 55.873 0.07 . 1 . 238 . . 72 ALA CA . 18331 1 863 . 1 1 72 72 ALA CB C 13 17.323 0.033 . 1 . 237 . . 72 ALA CB . 18331 1 864 . 1 1 72 72 ALA N N 15 123.289 0.025 . 1 . 97 . . 72 ALA N . 18331 1 865 . 1 1 73 73 ILE H H 1 8.207 0.002 . 1 . 19 . . 73 ILE H . 18331 1 866 . 1 1 73 73 ILE HA H 1 3.158 0.003 . 1 . 405 . . 73 ILE HA . 18331 1 867 . 1 1 73 73 ILE HB H 1 1.903 0.007 . 1 . 767 . . 73 ILE HB . 18331 1 868 . 1 1 73 73 ILE HG12 H 1 1.578 0.02 . 2 . 815 . . 73 ILE HG12 . 18331 1 869 . 1 1 73 73 ILE HG13 H 1 1.714 0.02 . 2 . 816 . . 73 ILE HG13 . 18331 1 870 . 1 1 73 73 ILE HG21 H 1 0.772 0.004 . 1 . 768 . . 73 ILE HG21 . 18331 1 871 . 1 1 73 73 ILE HG22 H 1 0.772 0.004 . 1 . 768 . . 73 ILE HG22 . 18331 1 872 . 1 1 73 73 ILE HG23 H 1 0.772 0.004 . 1 . 768 . . 73 ILE HG23 . 18331 1 873 . 1 1 73 73 ILE HD11 H 1 0.753 0.02 . 1 . 806 . . 73 ILE HD11 . 18331 1 874 . 1 1 73 73 ILE HD12 H 1 0.753 0.02 . 1 . 806 . . 73 ILE HD12 . 18331 1 875 . 1 1 73 73 ILE HD13 H 1 0.753 0.02 . 1 . 806 . . 73 ILE HD13 . 18331 1 876 . 1 1 73 73 ILE C C 13 177.087 0.1 . 1 . 477 . . 73 ILE C . 18331 1 877 . 1 1 73 73 ILE CA C 13 66.430 0.087 . 1 . 194 . . 73 ILE CA . 18331 1 878 . 1 1 73 73 ILE CB C 13 38.399 0.032 . 1 . 312 . . 73 ILE CB . 18331 1 879 . 1 1 73 73 ILE CG1 C 13 29.538 0.043 . 1 . 568 . . 73 ILE CG1 . 18331 1 880 . 1 1 73 73 ILE CG2 C 13 16.847 0.1 . 1 . 569 . . 73 ILE CG2 . 18331 1 881 . 1 1 73 73 ILE CD1 C 13 15.443 0.032 . 1 . 570 . . 73 ILE CD1 . 18331 1 882 . 1 1 73 73 ILE N N 15 118.243 0.015 . 1 . 20 . . 73 ILE N . 18331 1 883 . 1 1 74 74 ASP H H 1 9.048 0.004 . 1 . 170 . . 74 ASP H . 18331 1 884 . 1 1 74 74 ASP HA H 1 4.153 0.006 . 1 . 406 . . 74 ASP HA . 18331 1 885 . 1 1 74 74 ASP HB2 H 1 2.565 0.014 . 2 . 829 . . 74 ASP HB2 . 18331 1 886 . 1 1 74 74 ASP HB3 H 1 2.597 0.011 . 2 . 770 . . 74 ASP HB3 . 18331 1 887 . 1 1 74 74 ASP C C 13 179.399 0.1 . 1 . 478 . . 74 ASP C . 18331 1 888 . 1 1 74 74 ASP CA C 13 57.154 0.038 . 1 . 291 . . 74 ASP CA . 18331 1 889 . 1 1 74 74 ASP CB C 13 39.735 0.014 . 1 . 292 . . 74 ASP CB . 18331 1 890 . 1 1 74 74 ASP N N 15 117.582 0.009 . 1 . 171 . . 74 ASP N . 18331 1 891 . 1 1 75 75 TYR H H 1 7.883 0.004 . 1 . 94 . . 75 TYR H . 18331 1 892 . 1 1 75 75 TYR HA H 1 4.041 0.006 . 1 . 407 . . 75 TYR HA . 18331 1 893 . 