data_5621 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5621 _Entry.Title ; Assignment for yoag_ecoli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-12-10 _Entry.Accession_date 2002-12-10 _Entry.Last_release_date 2002-12-27 _Entry.Original_release_date 2002-12-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Bin Wu . . . 5621 2 Antonio Pineda-Lucena . . . 5621 3 Adelinda Yee . . . 5621 4 Cort John . . . 5621 5 Michael Kennedy . . . 5621 6 Cheryl Arrowsmith . . . 5621 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5621 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 404 5621 '13C chemical shifts' 180 5621 '15N chemical shifts' 64 5621 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-12-27 2002-12-10 original author . 5621 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5621 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of hypothetical protein dimer encoded by the Yoag gene from Escherichia coli" ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Bin Wu . . . 5621 1 2 Antonio Pineda-Lucena . . . 5621 1 3 Adelinda Yee . . . 5621 1 4 Cort John . . . 5621 1 5 Michael Kennedy . . . 5621 1 6 Cheryl Arrowsmith . . . 5621 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Yoag_ecoli 5621 1 homodimer 5621 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_yoag _Assembly.Sf_category assembly _Assembly.Sf_framecode system_yoag _Assembly.Entry_ID 5621 _Assembly.ID 1 _Assembly.Name yoag_ecoli _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5621 1 stop_ 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 'yoag subunit 1' 1 $yoag . . . native . . 1 . . 5621 1 2 'yoag subunit 2' 1 $yoag . . . native . . 1 . . 5621 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID yoag_ecoli system 5621 1 yoag abbreviation 5621 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_yoag _Entity.Sf_category entity _Entity.Sf_framecode yoag _Entity.Entry_ID 5621 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name yoag_ecoli _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGKATYTVTVTNNSNGVSVD YETETPMTLLVPEVAAEVIK DLVNTVRSYDTENEHDVCGW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1NEI . "Solution Nmr Structure Of Protein Yoag From Escherichia Coli. Ontario Centre For Structural Proteomics Target Ec0264_1_60; Nort" . . . . . 98.33 60 100.00 100.00 3.55e-33 . . . . 5621 1 2 no DBJ BAB35928 . "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 3 no DBJ BAE76532 . "hypothetical protein [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 4 no DBJ BAI55197 . "conserved hypothetical protein [Escherichia coli SE15]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 5 no DBJ BAJ43596 . "protein yoaG [Escherichia coli DH1]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 6 no DBJ BAL38720 . "predicted protein [Escherichia coli str. K-12 substr. MDS42]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 7 no EMBL CAP76288 . "Protein yoaG [Escherichia coli LF82]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 8 no EMBL CAQ32270 . "predicted protein [Escherichia coli BL21(DE3)]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 9 no EMBL CAR03157 . "conserved hypothetical protein [Escherichia coli S88]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 10 no EMBL CAR08194 . "conserved hypothetical protein [Escherichia coli ED1a]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 11 no EMBL CAR13281 . "conserved hypothetical protein [Escherichia coli UMN026]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 12 no GB AAC74866 . "uncharacterized protein b1796 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 13 no GB AAG56785 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 14 no GB AAN80661 . "Hypothetical protein yoaG [Escherichia coli CFT073]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 15 no GB AAZ88076 . "conserved hypothetical protein [Shigella sonnei Ss046]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 16 no GB ABB61817 . "conserved hypothetical protein [Shigella dysenteriae Sd197]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 17 no REF NP_288232 . "hypothetical protein Z2838 [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 18 no REF NP_310532 . "hypothetical protein ECs2505 [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 19 no REF NP_416310 . "uncharacterized protein b1796 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 20 no REF NP_754096 . "hypothetical protein c2202 [Escherichia coli CFT073]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 21 no REF WP_000513729 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 60 98.33 100.00 5.03e-34 . . . . 5621 1 22 no SP P64496 . "RecName: Full=Protein YoaG [Escherichia coli K-12]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 23 no SP P64497 . "RecName: Full=Protein YoaG [Escherichia coli CFT073]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 24 no SP P64498 . "RecName: Full=Protein YoaG [Escherichia coli O157:H7]" . . . . . 100.00 60 100.00 100.00 4.09e-34 . . . . 5621 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID yoag_ecoli common 5621 1 yoag abbreviation 5621 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5621 1 2 . GLY . 5621 1 3 . LYS . 5621 1 4 . ALA . 5621 1 5 . THR . 5621 1 6 . TYR . 5621 1 7 . THR . 5621 1 8 . VAL . 5621 1 9 . THR . 5621 1 10 . VAL . 5621 1 11 . THR . 5621 1 12 . ASN . 5621 1 13 . ASN . 5621 1 14 . SER . 5621 1 15 . ASN . 5621 1 16 . GLY . 5621 1 17 . VAL . 5621 1 18 . SER . 5621 1 19 . VAL . 5621 1 20 . ASP . 5621 1 21 . TYR . 5621 1 22 . GLU . 5621 1 23 . THR . 5621 1 24 . GLU . 5621 1 25 . THR . 5621 1 26 . PRO . 5621 1 27 . MET . 5621 1 28 . THR . 5621 1 29 . LEU . 5621 1 30 . LEU . 5621 1 31 . VAL . 5621 1 32 . PRO . 5621 1 33 . GLU . 5621 1 34 . VAL . 5621 1 35 . ALA . 5621 1 36 . ALA . 5621 1 37 . GLU . 5621 1 38 . VAL . 5621 1 39 . ILE . 5621 1 40 . LYS . 5621 1 41 . ASP . 5621 1 42 . LEU . 5621 1 43 . VAL . 5621 1 44 . ASN . 5621 1 45 . THR . 5621 1 46 . VAL . 5621 1 47 . ARG . 5621 1 48 . SER . 5621 1 49 . TYR . 5621 1 50 . ASP . 5621 1 51 . THR . 5621 1 52 . GLU . 5621 1 53 . ASN . 5621 1 54 . GLU . 5621 1 55 . HIS . 5621 1 56 . ASP . 5621 1 57 . VAL . 5621 1 58 . CYS . 5621 1 59 . GLY . 5621 1 60 . TRP . 