data_5845 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5845 _Entry.Title ; Backbone and side chain 1H, 13C, and 15N chemical shift assignments for S. aureus protein MW2441 / SACOL2532. Northeast Structural Genomics Target ZR31. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-25 _Entry.Accession_date 2003-06-26 _Entry.Last_release_date . _Entry.Original_release_date . _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 John Cort . R. . 5845 2 Thomas Acton . B. . 5845 3 Li-Chung Ma . . . 5845 4 Rong Xiao . . . 5845 5 Gaetano Montelione . T. . 5845 6 Michael Kennedy . A. . 5845 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5845 coupling_constants 1 5845 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 656 5845 '13C chemical shifts' 417 5845 '15N chemical shifts' 110 5845 'coupling constants' 65 5845 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 3 . . 2009-07-09 2003-06-25 update BMRB 'added time domain data' 5845 2 . . 2007-12-27 2003-06-25 update BMRB 'Title and author list update' 5845 1 . . 2004-10-10 2003-06-25 original author 'original release' 5845 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5845 _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 ; Backbone and side chain 1H, 13C, and 15N chemical shift assignments for S. aureus protein MW2441 / SACOL2532. Northeast Structural Genomics Target ZR31. ; _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 John Cort . R. . 5845 1 2 Thomas Acton . B. . 5845 1 3 Li-Chung Ma . . . 5845 1 4 Rong Xiao . . . 5845 1 5 Gaetano Montelione . T. . 5845 1 6 Michael Kennedy . A. . 5845 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID MW2441 5845 1 SA2309 5845 1 'GCN5-related N-acetyltransferase' 5845 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MW2441 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MW2441 _Assembly.Entry_ID 5845 _Assembly.ID 1 _Assembly.Name 'MW2441 protein' _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 'not reported' _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 monomer 5845 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 MW2441 1 $MW2441 . . . native . . . . . 5845 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'MW2441 protein' system 5845 1 MW2441 abbreviation 5845 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'putative GCN5-related N-acetyltransferase' 5845 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MW2441 _Entity.Sf_category entity _Entity.Sf_framecode MW2441 _Entity.Entry_ID 5845 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MW2441 _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 ; MSNLEIKQGENKFYIGDDEN NALAEITYRFVDNNEINIDH TGVSDELGGQGVGKKLLKAV VEHARENNLKIIASCSFAKH MLEKEDSYQDVYLGLEHHHH HH ; _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11613 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; the protein contains a C-term 6X His tag The system studied was found to contain three mutations relative to the published sequence: (the first letter is the residue in the published sequence; the second is that found in the experimentally determined structure) H21N L57V H68N ; _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 1R57 . "Nmr Solution Structure Of A Gcn5-Like Putative N- Acetyltransferase From Staphylococcus Aureus. Northeast Structural Genomics C" . . . . . 100.00 102 100.00 100.00 3.29e-66 . . . . 5845 1 2 no PDB 2H5M . "Nmr Solution Structure Of A Gcn5-Like Putative N-Acetyltransferase From Staphylococcus Aureus Complexed With Acetyl-Coa. Northe" . . . . . 100.00 102 100.00 100.00 3.29e-66 . . . . 5845 1 3 no DBJ BAB43612 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus N315]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 4 no DBJ BAB58683 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 5 no DBJ BAF68691 . "acetyltransferase, GNAT family protein [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 92.16 97 100.00 100.00 5.62e-60 . . . . 5845 1 6 no DBJ BAF79388 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu3]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 7 no EMBL CBI50506 . "acetyltransferase (GNAT) family protein [Staphylococcus aureus subsp. aureus TW20]" . . . . . 92.16 94 100.00 100.00 4.66e-60 . . . . 5845 1 8 no EMBL CBX35702 . "acetyltransferase (GNAT) family protein [Staphylococcus aureus subsp. aureus ECT-R 2]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 9 no EMBL CCW22842 . "acetyltransferase (GNAT) family protein [Staphylococcus aureus M1]" . . . . . 92.16 94 100.00 100.00 4.66e-60 . . . . 5845 1 10 no EMBL CDP41544 . "acetyltransferase (GNAT) family protein [Staphylococcus aureus subsp. aureus]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 11 no EMBL CDP44508 . "acetyltransferase (GNAT) family protein [Staphylococcus aureus subsp. aureus]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 12 no GB AAW37309 . "acetyltransferase, GNAT family [Staphylococcus aureus subsp. aureus COL]" . . . . . 92.16 94 100.00 100.00 4.66e-60 . . . . 5845 1 13 no GB ABD21008 . "acetyltransferase family protein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 92.16 94 100.00 100.00 4.66e-60 . . . . 5845 1 14 no GB ABD31829 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 92.16 94 100.00 100.00 4.66e-60 . . . . 5845 1 15 no GB ABQ50321 . "acetyltransferase-like protein [Staphylococcus aureus subsp. aureus JH9]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 16 no GB ABR53419 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus JH1]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 17 no REF NP_373045 . "hypothetical protein SAV2521 [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 18 no REF NP_375633 . "hypothetical protein SA2309 [Staphylococcus aureus subsp. aureus N315]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 19 no REF WP_000067113 . "acetyltransferase [Staphylococcus aureus]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 20 no REF WP_000067115 . "acetyltransferase [Staphylococcus aureus]" . . . . . 92.16 94 100.00 100.00 4.66e-60 . . . . 5845 1 21 no REF WP_000067116 . "acetyltransferase [Staphylococcus aureus]" . . . . . 92.16 94 97.87 100.00 1.41e-58 . . . . 5845 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MW2441 common 5845 1 MW2441 abbreviation 5845 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 . 5845 1 2 . SER . 5845 1 3 . ASN . 5845 1 4 . LEU . 5845 1 5 . GLU . 5845 1 6 . ILE . 5845 1 7 . LYS . 5845 1 8 . GLN . 5845 1 9 . GLY . 5845 1 10 . GLU . 5845 1 11 . ASN . 5845 1 12 . LYS . 5845 1 13 . PHE . 5845 1 14 . TYR . 5845 1 15 . ILE . 5845 1 16 . GLY . 5845 1 17 . ASP . 5845 1 18 . ASP . 5845 1 19 . GLU . 5845 1 20 . ASN . 5845 1 21 . ASN . 5845 1 22 . ALA . 5845 1 23 . LEU . 5845 1 24 . ALA . 5845 1 25 . GLU . 5845 1 26 . ILE . 5845 1 27 . THR . 5845 1 28 . TYR . 5845 1 29 . ARG . 