1 1 75 75 TYR HB2 H 1 3.060 0.001 . 2 . 771 . . 75 TYR HB2 . 18331 1 894 . 1 1 75 75 TYR HB3 H 1 3.004 0.015 . 2 . 408 . . 75 TYR HB3 . 18331 1 895 . 1 1 75 75 TYR HD1 H 1 6.792 0.02 . 3 . 891 . . 75 TYR HD1 . 18331 1 896 . 1 1 75 75 TYR HD2 H 1 6.792 0.02 . 3 . 891 . . 75 TYR HD2 . 18331 1 897 . 1 1 75 75 TYR HE1 H 1 6.353 0.006 . 3 . 880 . . 75 TYR HE1 . 18331 1 898 . 1 1 75 75 TYR HE2 H 1 6.353 0.006 . 3 . 880 . . 75 TYR HE2 . 18331 1 899 . 1 1 75 75 TYR C C 13 178.652 0.1 . 1 . 479 . . 75 TYR C . 18331 1 900 . 1 1 75 75 TYR CA C 13 62.697 0.044 . 1 . 235 . . 75 TYR CA . 18331 1 901 . 1 1 75 75 TYR CB C 13 38.553 0.015 . 1 . 236 . . 75 TYR CB . 18331 1 902 . 1 1 75 75 TYR CE1 C 13 117.704 0.1 . 3 . 881 . . 75 TYR CE1 . 18331 1 903 . 1 1 75 75 TYR CE2 C 13 117.704 0.1 . 3 . 881 . . 75 TYR CE2 . 18331 1 904 . 1 1 75 75 TYR N N 15 120.374 0.025 . 1 . 95 . . 75 TYR N . 18331 1 905 . 1 1 76 76 ILE H H 1 8.077 0.005 . 1 . 135 . . 76 ILE H . 18331 1 906 . 1 1 76 76 ILE HA H 1 3.433 0.004 . 1 . 409 . . 76 ILE HA . 18331 1 907 . 1 1 76 76 ILE HB H 1 1.681 0.003 . 1 . 410 . . 76 ILE HB . 18331 1 908 . 1 1 76 76 ILE HG12 H 1 0.966 0.008 . 2 . 774 . . 76 ILE HG12 . 18331 1 909 . 1 1 76 76 ILE HG13 H 1 1.391 0.004 . 2 . 773 . . 76 ILE HG13 . 18331 1 910 . 1 1 76 76 ILE HG21 H 1 -0.013 0.005 . 1 . 772 . . 76 ILE HG21 . 18331 1 911 . 1 1 76 76 ILE HG22 H 1 -0.013 0.005 . 1 . 772 . . 76 ILE HG22 . 18331 1 912 . 1 1 76 76 ILE HG23 H 1 -0.013 0.005 . 1 . 772 . . 76 ILE HG23 . 18331 1 913 . 1 1 76 76 ILE HD11 H 1 0.350 0.007 . 1 . 775 . . 76 ILE HD11 . 18331 1 914 . 1 1 76 76 ILE HD12 H 1 0.350 0.007 . 1 . 775 . . 76 ILE HD12 . 18331 1 915 . 1 1 76 76 ILE HD13 H 1 0.350 0.007 . 1 . 775 . . 76 ILE HD13 . 18331 1 916 . 1 1 76 76 ILE C C 13 179.250 0.1 . 1 . 480 . . 76 ILE C . 18331 1 917 . 1 1 76 76 ILE CA C 13 63.809 0.061 . 1 . 264 . . 76 ILE CA . 18331 1 918 . 1 1 76 76 ILE CB C 13 35.741 0.038 . 1 . 265 . . 76 ILE CB . 18331 1 919 . 1 1 76 76 ILE CG1 C 13 27.126 0.087 . 1 . 571 . . 76 ILE CG1 . 18331 1 920 . 1 1 76 76 ILE CG2 C 13 17.032 0.027 . 1 . 572 . . 76 ILE CG2 . 18331 1 921 . 1 1 76 76 ILE CD1 C 13 10.619 0.005 . 1 . 573 . . 76 ILE CD1 . 18331 1 922 . 1 1 76 76 ILE N N 15 121.668 0.019 . 1 . 136 . . 76 ILE N . 18331 1 923 . 1 1 77 77 VAL H H 1 8.836 0.005 . 