5621 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5621 1 . GLY 2 2 5621 1 . LYS 3 3 5621 1 . ALA 4 4 5621 1 . THR 5 5 5621 1 . TYR 6 6 5621 1 . THR 7 7 5621 1 . VAL 8 8 5621 1 . THR 9 9 5621 1 . VAL 10 10 5621 1 . THR 11 11 5621 1 . ASN 12 12 5621 1 . ASN 13 13 5621 1 . SER 14 14 5621 1 . ASN 15 15 5621 1 . GLY 16 16 5621 1 . VAL 17 17 5621 1 . SER 18 18 5621 1 . VAL 19 19 5621 1 . ASP 20 20 5621 1 . TYR 21 21 5621 1 . GLU 22 22 5621 1 . THR 23 23 5621 1 . GLU 24 24 5621 1 . THR 25 25 5621 1 . PRO 26 26 5621 1 . MET 27 27 5621 1 . THR 28 28 5621 1 . LEU 29 29 5621 1 . LEU 30 30 5621 1 . VAL 31 31 5621 1 . PRO 32 32 5621 1 . GLU 33 33 5621 1 . VAL 34 34 5621 1 . ALA 35 35 5621 1 . ALA 36 36 5621 1 . GLU 37 37 5621 1 . VAL 38 38 5621 1 . ILE 39 39 5621 1 . LYS 40 40 5621 1 . ASP 41 41 5621 1 . LEU 42 42 5621 1 . VAL 43 43 5621 1 . ASN 44 44 5621 1 . THR 45 45 5621 1 . VAL 46 46 5621 1 . ARG 47 47 5621 1 . SER 48 48 5621 1 . TYR 49 49 5621 1 . ASP 50 50 5621 1 . THR 51 51 5621 1 . GLU 52 52 5621 1 . ASN 53 53 5621 1 . GLU 54 54 5621 1 . HIS 55 55 5621 1 . ASP 56 56 5621 1 . VAL 57 57 5621 1 . CYS 58 58 5621 1 . GLY 59 59 5621 1 . TRP 60 60 5621 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 5621 _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 $yoag . 562 . . 'Escherichia coli' 'Escherichia coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5621 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 5621 _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 $yoag . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5621 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 yoag_ecoli '[U-13C; U-15N]' . . 1 $yoag . . 1.0 . . mM . . . . 5621 1 2 NaCl . . . . . . . 450 . . mM . . . . 5621 1 3 Na2PO4 . . . . . . . 25 . . mM . . . . 5621 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_set_1 _Sample_condition_list.Entry_ID 5621 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.2 na 5621 1 temperature 298 1 K 5621 1 'ionic strength' 0.45 . M 5621 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5621 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 5621 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5621 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5621 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5621 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5621 _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 NMR_spectrometer_1 Varian INOVA . 500 . . . 5621 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 5621 1 3 NMR_spectrometer_3 Varian INOVA . 800 . . . 5621 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 5621 _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 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 2 '13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 3 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 4 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 5 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 6 CC(CO)NH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 7 HCC(CO)NH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 8 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 9 '15N-edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 10 '13C-edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5621 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5621 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5621 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5621 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5621 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5621 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5621 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CC(CO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5621 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCC(CO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5621 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5621 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '15N-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5621 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '13C-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5621 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5621 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5621 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5621 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5621 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; The yoag_ecoli is a symmetrical homodimer. The shifts provided are shifts of the monomer (subunit 1). ; _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 '15N HSQC' 1 $sample_1 . 5621 1 2 '13C HSQC' 1 $sample_1 . 5621 1 3 HNCO 1 $sample_1 . 5621 1 4 CBCA(CO)NH 1 $sample_1 . 5621 1 5 HNCACB 1 $sample_1 . 5621 1 6 CC(CO)NH-TOCSY 1 $sample_1 . 5621 1 7 HCC(CO)NH-TOCSY 1 $sample_1 . 5621 1 8 HCCH-TOCSY 1 $sample_1 . 5621 1 9 '15N-edited NOESY' 1 $sample_1 . 5621 1 10 '13C-edited NOESY' 1 $sample_1 . 5621 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 1 1 MET N N 15 121.3 0.5 . 1 . . . . . . . . 5621 1 2 . 1 1 1 1 MET H H 1 8.32 0.02 . 1 . . . . . . . . 5621 1 3 . 1 1 1 1 MET CA C 13 55.3 0.5 . 1 . . . . . . . . 5621 1 4 . 1 1 1 1 MET HA H 1 4.53 0.02 . 1 . . . . . . . . 5621 1 5 . 1 1 1 1 MET CB C 13 32.0 0.5 . 1 . . . . . . . . 5621 1 6 . 1 1 1 1 MET HB2 H 1 2.53 0.02 . 2 . . . . . . . . 5621 1 7 . 1 1 1 1 MET HB3 H 1 2.46 0.02 . 2 . . . . . . . . 5621 1 8 . 1 1 1 1 MET CG C 13 32.9 0.5 . 1 . . . . . . . . 5621 1 9 . 1 1 1 1 MET HG2 H 1 2.12 0.02 . 2 . . . . . . . . 5621 1 10 . 1 1 1 1 MET HG3 H 1 1.98 0.02 . 2 . . . . . . . . 5621 1 11 . 1 1 1 1 MET HE1 H 1 2.09 0.02 . 1 . . . . . . . . 5621 1 12 . 1 1 1 1 MET HE2 H 1 2.09 0.02 . 1 . . . . . . . . 5621 1 13 . 1 1 1 1 MET HE3 H 1 2.09 0.02 . 1 . . . . . . . . 5621 1 14 . 1 1 1 1 MET CE C 13 16.9 0.5 . 1 . . . . . . . . 5621 1 15 . 1 1 2 2 GLY N N 15 110.1 0.5 . 1 . . . . . . . . 5621 1 16 . 1 1 2 2 GLY H H 1 8.41 0.02 . 1 . . . . . . . . 5621 1 17 . 1 1 2 2 GLY CA C 13 45.4 0.5 . 1 . . . . . . . . 5621 1 18 . 1 1 2 2 GLY HA2 H 1 4.06 0.02 . 1 . . . . . . . . 5621 1 19 . 1 1 2 2 GLY HA3 H 1 4.06 0.02 . 1 . . . . . . . . 5621 1 20 . 1 1 3 3 LYS N N 15 120.9 0.5 . 1 . . . . . . . . 5621 1 21 . 1 1 3 3 LYS H H 1 7.90 0.02 . 1 . . . . . . . . 5621 1 22 . 1 1 3 3 LYS CA C 13 55.9 0.5 . 1 . . . . . . . . 5621 1 23 . 1 1 3 3 LYS HA H 1 4.41 0.02 . 1 . . . . . . . . 5621 1 24 . 1 1 3 3 LYS CB C 13 34.2 0.5 . 1 . . . . . . . . 5621 1 25 . 1 1 3 3 LYS HB2 H 1 1.80 0.02 . 2 . . . . . . . . 5621 1 26 . 1 1 3 3 LYS HB3 H 1 1.68 0.02 . 2 . . . . . . . . 5621 1 27 . 1 1 3 3 LYS CG C 13 24.5 0.5 . 1 . . . . . . . . 5621 1 28 . 1 1 3 3 LYS HG2 H 1 1.45 0.02 . 2 . . . . . . . . 5621 1 29 . 1 1 3 3 LYS HG3 H 1 1.39 0.02 . 2 . . . . . . . . 5621 1 30 . 1 1 3 3 LYS CD C 13 29.2 0.5 . 1 . . . . . . . . 5621 1 31 . 1 1 3 3 LYS HD2 H 1 1.66 0.02 . 1 . . . . . . . . 5621 1 32 . 1 1 3 3 LYS HD3 H 1 1.66 0.02 . 1 . . . . . . . . 5621 1 33 . 1 1 3 3 LYS CE C 13 41.9 0.5 . 