5845 1 30 . PHE . 5845 1 31 . VAL . 5845 1 32 . ASP . 5845 1 33 . ASN . 5845 1 34 . ASN . 5845 1 35 . GLU . 5845 1 36 . ILE . 5845 1 37 . ASN . 5845 1 38 . ILE . 5845 1 39 . ASP . 5845 1 40 . HIS . 5845 1 41 . THR . 5845 1 42 . GLY . 5845 1 43 . VAL . 5845 1 44 . SER . 5845 1 45 . ASP . 5845 1 46 . GLU . 5845 1 47 . LEU . 5845 1 48 . GLY . 5845 1 49 . GLY . 5845 1 50 . GLN . 5845 1 51 . GLY . 5845 1 52 . VAL . 5845 1 53 . GLY . 5845 1 54 . LYS . 5845 1 55 . LYS . 5845 1 56 . LEU . 5845 1 57 . LEU . 5845 1 58 . LYS . 5845 1 59 . ALA . 5845 1 60 . VAL . 5845 1 61 . VAL . 5845 1 62 . GLU . 5845 1 63 . HIS . 5845 1 64 . ALA . 5845 1 65 . ARG . 5845 1 66 . GLU . 5845 1 67 . ASN . 5845 1 68 . ASN . 5845 1 69 . LEU . 5845 1 70 . LYS . 5845 1 71 . ILE . 5845 1 72 . ILE . 5845 1 73 . ALA . 5845 1 74 . SER . 5845 1 75 . CYS . 5845 1 76 . SER . 5845 1 77 . PHE . 5845 1 78 . ALA . 5845 1 79 . LYS . 5845 1 80 . HIS . 5845 1 81 . MET . 5845 1 82 . LEU . 5845 1 83 . GLU . 5845 1 84 . LYS . 5845 1 85 . GLU . 5845 1 86 . ASP . 5845 1 87 . SER . 5845 1 88 . TYR . 5845 1 89 . GLN . 5845 1 90 . ASP . 5845 1 91 . VAL . 5845 1 92 . TYR . 5845 1 93 . LEU . 5845 1 94 . GLY . 5845 1 95 . LEU . 5845 1 96 . GLU . 5845 1 97 . HIS . 5845 1 98 . HIS . 5845 1 99 . HIS . 5845 1 100 . HIS . 5845 1 101 . HIS . 5845 1 102 . HIS . 5845 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 5845 1 . SER 2 2 5845 1 . ASN 3 3 5845 1 . LEU 4 4 5845 1 . GLU 5 5 5845 1 . ILE 6 6 5845 1 . LYS 7 7 5845 1 . GLN 8 8 5845 1 . GLY 9 9 5845 1 . GLU 10 10 5845 1 . ASN 11 11 5845 1 . LYS 12 12 5845 1 . PHE 13 13 5845 1 . TYR 14 14 5845 1 . ILE 15 15 5845 1 . GLY 16 16 5845 1 . ASP 17 17 5845 1 . ASP 18 18 5845 1 . GLU 19 19 5845 1 . ASN 20 20 5845 1 . ASN 21 21 5845 1 . ALA 22 22 5845 1 . LEU 23 23 5845 1 . ALA 24 24 5845 1 . GLU 25 25 5845 1 . ILE 26 26 5845 1 . THR 27 27 5845 1 . TYR 28 28 5845 1 . ARG 29 29 5845 1 . PHE 30 30 5845 1 . VAL 31 31 5845 1 . ASP 32 32 5845 1 . ASN 33 33 5845 1 . ASN 34 34 5845 1 . GLU 35 35 5845 1 . ILE 36 36 5845 1 . ASN 37 37 5845 1 . ILE 38 38 5845 1 . ASP 39 39 5845 1 . HIS 40 40 5845 1 . THR 41 41 5845 1 . GLY 42 42 5845 1 . VAL 43 43 5845 1 . SER 44 44 5845 1 . ASP 45 45 5845 1 . GLU 46 46 5845 1 . LEU 47 47 5845 1 . GLY 48 48 5845 1 . GLY 49 49 5845 1 . GLN 50 50 5845 1 . GLY 51 51 5845 1 . VAL 52 52 5845 1 . GLY 53 53 5845 1 . LYS 54 54 5845 1 . LYS 55 55 5845 1 . LEU 56 56 5845 1 . LEU 57 57 5845 1 . LYS 58 58 5845 1 . ALA 59 59 5845 1 . VAL 60 60 5845 1 . VAL 61 61 5845 1 . GLU 62 62 5845 1 . HIS 63 63 5845 1 . ALA 64 64 5845 1 . ARG 65 65 5845 1 . GLU 66 66 5845 1 . ASN 67 67 5845 1 . ASN 68 68 5845 1 . LEU 69 69 5845 1 . LYS 70 70 5845 1 . ILE 71 71 5845 1 . ILE 72 72 5845 1 . ALA 73 73 5845 1 . SER 74 74 5845 1 . CYS 75 75 5845 1 . SER 76 76 5845 1 . PHE 77 77 5845 1 . ALA 78 78 5845 1 . LYS 79 79 5845 1 . HIS 80 80 5845 1 . MET 81 81 5845 1 . LEU 82 82 5845 1 . GLU 83 83 5845 1 . LYS 84 84 5845 1 . GLU 85 85 5845 1 . ASP 86 86 5845 1 . SER 87 87 5845 1 . TYR 88 88 5845 1 . GLN 89 89 5845 1 . ASP 90 90 5845 1 . VAL 91 91 5845 1 . TYR 92 92 5845 1 . LEU 93 93 5845 1 . GLY 94 94 5845 1 . LEU 95 95 5845 1 . GLU 96 96 5845 1 . HIS 97 97 5845 1 . HIS 98 98 5845 1 . HIS 99 99 5845 1 . HIS 100 100 5845 1 . HIS 101 101 5845 1 . HIS 102 102 5845 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 5845 _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 $MW2441 . 1280 organism . 'Staphylococcus aureus' 'S. aureus' . . Eubacteria Fungi Staphylococcus aureus . . . . . . . . . . . . . . . . MW2441 . . . . 5845 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 5845 _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 $MW2441 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET21 . . . . . . 5845 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5845 _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 MW2441 '[U-13C; U-15N]' . . 1 $MW2441 . . 1 . . mM . . . . 5845 1 2 MES . . . . . . . 20 . . mM . . . . 5845 1 3 NaCl . . . . . . . 100 . . mM . . . . 5845 1 4 DTT . . . . . . . 5 . . mM . . . . 5845 1 5 CaCl2 . . . . . . . 5 . . mM . . . . 5845 1 6 NaN3 . . . . . . . 0.02 . . 'w/v %' . . . . 5845 1 7 D2O . . . . . . . 5 . . 'v/v %' . . . . 5845 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5845 _Sample.ID 2 _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 MW2441 '[U-5% C13; U-99% N15]' . . 1 $MW2441 . . 0.4 . . mM . . . . 5845 2 2 MES . . . . . . . 20 . . mM . . . . 5845 2 3 NaCl . . . . . . . 100 . . mM . . . . 5845 2 4 DTT . . . . . . . 10 . . mM . . . . 5845 2 5 CaCl2 . . . . . . . 5 . . mM . . . . 5845 2 6 NaN3 . . . . . . . 0.02 . . 'w/v %' . . . . 5845 2 7 D2O . . . . . . . 5 . . 'v/v %' . . . . 5845 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5845 _Sample.ID 3 _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 MW2441 '[U-13C; U-15N]' . . 1 $MW2441 . . 1 . . mM . . . . 5845 3 2 MES . . . . . . . 20 . . mM . . . . 5845 3 3 NaCl . . . . . . . 100 . . mM . . . . 5845 3 4 DTT . . . . . . . 10 . . mM . . . . 5845 3 5 CaCl2 . . . . . . . 5 . . mM . . . . 5845 3 6 NaN3 . . . . . . . 0.02 . . 'w/v %' . . . . 5845 3 7 D2O . . . . . . . 99 . . 'v/v %' . . . . 5845 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5845 _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 n/a 5845 1 temperature 293 1 K 5845 1 'ionic strength' 0.12 0.02 mM 5845 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 5845 _Software.ID 1 _Software.Name Felix _Software.Version 97 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5845 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5845 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer INOVA _NMR_spectrometer.Model Varian _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5845 _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 INOVA Varian . 600 . . . 5845 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 5845 _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 yes 1 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 2 '13C-HSQC (aliph)' yes 2 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 3 HNCACB yes 3 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 4 CBCA(CO)NH yes 4 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 5 HNCO yes 5 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 6 HCCH-TOCSY yes 6 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 7 HCCH-COSY yes 7 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 8 HCC-TOCSY-NNH yes 8 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 9 CCC-TOCSY-NNH yes 9 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 10 HBCBCGCDHD-Aro yes 10 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 11 HBCBCGCDCEHE-Aro yes 11 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 12 '13C-HSQC (arom)' yes 12 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 13 '13C-HSQC (alpha)' yes 13 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 14 HNHA yes 14 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5845 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 5845 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_n15_hsqc_600b_ni64_4_2_03.fid/' . . . . . . . 