1 . 39 . . 77 VAL H . 18331 1 924 . 1 1 77 77 VAL HA H 1 3.414 0.008 . 1 . 411 . . 77 VAL HA . 18331 1 925 . 1 1 77 77 VAL HB H 1 2.003 0.006 . 1 . 412 . . 77 VAL HB . 18331 1 926 . 1 1 77 77 VAL HG11 H 1 0.983 0.002 . 2 . 777 . . 77 VAL HG11 . 18331 1 927 . 1 1 77 77 VAL HG12 H 1 0.983 0.002 . 2 . 777 . . 77 VAL HG12 . 18331 1 928 . 1 1 77 77 VAL HG13 H 1 0.983 0.002 . 2 . 777 . . 77 VAL HG13 . 18331 1 929 . 1 1 77 77 VAL HG21 H 1 0.824 0.02 . 2 . 776 . . 77 VAL HG21 . 18331 1 930 . 1 1 77 77 VAL HG22 H 1 0.824 0.02 . 2 . 776 . . 77 VAL HG22 . 18331 1 931 . 1 1 77 77 VAL HG23 H 1 0.824 0.02 . 2 . 776 . . 77 VAL HG23 . 18331 1 932 . 1 1 77 77 VAL C C 13 178.424 0.1 . 1 . 481 . . 77 VAL C . 18331 1 933 . 1 1 77 77 VAL CA C 13 66.855 0.096 . 1 . 202 . . 77 VAL CA . 18331 1 934 . 1 1 77 77 VAL CB C 13 31.920 0.032 . 1 . 319 . . 77 VAL CB . 18331 1 935 . 1 1 77 77 VAL CG1 C 13 23.509 0.024 . 2 . 574 . . 77 VAL CG1 . 18331 1 936 . 1 1 77 77 VAL CG2 C 13 20.837 0.1 . 2 . 575 . . 77 VAL CG2 . 18331 1 937 . 1 1 77 77 VAL N N 15 120.079 0.043 . 1 . 40 . . 77 VAL N . 18331 1 938 . 1 1 78 78 ALA H H 1 7.516 0.003 . 1 . 6 . . 78 ALA H . 18331 1 939 . 1 1 78 78 ALA HA H 1 4.047 0.003 . 1 . 413 . . 78 ALA HA . 18331 1 940 . 1 1 78 78 ALA HB1 H 1 1.155 0.001 . 1 . 414 . . 78 ALA HB1 . 18331 1 941 . 1 1 78 78 ALA HB2 H 1 1.155 0.001 . 1 . 414 . . 78 ALA HB2 . 18331 1 942 . 1 1 78 78 ALA HB3 H 1 1.155 0.001 . 1 . 414 . . 78 ALA HB3 . 18331 1 943 . 1 1 78 78 ALA C C 13 177.972 0.1 . 1 . 482 . . 78 ALA C . 18331 1 944 . 1 1 78 78 ALA CA C 13 53.484 0.046 . 1 . 188 . . 78 ALA CA . 18331 1 945 . 1 1 78 78 ALA CB C 13 18.334 0.027 . 1 . 307 . . 78 ALA CB . 18331 1 946 . 1 1 78 78 ALA N N 15 118.529 0.056 . 1 . 7 . . 78 ALA N . 18331 1 947 . 1 1 79 79 HIS H H 1 7.461 0.002 . 1 . 10 . . 79 HIS H . 18331 1 948 . 1 1 79 79 HIS HA H 1 4.490 0.004 . 1 . 415 . . 79 HIS HA . 18331 1 949 . 1 1 79 79 HIS HB2 H 1 2.438 0.003 . 2 . 417 . . 79 HIS HB2 . 18331 1 950 . 1 1 79 79 HIS HB3 H 1 3.456 0.01 . 2 . 416 . . 79 HIS HB3 . 18331 1 951 . 1 1 79 79 HIS C C 13 173.828 0.1 . 1 . 483 . . 79 HIS C . 18331 1 952 . 1 1 79 79 HIS CA C 13 56.647 0.066 . 1 . 190 . . 79 HIS CA . 18331 1 953 . 1 1 79 79 HIS CB C 13 28.271 0.055 . 1 . 308 . . 79 HIS CB . 18331 1 954 . 1 1 79 79 HIS N N 15 114.121 0.054 . 