1 . . . . . . . . 5621 1 34 . 1 1 3 3 LYS HE2 H 1 2.92 0.02 . 1 . . . . . . . . 5621 1 35 . 1 1 3 3 LYS HE3 H 1 2.92 0.02 . 1 . . . . . . . . 5621 1 36 . 1 1 4 4 ALA N N 15 126.1 0.5 . 1 . . . . . . . . 5621 1 37 . 1 1 4 4 ALA H H 1 8.39 0.02 . 1 . . . . . . . . 5621 1 38 . 1 1 4 4 ALA CA C 13 51.6 0.5 . 1 . . . . . . . . 5621 1 39 . 1 1 4 4 ALA HA H 1 4.62 0.02 . 1 . . . . . . . . 5621 1 40 . 1 1 4 4 ALA HB1 H 1 1.37 0.02 . 1 . . . . . . . . 5621 1 41 . 1 1 4 4 ALA HB2 H 1 1.37 0.02 . 1 . . . . . . . . 5621 1 42 . 1 1 4 4 ALA HB3 H 1 1.37 0.02 . 1 . . . . . . . . 5621 1 43 . 1 1 4 4 ALA CB C 13 17.8 0.5 . 1 . . . . . . . . 5621 1 44 . 1 1 5 5 THR N N 15 110.7 0.5 . 1 . . . . . . . . 5621 1 45 . 1 1 5 5 THR H H 1 8.06 0.02 . 1 . . . . . . . . 5621 1 46 . 1 1 5 5 THR CA C 13 59.6 0.5 . 1 . . . . . . . . 5621 1 47 . 1 1 5 5 THR HA H 1 5.02 0.02 . 1 . . . . . . . . 5621 1 48 . 1 1 5 5 THR CB C 13 72.1 0.5 . 1 . . . . . . . . 5621 1 49 . 1 1 5 5 THR HB H 1 4.26 0.02 . 1 . . . . . . . . 5621 1 50 . 1 1 5 5 THR HG21 H 1 1.08 0.02 . 1 . . . . . . . . 5621 1 51 . 1 1 5 5 THR HG22 H 1 1.08 0.02 . 1 . . . . . . . . 5621 1 52 . 1 1 5 5 THR HG23 H 1 1.08 0.02 . 1 . . . . . . . . 5621 1 53 . 1 1 5 5 THR CG2 C 13 22.2 0.5 . 1 . . . . . . . . 5621 1 54 . 1 1 6 6 TYR N N 15 119.5 0.5 . 1 . . . . . . . . 5621 1 55 . 1 1 6 6 TYR H H 1 8.86 0.02 . 1 . . . . . . . . 5621 1 56 . 1 1 6 6 TYR CA C 13 55.3 0.5 . 1 . . . . . . . . 5621 1 57 . 1 1 6 6 TYR HA H 1 5.92 0.02 . 1 . . . . . . . . 5621 1 58 . 1 1 6 6 TYR CB C 13 41.9 0.5 . 1 . . . . . . . . 5621 1 59 . 1 1 6 6 TYR HB2 H 1 2.93 0.02 . 2 . . . . . . . . 5621 1 60 . 1 1 6 6 TYR HB3 H 1 2.76 0.02 . 2 . . . . . . . . 5621 1 61 . 1 1 6 6 TYR HD1 H 1 6.96 0.02 . 1 . . . . . . . . 5621 1 62 . 1 1 6 6 TYR HD2 H 1 6.96 0.02 . 1 . . . . . . . . 5621 1 63 . 1 1 6 6 TYR HE1 H 1 6.68 0.02 . 1 . . . . . . . . 5621 1 64 . 1 1 6 6 TYR HE2 H 1 6.68 0.02 . 1 . . . . . . . . 5621 1 65 . 1 1 7 7 THR N N 15 116.3 0.5 . 1 . . . . . . . . 5621 1 66 . 1 1 7 7 THR H H 1 9.21 0.02 . 1 . . . . . . . . 5621 1 67 . 1 1 7 7 THR CA C 13 61.5 0.5 . 1 . . . . . . . . 5621 1 68 . 1 1 7 7 THR HA H 1 5.43 0.02 . 1 . . . . . . . . 5621 1 69 . 1 1 7 7 THR CB C 13 71.4 0.5 . 1 . . . . . . . . 5621 1 70 . 1 1 7 7 THR HB H 1 3.89 0.02 . 1 . . . . . . . . 5621 1 71 . 1 1 7 7 THR HG21 H 1 1.18 0.02 . 1 . . . . . . . . 5621 1 72 . 1 1 7 7 THR HG22 H 1 1.18 0.02 . 1 . . . . . . . . 5621 1 73 . 1 1 7 7 THR HG23 H 1 1.18 0.02 . 1 . . . . . . . . 5621 1 74 . 1 1 7 7 THR CG2 C 13 22.9 0.5 . 1 . . . . . . . . 5621 1 75 . 1 1 8 8 VAL N N 15 129.7 0.5 . 1 . . . . . . . . 5621 1 76 . 1 1 8 8 VAL H H 1 9.94 0.02 . 1 . . . . . . . . 5621 1 77 . 1 1 8 8 VAL CA C 13 60.9 0.5 . 1 . . . . . . . . 5621 1 78 . 1 1 8 8 VAL HA H 1 5.09 0.02 . 1 . . . . . . . . 5621 1 79 . 1 1 8 8 VAL CB C 13 33.7 0.5 . 1 . . . . . . . . 5621 1 80 . 1 1 8 8 VAL HB H 1 2.26 0.02 . 1 . . . . . . . . 5621 1 81 . 1 1 8 8 VAL HG11 H 1 1.15 0.02 . 2 . . . . . . . . 5621 1 82 . 1 1 8 8 VAL HG12 H 1 1.15 0.02 . 2 . . . . . . . . 5621 1 83 . 1 1 8 8 VAL HG13 H 1 1.15 0.02 . 2 . . . . . . . . 5621 1 84 . 1 1 8 8 VAL HG21 H 1 0.88 0.02 . 2 . . . . . . . . 5621 1 85 . 1 1 8 8 VAL HG22 H 1 0.88 0.02 . 2 . . . . . . . . 5621 1 86 . 1 1 8 8 VAL HG23 H 1 0.88 0.02 . 2 . . . . . . . . 5621 1 87 . 1 1 8 8 VAL CG1 C 13 21.4 0.5 . 1 . . . . . . . . 5621 1 88 . 1 1 8 8 VAL CG2 C 13 21.4 0.5 . 1 . . . . . . . . 5621 1 89 . 1 1 9 9 THR N N 15 124.7 0.5 . 1 . . . . . . . . 5621 1 90 . 1 1 9 9 THR H H 1 9.56 0.02 . 1 . . . . . . . . 5621 1 91 . 1 1 9 9 THR CA C 13 61.3 0.5 . 1 . . . . . . . . 5621 1 92 . 1 1 9 9 THR HA H 1 5.54 0.02 . 1 . . . . . . . . 5621 1 93 . 1 1 9 9 THR CB C 13 72.1 0.5 . 1 . . . . . . . . 5621 1 94 . 1 1 9 9 THR HB H 1 3.67 0.02 . 1 . . . . . . . . 5621 1 95 . 1 1 9 9 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . 5621 1 96 . 1 1 9 9 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . 5621 1 97 . 1 1 9 9 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . 5621 1 98 . 1 1 9 9 THR CG2 C 13 21.9 0.5 . 1 . . . . . . . . 5621 1 99 . 1 1 10 10 VAL N N 15 125.1 0.5 . 1 . . . . . . . . 5621 1 100 . 1 1 10 10 VAL H H 1 8.62 0.02 . 1 . . . . . . . . 5621 1 101 . 1 1 10 10 VAL CA C 13 61.5 0.5 . 1 . . . . . . . . 5621 1 102 . 1 1 10 10 VAL HA H 1 5.07 0.02 . 1 . . . . . . . . 5621 1 103 . 1 1 10 10 VAL CB C 13 33.9 0.5 . 1 . . . . . . . . 5621 1 104 . 1 1 10 10 VAL HB H 1 1.84 0.02 . 1 . . . . . . . . 5621 1 105 . 1 1 10 10 VAL HG11 H 1 1.10 0.02 . 2 . . . . . . . . 5621 1 106 . 1 1 10 10 VAL HG12 H 1 1.10 0.02 . 2 . . . . . . . . 5621 1 107 . 1 1 10 10 VAL HG13 H 1 1.10 0.02 . 2 . . . . . . . . 5621 1 108 . 1 1 10 10 VAL HG21 H 1 0.97 0.02 . 2 . . . . . . . . 5621 1 109 . 1 1 10 10 VAL HG22 H 1 0.97 0.02 . 2 . . . . . . . . 5621 1 110 . 1 1 10 10 VAL HG23 H 1 0.97 0.02 . 2 . . . . . . . . 5621 1 111 . 1 1 10 10 VAL CG1 C 13 23.6 0.5 . 1 . . . . . . . . 5621 1 112 . 1 1 10 10 VAL CG2 C 13 22.5 0.5 . 1 . . . . . . . . 5621 1 113 . 1 1 11 11 THR N N 15 122.8 0.5 . 1 . . . . . . . . 5621 1 114 . 1 1 11 11 THR H H 1 8.97 0.02 . 1 . . . . . . . . 5621 1 115 . 1 1 11 11 THR CA C 13 60.5 0.5 . 1 . . . . . . . . 5621 1 116 . 1 1 11 11 THR HA H 1 5.04 0.02 . 1 . . . . . . . . 5621 1 117 . 1 1 11 11 THR CB C 13 72.1 0.5 . 1 . . . . . . . . 5621 1 118 . 1 1 11 11 THR HB H 1 3.68 0.02 . 1 . . . . . . . . 5621 1 119 . 1 1 11 11 THR HG21 H 1 0.86 0.02 . 1 . . . . . . . . 5621 1 120 . 1 1 11 11 THR HG22 H 1 0.86 0.02 . 1 . . . . . . . . 5621 1 121 . 1 1 11 11 THR HG23 H 1 0.86 0.02 . 1 . . . . . . . . 5621 1 122 . 1 1 11 11 THR CG2 C 13 21.0 0.5 . 1 . . . . . . . . 5621 1 123 . 1 1 12 12 ASN N N 15 123.2 0.5 . 1 . . . . . . . . 5621 1 124 . 1 1 12 12 ASN H H 1 8.78 0.02 . 1 . . . . . . . . 5621 1 125 . 1 1 12 12 ASN CA C 13 51.2 0.5 . 1 . . . . . . . . 5621 1 126 . 1 1 12 12 ASN HA H 1 4.16 0.02 . 1 . . . . . . . . 5621 1 127 . 1 1 12 12 ASN CB C 13 37.6 0.5 . 1 . . . . . . . . 5621 1 128 . 1 1 12 12 ASN HB2 H 1 3.61 0.02 . 1 . . . . . . . . 5621 1 129 . 1 1 12 12 ASN HB3 H 1 3.61 0.02 . 1 . . . . . . . . 5621 1 130 . 1 1 12 12 ASN ND2 N 15 113.1 0.5 . 1 . . . . . . . . 5621 1 131 . 1 1 12 12 ASN HD21 H 1 7.70 0.02 . 2 . . . . . . . . 5621 1 132 . 1 1 12 12 ASN HD22 H 1 7.22 0.02 . 2 . . . . . . . . 5621 1 133 . 1 1 13 13 ASN N N 15 121.9 0.5 . 1 . . . . . . . . 5621 1 134 . 1 1 13 13 ASN H H 1 8.74 0.02 . 1 . . . . . . . . 5621 1 135 . 1 1 13 13 ASN CA C 13 55.9 0.5 . 1 . . . . . . . . 5621 1 136 . 1 1 13 13 ASN HA H 1 4.58 0.02 . 1 . . . . . . . . 5621 1 137 . 1 1 13 13 ASN CB C 13 38.5 0.5 . 1 . . . . . . . . 5621 1 138 . 