5845 1 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_n15_hsqc_600b_ni64_4_2_03.fid/' . . . . . . . 5845 1 gNhsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_n15_hsqc_600b_ni64_4_2_03.fid/' . . . . . . . 5845 1 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_n15_hsqc_600b_ni64_4_2_03.fid/' . . . . . . . 5845 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '13C-HSQC (aliph)' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_aliph_4_2_03.fid/' . . . . . . . 5845 2 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_aliph_4_2_03.fid/' . . . . . . . 5845 2 gChsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_aliph_4_2_03.fid/' . . . . . . . 5845 2 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_aliph_4_2_03.fid/' . . . . . . . 5845 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 3 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hncacb_4_4_03.fid/' . . . . . . . 5845 3 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hncacb_4_4_03.fid/' . . . . . . . 5845 3 ghn_cacb.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hncacb_4_4_03.fid/' . . . . . . . 5845 3 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hncacb_4_4_03.fid/' . . . . . . . 5845 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 5845 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_cbcaconnh_4_7_03.fid/' . . . . . . . 5845 4 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_cbcaconnh_4_7_03.fid/' . . . . . . . 5845 4 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_cbcaconnh_4_7_03.fid/' . . . . . . . 5845 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 5 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hnco_4_7_03.fid/' . . . . . . . 5845 5 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hnco_4_7_03.fid/' . . . . . . . 5845 5 ghn_co.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hnco_4_7_03.fid/' . . . . . . . 5845 5 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hnco_4_7_03.fid/' . . . . . . . 5845 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 6 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcch_tocsy_4_21_03.fid/' . . . . . . . 5845 6 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcch_tocsy_4_21_03.fid/' . . . . . . . 5845 6 hcchtocsy_3c_pfg_500.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcch_tocsy_4_21_03.fid/' . . . . . . . 5845 6 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcch_tocsy_4_21_03.fid/' . . . . . . . 5845 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCCH-COSY _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcch_cosy_4_11_03.fid/' . . . . . . . 5845 7 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcch_cosy_4_11_03.fid/' . . . . . . . 5845 7 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcch_cosy_4_11_03.fid/' . . . . . . . 5845 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HCC-TOCSY-NNH _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcc_tocsy_nnh_4_9_03.fid/' . . . . . . . 5845 8 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcc_tocsy_nnh_4_9_03.fid/' . . . . . . . 5845 8 ghc_co_nh.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcc_tocsy_nnh_4_9_03.fid/' . . . . . . . 5845 8 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hcc_tocsy_nnh_4_9_03.fid/' . . . . . . . 5845 8 stop_ save_ save_NMR_spectrometer_expt_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name CCC-TOCSY-NNH _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_ccc_tocsy_nnh_4_7_03.fid/' . . . . . . . 5845 9 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_ccc_tocsy_nnh_4_7_03.fid/' . . . . . . . 5845 9 gc_co_nh.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_ccc_tocsy_nnh_4_7_03.fid/' . . . . . . . 5845 9 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_ccc_tocsy_nnh_4_7_03.fid/' . . . . . . . 5845 9 stop_ save_ save_NMR_spectrometer_expt_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HBCBCGCDHD-Aro _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hbcbcgcdhd_aro_4_17_03.fid/' . . . . . . . 5845 10 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hbcbcgcdhd_aro_4_17_03.fid/' . . . . . . . 5845 10 hbcbcgcdhd_aro_pfg_500.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hbcbcgcdhd_aro_4_17_03.fid/' . . . . . . . 5845 10 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hbcbcgcdhd_aro_4_17_03.fid/' . . . . . . . 5845 10 stop_ save_ save_NMR_spectrometer_expt_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_11 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name HBCBCGCDCEHE-Aro _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hbcbcgcdcehe_aro_4_21_03.fid/' . . . . . . . 5845 11 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hbcbcgcdcehe_aro_4_21_03.fid/' . . . . . . . 5845 11 hbcbcgcdcehe_aro_pfg_500.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hbcbcgcdcehe_aro_4_21_03.fid/' . . . . . . . 5845 11 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hbcbcgcdcehe_aro_4_21_03.fid/' . . . . . . . 5845 11 stop_ save_ save_NMR_spectrometer_expt_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_12 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '13C-HSQC (arom)' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_arom_ct_4_2_03.fid/' . . . . . . . 5845 12 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_arom_ct_4_2_03.fid/' . . . . . . . 5845 12 gChsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_arom_ct_4_2_03.fid/' . . . . . . . 5845 12 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_arom_ct_4_2_03.fid/' . . . . . . . 5845 12 stop_ save_ save_NMR_spectrometer_expt_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_13 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '13C-HSQC (alpha)' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_alpha_4_2_03.fid/' . . . . . . . 5845 13 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_alpha_4_2_03.fid/' . . . . . . . 5845 13 gChsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_alpha_4_2_03.fid/' . . . . . . . 5845 13 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_c13_hsqc_alpha_4_2_03.fid/' . . . . . . . 5845 13 stop_ save_ save_NMR_spectrometer_expt_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_14 _NMR_spec_expt.Entry_ID 5845 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name HNHA _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hnha_4_21_03.fid/' . . . . . . . 5845 14 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hnha_4_21_03.fid/' . . . . . . . 5845 14 ghnha.