1 . 11 . . 79 HIS N . 18331 1 955 . 1 1 79 79 HIS ND1 N 15 120.870 0.161 . 1 . 914 . . 79 HIS ND1 . 18331 1 956 . 1 1 80 80 GLN H H 1 7.484 0.007 . 1 . 147 . . 80 GLN H . 18331 1 957 . 1 1 80 80 GLN HA H 1 4.353 0.007 . 1 . 418 . . 80 GLN HA . 18331 1 958 . 1 1 80 80 GLN HB2 H 1 2.133 0.008 . 2 . 779 . . 80 GLN HB2 . 18331 1 959 . 1 1 80 80 GLN HB3 H 1 2.013 0.02 . 2 . 778 . . 80 GLN HB3 . 18331 1 960 . 1 1 80 80 GLN HG2 H 1 2.358 0.02 . 2 . 780 . . 80 GLN HG2 . 18331 1 961 . 1 1 80 80 GLN HG3 H 1 2.481 0.002 . 2 . 781 . . 80 GLN HG3 . 18331 1 962 . 1 1 80 80 GLN HE21 H 1 6.907 0.011 . 1 . 69 . . 80 GLN HE21 . 18331 1 963 . 1 1 80 80 GLN HE22 H 1 7.560 0.001 . 1 . 98 . . 80 GLN HE22 . 18331 1 964 . 1 1 80 80 GLN C C 13 175.040 0.1 . 1 . 488 . . 80 GLN C . 18331 1 965 . 1 1 80 80 GLN CA C 13 56.242 0.024 . 1 . 327 . . 80 GLN CA . 18331 1 966 . 1 1 80 80 GLN CB C 13 29.821 0.055 . 1 . 275 . . 80 GLN CB . 18331 1 967 . 1 1 80 80 GLN CG C 13 34.129 0.011 . 1 . 576 . . 80 GLN CG . 18331 1 968 . 1 1 80 80 GLN CD C 13 180.415 0.1 . 1 . 490 . . 80 GLN CD . 18331 1 969 . 1 1 80 80 GLN N N 15 120.277 0.051 . 1 . 148 . . 80 GLN N . 18331 1 970 . 1 1 80 80 GLN NE2 N 15 112.885 0.065 . 1 . 70 . . 80 GLN NE2 . 18331 1 971 . 1 1 81 81 GLN H H 1 8.059 0.003 . 1 . 123 . . 81 GLN H . 18331 1 972 . 1 1 81 81 GLN HA H 1 4.097 0.001 . 1 . 823 . . 81 GLN HA . 18331 1 973 . 1 1 81 81 GLN HB2 H 1 1.881 0.004 . 2 . 826 . . 81 GLN HB2 . 18331 1 974 . 1 1 81 81 GLN HB3 H 1 2.075 0.007 . 2 . 825 . . 81 GLN HB3 . 18331 1 975 . 1 1 81 81 GLN HG2 H 1 2.277 0.003 . 2 . 824 . . 81 GLN HG2 . 18331 1 976 . 1 1 81 81 GLN HG3 H 1 2.278 0.02 . 2 . 870 . . 81 GLN HG3 . 18331 1 977 . 1 1 81 81 GLN HE21 H 1 6.756 0.002 . 1 . 41 . . 81 GLN HE21 . 18331 1 978 . 1 1 81 81 GLN HE22 H 1 7.456 0.002 . 1 . 18 . . 81 GLN HE22 . 18331 1 979 . 1 1 81 81 GLN CA C 13 57.506 0.04 . 1 . 486 . . 81 GLN CA . 18331 1 980 . 1 1 81 81 GLN CB C 13 30.341 0.002 . 1 . 487 . . 81 GLN CB . 18331 1 981 . 1 1 81 81 GLN CG C 13 34.334 0.063 . 1 . 885 . . 81 GLN CG . 18331 1 982 . 1 1 81 81 GLN CD C 13 181.228 0.1 . 1 . 489 . . 81 GLN CD . 18331 1 983 . 1 1 81 81 GLN N N 15 126.502 0.045 . 1 . 124 . . 81 GLN N . 18331 1 984 . 1 1 81 81 GLN NE2 N 15 112.450 0.083 . 1 . 42 . . 81 GLN NE2 . 18331 1 stop_ save_