1 1 13 13 ASN HB2 H 1 2.90 0.02 . 2 . . . . . . . . 5621 1 139 . 1 1 13 13 ASN HB3 H 1 2.78 0.02 . 2 . . . . . . . . 5621 1 140 . 1 1 13 13 ASN ND2 N 15 117.2 0.5 . 1 . . . . . . . . 5621 1 141 . 1 1 13 13 ASN HD21 H 1 7.83 0.02 . 2 . . . . . . . . 5621 1 142 . 1 1 13 13 ASN HD22 H 1 7.61 0.02 . 2 . . . . . . . . 5621 1 143 . 1 1 14 14 SER N N 15 115.8 0.5 . 1 . . . . . . . . 5621 1 144 . 1 1 14 14 SER H H 1 8.78 0.02 . 1 . . . . . . . . 5621 1 145 . 1 1 14 14 SER CA C 13 60.9 0.5 . 1 . . . . . . . . 5621 1 146 . 1 1 14 14 SER HA H 1 4.33 0.02 . 1 . . . . . . . . 5621 1 147 . 1 1 14 14 SER CB C 13 63.3 0.5 . 1 . . . . . . . . 5621 1 148 . 1 1 14 14 SER HB2 H 1 4.00 0.02 . 1 . . . . . . . . 5621 1 149 . 1 1 14 14 SER HB3 H 1 4.00 0.02 . 1 . . . . . . . . 5621 1 150 . 1 1 15 15 ASN N N 15 114.9 0.5 . 1 . . . . . . . . 5621 1 151 . 1 1 15 15 ASN H H 1 6.87 0.02 . 1 . . . . . . . . 5621 1 152 . 1 1 15 15 ASN CA C 13 52.0 0.5 . 1 . . . . . . . . 5621 1 153 . 1 1 15 15 ASN HA H 1 4.76 0.02 . 1 . . . . . . . . 5621 1 154 . 1 1 15 15 ASN CB C 13 39.3 0.5 . 1 . . . . . . . . 5621 1 155 . 1 1 15 15 ASN HB2 H 1 3.11 0.02 . 2 . . . . . . . . 5621 1 156 . 1 1 15 15 ASN HB3 H 1 2.72 0.02 . 2 . . . . . . . . 5621 1 157 . 1 1 15 15 ASN ND2 N 15 108.4 0.5 . 1 . . . . . . . . 5621 1 158 . 1 1 15 15 ASN HD21 H 1 7.31 0.02 . 2 . . . . . . . . 5621 1 159 . 1 1 15 15 ASN HD22 H 1 7.02 0.02 . 2 . . . . . . . . 5621 1 160 . 1 1 16 16 GLY N N 15 109.8 0.5 . 1 . . . . . . . . 5621 1 161 . 1 1 16 16 GLY H H 1 8.44 0.02 . 1 . . . . . . . . 5621 1 162 . 1 1 16 16 GLY CA C 13 45.8 0.5 . 1 . . . . . . . . 5621 1 163 . 1 1 16 16 GLY HA2 H 1 4.00 0.02 . 2 . . . . . . . . 5621 1 164 . 1 1 16 16 GLY HA3 H 1 3.58 0.02 . 2 . . . . . . . . 5621 1 165 . 1 1 17 17 VAL N N 15 123.6 0.5 . 1 . . . . . . . . 5621 1 166 . 1 1 17 17 VAL H H 1 7.91 0.02 . 1 . . . . . . . . 5621 1 167 . 1 1 17 17 VAL CA C 13 64.1 0.5 . 1 . . . . . . . . 5621 1 168 . 1 1 17 17 VAL HA H 1 3.67 0.02 . 1 . . . . . . . . 5621 1 169 . 1 1 17 17 VAL CB C 13 31.3 0.5 . 1 . . . . . . . . 5621 1 170 . 1 1 17 17 VAL HB H 1 1.89 0.02 . 1 . . . . . . . . 5621 1 171 . 1 1 17 17 VAL HG11 H 1 0.57 0.02 . 2 . . . . . . . . 5621 1 172 . 1 1 17 17 VAL HG12 H 1 0.57 0.02 . 2 . . . . . . . . 5621 1 173 . 1 1 17 17 VAL HG13 H 1 0.57 0.02 . 2 . . . . . . . . 5621 1 174 . 1 1 17 17 VAL HG21 H 1 0.65 0.02 . 2 . . . . . . . . 5621 1 175 . 1 1 17 17 VAL HG22 H 1 0.65 0.02 . 2 . . . . . . . . 5621 1 176 . 1 1 17 17 VAL HG23 H 1 0.65 0.02 . 2 . . . . . . . . 5621 1 177 . 1 1 17 17 VAL CG1 C 13 21.9 0.5 . 1 . . . . . . . . 5621 1 178 . 1 1 17 17 VAL CG2 C 13 21.4 0.5 . 1 . . . . . . . . 5621 1 179 . 1 1 18 18 SER N N 15 120.6 0.5 . 1 . . . . . . . . 5621 1 180 . 1 1 18 18 SER H H 1 8.04 0.02 . 1 . . . . . . . . 5621 1 181 . 1 1 18 18 SER CA C 13 56.4 0.5 . 1 . . . . . . . . 5621 1 182 . 1 1 18 18 SER HA H 1 5.70 0.02 . 1 . . . . . . . . 5621 1 183 . 1 1 18 18 SER CB C 13 66.7 0.5 . 1 . . . . . . . . 5621 1 184 . 1 1 18 18 SER HB2 H 1 3.51 0.02 . 2 . . . . . . . . 5621 1 185 . 1 1 18 18 SER HB3 H 1 3.36 0.02 . 2 . . . . . . . . 5621 1 186 . 1 1 19 19 VAL N N 15 121.4 0.5 . 1 . . . . . . . . 5621 1 187 . 1 1 19 19 VAL H H 1 8.45 0.02 . 1 . . . . . . . . 5621 1 188 . 1 1 19 19 VAL CA C 13 60.9 0.5 . 1 . . . . . . . . 5621 1 189 . 1 1 19 19 VAL HA H 1 4.52 0.02 . 1 . . . . . . . . 5621 1 190 . 1 1 19 19 VAL CB C 13 35.2 0.5 . 1 . . . . . . . . 5621 1 191 . 1 1 19 19 VAL HB H 1 2.00 0.02 . 1 . . . . . . . . 5621 1 192 . 1 1 19 19 VAL HG11 H 1 1.13 0.02 . 2 . . . . . . . . 5621 1 193 . 1 1 19 19 VAL HG12 H 1 1.13 0.02 . 2 . . . . . . . . 5621 1 194 . 1 1 19 19 VAL HG13 H 1 1.13 0.02 . 2 . . . . . . . . 5621 1 195 . 1 1 19 19 VAL HG21 H 1 1.03 0.02 . 2 . . . . . . . . 5621 1 196 . 1 1 19 19 VAL HG22 H 1 1.03 0.02 . 2 . . . . . . . . 5621 1 197 . 1 1 19 19 VAL HG23 H 1 1.03 0.02 . 2 . . . . . . . . 5621 1 198 . 1 1 19 19 VAL CG1 C 13 22.1 0.5 . 1 . . . . . . . . 5621 1 199 . 1 1 19 19 VAL CG2 C 13 21.9 0.5 . 1 . . . . . . . . 5621 1 200 . 1 1 20 20 ASP N N 15 122.4 0.5 . 1 . . . . . . . . 5621 1 201 . 1 1 20 20 ASP H H 1 8.18 0.02 . 1 . . . . . . . . 5621 1 202 . 1 1 20 20 ASP CA C 13 52.9 0.5 . 1 . . . . . . . . 5621 1 203 . 1 1 20 20 ASP HA H 1 5.79 0.02 . 1 . . . . . . . . 5621 1 204 . 1 1 20 20 ASP CB C 13 45.4 0.5 . 1 . . . . . . . . 5621 1 205 . 1 1 20 20 ASP HB2 H 1 2.64 0.02 . 2 . . . . . . . . 5621 1 206 . 1 1 20 20 ASP HB3 H 1 2.51 0.02 . 2 . . . . . . . . 5621 1 207 . 1 1 21 21 TYR N N 15 122.7 0.5 . 1 . . . . . . . . 5621 1 208 . 1 1 21 21 TYR H H 1 9.52 0.02 . 1 . . . . . . . . 5621 1 209 . 1 1 21 21 TYR CA C 13 57.5 0.5 . 1 . . . . . . . . 5621 1 210 . 1 1 21 21 TYR HA H 1 4.82 0.02 . 1 . . . . . . . . 5621 1 211 . 1 1 21 21 TYR CB C 13 42.6 0.5 . 1 . . . . . . . . 5621 1 212 . 1 1 21 21 TYR HB2 H 1 3.19 0.02 . 2 . . . . . . . . 5621 1 213 . 1 1 21 21 TYR HB3 H 1 2.86 0.02 . 2 . . . . . . . . 5621 1 214 . 1 1 21 21 TYR HD1 H 1 7.07 0.02 . 1 . . . . . . . . 5621 1 215 . 1 1 21 21 TYR HD2 H 1 7.07 0.02 . 1 . . . . . . . . 5621 1 216 . 1 1 21 21 TYR HE1 H 1 6.72 0.02 . 1 . . . . . . . . 5621 1 217 . 1 1 21 21 TYR HE2 H 1 6.72 0.02 . 1 . . . . . . . . 5621 1 218 . 1 1 22 22 GLU N N 15 129.7 0.5 . 1 . . . . . . . . 5621 1 219 . 1 1 22 22 GLU H H 1 8.24 0.02 . 1 . . . . . . . . 5621 1 220 . 1 1 22 22 GLU CA C 13 54.2 0.5 . 1 . . . . . . . . 5621 1 221 . 1 1 22 22 GLU HA H 1 5.30 0.02 . 1 . . . . . . . . 5621 1 222 . 1 1 22 22 GLU CB C 13 32.6 0.5 . 1 . . . . . . . . 5621 1 223 . 1 1 22 22 GLU HB2 H 1 1.84 0.02 . 2 . . . . . . . . 5621 1 224 . 1 1 22 22 GLU HB3 H 1 1.76 0.02 . 2 . . . . . . . . 5621 1 225 . 1 1 22 22 GLU CG C 13 36.1 0.5 . 1 . . . . . . . . 5621 1 226 . 1 1 22 22 GLU HG2 H 1 2.19 0.02 . 2 . . . . . . . . 5621 1 227 . 1 1 22 22 GLU HG3 H 1 2.01 0.02 . 2 . . . . . . . . 5621 1 228 . 1 1 23 23 THR N N 15 116.8 0.5 . 1 . . . . . . . . 5621 1 229 . 1 1 23 23 THR H H 1 8.96 0.02 . 1 . . . . . . . . 5621 1 230 . 1 1 23 23 THR CA C 13 58.3 0.5 . 1 . . . . . . . . 5621 1 231 . 1 1 23 23 THR HA H 1 4.88 0.02 . 1 . . . . . . . . 5621 1 232 . 1 1 23 23 THR CB C 13 69.5 0.5 . 1 . . . . . . . . 5621 1 233 . 1 1 23 23 THR HB H 1 4.03 0.02 . 1 . . . . . . . . 5621 1 234 . 1 1 23 23 THR HG21 H 1 1.16 0.02 . 1 . . . . . . . . 5621 1 235 . 1 1 23 23 THR HG22 H 1 1.16 0.02 . 1 . . . . . . . . 5621 1 236 . 1 1 23 23 THR HG23 H 1 1.16 0.02 . 1 . . . . . . . . 5621 1 237 . 1 1 23 23 THR CG2 C 13 18.8 0.5 . 1 . . . . . . . . 5621 1 238 . 1 1 24 24 GLU N N 15 126.2 0.5 . 1 . . . . . . . . 5621 1 239 . 1 1 24 24 GLU H H 1 8.96 0.02 . 1 . . . . . . . . 5621 1 240 . 1 1 24 24 GLU CA C 13 56.4 0.5 . 