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hnha_4_21_03.fid/' . . . . . . . 5845 14 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5845/timedomain_data/zr31_hnha_4_21_03.fid/' . . . . . . . 5845 14 stop_ 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 5845 _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 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5845 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5845 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5845 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 5845 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 . _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 $sample_1 . 5845 1 . . 2 $sample_2 . 5845 1 . . 3 $sample_3 . 5845 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 C C 13 177.5 0.2 . 1 . . . . . . . . 5845 1 2 . 1 1 2 2 SER H H 1 8.34 0.02 . 1 . . . . . . . . 5845 1 3 . 1 1 2 2 SER HA H 1 4.07 0.02 . 1 . . . . . . . . 5845 1 4 . 1 1 2 2 SER HB2 H 1 3.88 0.02 . 2 . . . . . . . . 5845 1 5 . 1 1 2 2 SER HB3 H 1 3.90 0.02 . 2 . . . . . . . . 5845 1 6 . 1 1 2 2 SER CA C 13 58.0 0.2 . 1 . . . . . . . . 5845 1 7 . 1 1 2 2 SER CB C 13 63.9 0.2 . 1 . . . . . . . . 5845 1 8 . 1 1 2 2 SER N N 15 116.3 0.2 . 1 . . . . . . . . 5845 1 9 . 1 1 3 3 ASN H H 1 8.60 0.02 . 1 . . . . . . . . 5845 1 10 . 1 1 3 3 ASN HA H 1 4.76 0.02 . 1 . . . . . . . . 5845 1 11 . 1 1 3 3 ASN HB2 H 1 2.78 0.02 . 2 . . . . . . . . 5845 1 12 . 1 1 3 3 ASN HB3 H 1 2.85 0.02 . 2 . . . . . . . . 5845 1 13 . 1 1 3 3 ASN HD21 H 1 7.01 0.02 . 2 . . . . . . . . 5845 1 14 . 1 1 3 3 ASN HD22 H 1 7.65 0.02 . 2 . . . . . . . . 5845 1 15 . 1 1 3 3 ASN C C 13 174.9 0.2 . 1 . . . . . . . . 5845 1 16 . 1 1 3 3 ASN CA C 13 53.4 0.2 . 1 . . . . . . . . 5845 1 17 . 1 1 3 3 ASN CB C 13 38.5 0.2 . 1 . . . . . . . . 5845 1 18 . 1 1 3 3 ASN CG C 13 176.8 0.2 . 1 . . . . . . . . 5845 1 19 . 1 1 3 3 ASN N N 15 121.1 0.2 . 1 . . . . . . . . 5845 1 20 . 1 1 3 3 ASN ND2 N 15 112.9 0.2 . 1 . . . . . . . . 5845 1 21 . 1 1 4 4 LEU H H 1 8.46 0.02 . 1 . . . . . . . . 5845 1 22 . 1 1 4 4 LEU HA H 1 4.35 0.02 . 1 . . . . . . . . 5845 1 23 . 1 1 4 4 LEU HB2 H 1 1.48 0.02 . 2 . . . . . . . . 5845 1 24 . 1 1 4 4 LEU HB3 H 1 1.59 0.02 . 2 . . . . . . . . 5845 1 25 . 1 1 4 4 LEU HG H 1 1.55 0.02 . 1 . . . . . . . . 5845 1 26 . 1 1 4 4 LEU HD11 H 1 0.87 0.02 . 1 . . . . . . . . 5845 1 27 . 1 1 4 4 LEU HD12 H 1 0.87 0.02 . 1 . . . . . . . . 5845 1 28 . 1 1 4 4 LEU HD13 H 1 0.87 0.02 . 1 . . . . . . . . 5845 1 29 . 1 1 4 4 LEU HD21 H 1 0.77 0.02 . 1 . . . . . . . . 5845 1 30 . 1 1 4 4 LEU HD22 H 1 0.77 0.02 . 1 . . . . . . . . 5845 1 31 . 1 1 4 4 LEU HD23 H 1 0.77 0.02 . 1 . . . . . . . . 5845 1 32 . 1 1 4 4 LEU C C 13 175.7 0.2 . 1 . . . . . . . . 5845 1 33 . 1 1 4 4 LEU CA C 13 54.2 0.2 . 1 . . . . . . . . 5845 1 34 . 1 1 4 4 LEU CB C 13 41.6 0.2 . 1 . . . . . . . . 5845 1 35 . 1 1 4 4 LEU CG C 13 26.7 0.2 . 1 . . . . . . . . 5845 1 36 . 1 1 4 4 LEU CD1 C 13 25.8 0.2 . 1 . . . . . . . . 5845 1 37 . 1 1 4 4 LEU CD2 C 13 23.4 0.2 . 1 . . . . . . . . 5845 1 38 . 1 1 4 4 LEU N N 15 122.9 0.2 . 1 . . . . . . . . 5845 1 39 . 1 1 5 5 GLU H H 1 7.97 0.02 . 1 . . . . . . . . 5845 1 40 . 1 1 5 5 GLU HA H 1 4.12 0.02 . 1 . . . . . . . . 5845 1 41 . 1 1 5 5 GLU HB2 H 1 1.88 0.02 . 2 . . . . . . . . 5845 1 42 . 1 1 5 5 GLU HB3 H 1 1.89 0.02 . 2 . . . . . . . . 5845 1 43 . 1 1 5 5 GLU HG2 H 1 2.06 0.02 . 2 . . . . . . . . 5845 1 44 . 1 1 5 5 GLU HG3 H 1 2.21 0.02 . 2 . . . . . . . . 5845 1 45 . 1 1 5 5 GLU C C 13 175.3 0.2 . 1 . . . . . . . . 5845 1 46 . 1 1 5 5 GLU CA C 13 56.2 0.2 . 1 . . . . . . . . 5845 1 47 . 1 1 5 5 GLU CB C 13 30.4 0.2 . 1 . . . . . . . . 5845 1 48 . 1 1 5 5 GLU CG C 13 36.0 0.2 . 1 . . . . . . . . 5845 1 49 . 1 1 5 5 GLU N N 15 121.4 0.2 . 1 . . . . . . . . 5845 1 50 . 1 1 6 6 ILE H H 1 8.37 0.02 . 1 . . . . . . . . 5845 1 51 . 1 1 6 6 ILE HA H 1 4.00 0.02 . 1 . . . . . . . . 5845 1 52 . 1 1 6 6 ILE HB H 1 1.68 0.02 . 1 . . . . . . . . 5845 1 53 . 1 1 6 6 ILE HG12 H 1 0.81 0.02 . 2 . . . . . . . . 5845 1 54 . 1 1 6 6 ILE HG13 H 1 1.61 0.02 . 2 . . . . . . . . 5845 1 55 . 1 1 6 6 ILE HG21 H 1 0.84 0.02 . 1 . . . . . . . . 5845 1 56 . 1 1 6 6 ILE HG22 H 1 0.84 0.02 . 1 . . . . . . . . 5845 1 57 . 1 1 6 6 ILE HG23 H 1 0.84 0.02 . 1 . . . . . . . . 5845 1 58 . 1 1 6 6 ILE HD11 H 1 0.70 0.02 . 1 . . . . . . . . 5845 1 59 . 1 1 6 6 ILE HD12 H 1 0.70 0.02 . 1 . . . . . . . . 5845 1 60 . 1 1 6 6 ILE HD13 H 1 0.70 0.02 . 1 . . . . . . . . 5845 1 61 . 1 1 6 6 ILE C C 13 175.9 0.2 . 1 . . . . . . . . 5845 1 62 . 1 1 6 6 ILE CA C 13 61.5 0.2 . 1 . . . . . . . . 5845 1 63 . 1 1 6 6 ILE CB C 13 37.6 0.2 . 1 . . . . . . . . 5845 1 64 . 1 1 6 6 ILE CG1 C 13 28.6 0.2 . 1 . . . . . . . . 5845 1 65 . 1 1 6 6 ILE CG2 C 13 18.7 0.2 . 1 . . . . . . . . 5845 1 66 . 1 1 6 6 ILE CD1 C 13 13.5 0.2 . 1 . . . . . . . . 5845 1 67 . 1 1 6 6 ILE N N 15 124.5 0.2 . 1 . . . . . . . . 5845 1 68 . 1 1 7 7 LYS H H 1 9.16 0.02 . 1 . . . . . . . . 5845 1 69 . 1 1 7 7 LYS HA H 1 4.43 0.02 . 1 . . . . . . . . 5845 1 70 . 1 1 7 7 LYS HB2 H 1 0.30 0.02 . 2 . . . . . . . . 5845 1 71 . 1 1 7 7 LYS HB3 H 1 1.31 0.02 . 2 . . . . . . . . 5845 1 72 . 1 1 7 7 LYS HG2 H 1 1.13 0.02 . 2 . . . . . . . . 5845 1 73 . 1 1 7 7 LYS HG3 H 1 1.16 0.02 . 2 . . . . . . . . 5845 1 74 . 1 1 7 7 LYS HD2 H 1 1.53 0.02 . 2 . . . . . . . . 5845 1 75 . 1 1 7 7 LYS HD3 H 1 1.58 0.02 . 2 . . . . . . . . 5845 1 76 . 1 1 7 7 LYS HE2 H 1 2.92 0.02 . 2 . . . . . . . . 5845 1 77 . 1 1 7 7 LYS HE3 H 1 2.94 0.02 . 2 . . . . . . . . 5845 1 78 . 1 1 7 7 LYS C C 13 174.2 0.2 . 1 . . . . . . . . 5845 1 79 . 1 1 7 7 LYS CA C 13 54.7 0.2 . 1 . . . . . . . . 5845 1 80 . 1 1 7 7 LYS CB C 13 35.0 0.2 . 1 . . . . . . . . 5845 1 81 . 1 1 7 7 LYS CG C 13 25.0 0.2 . 1 . . . . . . . . 5845 1 82 . 1 1 7 7 LYS CD C 13 29.3 0.2 . 1 . . . . . . . . 5845 1 83 . 1 1 7 7 LYS CE C 13 42.6 0.2 . 1 . . . . . . . . 5845 1 84 . 1 1 7 7 LYS N N 15 129.9 0.2 . 1 . . . . . . . . 5845 1 85 . 1 1 8 8 GLN H H 1 8.60 0.02 . 1 . . . . . . . . 5845 1 86 . 1 1 8 8 GLN HA H 1 4.25 0.02 . 1 . . . . . . . . 5845 1 87 . 1 1 8 8 GLN HB2 H 1 1.77 0.02 . 2 . . . . . . . . 5845 1 88 . 1 1 8 8 GLN HB3 H 1 1.94 0.02 . 2 . . . . . . . . 5845 1 89 . 1 1 8 8 GLN HG2 H 1 1.69 0.02 . 2 . . . . . . . . 5845 1 90 . 1 1 8 8 GLN HG3 H 1 2.21 0.02 . 2 . . . . . . . . 5845 1 91 . 1 1 8 8 GLN HE21 H 1 6.53 0.02 . 2 . . . . . . . . 5845 1 92 . 1 1 8 8 GLN HE22 H 1 7.13 0.02 . 2 . . . . . . . . 5845 1 93 . 1 1 8 8 GLN C C 13 176.5 0.2 . 1 . . . . . . . . 5845 1 94 . 1 1 8 8 GLN CA C 13 55.4 0.2 . 1 . . . . . . . . 5845 1 95 . 1 1 8 8 GLN CB C 13 30.0 0.2 . 1 . . . . . . . . 5845 1 96 . 1 1 8 8 GLN CG C 13 33.8 0.2 . 1 . . . . . . . . 5845 1 97 . 1 1 8 8 GLN CD C 13 180.0 0.2 . 1 . . . . . . . . 5845 1 98 . 1 1 8 8 GLN N N 15 120.5 0.2 . 1 . . . . . . . . 5845 1 99 . 1 1 8 8 GLN NE2 N 15 110.2 0.2 . 