1 . . . . . . . . 5621 1 241 . 1 1 24 24 GLU HA H 1 4.73 0.02 . 1 . . . . . . . . 5621 1 242 . 1 1 24 24 GLU CB C 13 30.5 0.5 . 1 . . . . . . . . 5621 1 243 . 1 1 24 24 GLU HB2 H 1 2.26 0.02 . 2 . . . . . . . . 5621 1 244 . 1 1 24 24 GLU HB3 H 1 2.17 0.02 . 2 . . . . . . . . 5621 1 245 . 1 1 24 24 GLU CG C 13 36.5 0.5 . 1 . . . . . . . . 5621 1 246 . 1 1 24 24 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 5621 1 247 . 1 1 24 24 GLU HG3 H 1 2.38 0.02 . 1 . . . . . . . . 5621 1 248 . 1 1 25 25 THR N N 15 112.0 0.5 . 1 . . . . . . . . 5621 1 249 . 1 1 25 25 THR H H 1 8.79 0.02 . 1 . . . . . . . . 5621 1 250 . 1 1 25 25 THR CA C 13 57.0 0.5 . 1 . . . . . . . . 5621 1 251 . 1 1 25 25 THR HA H 1 4.93 0.02 . 1 . . . . . . . . 5621 1 252 . 1 1 25 25 THR CB C 13 69.1 0.5 . 1 . . . . . . . . 5621 1 253 . 1 1 25 25 THR HB H 1 4.37 0.02 . 1 . . . . . . . . 5621 1 254 . 1 1 25 25 THR HG21 H 1 1.19 0.02 . 1 . . . . . . . . 5621 1 255 . 1 1 25 25 THR HG22 H 1 1.19 0.02 . 1 . . . . . . . . 5621 1 256 . 1 1 25 25 THR HG23 H 1 1.19 0.02 . 1 . . . . . . . . 5621 1 257 . 1 1 25 25 THR CG2 C 13 21.0 0.5 . 1 . . . . . . . . 5621 1 258 . 1 1 26 26 PRO CD C 13 50.7 0.5 . 1 . . . . . . . . 5621 1 259 . 1 1 26 26 PRO CA C 13 64.6 0.5 . 1 . . . . . . . . 5621 1 260 . 1 1 26 26 PRO HA H 1 3.85 0.02 . 1 . . . . . . . . 5621 1 261 . 1 1 26 26 PRO CB C 13 31.3 0.5 . 1 . . . . . . . . 5621 1 262 . 1 1 26 26 PRO HB2 H 1 1.09 0.02 . 1 . . . . . . . . 5621 1 263 . 1 1 26 26 PRO HB3 H 1 1.09 0.02 . 1 . . . . . . . . 5621 1 264 . 1 1 26 26 PRO CG C 13 27.5 0.5 . 1 . . . . . . . . 5621 1 265 . 1 1 26 26 PRO HG2 H 1 1.48 0.02 . 2 . . . . . . . . 5621 1 266 . 1 1 26 26 PRO HG3 H 1 1.35 0.02 . 2 . . . . . . . . 5621 1 267 . 1 1 26 26 PRO HD2 H 1 3.65 0.02 . 2 . . . . . . . . 5621 1 268 . 1 1 26 26 PRO HD3 H 1 3.21 0.02 . 2 . . . . . . . . 5621 1 269 . 1 1 27 27 MET N N 15 114.0 0.5 . 1 . . . . . . . . 5621 1 270 . 1 1 27 27 MET H H 1 8.51 0.02 . 1 . . . . . . . . 5621 1 271 . 1 1 27 27 MET CA C 13 57.2 0.5 . 1 . . . . . . . . 5621 1 272 . 1 1 27 27 MET HA H 1 4.26 0.02 . 1 . . . . . . . . 5621 1 273 . 1 1 27 27 MET CB C 13 30.5 0.5 . 1 . . . . . . . . 5621 1 274 . 1 1 27 27 MET HB2 H 1 2.05 0.02 . 2 . . . . . . . . 5621 1 275 . 1 1 27 27 MET HB3 H 1 1.97 0.02 . 2 . . . . . . . . 5621 1 276 . 1 1 27 27 MET CG C 13 32.8 0.5 . 1 . . . . . . . . 5621 1 277 . 1 1 27 27 MET HG2 H 1 2.67 0.02 . 2 . . . . . . . . 5621 1 278 . 1 1 27 27 MET HG3 H 1 2.41 0.02 . 2 . . . . . . . . 5621 1 279 . 1 1 27 27 MET HE1 H 1 1.97 0.02 . 1 . . . . . . . . 5621 1 280 . 1 1 27 27 MET HE2 H 1 1.97 0.02 . 1 . . . . . . . . 5621 1 281 . 1 1 27 27 MET HE3 H 1 1.97 0.02 . 1 . . . . . . . . 5621 1 282 . 1 1 27 27 MET CE C 13 17.5 0.5 . 1 . . . . . . . . 5621 1 283 . 1 1 28 28 THR N N 15 113.5 0.5 . 1 . . . . . . . . 5621 1 284 . 1 1 28 28 THR H H 1 8.18 0.02 . 1 . . . . . . . . 5621 1 285 . 1 1 28 28 THR CA C 13 64.6 0.5 . 1 . . . . . . . . 5621 1 286 . 1 1 28 28 THR HA H 1 4.17 0.02 . 1 . . . . . . . . 5621 1 287 . 1 1 28 28 THR CB C 13 68.9 0.5 . 1 . . . . . . . . 5621 1 288 . 1 1 28 28 THR HB H 1 4.43 0.02 . 1 . . . . . . . . 5621 1 289 . 1 1 28 28 THR HG21 H 1 1.42 0.02 . 1 . . . . . . . . 5621 1 290 . 1 1 28 28 THR HG22 H 1 1.42 0.02 . 1 . . . . . . . . 5621 1 291 . 1 1 28 28 THR HG23 H 1 1.42 0.02 . 1 . . . . . . . . 5621 1 292 . 1 1 28 28 THR CG2 C 13 22.5 0.5 . 1 . . . . . . . . 5621 1 293 . 1 1 29 29 LEU N N 15 117.8 0.5 . 1 . . . . . . . . 5621 1 294 . 1 1 29 29 LEU H H 1 7.59 0.02 . 1 . . . . . . . . 5621 1 295 . 1 1 29 29 LEU CA C 13 55.9 0.5 . 1 . . . . . . . . 5621 1 296 . 1 1 29 29 LEU HA H 1 4.00 0.02 . 1 . . . . . . . . 5621 1 297 . 1 1 29 29 LEU CB C 13 40.8 0.5 . 1 . . . . . . . . 5621 1 298 . 1 1 29 29 LEU HB2 H 1 2.05 0.02 . 2 . . . . . . . . 5621 1 299 . 1 1 29 29 LEU HB3 H 1 1.48 0.02 . 2 . . . . . . . . 5621 1 300 . 1 1 29 29 LEU CG C 13 27.0 0.5 . 1 . . . . . . . . 5621 1 301 . 1 1 29 29 LEU HG H 1 1.89 0.02 . 1 . . . . . . . . 5621 1 302 . 1 1 29 29 LEU HD11 H 1 1.13 0.02 . 2 . . . . . . . . 5621 1 303 . 1 1 29 29 LEU HD12 H 1 1.13 0.02 . 2 . . . . . . . . 5621 1 304 . 1 1 29 29 LEU HD13 H 1 1.13 0.02 . 2 . . . . . . . . 5621 1 305 . 1 1 29 29 LEU HD21 H 1 0.91 0.02 . 2 . . . . . . . . 5621 1 306 . 1 1 29 29 LEU HD22 H 1 0.91 0.02 . 2 . . . . . . . . 5621 1 307 . 1 1 29 29 LEU HD23 H 1 0.91 0.02 . 2 . . . . . . . . 5621 1 308 . 1 1 29 29 LEU CD1 C 13 25.3 0.5 . 1 . . . . . . . . 5621 1 309 . 1 1 29 29 LEU CD2 C 13 25.5 0.5 . 1 . . . . . . . . 5621 1 310 . 1 1 30 30 LEU N N 15 113.2 0.5 . 1 . . . . . . . . 5621 1 311 . 1 1 30 30 LEU H H 1 7.14 0.02 . 1 . . . . . . . . 5621 1 312 . 1 1 30 30 LEU CA C 13 54.2 0.5 . 1 . . . . . . . . 5621 1 313 . 1 1 30 30 LEU HA H 1 4.23 0.02 . 1 . . . . . . . . 5621 1 314 . 1 1 30 30 LEU CB C 13 40.8 0.5 . 1 . . . . . . . . 5621 1 315 . 1 1 30 30 LEU HB2 H 1 1.89 0.02 . 2 . . . . . . . . 5621 1 316 . 1 1 30 30 LEU HB3 H 1 1.78 0.02 . 2 . . . . . . . . 5621 1 317 . 1 1 30 30 LEU CG C 13 27.7 0.5 . 1 . . . . . . . . 5621 1 318 . 1 1 30 30 LEU HG H 1 1.63 0.02 . 1 . . . . . . . . 5621 1 319 . 1 1 30 30 LEU HD11 H 1 1.04 0.02 . 2 . . . . . . . . 5621 1 320 . 1 1 30 30 LEU HD12 H 1 1.04 0.02 . 2 . . . . . . . . 5621 1 321 . 1 1 30 30 LEU HD13 H 1 1.04 0.02 . 2 . . . . . . . . 5621 1 322 . 1 1 30 30 LEU HD21 H 1 0.90 0.02 . 2 . . . . . . . . 5621 1 323 . 1 1 30 30 LEU HD22 H 1 0.90 0.02 . 2 . . . . . . . . 5621 1 324 . 1 1 30 30 LEU HD23 H 1 0.90 0.02 . 2 . . . . . . . . 5621 1 325 . 1 1 30 30 LEU CD1 C 13 25.5 0.5 . 1 . . . . . . . . 5621 1 326 . 1 1 30 30 LEU CD2 C 13 23.1 0.5 . 1 . . . . . . . . 5621 1 327 . 1 1 31 31 VAL N N 15 126.0 0.5 . 1 . . . . . . . . 5621 1 328 . 1 1 31 31 VAL H H 1 7.74 0.02 . 1 . . . . . . . . 5621 1 329 . 1 1 31 31 VAL CA C 13 60.2 0.5 . 1 . . . . . . . . 5621 1 330 . 1 1 31 31 VAL HA H 1 4.41 0.02 . 1 . . . . . . . . 5621 1 331 . 1 1 31 31 VAL CB C 13 31.4 0.5 . 1 . . . . . . . . 5621 1 332 . 1 1 31 31 VAL HB H 1 2.61 0.02 . 1 . . . . . . . . 5621 1 333 . 1 1 31 31 VAL HG11 H 1 1.18 0.02 . 2 . . . . . . . . 5621 1 334 . 1 1 31 31 VAL HG12 H 1 1.18 0.02 . 2 . . . . . . . . 5621 1 335 . 1 1 31 31 VAL HG13 H 1 1.18 0.02 . 2 . . . . . . . . 5621 1 336 . 1 1 31 31 VAL HG21 H 1 1.09 0.02 . 2 . . . . . . . . 5621 1 337 . 1 1 31 31 VAL HG22 H 1 1.09 0.02 . 2 . . . . . . . . 5621 1 338 . 1 1 31 31 VAL HG23 H 1 1.09 0.02 . 2 . . . . . . . . 5621 1 339 . 1 1 31 31 VAL CG1 C 13 21.4 0.5 . 1 . . . . . . . . 5621 1 340 . 1 1 31 31 VAL CG2 C 13 21.0 0.5 . 1 . . . . . . . . 5621 1 341 . 1 1 32 32 PRO CD C 13 51.0 0.5 . 1 . . . . . . . . 5621 1 342 . 1 1 32 32 PRO CA C 13 66.1 0.5 . 1 . . . . . . . . 5621 1 343 . 1 1 32 32 PRO HA H 1 4.21 0.02 . 1 . . . . . . . . 5621 1 344 . 1 1 32 32 PRO CB C 13 32.0 0.5 . 1 . . . . . . . . 5621 1 345 . 1 1 32 32 PRO HB2 H 1 2.30 0.02 . 2 . . . . . . . . 5621 1 346 . 1 1 32 32 PRO HB3 H 1 2.00 0.02 . 2 . . . . . . . . 5621 1 347 . 1 1 32 32 PRO CG C 13 27.3 0.5 . 1 . . . . . . . . 5621 1 348 . 1 1 32 32 PRO HG2 H 1 2.27 0.02 . 2 . . . . . . . . 5621 1 349 . 1 1 32 32 PRO HG3 H 1 2.15 0.02 . 2 . . . . . . . . 5621 1 350 . 1 1 32 32 PRO HD2 H 1 4.23 0.02 . 2 . . . . . . . . 5621 1 351 . 1 1 32 32 PRO HD3 H 1 4.00 0.02 . 2 . . . . . . . . 5621 1 352 . 1 1 33 33 GLU N N 15 114.4 0.5 . 1 . . . . . . . . 5621 1 353 . 1 1 33 33 GLU H H 1 9.10 0.02 . 1 . . . . . . . . 5621 1 354 . 1 1 33 33 GLU CA C 13 60.2 0.5 . 1 . . . . . . . . 5621 1 355 . 1 1 33 33 GLU HA H 1 4.08 0.02 . 1 . . . . . . . . 5621 1 356 . 1 1 33 33 GLU CB C 13 28.8 0.5 . 1 . . . . . . . . 5621 1 357 . 1 1 33 33 GLU HB2 H 1 2.06 0.02 . 1 . . . . . . . . 5621 1 358 . 1 1 33 33 GLU HB3 H 1 2.06 0.02 . 1 . . . . . . . . 5621 1 359 . 1 1 33 33 GLU CG C 13 36.9 0.5 . 1 . . . . . . . . 5621 1 360 . 1 1 33 33 GLU HG2 H 1 2.47 0.02 . 2 . . . . . . . . 5621 1 361 . 1 1 33 33 GLU HG3 H 1 2.35 0.02 . 2 . . . . . . . . 5621 1 362 . 1 1 34 34 VAL N N 15 121.5 0.5 . 1 . . . . . . . . 5621 1 363 . 1 1 34 34 VAL H H 1 7.37 0.02 . 1 . . . . . . . . 5621 1 364 . 1 1 34 34 VAL CA C 13 65.4 0.5 . 1 . . . . . . . . 5621 1 365 . 1 1 34 34 VAL HA H 1 3.80 0.02 . 1 . . . . . . . . 5621 1 366 . 1 1 34 34 VAL CB C 13 31.6 0.5 . 1 . . . . . . . . 5621 1 367 . 1 1 34 34 VAL HB H 1 2.60 0.02 . 1 . . . . . . . . 5621 1 368 . 1 1 34 34 VAL HG11 H 1 1.02 0.02 . 2 . . . . . . . . 5621 1 369 . 1 1 34 34 VAL HG12 H 1 1.02 0.02 . 2 . . . . . . . . 5621 1 370 . 1 1 34 34 VAL HG13 H 1 1.02 0.02 . 2 . . . . . . . . 5621 1 371 . 1 1 34 34 VAL HG21 H 1 0.81 0.02 . 2 . . . . . . . . 5621 1 372 . 1 1 34 34 VAL HG22 H 1 0.81 0.02 . 2 . . . . . . . . 5621 1 373 . 1 1 34 34 VAL HG23 H 1 0.81 0.02 . 2 . . . . . . . . 5621 1 374 . 1 1 34 34 VAL CG1 C 13 21.7 0.5 . 1 . . . . . . . . 5621 1 375 . 1 1 34 34 VAL CG2 C 13 20.6 0.5 . 1 . . . . . . . . 5621 1 376 . 1 1 35 35 ALA N N 15 120.5 0.5 . 1 . . . . . . . . 5621 1 377 . 1 1 35 35 ALA H H 1 7.85 0.02 . 1 . . . . . . . . 5621 1 378 . 1 1 35 35 ALA CA C 13 55.9 0.5 . 1 . . . . . . . . 5621 1 379 . 1 1 35 35 ALA HA H 1 3.70 0.02 . 1 . . . . . . . . 5621 1 380 . 1 1 35 35 ALA HB1 H 1 1.61 0.02 . 1 . . . . . . . . 5621 1 381 . 1 1 35 35 ALA HB2 H 1 1.61 0.02 . 1 . . . . . . . . 5621 1 382 . 1 1 35 35 ALA HB3 H 1 1.61 0.02 . 1 . . . . . . . . 5621 1 383 . 1 1 35 35 ALA CB C 13 18.8 0.5 . 1 . . . . . . . . 5621 1 384 . 1 1 36 36 ALA N N 15 114.4 0.5 . 1 . . . . . . . . 5621 1 385 . 1 1 36 36 ALA H H 1 8.41 0.02 . 1 . . . . . . . . 5621 1 386 . 1 1 36 36 ALA CA C 13 55.3 0.5 . 1 . . . . . . . . 5621 1 387 . 1 1 36 36 ALA HA H 1 3.92 0.02 . 1 . . . . . . . . 5621 1 388 . 1 1 36 36 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . 5621 1 389 . 1 1 36 36 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . 5621 1 390 . 1 1 36 36 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . 5621 1 391 . 1 1 36 36 ALA CB C 13 19.0 0.5 . 1 . . . . . . . . 5621 1 392 . 1 1 37 37 GLU N N 15 119.1 0.5 . 1 . . . . . . . . 5621 1 393 . 1 1 37 37 GLU H H 1 7.34 0.02 . 1 . . . . . . . . 5621 1 394 . 1 1 37 37 GLU CA C 13 59.2 0.5 . 1 . . . . . . . . 5621 1 395 . 1 1 37 37 GLU HA H 1 4.03 0.02 . 1 . . . . . . . . 5621 1 396 . 1 1 37 37 GLU CB C 13 29.8 0.5 . 1 . . . . . . . . 5621 1 397 . 1 1 37 37 GLU HB2 H 1 2.20 0.02 . 1 . . . . . . . . 5621 1 398 . 1 1 37 37 GLU HB3 H 1 2.20 0.02 . 1 . . . . . . . . 5621 1 399 . 1 1 37 37 GLU CG C 13 36.1 0.5 . 1 . . . . . . . . 5621 1 400 . 1 1 37 37 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 5621 1 401 . 1 1 37 37 GLU HG3 H 1 2.38 0.02 . 1 . . . . . . . . 5621 1 402 . 1 1 38 38 VAL N N 15 119.5 0.5 . 1 . . . . . . . . 5621 1 403 . 1 1 38 38 VAL H H 1 8.30 0.02 . 1 . . . . . . . . 5621 1 404 . 1 1 38 38 VAL CA C 13 65.9 0.5 . 1 . . . . . . . . 5621 1 405 . 1 1 38 38 VAL HA H 1 3.50 0.02 . 1 . . . . . . . . 5621 1 406 . 1 1 38 38 VAL CB C 13 31.6 0.5 . 1 . . . . . . . . 5621 1 407 . 1 1 38 38 VAL HB H 1 1.84 0.02 . 1 . . . . . . . . 5621 1 408 . 1 1 38 38 VAL HG11 H 1 0.50 0.02 . 2 . . . . . . . . 5621 1 409 . 1 1 38 38 VAL HG12 H 1 0.50 0.02 . 2 . . . . . . . . 5621 1 410 . 1 1 38 38 VAL HG13 H 1 0.50 0.02 . 2 . . . . . . . . 5621 1 411 . 1 1 38 38 VAL HG21 H 1 0.35 0.02 . 2 . . . . . . . . 5621 1 412 . 1 1 38 38 VAL HG22 H 1 0.35 0.02 . 2 . . . . . . . . 5621 1 413 . 1 1 38 38 VAL HG23 H 1 0.35 0.02 . 2 . . . . . . . . 5621 1 414 . 1 1 38 38 VAL CG1 C 13 22.3 0.5 . 1 . . . . . . . . 5621 1 415 . 1 1 38 38 VAL CG2 C 13 20.1 0.5 . 1 . . . . . . . . 5621 1 416 . 1 1 39 39 ILE N N 15 117.1 0.5 . 1 . . . . . . . . 5621 1 417 . 1 1 39 39 ILE H H 1 7.92 0.02 . 1 . . . . . . . . 5621 1 418 . 1 1 39 39 ILE CA C 13 61.3 0.5 . 1 . . . . . . . . 5621 1 419 . 1 1 39 39 ILE HA H 1 3.82 0.02 . 1 . . . . . . . . 5621 1 420 . 1 1 39 39 ILE CB C 13 34.8 0.5 . 1 . . . . . . . . 5621 1 421 . 1 1 39 39 ILE HB H 1 2.17 0.02 . 1 . . . . . . . . 5621 1 422 . 1 1 39 39 ILE HG21 H 1 0.96 0.02 . 1 . . . . . . . . 5621 1 423 . 1 1 39 39 ILE HG22 H 1 0.96 0.02 . 1 . . . . . . . . 5621 1 424 . 1 1 39 39 ILE HG23 H 1 0.96 0.02 . 1 . . . . . . . . 5621 1 425 . 1 1 39 39 ILE CG2 C 13 19.3 0.5 . 1 . . . . . . . . 5621 1 426 . 1 1 39 39 ILE CG1 C 13 27.5 0.5 . 1 . . . . . . . . 5621 1 427 . 1 1 39 39 ILE HG12 H 1 1.80 0.02 . 2 . . . . . . . . 5621 1 428 . 1 1 39 39 ILE HG13 H 1 1.29 0.02 . 2 . . . . . . . . 5621 1 429 . 1 1 39 39 ILE HD11 H 1 0.75 0.02 . 1 . . . . . . . . 5621 1 430 . 1 1 39 39 ILE HD12 H 1 0.75 0.02 . 1 . . . . . . . . 5621 1 431 . 1 1 39 39 ILE HD13 H 1 0.75 0.02 . 1 . . . . . . . . 5621 1 432 . 1 1 39 39 ILE CD1 C 13 8.9 0.5 . 1 . . . . . . . . 5621 1 433 . 1 1 40 40 LYS N N 15 121.3 0.5 . 1 . . . . . . . . 5621 1 434 . 1 1 40 40 LYS H H 1 8.19 0.02 . 1 . . . . . . . . 5621 1 435 . 1 1 40 40 LYS CA C 13 60.2 0.5 . 1 . . . . . . . . 5621 1 436 . 1 1 40 40 LYS HA H 1 3.78 0.02 . 1 . . . . . . . . 5621 1 437 . 1 1 40 40 LYS CB C 13 31.6 0.5 . 1 . . . . . . . . 5621 1 438 . 1 1 40 40 LYS HB2 H 1 2.10 0.02 . 2 . . . . . . . . 5621 1 439 . 1 1 40 40 LYS HB3 H 1 1.99 0.02 . 2 . . . . . . . . 5621 1 440 . 1 1 40 40 LYS CG C 13 24.3 0.5 . 1 . . . . . . . . 5621 1 441 . 1 1 40 40 LYS HG2 H 1 1.51 0.02 . 2 . . . . . . . . 5621 1 442 . 1 1 40 40 LYS HG3 H 1 1.39 0.02 . 2 . . . . . . . . 5621 1 443 . 1 1 40 40 LYS CD C 13 29.4 0.5 . 1 . . . . . . . . 5621 1 444 . 