1 . . . . . . . . 5845 1 100 . 1 1 9 9 GLY H H 1 8.28 0.02 . 1 . . . . . . . . 5845 1 101 . 1 1 9 9 GLY HA2 H 1 3.26 0.02 . 2 . . . . . . . . 5845 1 102 . 1 1 9 9 GLY HA3 H 1 4.71 0.02 . 2 . . . . . . . . 5845 1 103 . 1 1 9 9 GLY C C 13 172.4 0.2 . 1 . . . . . . . . 5845 1 104 . 1 1 9 9 GLY CA C 13 43.6 0.2 . 1 . . . . . . . . 5845 1 105 . 1 1 9 9 GLY N N 15 115.4 0.2 . 1 . . . . . . . . 5845 1 106 . 1 1 10 10 GLU H H 1 9.14 0.02 . 1 . . . . . . . . 5845 1 107 . 1 1 10 10 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 5845 1 108 . 1 1 10 10 GLU HB2 H 1 1.87 0.02 . 2 . . . . . . . . 5845 1 109 . 1 1 10 10 GLU HB3 H 1 1.91 0.02 . 2 . . . . . . . . 5845 1 110 . 1 1 10 10 GLU HG2 H 1 2.11 0.02 . 2 . . . . . . . . 5845 1 111 . 1 1 10 10 GLU HG3 H 1 2.16 0.02 . 2 . . . . . . . . 5845 1 112 . 1 1 10 10 GLU C C 13 174.8 0.2 . 1 . . . . . . . . 5845 1 113 . 1 1 10 10 GLU CA C 13 57.1 0.2 . 1 . . . . . . . . 5845 1 114 . 1 1 10 10 GLU CB C 13 28.5 0.2 . 1 . . . . . . . . 5845 1 115 . 1 1 10 10 GLU CG C 13 35.8 0.2 . 1 . . . . . . . . 5845 1 116 . 1 1 10 10 GLU N N 15 123.4 0.2 . 1 . . . . . . . . 5845 1 117 . 1 1 11 11 ASN H H 1 8.86 0.02 . 1 . . . . . . . . 5845 1 118 . 1 1 11 11 ASN HA H 1 3.57 0.02 . 1 . . . . . . . . 5845 1 119 . 1 1 11 11 ASN HB2 H 1 2.65 0.02 . 2 . . . . . . . . 5845 1 120 . 1 1 11 11 ASN HB3 H 1 3.10 0.02 . 2 . . . . . . . . 5845 1 121 . 1 1 11 11 ASN HD21 H 1 6.87 0.02 . 2 . . . . . . . . 5845 1 122 . 1 1 11 11 ASN HD22 H 1 7.51 0.02 . 2 . . . . . . . . 5845 1 123 . 1 1 11 11 ASN C C 13 171.8 0.2 . 1 . . . . . . . . 5845 1 124 . 1 1 11 11 ASN CA C 13 53.8 0.2 . 1 . . . . . . . . 5845 1 125 . 1 1 11 11 ASN CB C 13 36.8 0.2 . 1 . . . . . . . . 5845 1 126 . 1 1 11 11 ASN CG C 13 178.6 0.2 . 1 . . . . . . . . 5845 1 127 . 1 1 11 11 ASN N N 15 125.1 0.2 . 1 . . . . . . . . 5845 1 128 . 1 1 11 11 ASN ND2 N 15 111.6 0.2 . 1 . . . . . . . . 5845 1 129 . 1 1 12 12 LYS H H 1 6.74 0.02 . 1 . . . . . . . . 5845 1 130 . 1 1 12 12 LYS HA H 1 5.28 0.02 . 1 . . . . . . . . 5845 1 131 . 1 1 12 12 LYS HB2 H 1 1.70 0.02 . 2 . . . . . . . . 5845 1 132 . 1 1 12 12 LYS HB3 H 1 1.78 0.02 . 2 . . . . . . . . 5845 1 133 . 1 1 12 12 LYS HG2 H 1 0.89 0.02 . 2 . . . . . . . . 5845 1 134 . 1 1 12 12 LYS HG3 H 1 1.05 0.02 . 2 . . . . . . . . 5845 1 135 . 1 1 12 12 LYS HD2 H 1 1.49 0.02 . 2 . . . . . . . . 5845 1 136 . 1 1 12 12 LYS HD3 H 1 1.51 0.02 . 2 . . . . . . . . 5845 1 137 . 1 1 12 12 LYS HE2 H 1 2.70 0.02 . 2 . . . . . . . . 5845 1 138 . 1 1 12 12 LYS HE3 H 1 2.72 0.02 . 2 . . . . . . . . 5845 1 139 . 1 1 12 12 LYS C C 13 175.0 0.2 . 1 . . . . . . . . 5845 1 140 . 1 1 12 12 LYS CA C 13 55.1 0.2 . 1 . . . . . . . . 5845 1 141 . 1 1 12 12 LYS CB C 13 35.4 0.2 . 1 . . . . . . . . 5845 1 142 . 1 1 12 12 LYS CG C 13 22.5 0.2 . 1 . . . . . . . . 5845 1 143 . 1 1 12 12 LYS CD C 13 29.3 0.2 . 1 . . . . . . . . 5845 1 144 . 1 1 12 12 LYS CE C 13 41.1 0.2 . 1 . . . . . . . . 5845 1 145 . 1 1 12 12 LYS N N 15 108.2 0.2 . 1 . . . . . . . . 5845 1 146 . 1 1 13 13 PHE H H 1 8.82 0.02 . 1 . . . . . . . . 5845 1 147 . 1 1 13 13 PHE HA H 1 5.44 0.02 . 1 . . . . . . . . 5845 1 148 . 1 1 13 13 PHE HB2 H 1 2.72 0.02 . 2 . . . . . . . . 5845 1 149 . 1 1 13 13 PHE HB3 H 1 2.80 0.02 . 2 . . . . . . . . 5845 1 150 . 1 1 13 13 PHE HD1 H 1 7.03 0.02 . 3 . . . . . . . . 5845 1 151 . 1 1 13 13 PHE HE1 H 1 7.02 0.02 . . . . . . . . . . 5845 1 152 . 1 1 13 13 PHE C C 13 174.4 0.2 . 1 . . . . . . . . 5845 1 153 . 1 1 13 13 PHE CA C 13 57.6 0.2 . 1 . . . . . . . . 5845 1 154 . 1 1 13 13 PHE CB C 13 41.6 0.2 . 1 . . . . . . . . 5845 1 155 . 1 1 13 13 PHE CD1 C 13 131.5 0.2 . 3 . . . . . . . . 5845 1 156 . 1 1 13 13 PHE CE1 C 13 130.5 0.2 . . . . . . . . . . 5845 1 157 . 1 1 13 13 PHE N N 15 119.5 0.2 . 1 . . . . . . . . 5845 1 158 . 1 1 14 14 TYR H H 1 9.57 0.02 . 1 . . . . . . . . 5845 1 159 . 1 1 14 14 TYR HA H 1 5.49 0.02 . 1 . . . . . . . . 5845 1 160 . 1 1 14 14 TYR HB2 H 1 2.73 0.02 . 2 . . . . . . . . 5845 1 161 . 1 1 14 14 TYR HB3 H 1 3.28 0.02 . 2 . . . . . . . . 5845 1 162 . 1 1 14 14 TYR HD1 H 1 6.49 0.02 . 3 . . . . . . . . 5845 1 163 . 1 1 14 14 TYR HE1 H 1 6.26 0.02 . 3 . . . . . . . . 5845 1 164 . 1 1 14 14 TYR C C 13 171.1 0.2 . 1 . . . . . . . . 5845 1 165 . 1 1 14 14 TYR CA C 13 56.7 0.2 . 1 . . . . . . . . 5845 1 166 . 1 1 14 14 TYR CB C 13 41.7 0.2 . 1 . . . . . . . . 5845 1 167 . 1 1 14 14 TYR CD1 C 13 132.6 0.2 . 3 . . . . . . . . 5845 1 168 . 1 1 14 14 TYR CE1 C 13 118.1 0.2 . 3 . . . . . . . . 5845 1 169 . 1 1 14 14 TYR N N 15 118.6 0.2 . 1 . . . . . . . . 5845 1 170 . 1 1 15 15 ILE H H 1 8.55 0.02 . 1 . . . . . . . . 5845 1 171 . 1 1 15 15 ILE HA H 1 4.41 0.02 . 1 . . . . . . . . 5845 1 172 . 1 1 15 15 ILE HB H 1 1.42 0.02 . 1 . . . . . . . . 5845 1 173 . 1 1 15 15 ILE HG12 H 1 0.96 0.02 . 2 . . . . . . . . 5845 1 174 . 1 1 15 15 ILE HG13 H 1 1.38 0.02 . 2 . . . . . . . . 5845 1 175 . 1 1 15 15 ILE HG21 H 1 0.91 0.02 . 1 . . . . . . . . 5845 1 176 . 1 1 15 15 ILE HG22 H 1 0.91 0.02 . 1 . . . . . . . . 5845 1 177 . 1 1 15 15 ILE HG23 H 1 0.91 0.02 . 1 . . . . . . . . 5845 1 178 . 1 1 15 15 ILE HD11 H 1 0.70 0.02 . 1 . . . . . . . . 5845 1 179 . 1 1 15 15 ILE HD12 H 1 0.70 0.02 . 1 . . . . . . . . 5845 1 180 . 1 1 15 15 ILE HD13 H 1 0.70 0.02 . 1 . . . . . . . . 5845 1 181 . 1 1 15 15 ILE C C 13 175.1 0.2 . 1 . . . . . . . . 5845 1 182 . 1 1 15 15 ILE CA C 13 59.8 0.2 . 1 . . . . . . . . 5845 1 183 . 1 1 15 15 ILE CB C 13 42.1 0.2 . 1 . . . . . . . . 5845 1 184 . 1 1 15 15 ILE CG1 C 13 28.0 0.2 . 1 . . . . . . . . 5845 1 185 . 1 1 15 15 ILE CG2 C 13 17.7 0.2 . 1 . . . . . . . . 5845 1 186 . 1 1 15 15 ILE CD1 C 13 14.5 0.2 . 1 . . . . . . . . 5845 1 187 . 1 1 15 15 ILE N N 15 118.4 0.2 . 1 . . . . . . . . 5845 1 188 . 1 1 16 16 GLY H H 1 9.29 0.02 . 1 . . . . . . . . 5845 1 189 . 1 1 16 16 GLY HA2 H 1 3.98 0.02 . 2 . . . . . . . . 5845 1 190 . 1 1 16 16 GLY HA3 H 1 4.80 0.02 . 2 . . . . . . . . 5845 1 191 . 1 1 16 16 GLY C C 13 172.4 0.2 . 1 . . . . . . . . 5845 1 192 . 1 1 16 16 GLY CA C 13 43.7 0.2 . 1 . . . . . . . . 5845 1 193 . 1 1 16 16 GLY N N 15 116.2 0.2 . 1 . . . . . . . . 5845 1 194 . 1 1 17 17 ASP H H 1 8.69 0.02 . 1 . . . . . . . . 5845 1 195 . 1 1 17 17 ASP HA H 1 4.53 0.02 . 1 . . . . . . . . 5845 1 196 . 1 1 17 17 ASP HB2 H 1 2.55 0.02 . 2 . . . . . . . . 5845 1 197 . 1 1 17 17 ASP HB3 H 1 2.75 0.02 . 2 . . . . . . . . 5845 1 198 . 1 1 17 17 ASP C C 13 176.2 0.2 . 1 . . . . . . . . 5845 1 199 . 1 1 17 17 ASP CA C 13 56.2 0.2 . 1 . . . . . . . . 5845 1 200 . 1 1 17 17 ASP CB C 13 41.5 0.2 . 1 . . . . . . . . 5845 1 201 . 1 1 17 17 ASP N N 15 118.5 0.2 . 1 . . . . . . . . 5845 1 202 . 1 1 18 18 ASP H H 1 8.06 0.02 . 1 . . . . . . . . 5845 1 203 . 1 1 18 18 ASP HA H 1 4.72 0.02 . 1 . . . . . . . . 5845 1 204 . 1 1 18 18 ASP HB2 H 1 2.60 0.02 . 2 . . . . . . . . 5845 1 205 . 