1 1 40 40 LYS HD2 H 1 1.83 0.02 . 2 . . . . . . . . 5621 1 445 . 1 1 40 40 LYS HD3 H 1 1.74 0.02 . 2 . . . . . . . . 5621 1 446 . 1 1 40 40 LYS CE C 13 41.9 0.5 . 1 . . . . . . . . 5621 1 447 . 1 1 40 40 LYS HE2 H 1 3.02 0.02 . 1 . . . . . . . . 5621 1 448 . 1 1 40 40 LYS HE3 H 1 3.02 0.02 . 1 . . . . . . . . 5621 1 449 . 1 1 41 41 ASP N N 15 117.7 0.5 . 1 . . . . . . . . 5621 1 450 . 1 1 41 41 ASP H H 1 8.03 0.02 . 1 . . . . . . . . 5621 1 451 . 1 1 41 41 ASP CA C 13 57.6 0.5 . 1 . . . . . . . . 5621 1 452 . 1 1 41 41 ASP HA H 1 4.53 0.02 . 1 . . . . . . . . 5621 1 453 . 1 1 41 41 ASP CB C 13 40.6 0.5 . 1 . . . . . . . . 5621 1 454 . 1 1 41 41 ASP HB2 H 1 2.88 0.02 . 2 . . . . . . . . 5621 1 455 . 1 1 41 41 ASP HB3 H 1 2.76 0.02 . 2 . . . . . . . . 5621 1 456 . 1 1 42 42 LEU N N 15 120.5 0.5 . 1 . . . . . . . . 5621 1 457 . 1 1 42 42 LEU H H 1 8.30 0.02 . 1 . . . . . . . . 5621 1 458 . 1 1 42 42 LEU CA C 13 58.7 0.5 . 1 . . . . . . . . 5621 1 459 . 1 1 42 42 LEU HA H 1 4.12 0.02 . 1 . . . . . . . . 5621 1 460 . 1 1 42 42 LEU CB C 13 42.1 0.5 . 1 . . . . . . . . 5621 1 461 . 1 1 42 42 LEU HB2 H 1 2.04 0.02 . 2 . . . . . . . . 5621 1 462 . 1 1 42 42 LEU HB3 H 1 1.38 0.02 . 2 . . . . . . . . 5621 1 463 . 1 1 42 42 LEU CG C 13 26.4 0.5 . 1 . . . . . . . . 5621 1 464 . 1 1 42 42 LEU HG H 1 0.87 0.02 . 1 . . . . . . . . 5621 1 465 . 1 1 42 42 LEU HD11 H 1 1.10 0.02 . 2 . . . . . . . . 5621 1 466 . 1 1 42 42 LEU HD12 H 1 1.10 0.02 . 2 . . . . . . . . 5621 1 467 . 1 1 42 42 LEU HD13 H 1 1.10 0.02 . 2 . . . . . . . . 5621 1 468 . 1 1 42 42 LEU HD21 H 1 0.90 0.02 . 2 . . . . . . . . 5621 1 469 . 1 1 42 42 LEU HD22 H 1 0.90 0.02 . 2 . . . . . . . . 5621 1 470 . 1 1 42 42 LEU HD23 H 1 0.90 0.02 . 2 . . . . . . . . 5621 1 471 . 1 1 42 42 LEU CD1 C 13 23.8 0.5 . 1 . . . . . . . . 5621 1 472 . 1 1 42 42 LEU CD2 C 13 22.5 0.5 . 1 . . . . . . . . 5621 1 473 . 1 1 43 43 VAL N N 15 119.1 0.5 . 1 . . . . . . . . 5621 1 474 . 1 1 43 43 VAL H H 1 9.21 0.02 . 1 . . . . . . . . 5621 1 475 . 1 1 43 43 VAL CA C 13 67.4 0.5 . 1 . . . . . . . . 5621 1 476 . 1 1 43 43 VAL HA H 1 3.59 0.02 . 1 . . . . . . . . 5621 1 477 . 1 1 43 43 VAL CB C 13 31.3 0.5 . 1 . . . . . . . . 5621 1 478 . 1 1 43 43 VAL HB H 1 2.21 0.02 . 1 . . . . . . . . 5621 1 479 . 1 1 43 43 VAL HG11 H 1 1.12 0.02 . 2 . . . . . . . . 5621 1 480 . 1 1 43 43 VAL HG12 H 1 1.12 0.02 . 2 . . . . . . . . 5621 1 481 . 1 1 43 43 VAL HG13 H 1 1.12 0.02 . 2 . . . . . . . . 5621 1 482 . 1 1 43 43 VAL HG21 H 1 0.91 0.02 . 2 . . . . . . . . 5621 1 483 . 1 1 43 43 VAL HG22 H 1 0.91 0.02 . 2 . . . . . . . . 5621 1 484 . 1 1 43 43 VAL HG23 H 1 0.91 0.02 . 2 . . . . . . . . 5621 1 485 . 1 1 43 43 VAL CG1 C 13 25.5 0.5 . 1 . . . . . . . . 5621 1 486 . 1 1 43 43 VAL CG2 C 13 21.3 0.5 . 1 . . . . . . . . 5621 1 487 . 1 1 44 44 ASN N N 15 117.2 0.5 . 1 . . . . . . . . 5621 1 488 . 1 1 44 44 ASN H H 1 8.75 0.02 . 1 . . . . . . . . 5621 1 489 . 1 1 44 44 ASN CA C 13 56.1 0.5 . 1 . . . . . . . . 5621 1 490 . 1 1 44 44 ASN HA H 1 4.58 0.02 . 1 . . . . . . . . 5621 1 491 . 1 1 44 44 ASN CB C 13 37.2 0.5 . 1 . . . . . . . . 5621 1 492 . 1 1 44 44 ASN HB2 H 1 3.14 0.02 . 2 . . . . . . . . 5621 1 493 . 1 1 44 44 ASN HB3 H 1 2.78 0.02 . 2 . . . . . . . . 5621 1 494 . 1 1 44 44 ASN ND2 N 15 110.3 0.5 . 1 . . . . . . . . 5621 1 495 . 1 1 44 44 ASN HD21 H 1 7.62 0.02 . 2 . . . . . . . . 5621 1 496 . 1 1 44 44 ASN HD22 H 1 6.82 0.02 . 2 . . . . . . . . 5621 1 497 . 1 1 45 45 THR N N 15 118.6 0.5 . 1 . . . . . . . . 5621 1 498 . 1 1 45 45 THR H H 1 8.24 0.02 . 1 . . . . . . . . 5621 1 499 . 1 1 45 45 THR CA C 13 67.4 0.5 . 1 . . . . . . . . 5621 1 500 . 1 1 45 45 THR HA H 1 4.09 0.02 . 1 . . . . . . . . 5621 1 501 . 1 1 45 45 THR CB C 13 68.0 0.5 . 1 . . . . . . . . 5621 1 502 . 1 1 45 45 THR HB H 1 4.50 0.02 . 1 . . . . . . . . 5621 1 503 . 1 1 45 45 THR HG21 H 1 1.38 0.02 . 1 . . . . . . . . 5621 1 504 . 1 1 45 45 THR HG22 H 1 1.38 0.02 . 1 . . . . . . . . 5621 1 505 . 1 1 45 45 THR HG23 H 1 1.38 0.02 . 1 . . . . . . . . 5621 1 506 . 1 1 45 45 THR CG2 C 13 22.1 0.5 . 1 . . . . . . . . 5621 1 507 . 1 1 46 46 VAL N N 15 123.4 0.5 . 1 . . . . . . . . 5621 1 508 . 1 1 46 46 VAL H H 1 8.49 0.02 . 1 . . . . . . . . 5621 1 509 . 1 1 46 46 VAL CA C 13 67.1 0.5 . 1 . . . . . . . . 5621 1 510 . 1 1 46 46 VAL HA H 1 3.71 0.02 . 1 . . . . . . . . 5621 1 511 . 1 1 46 46 VAL CB C 13 31.8 0.5 . 1 . . . . . . . . 5621 1 512 . 1 1 46 46 VAL HB H 1 2.32 0.02 . 1 . . . . . . . . 5621 1 513 . 1 1 46 46 VAL HG11 H 1 1.01 0.02 . 2 . . . . . . . . 5621 1 514 . 1 1 46 46 VAL HG12 H 1 1.01 0.02 . 2 . . . . . . . . 5621 1 515 . 1 1 46 46 VAL HG13 H 1 1.01 0.02 . 2 . . . . . . . . 5621 1 516 . 1 1 46 46 VAL HG21 H 1 0.91 0.02 . 2 . . . . . . . . 5621 1 517 . 1 1 46 46 VAL HG22 H 1 0.91 0.02 . 2 . . . . . . . . 5621 1 518 . 1 1 46 46 VAL HG23 H 1 0.91 0.02 . 2 . . . . . . . . 5621 1 519 . 1 1 46 46 VAL CG1 C 13 24.2 0.5 . 1 . . . . . . . . 5621 1 520 . 1 1 46 46 VAL CG2 C 13 22.7 0.5 . 1 . . . . . . . . 5621 1 521 . 1 1 47 47 ARG N N 15 120.2 0.5 . 1 . . . . . . . . 5621 1 522 . 1 1 47 47 ARG H H 1 8.88 0.02 . 1 . . . . . . . . 5621 1 523 . 1 1 47 47 ARG CA C 13 58.5 0.5 . 1 . . . . . . . . 5621 1 524 . 1 1 47 47 ARG HA H 1 4.27 0.02 . 1 . . . . . . . . 5621 1 525 . 1 1 47 47 ARG CB C 13 30.1 0.5 . 1 . . . . . . . . 5621 1 526 . 1 1 47 47 ARG HB2 H 1 2.00 0.02 . 1 . . . . . . . . 5621 1 527 . 1 1 47 47 ARG HB3 H 1 2.00 0.02 . 1 . . . . . . . . 5621 1 528 . 1 1 47 47 ARG CG C 13 27.2 0.5 . 1 . . . . . . . . 5621 1 529 . 1 1 47 47 ARG HG2 H 1 1.86 0.02 . 1 . . . . . . . . 5621 1 530 . 1 1 47 47 ARG HG3 H 1 1.86 0.02 . 1 . . . . . . . . 5621 1 531 . 1 1 47 47 ARG CD C 13 43.8 0.5 . 1 . . . . . . . . 5621 1 532 . 1 1 47 47 ARG HD2 H 1 2.98 0.02 . 1 . . . . . . . . 5621 1 533 . 1 1 47 47 ARG HD3 H 1 2.98 0.02 . 1 . . . . . . . . 5621 1 534 . 1 1 48 48 SER N N 15 115.4 0.5 . 1 . . . . . . . . 5621 1 535 . 1 1 48 48 SER H H 1 7.75 0.02 . 1 . . . . . . . . 5621 1 536 . 1 1 48 48 SER CA C 13 60.4 0.5 . 1 . . . . . . . . 5621 1 537 . 1 1 48 48 SER HA H 1 4.40 0.02 . 1 . . . . . . . . 5621 1 538 . 1 1 48 48 SER CB C 13 63.3 0.5 . 1 . . . . . . . . 5621 1 539 . 1 1 48 48 SER HB2 H 1 4.04 0.02 . 1 . . . . . . . . 5621 1 540 . 1 1 48 48 SER HB3 H 1 4.04 0.02 . 1 . . . . . . . . 5621 1 541 . 1 1 49 49 TYR N N 15 121.0 0.5 . 1 . . . . . . . . 5621 1 542 . 1 1 49 49 TYR H H 1 7.67 0.02 . 1 . . . . . . . . 5621 1 543 . 1 1 49 49 TYR CA C 13 59.6 0.5 . 1 . . . . . . . . 5621 1 544 . 1 1 49 49 TYR HA H 1 4.43 0.02 . 1 . . . . . . . . 5621 1 545 . 1 1 49 49 TYR CB C 13 38.5 0.5 . 1 . . . . . . . . 5621 1 546 . 1 1 49 49 TYR HB2 H 1 3.22 0.02 . 