1 1 18 18 ASP HB3 H 1 2.75 0.02 . 2 . . . . . . . . 5845 1 206 . 1 1 18 18 ASP C C 13 175.9 0.2 . 1 . . . . . . . . 5845 1 207 . 1 1 18 18 ASP CA C 13 52.5 0.2 . 1 . . . . . . . . 5845 1 208 . 1 1 18 18 ASP CB C 13 42.7 0.2 . 1 . . . . . . . . 5845 1 209 . 1 1 18 18 ASP N N 15 116.6 0.2 . 1 . . . . . . . . 5845 1 210 . 1 1 19 19 GLU H H 1 8.72 0.02 . 1 . . . . . . . . 5845 1 211 . 1 1 19 19 GLU HA H 1 2.62 0.02 . 1 . . . . . . . . 5845 1 212 . 1 1 19 19 GLU HB2 H 1 1.43 0.02 . 2 . . . . . . . . 5845 1 213 . 1 1 19 19 GLU HB3 H 1 1.54 0.02 . 2 . . . . . . . . 5845 1 214 . 1 1 19 19 GLU HG2 H 1 1.55 0.02 . 2 . . . . . . . . 5845 1 215 . 1 1 19 19 GLU HG3 H 1 1.74 0.02 . 2 . . . . . . . . 5845 1 216 . 1 1 19 19 GLU C C 13 176.2 0.2 . 1 . . . . . . . . 5845 1 217 . 1 1 19 19 GLU CA C 13 58.7 0.2 . 1 . . . . . . . . 5845 1 218 . 1 1 19 19 GLU CB C 13 29.7 0.2 . 1 . . . . . . . . 5845 1 219 . 1 1 19 19 GLU CG C 13 35.9 0.2 . 1 . . . . . . . . 5845 1 220 . 1 1 19 19 GLU N N 15 122.6 0.2 . 1 . . . . . . . . 5845 1 221 . 1 1 20 20 ASN H H 1 8.21 0.02 . 1 . . . . . . . . 5845 1 222 . 1 1 20 20 ASN HA H 1 4.57 0.02 . 1 . . . . . . . . 5845 1 223 . 1 1 20 20 ASN HB2 H 1 2.59 0.02 . 2 . . . . . . . . 5845 1 224 . 1 1 20 20 ASN HB3 H 1 2.75 0.02 . 2 . . . . . . . . 5845 1 225 . 1 1 20 20 ASN HD21 H 1 6.98 0.02 . 2 . . . . . . . . 5845 1 226 . 1 1 20 20 ASN HD22 H 1 7.75 0.02 . 2 . . . . . . . . 5845 1 227 . 1 1 20 20 ASN C C 13 174.6 0.2 . 1 . . . . . . . . 5845 1 228 . 1 1 20 20 ASN CA C 13 53.7 0.2 . 1 . . . . . . . . 5845 1 229 . 1 1 20 20 ASN CB C 13 38.9 0.2 . 1 . . . . . . . . 5845 1 230 . 1 1 20 20 ASN CG C 13 177.1 0.2 . 1 . . . . . . . . 5845 1 231 . 1 1 20 20 ASN N N 15 115.0 0.2 . 1 . . . . . . . . 5845 1 232 . 1 1 20 20 ASN ND2 N 15 114.7 0.2 . 1 . . . . . . . . 5845 1 233 . 1 1 21 21 ASN H H 1 7.59 0.02 . 1 . . . . . . . . 5845 1 234 . 1 1 21 21 ASN HA H 1 4.81 0.02 . 1 . . . . . . . . 5845 1 235 . 1 1 21 21 ASN HB2 H 1 2.34 0.02 . 2 . . . . . . . . 5845 1 236 . 1 1 21 21 ASN HB3 H 1 2.67 0.02 . 2 . . . . . . . . 5845 1 237 . 1 1 21 21 ASN HD21 H 1 6.80 0.02 . 2 . . . . . . . . 5845 1 238 . 1 1 21 21 ASN HD22 H 1 8.10 0.02 . 2 . . . . . . . . 5845 1 239 . 1 1 21 21 ASN C C 13 173.9 0.2 . 1 . . . . . . . . 5845 1 240 . 1 1 21 21 ASN CA C 13 52.1 0.2 . 1 . . . . . . . . 5845 1 241 . 1 1 21 21 ASN CB C 13 39.2 0.2 . 1 . . . . . . . . 5845 1 242 . 1 1 21 21 ASN CG C 13 178.1 0.2 . 1 . . . . . . . . 5845 1 243 . 1 1 21 21 ASN N N 15 121.3 0.2 . 1 . . . . . . . . 5845 1 244 . 1 1 21 21 ASN ND2 N 15 115.1 0.2 . 1 . . . . . . . . 5845 1 245 . 1 1 22 22 ALA H H 1 8.14 0.02 . 1 . . . . . . . . 5845 1 246 . 1 1 22 22 ALA HA H 1 4.34 0.02 . 1 . . . . . . . . 5845 1 247 . 1 1 22 22 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 5845 1 248 . 1 1 22 22 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5845 1 249 . 1 1 22 22 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 5845 1 250 . 1 1 22 22 ALA C C 13 178.3 0.2 . 1 . . . . . . . . 5845 1 251 . 1 1 22 22 ALA CA C 13 53.2 0.2 . 1 . . . . . . . . 5845 1 252 . 1 1 22 22 ALA CB C 13 19.5 0.2 . 1 . . . . . . . . 5845 1 253 . 1 1 22 22 ALA N N 15 124.5 0.2 . 1 . . . . . . . . 5845 1 254 . 1 1 23 23 LEU H H 1 9.03 0.02 . 1 . . . . . . . . 5845 1 255 . 1 1 23 23 LEU HA H 1 4.31 0.02 . 1 . . . . . . . . 5845 1 256 . 1 1 23 23 LEU HB2 H 1 1.48 0.02 . 2 . . . . . . . . 5845 1 257 . 1 1 23 23 LEU HB3 H 1 1.53 0.02 . 2 . . . . . . . . 5845 1 258 . 1 1 23 23 LEU HG H 1 1.88 0.02 . 1 . . . . . . . . 5845 1 259 . 1 1 23 23 LEU HD11 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 260 . 1 1 23 23 LEU HD12 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 261 . 1 1 23 23 LEU HD13 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 262 . 1 1 23 23 LEU HD21 H 1 0.89 0.02 . 1 . . . . . . . . 5845 1 263 . 1 1 23 23 LEU HD22 H 1 0.89 0.02 . 1 . . . . . . . . 5845 1 264 . 1 1 23 23 LEU HD23 H 1 0.89 0.02 . 1 . . . . . . . . 5845 1 265 . 1 1 23 23 LEU C C 13 177.2 0.2 . 1 . . . . . . . . 5845 1 266 . 1 1 23 23 LEU CA C 13 56.0 0.2 . 1 . . . . . . . . 5845 1 267 . 1 1 23 23 LEU CB C 13 43.6 0.2 . 1 . . . . . . . . 5845 1 268 . 1 1 23 23 LEU CG C 13 27.4 0.2 . 1 . . . . . . . . 5845 1 269 . 1 1 23 23 LEU CD1 C 13 25.5 0.2 . 1 . . . . . . . . 5845 1 270 . 1 1 23 23 LEU CD2 C 13 22.7 0.2 . 1 . . . . . . . . 5845 1 271 . 1 1 23 23 LEU N N 15 122.0 0.2 . 1 . . . . . . . . 5845 1 272 . 1 1 24 24 ALA H H 1 7.87 0.02 . 1 . . . . . . . . 5845 1 273 . 1 1 24 24 ALA HA H 1 4.89 0.02 . 1 . . . . . . . . 5845 1 274 . 1 1 24 24 ALA HB1 H 1 1.45 0.02 . 1 . . . . . . . . 5845 1 275 . 1 1 24 24 ALA HB2 H 1 1.45 0.02 . 1 . . . . . . . . 5845 1 276 . 1 1 24 24 ALA HB3 H 1 1.45 0.02 . 1 . . . . . . . . 5845 1 277 . 1 1 24 24 ALA C C 13 175.2 0.2 . 1 . . . . . . . . 5845 1 278 . 1 1 24 24 ALA CA C 13 51.3 0.2 . 1 . . . . . . . . 5845 1 279 . 1 1 24 24 ALA CB C 13 23.5 0.2 . 1 . . . . . . . . 5845 1 280 . 1 1 24 24 ALA N N 15 118.2 0.2 . 1 . . . . . . . . 5845 1 281 . 1 1 25 25 GLU H H 1 9.43 0.02 . 1 . . . . . . . . 5845 1 282 . 1 1 25 25 GLU HA H 1 5.44 0.02 . 1 . . . . . . . . 5845 1 283 . 1 1 25 25 GLU HB2 H 1 1.85 0.02 . 2 . . . . . . . . 5845 1 284 . 1 1 25 25 GLU HB3 H 1 2.26 0.02 . 2 . . . . . . . . 5845 1 285 . 1 1 25 25 GLU HG2 H 1 2.02 0.02 . 2 . . . . . . . . 5845 1 286 . 1 1 25 25 GLU HG3 H 1 2.24 0.02 . 2 . . . . . . . . 5845 1 287 . 1 1 25 25 GLU C C 13 172.4 0.2 . 1 . . . . . . . . 5845 1 288 . 1 1 25 25 GLU CA C 13 55.7 0.2 . 1 . . . . . . . . 5845 1 289 . 1 1 25 25 GLU CB C 13 33.3 0.2 . 1 . . . . . . . . 5845 1 290 . 1 1 25 25 GLU CG C 13 33.8 0.2 . 1 . . . . . . . . 5845 1 291 . 1 1 25 25 GLU N N 15 117.1 0.2 . 1 . . . . . . . . 5845 1 292 . 1 1 26 26 ILE H H 1 9.21 0.02 . 1 . . . . . . . . 5845 1 293 . 1 1 26 26 ILE HA H 1 5.52 0.02 . 1 . . . . . . . . 5845 1 294 . 1 1 26 26 ILE HB H 1 1.67 0.02 . 1 . . . . . . . . 5845 1 295 . 1 1 26 26 ILE HG12 H 1 1.04 0.02 . 2 . . . . . . . . 5845 1 296 . 1 1 26 26 ILE HG13 H 1 2.27 0.02 . 2 . . . . . . . . 5845 1 297 . 1 1 26 26 ILE HG21 H 1 1.23 0.02 . 1 . . . . . . . . 5845 1 298 . 1 1 26 26 ILE HG22 H 1 1.23 0.02 . 1 . . . . . . . . 5845 1 299 . 1 1 26 26 ILE HG23 H 1 1.23 0.02 . 1 . . . . . . . . 5845 1 300 . 1 1 26 26 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . 5845 1 301 . 1 1 26 26 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . 5845 1 302 . 1 1 26 26 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . 5845 1 303 . 1 1 26 26 ILE C C 13 173.4 0.2 . 1 . . . . . . . . 5845 1 304 . 1 1 26 26 ILE CA C 13 59.5 0.2 . 1 . . . . . . . . 5845 1 305 . 1 1 26 26 ILE CB C 13 42.7 0.2 . 1 . . . . . . . . 5845 1 306 . 1 1 26 26 ILE CG1 C 13 28.9 0.2 . 1 . . . . . . . . 5845 1 307 . 1 1 26 26 ILE CG2 C 13 18.5 0.2 . 1 . . . . . . . . 5845 1 308 . 1 1 26 26 ILE CD1 C 13 14.5 0.2 . 1 . . . . . . . . 5845 1 309 . 1 1 26 26 ILE N N 15 121.8 0.2 . 1 . . . . . . . . 5845 1 310 . 1 1 27 27 THR H H 1 9.21 0.02 . 1 . . . . . . . . 5845 1 311 . 1 1 27 27 THR HA H 1 5.14 0.02 . 1 . . . . . . . . 5845 1 312 . 1 1 27 27 THR HB H 1 4.55 0.02 . 1 . . . . . . . . 5845 1 313 . 1 1 27 27 THR HG21 H 1 1.13 0.02 . 1 . . . . . . . . 5845 1 314 . 1 1 27 27 THR HG22 H 1 1.13 0.02 . 1 . . . . . . . . 5845 1 315 . 1 1 27 27 THR HG23 H 1 1.13 0.02 . 1 . . . . . . . . 5845 1 316 . 1 1 27 27 THR C C 13 173.0 0.2 . 1 . . . . . . . . 5845 1 317 . 1 1 27 27 THR CA C 13 59.6 0.2 . 1 . . . . . . . . 5845 1 318 . 1 1 27 27 THR CB C 13 71 0.2 . 1 . . . . . . . . 5845 1 319 . 1 1 27 27 THR CG2 C 13 21.6 0.2 . 1 . . . . . . . . 5845 1 320 . 1 1 27 27 THR N N 15 117.1 0.2 . 1 . . . . . . . . 5845 1 321 . 1 1 28 28 TYR H H 1 7.77 0.02 . 1 . . . . . . . . 5845 1 322 . 1 1 28 28 TYR HA H 1 5.76 0.02 . 1 . . . . . . . . 5845 1 323 . 1 1 28 28 TYR HB2 H 1 2.62 0.02 . 2 . . . . . . . . 5845 1 324 . 1 1 28 28 TYR HB3 H 1 2.69 0.02 . 2 . . . . . . . . 5845 1 325 . 1 1 28 28 TYR HD1 H 1 6.41 0.02 . 3 . . . . . . . . 5845 1 326 . 1 1 28 28 TYR HE1 H 1 6.50 0.02 . 3 . . . . . . . . 5845 1 327 . 1 1 28 28 TYR C C 13 173.4 0.2 . 1 . . . . . . . . 5845 1 328 . 1 1 28 28 TYR CA C 13 55.1 0.2 . 1 . . . . . . . . 5845 1 329 . 1 1 28 28 TYR CB C 13 41.9 0.2 . 1 . . . . . . . . 5845 1 330 . 1 1 28 28 TYR CD1 C 13 133.2 0.2 . 3 . . . . . . . . 5845 1 331 . 1 1 28 28 TYR CE1 C 13 117.1 0.2 . 3 . . . . . . . . 5845 1 332 . 1 1 28 28 TYR N N 15 114.4 0.2 . 1 . . . . . . . . 5845 1 333 . 1 1 29 29 ARG H H 1 8.54 0.02 . 1 . . . . . . . . 5845 1 334 . 1 1 29 29 ARG HA H 1 4.85 0.02 . 1 . . . . . . . . 5845 1 335 . 1 1 29 29 ARG HB2 H 1 1.73 0.02 . 2 . . . . . . . . 5845 1 336 . 1 1 29 29 ARG HB3 H 1 1.90 0.02 . 2 . . . . . . . . 5845 1 337 . 1 1 29 29 ARG HG2 H 1 1.58 0.02 . 2 . . . . . . . . 5845 1 338 . 1 1 29 29 ARG HG3 H 1 1.66 0.02 . 2 . . . . . . . . 5845 1 339 . 1 1 29 29 ARG HD2 H 1 3.19 0.02 . 2 . . . . . . . . 5845 1 340 . 1 1 29 29 ARG HD3 H 1 3.21 0.02 . 2 . . . . . . . . 5845 1 341 . 1 1 29 29 ARG HE H 1 7.78 0.02 . 1 . . . . . . . . 5845 1 342 . 1 1 29 29 ARG C C 13 176.2 0.2 . 1 . . . . . . . . 5845 1 343 . 1 1 29 29 ARG CA C 13 53.4 0.2 . 1 . . . . . . . . 5845 1 344 . 1 1 29 29 ARG CB C 13 34.0 0.2 . 1 . . . . . . . . 5845 1 345 . 1 1 29 29 ARG CG C 13 27.0 0.2 . 1 . . . . . . . . 5845 1 346 . 1 1 29 29 ARG CD C 13 43.2 0.2 . 1 . . . . . . . . 5845 1 347 . 1 1 29 29 ARG CZ C 13 159.5 0.2 . 1 . . . . . . . . 5845 1 348 . 1 1 29 29 ARG N N 15 115.2 0.2 . 1 . . . . . . . . 5845 1 349 . 1 1 29 29 ARG NE N 15 85.8 0.2 . 1 . . . . . . . . 5845 1 350 . 1 1 30 30 PHE H H 1 9.39 0.02 . 1 . . . . . . . . 5845 1 351 . 1 1 30 30 PHE HA H 1 4.85 0.02 . 1 . . . . . . . . 5845 1 352 . 1 1 30 30 PHE HB2 H 1 3.01 0.02 . 2 . . . . . . . . 5845 1 353 . 1 1 30 30 PHE HB3 H 1 3.15 0.02 . 2 . . . . . . . . 5845 1 354 . 1 1 30 30 PHE HD1 H 1 7.56 0.02 . 3 . . . . . . . . 5845 1 355 . 1 1 30 30 PHE HE1 H 1 7.47 0.02 . 3 . . . . . . . . 5845 1 356 . 1 1 30 30 PHE HZ H 1 7.46 0.02 . . . . . . . . . . 5845 1 357 . 1 1 30 30 PHE C C 13 177.1 0.2 . 1 . . . . . . . . 5845 1 358 . 1 1 30 30 PHE CA C 13 59.8 0.2 . 1 . . . . . . . . 5845 1 359 . 1 1 30 30 PHE CB C 13 38.8 0.2 . 1 . . . . . . . . 5845 1 360 . 1 1 30 30 PHE CD1 C 13 132.1 0.2 . 1 . . . . . . . . 5845 1 361 . 1 1 30 30 PHE CE1 C 13 131.6 0.2 . 1 . . . . . . . . 5845 1 362 . 1 1 30 30 PHE CZ C 13 129.8 0.2 . . . . . . . . . . 5845 1 363 . 1 1 30 30 PHE N N 15 122.4 0.2 . 1 . . . . . . . . 5845 1 364 . 1 1 31 31 VAL H H 1 8.81 0.02 . 1 . . . . . . . . 5845 1 365 . 1 1 31 31 VAL HA H 1 4.33 0.02 . 1 . . . . . . . . 5845 1 366 . 1 1 31 31 VAL HB H 1 2.10 0.02 . 1 . . . . . . . . 5845 1 367 . 1 1 31 31 VAL HG11 H 1 0.88 0.02 . 1 . . . . . . . . 5845 1 368 . 1 1 31 31 VAL HG12 H 1 0.88 0.02 . 1 . . . . . . . . 5845 1 369 . 1 1 31 31 VAL HG13 H 1 0.88 0.02 . 1 . . . . . . . . 5845 1 370 . 1 1 31 31 VAL HG21 H 1 0.73 0.02 . 1 . . . . . . . . 5845 1 371 . 1 1 31 31 VAL HG22 H 1 0.73 0.02 . 1 . . . . . . . . 5845 1 372 . 1 1 31 31 VAL HG23 H 1 0.73 0.02 . 1 . . . . . . . . 5845 1 373 . 1 1 31 31 VAL C C 13 175.3 0.2 . 1 . . . . . . . . 5845 1 374 . 1 1 31 31 VAL CA C 13 62.2 0.2 . 1 . . . . . . . . 5845 1 375 . 1 1 31 31 VAL CB C 13 32.9 0.2 . 1 . . . . . . . . 5845 1 376 . 1 1 31 31 VAL CG1 C 13 21.9 0.2 . 1 . . . . . . . . 5845 1 377 . 1 1 31 31 VAL CG2 C 13 19.7 0.2 . 1 . . . . . . . . 5845 1 378 . 1 1 31 31 VAL N N 15 121.2 0.2 . 1 . . . . . . . . 5845 1 379 . 1 1 32 32 ASP H H 1 8.41 0.02 . 1 . . . . . . . . 5845 1 380 . 1 1 32 32 ASP HA H 1 4.62 0.02 . 1 . . . . . . . . 5845 1 381 . 1 1 32 32 ASP HB2 H 1 2.74 0.02 . 2 . . . . . . . . 5845 1 382 . 1 1 32 32 ASP HB3 H 1 2.87 0.02 . 2 . . . . . . . . 5845 1 383 . 1 1 32 32 ASP C C 13 175.8 0.2 . 1 . . . . . . . . 5845 1 384 . 1 1 32 32 ASP CA C 13 52.9 0.2 . 1 . . . . . . . . 5845 1 385 . 1 1 32 32 ASP CB C 13 42.2 0.2 . 1 . . . . . . . . 5845 1 386 . 1 1 32 32 ASP N N 15 119.1 0.2 . 1 . . . . . . . . 5845 1 387 . 1 1 33 33 ASN H H 1 9.23 0.02 . 1 . . . . . . . . 5845 1 388 . 1 1 33 33 ASN HA H 1 4.42 0.02 . 1 . . . . . . . . 5845 1 389 . 1 1 33 33 ASN HB2 H 1 2.73 0.02 . 2 . . . . . . . . 5845 1 390 . 1 1 33 33 ASN HB3 H 1 2.80 0.02 . 2 . . . . . . . . 5845 1 391 . 1 1 33 33 ASN HD21 H 1 6.96 0.02 . 2 . . . . . . . . 5845 1 392 . 1 1 33 33 ASN HD22 H 1 7.74 0.02 . 2 . . . . . . . . 5845 1 393 . 1 1 33 33 ASN C C 13 175.5 0.2 . 1 . . . . . . . . 5845 1 394 . 1 1 33 33 ASN CA C 13 56.1 0.2 . 1 . . . . . . . . 5845 1 395 . 1 1 33 33 ASN CB C 13 38.3 0.2 . 1 . . . . . . . . 5845 1 396 . 1 1 33 33 ASN CG C 13 176.6 0.2 . 1 . . . . . . . . 5845 1 397 . 1 1 33 33 ASN N N 15 116.8 0.2 . 1 . . . . . . . . 5845 1 398 . 1 1 33 33 ASN ND2 N 15 113.6 0.2 . 1 . . . . . . . . 5845 1 399 . 1 1 34 34 ASN H H 1 8.73 0.02 . 1 . . . . . . . . 5845 1 400 . 1 1 34 34 ASN HA H 1 4.95 0.02 . 1 . . . . . . . . 5845 1 401 . 1 1 34 34 ASN HB2 H 1 2.97 0.02 . 2 . . . . . . . . 5845 1 402 . 1 1 34 34 ASN HB3 H 1 3.17 0.02 . 2 . . . . . . . . 5845 1 403 . 1 1 34 34 ASN HD21 H 1 6.90 0.02 . 2 . . . . . . . . 5845 1 404 . 1 1 34 34 ASN HD22 H 1 7.67 0.02 . 2 . . . . . . . . 5845 1 405 . 1 1 34 34 ASN C C 13 173.8 0.2 . 1 . . . . . . . . 5845 1 406 . 1 1 34 34 ASN CA C 13 53.2 0.2 . 1 . . . . . . . . 5845 1 407 . 1 1 34 34 ASN CB C 13 39.1 0.2 . 1 . . . . . . . . 5845 1 408 . 1 1 34 34 ASN CG C 13 178.2 0.2 . 1 . . . . . . . . 5845 1 409 . 1 1 34 34 ASN N N 15 114.4 0.2 . 1 . . . . . . . . 5845 1 410 . 1 1 34 34 ASN ND2 N 15 112.4 0.2 . 1 . . . . . . . . 5845 1 411 . 1 1 35 35 GLU H H 1 7.64 0.02 . 1 . . . . . . . . 5845 1 412 . 1 1 35 35 GLU HA H 1 5.24 0.02 . 1 . . . . . . . . 5845 1 413 . 1 1 35 35 GLU HB2 H 1 1.69 0.02 . 2 . . . . . . . . 5845 1 414 . 1 1 35 35 GLU HB3 H 1 1.82 0.02 . 2 . . . . . . . . 5845 1 415 . 