2 . . . . . . . . 5621 1 547 . 1 1 49 49 TYR HB3 H 1 3.10 0.02 . 2 . . . . . . . . 5621 1 548 . 1 1 49 49 TYR HD1 H 1 7.27 0.02 . 1 . . . . . . . . 5621 1 549 . 1 1 49 49 TYR HD2 H 1 7.27 0.02 . 1 . . . . . . . . 5621 1 550 . 1 1 49 49 TYR HE1 H 1 6.77 0.02 . 1 . . . . . . . . 5621 1 551 . 1 1 49 49 TYR HE2 H 1 6.77 0.02 . 1 . . . . . . . . 5621 1 552 . 1 1 50 50 ASP N N 15 120.9 0.5 . 1 . . . . . . . . 5621 1 553 . 1 1 50 50 ASP H H 1 7.98 0.02 . 1 . . . . . . . . 5621 1 554 . 1 1 50 50 ASP CA C 13 54.9 0.5 . 1 . . . . . . . . 5621 1 555 . 1 1 50 50 ASP HA H 1 4.69 0.02 . 1 . . . . . . . . 5621 1 556 . 1 1 50 50 ASP CB C 13 41.3 0.5 . 1 . . . . . . . . 5621 1 557 . 1 1 50 50 ASP HB2 H 1 2.82 0.02 . 1 . . . . . . . . 5621 1 558 . 1 1 50 50 ASP HB3 H 1 2.82 0.02 . 1 . . . . . . . . 5621 1 559 . 1 1 51 51 THR N N 15 113.7 0.5 . 1 . . . . . . . . 5621 1 560 . 1 1 51 51 THR H H 1 8.14 0.02 . 1 . . . . . . . . 5621 1 561 . 1 1 51 51 THR CA C 13 62.0 0.5 . 1 . . . . . . . . 5621 1 562 . 1 1 51 51 THR HA H 1 4.41 0.02 . 1 . . . . . . . . 5621 1 563 . 1 1 51 51 THR CB C 13 69.9 0.5 . 1 . . . . . . . . 5621 1 564 . 1 1 51 51 THR HB H 1 4.36 0.02 . 1 . . . . . . . . 5621 1 565 . 1 1 51 51 THR HG21 H 1 1.29 0.02 . 1 . . . . . . . . 5621 1 566 . 1 1 51 51 THR HG22 H 1 1.29 0.02 . 1 . . . . . . . . 5621 1 567 . 1 1 51 51 THR HG23 H 1 1.29 0.02 . 1 . . . . . . . . 5621 1 568 . 1 1 51 51 THR CG2 C 13 21.7 0.5 . 1 . . . . . . . . 5621 1 569 . 1 1 52 52 GLU N N 15 122.3 0.5 . 1 . . . . . . . . 5621 1 570 . 1 1 52 52 GLU H H 1 8.47 0.02 . 1 . . . . . . . . 5621 1 571 . 1 1 52 52 GLU CA C 13 56.8 0.5 . 1 . . . . . . . . 5621 1 572 . 1 1 52 52 GLU HA H 1 4.34 0.02 . 1 . . . . . . . . 5621 1 573 . 1 1 52 52 GLU CB C 13 30.1 0.5 . 1 . . . . . . . . 5621 1 574 . 1 1 52 52 GLU HB2 H 1 2.13 0.02 . 2 . . . . . . . . 5621 1 575 . 1 1 52 52 GLU HB3 H 1 1.95 0.02 . 2 . . . . . . . . 5621 1 576 . 1 1 52 52 GLU CG C 13 33.9 0.5 . 1 . . . . . . . . 5621 1 577 . 1 1 52 52 GLU HG2 H 1 2.32 0.02 . 1 . . . . . . . . 5621 1 578 . 1 1 52 52 GLU HG3 H 1 2.32 0.02 . 1 . . . . . . . . 5621 1 579 . 1 1 53 53 ASN N N 15 119.1 0.5 . 1 . . . . . . . . 5621 1 580 . 1 1 53 53 ASN H H 1 8.39 0.02 . 1 . . . . . . . . 5621 1 581 . 1 1 53 53 ASN CA C 13 53.6 0.5 . 1 . . . . . . . . 5621 1 582 . 1 1 53 53 ASN HA H 1 4.74 0.02 . 1 . . . . . . . . 5621 1 583 . 1 1 53 53 ASN CB C 13 39.3 0.5 . 1 . . . . . . . . 5621 1 584 . 1 1 53 53 ASN HB2 H 1 2.86 0.02 . 2 . . . . . . . . 5621 1 585 . 1 1 53 53 ASN HB3 H 1 2.76 0.02 . 2 . . . . . . . . 5621 1 586 . 1 1 53 53 ASN ND2 N 15 113.5 0.5 . 1 . . . . . . . . 5621 1 587 . 1 1 53 53 ASN HD21 H 1 7.69 0.02 . 2 . . . . . . . . 5621 1 588 . 1 1 53 53 ASN HD22 H 1 6.98 0.02 . 2 . . . . . . . . 5621 1 589 . 1 1 54 54 GLU N N 15 121.1 0.5 . 1 . . . . . . . . 5621 1 590 . 1 1 54 54 GLU H H 1 8.48 0.02 . 1 . . . . . . . . 5621 1 591 . 1 1 54 54 GLU CA C 13 57.2 0.5 . 1 . . . . . . . . 5621 1 592 . 1 1 54 54 GLU HA H 1 4.27 0.02 . 1 . . . . . . . . 5621 1 593 . 1 1 54 54 GLU CB C 13 30.3 0.5 . 1 . . . . . . . . 5621 1 594 . 1 1 54 54 GLU HB2 H 1 2.01 0.02 . 2 . . . . . . . . 5621 1 595 . 1 1 54 54 GLU HB3 H 1 1.96 0.02 . 2 . . . . . . . . 5621 1 596 . 1 1 54 54 GLU CG C 13 36.1 0.5 . 1 . . . . . . . . 5621 1 597 . 1 1 54 54 GLU HG2 H 1 2.31 0.02 . 1 . . . . . . . . 5621 1 598 . 1 1 54 54 GLU HG3 H 1 2.31 0.02 . 1 . . . . . . . . 5621 1 599 . 1 1 55 55 HIS N N 15 119.2 0.5 . 1 . . . . . . . . 5621 1 600 . 1 1 55 55 HIS H H 1 8.25 0.02 . 1 . . . . . . . . 5621 1 601 . 1 1 55 55 HIS CA C 13 56.2 0.5 . 1 . . . . . . . . 5621 1 602 . 1 1 55 55 HIS HA H 1 4.66 0.02 . 1 . . . . . . . . 5621 1 603 . 1 1 55 55 HIS CB C 13 30.5 0.5 . 1 . . . . . . . . 5621 1 604 . 1 1 55 55 HIS HB2 H 1 3.10 0.02 . 1 . . . . . . . . 5621 1 605 . 1 1 55 55 HIS HB3 H 1 3.10 0.02 . 1 . . . . . . . . 5621 1 606 . 1 1 56 56 ASP N N 15 121.3 0.5 . 1 . . . . . . . . 5621 1 607 . 1 1 56 56 ASP H H 1 8.26 0.02 . 1 . . . . . . . . 5621 1 608 . 1 1 56 56 ASP CA C 13 54.4 0.5 . 1 . . . . . . . . 5621 1 609 . 1 1 56 56 ASP HA H 1 4.67 0.02 . 1 . . . . . . . . 5621 1 610 . 1 1 56 56 ASP CB C 13 41.1 0.5 . 1 . . . . . . . . 5621 1 611 . 1 1 56 56 ASP HB2 H 1 2.77 0.02 . 2 . . . . . . . . 5621 1 612 . 1 1 56 56 ASP HB3 H 1 2.67 0.02 . 2 . . . . . . . . 5621 1 613 . 1 1 57 57 VAL N N 15 119.8 0.5 . 1 . . . . . . . . 5621 1 614 . 1 1 57 57 VAL H H 1 8.09 0.02 . 1 . . . . . . . . 5621 1 615 . 1 1 57 57 VAL CA C 13 62.6 0.5 . 1 . . . . . . . . 5621 1 616 . 1 1 57 57 VAL HA H 1 4.10 0.02 . 1 . . . . . . . . 5621 1 617 . 1 1 57 57 VAL CB C 13 32.4 0.5 . 1 . . . . . . . . 5621 1 618 . 1 1 57 57 VAL HB H 1 2.15 0.02 . 1 . . . . . . . . 5621 1 619 . 1 1 57 57 VAL HG11 H 1 0.95 0.02 . 2 . . . . . . . . 5621 1 620 . 1 1 57 57 VAL HG12 H 1 0.95 0.02 . 2 . . . . . . . . 5621 1 621 . 1 1 57 57 VAL HG13 H 1 0.95 0.02 . 2 . . . . . . . . 5621 1 622 . 1 1 57 57 VAL HG21 H 1 0.96 0.02 . 2 . . . . . . . . 5621 1 623 . 1 1 57 57 VAL HG22 H 1 0.96 0.02 . 2 . . . . . . . . 5621 1 624 . 1 1 57 57 VAL HG23 H 1 0.96 0.02 . 2 . . . . . . . . 5621 1 625 . 1 1 57 57 VAL CG1 C 13 21.2 0.5 . 1 . . . . . . . . 5621 1 626 . 1 1 57 57 VAL CG2 C 13 20.3 0.5 . 1 . . . . . . . . 5621 1 627 . 1 1 58 58 CYS N N 15 121.8 0.5 . 1 . . . . . . . . 5621 1 628 . 1 1 58 58 CYS H H 1 8.43 0.02 . 1 . . . . . . . . 5621 1 629 . 1 1 58 58 CYS CA C 13 58.7 0.5 . 1 . . . . . . . . 5621 1 630 . 1 1 58 58 CYS HA H 1 4.45 0.02 . 1 . . . . . . . . 5621 1 631 . 1 1 58 58 CYS CB C 13 27.7 0.5 . 1 . . . . . . . . 5621 1 632 . 1 1 58 58 CYS HB2 H 1 2.88 0.02 . 1 . . . . . . . . 5621 1 633 . 1 1 58 58 CYS HB3 H 1 2.88 0.02 . 1 . . . . . . . . 5621 1 634 . 1 1 59 59 GLY N N 15 111.0 0.5 . 1 . . . . . . . . 5621 1 635 . 1 1 59 59 GLY H H 1 8.32 0.02 . 1 . . . . . . . . 5621 1 636 . 1 1 59 59 GLY CA C 13 45.4 0.5 . 1 . . . . . . . . 5621 1 637 . 1 1 59 59 GLY HA2 H 1 3.96 0.02 . 1 . . . . . . . . 5621 1 638 . 1 1 59 59 GLY HA3 H 1 3.96 0.02 . 1 . . . . . . . . 5621 1 639 . 1 1 60 60 TRP N N 15 121.1 0.5 . 1 . . . . . . . . 5621 1 640 . 1 1 60 60 TRP H H 1 8.09 0.02 . 1 . . . . . . . . 5621 1 641 . 1 1 60 60 TRP CA C 13 57.4 0.5 . 1 . . . . . . . . 5621 1 642 . 1 1 60 60 TRP HA H 1 4.65 0.02 . 1 . . . . . . . . 5621 1 643 . 1 1 60 60 TRP CB C 13 29.6 0.5 . 1 . . . . . . . . 5621 1 644 . 1 1 60 60 TRP HB2 H 1 3.38 0.02 . 2 . . . . . . . . 5621 1 645 . 1 1 60 60 TRP HB3 H 1 3.28 0.02 . 2 . . . . . . . . 5621 1 646 . 1 1 60 60 TRP NE1 N 15 129.3 0.5 . 1 . . . . . . . . 5621 1 647 . 1 1 60 60 TRP HD1 H 1 7.27 0.02 . 1 . . . . . . . . 5621 1 648 . 1 1 60 60 TRP HE1 H 1 10.14 0.02 . 1 . . . . . . . . 5621 1 stop_ save_