1 1 35 35 GLU HG2 H 1 1.87 0.02 . 2 . . . . . . . . 5845 1 416 . 1 1 35 35 GLU HG3 H 1 2.01 0.02 . 2 . . . . . . . . 5845 1 417 . 1 1 35 35 GLU C C 13 174.6 0.2 . 1 . . . . . . . . 5845 1 418 . 1 1 35 35 GLU CA C 13 55.2 0.2 . 1 . . . . . . . . 5845 1 419 . 1 1 35 35 GLU CB C 13 33.2 0.2 . 1 . . . . . . . . 5845 1 420 . 1 1 35 35 GLU CG C 13 35.1 0.2 . 1 . . . . . . . . 5845 1 421 . 1 1 35 35 GLU N N 15 119.8 0.2 . 1 . . . . . . . . 5845 1 422 . 1 1 36 36 ILE H H 1 8.84 0.02 . 1 . . . . . . . . 5845 1 423 . 1 1 36 36 ILE HA H 1 5.11 0.02 . 1 . . . . . . . . 5845 1 424 . 1 1 36 36 ILE HB H 1 1.33 0.02 . 1 . . . . . . . . 5845 1 425 . 1 1 36 36 ILE HG12 H 1 0.69 0.02 . 2 . . . . . . . . 5845 1 426 . 1 1 36 36 ILE HG13 H 1 1.36 0.02 . 2 . . . . . . . . 5845 1 427 . 1 1 36 36 ILE HG21 H 1 -0.01 0.02 . 1 . . . . . . . . 5845 1 428 . 1 1 36 36 ILE HG22 H 1 -0.01 0.02 . 1 . . . . . . . . 5845 1 429 . 1 1 36 36 ILE HG23 H 1 -0.01 0.02 . 1 . . . . . . . . 5845 1 430 . 1 1 36 36 ILE HD11 H 1 -0.02 0.02 . 1 . . . . . . . . 5845 1 431 . 1 1 36 36 ILE HD12 H 1 -0.02 0.02 . 1 . . . . . . . . 5845 1 432 . 1 1 36 36 ILE HD13 H 1 -0.02 0.02 . 1 . . . . . . . . 5845 1 433 . 1 1 36 36 ILE C C 13 172.8 0.2 . 1 . . . . . . . . 5845 1 434 . 1 1 36 36 ILE CA C 13 58.2 0.2 . 1 . . . . . . . . 5845 1 435 . 1 1 36 36 ILE CB C 13 41.7 0.2 . 1 . . . . . . . . 5845 1 436 . 1 1 36 36 ILE CG1 C 13 25.3 0.2 . 1 . . . . . . . . 5845 1 437 . 1 1 36 36 ILE CG2 C 13 17.9 0.2 . 1 . . . . . . . . 5845 1 438 . 1 1 36 36 ILE CD1 C 13 12.4 0.2 . 1 . . . . . . . . 5845 1 439 . 1 1 36 36 ILE N N 15 117.9 0.2 . 1 . . . . . . . . 5845 1 440 . 1 1 37 37 ASN H H 1 9.19 0.02 . 1 . . . . . . . . 5845 1 441 . 1 1 37 37 ASN HA H 1 5.47 0.02 . 1 . . . . . . . . 5845 1 442 . 1 1 37 37 ASN HB2 H 1 2.16 0.02 . 2 . . . . . . . . 5845 1 443 . 1 1 37 37 ASN HB3 H 1 2.58 0.02 . 2 . . . . . . . . 5845 1 444 . 1 1 37 37 ASN HD21 H 1 6.88 0.02 . 2 . . . . . . . . 5845 1 445 . 1 1 37 37 ASN HD22 H 1 7.06 0.02 . 2 . . . . . . . . 5845 1 446 . 1 1 37 37 ASN C C 13 176.2 0.2 . 1 . . . . . . . . 5845 1 447 . 1 1 37 37 ASN CA C 13 50.7 0.2 . 1 . . . . . . . . 5845 1 448 . 1 1 37 37 ASN CB C 13 42.0 0.2 . 1 . . . . . . . . 5845 1 449 . 1 1 37 37 ASN CG C 13 175.0 0.2 . 1 . . . . . . . . 5845 1 450 . 1 1 37 37 ASN N N 15 118.4 0.2 . 1 . . . . . . . . 5845 1 451 . 1 1 37 37 ASN ND2 N 15 111.3 0.2 . 1 . . . . . . . . 5845 1 452 . 1 1 38 38 ILE H H 1 8.86 0.02 . 1 . . . . . . . . 5845 1 453 . 1 1 38 38 ILE HA H 1 4.53 0.02 . 1 . . . . . . . . 5845 1 454 . 1 1 38 38 ILE HB H 1 1.74 0.02 . 1 . . . . . . . . 5845 1 455 . 1 1 38 38 ILE HG12 H 1 0.90 0.02 . 2 . . . . . . . . 5845 1 456 . 1 1 38 38 ILE HG13 H 1 1.71 0.02 . 2 . . . . . . . . 5845 1 457 . 1 1 38 38 ILE HG21 H 1 0.99 0.02 . 1 . . . . . . . . 5845 1 458 . 1 1 38 38 ILE HG22 H 1 0.99 0.02 . 1 . . . . . . . . 5845 1 459 . 1 1 38 38 ILE HG23 H 1 0.99 0.02 . 1 . . . . . . . . 5845 1 460 . 1 1 38 38 ILE HD11 H 1 0.74 0.02 . 1 . . . . . . . . 5845 1 461 . 1 1 38 38 ILE HD12 H 1 0.74 0.02 . 1 . . . . . . . . 5845 1 462 . 1 1 38 38 ILE HD13 H 1 0.74 0.02 . 1 . . . . . . . . 5845 1 463 . 1 1 38 38 ILE C C 13 174.5 0.2 . 1 . . . . . . . . 5845 1 464 . 1 1 38 38 ILE CA C 13 62.0 0.2 . 1 . . . . . . . . 5845 1 465 . 1 1 38 38 ILE CB C 13 38.5 0.2 . 1 . . . . . . . . 5845 1 466 . 1 1 38 38 ILE CG1 C 13 27.3 0.2 . 1 . . . . . . . . 5845 1 467 . 1 1 38 38 ILE CG2 C 13 17.2 0.2 . 1 . . . . . . . . 5845 1 468 . 1 1 38 38 ILE CD1 C 13 15.4 0.2 . 1 . . . . . . . . 5845 1 469 . 1 1 38 38 ILE N N 15 125.2 0.2 . 1 . . . . . . . . 5845 1 470 . 1 1 39 39 ASP H H 1 8.92 0.02 . 1 . . . . . . . . 5845 1 471 . 1 1 39 39 ASP HA H 1 4.79 0.02 . 1 . . . . . . . . 5845 1 472 . 1 1 39 39 ASP HB2 H 1 2.43 0.02 . 2 . . . . . . . . 5845 1 473 . 1 1 39 39 ASP HB3 H 1 2.65 0.02 . 2 . . . . . . . . 5845 1 474 . 1 1 39 39 ASP C C 13 177.5 0.2 . 1 . . . . . . . . 5845 1 475 . 1 1 39 39 ASP CA C 13 54.2 0.2 . 1 . . . . . . . . 5845 1 476 . 1 1 39 39 ASP CB C 13 41.7 0.2 . 1 . . . . . . . . 5845 1 477 . 1 1 39 39 ASP N N 15 128.9 0.2 . 1 . . . . . . . . 5845 1 478 . 1 1 40 40 HIS H H 1 7.60 0.02 . 1 . . . . . . . . 5845 1 479 . 1 1 40 40 HIS HA H 1 4.96 0.02 . 1 . . . . . . . . 5845 1 480 . 1 1 40 40 HIS HB2 H 1 3.23 0.02 . 2 . . . . . . . . 5845 1 481 . 1 1 40 40 HIS HB3 H 1 3.31 0.02 . 2 . . . . . . . . 5845 1 482 . 1 1 40 40 HIS HD2 H 1 7.02 0.02 . 1 . . . . . . . . 5845 1 483 . 1 1 40 40 HIS C C 13 171.2 0.2 . 1 . . . . . . . . 5845 1 484 . 1 1 40 40 HIS CA C 13 57.6 0.2 . 1 . . . . . . . . 5845 1 485 . 1 1 40 40 HIS CB C 13 30.7 0.2 . 1 . . . . . . . . 5845 1 486 . 1 1 40 40 HIS CD2 C 13 119.8 0.2 . 1 . . . . . . . . 5845 1 487 . 1 1 40 40 HIS N N 15 119.6 0.2 . 1 . . . . . . . . 5845 1 488 . 1 1 41 41 THR H H 1 7.69 0.02 . 1 . . . . . . . . 5845 1 489 . 1 1 41 41 THR HA H 1 4.74 0.02 . 1 . . . . . . . . 5845 1 490 . 1 1 41 41 THR HB H 1 3.78 0.02 . 1 . . . . . . . . 5845 1 491 . 1 1 41 41 THR HG21 H 1 0.90 0.02 . 1 . . . . . . . . 5845 1 492 . 1 1 41 41 THR HG22 H 1 0.90 0.02 . 1 . . . . . . . . 5845 1 493 . 1 1 41 41 THR HG23 H 1 0.90 0.02 . 1 . . . . . . . . 5845 1 494 . 1 1 41 41 THR C C 13 173.2 0.2 . 1 . . . . . . . . 5845 1 495 . 1 1 41 41 THR CA C 13 62.5 0.2 . 1 . . . . . . . . 5845 1 496 . 1 1 41 41 THR CB C 13 68.3 0.2 . 1 . . . . . . . . 5845 1 497 . 1 1 41 41 THR CG2 C 13 20.6 0.2 . 1 . . . . . . . . 5845 1 498 . 1 1 41 41 THR N N 15 126.6 0.2 . 1 . . . . . . . . 5845 1 499 . 1 1 42 42 GLY H H 1 9.23 0.02 . 1 . . . . . . . . 5845 1 500 . 1 1 42 42 GLY HA2 H 1 3.60 0.02 . 2 . . . . . . . . 5845 1 501 . 1 1 42 42 GLY HA3 H 1 4.45 0.02 . 2 . . . . . . . . 5845 1 502 . 1 1 42 42 GLY C C 13 171.4 0.2 . 1 . . . . . . . . 5845 1 503 . 1 1 42 42 GLY CA C 13 45.1 0.2 . 1 . . . . . . . . 5845 1 504 . 1 1 42 42 GLY N N 15 113.9 0.2 . 1 . . . . . . . . 5845 1 505 . 1 1 43 43 VAL H H 1 8.27 0.02 . 1 . . . . . . . . 5845 1 506 . 1 1 43 43 VAL HA H 1 4.16 0.02 . 1 . . . . . . . . 5845 1 507 . 1 1 43 43 VAL HB H 1 1.83 0.02 . 1 . . . . . . . . 5845 1 508 . 1 1 43 43 VAL HG11 H 1 0.89 0.02 . 1 . . . . . . . . 5845 1 509 . 1 1 43 43 VAL HG12 H 1 0.89 0.02 . 1 . . . . . . . . 5845 1 510 . 1 1 43 43 VAL HG13 H 1 0.89 0.02 . 1 . . . . . . . . 5845 1 511 . 1 1 43 43 VAL HG21 H 1 0.65 0.02 . 1 . . . . . . . . 5845 1 512 . 1 1 43 43 VAL HG22 H 1 0.65 0.02 . 1 . . . . . . . . 5845 1 513 . 1 1 43 43 VAL HG23 H 1 0.65 0.02 . 1 . . . . . . . . 5845 1 514 . 1 1 43 43 VAL C C 13 175.0 0.2 . 1 . . . . . . . . 5845 1 515 . 1 1 43 43 VAL CA C 13 61.6 0.2 . 1 . . . . . . . . 5845 1 516 . 1 1 43 43 VAL CB C 13 35.3 0.2 . 1 . . . . . . . . 5845 1 517 . 1 1 43 43 VAL CG1 C 13 21.4 0.2 . 1 . . . . . . . . 5845 1 518 . 1 1 43 43 VAL CG2 C 13 20.3 0.2 . 1 . . . . . . . . 5845 1 519 . 1 1 43 43 VAL N N 15 121.9 0.2 . 1 . . . . . . . . 5845 1 520 . 1 1 44 44 SER H H 1 8.19 0.02 . 1 . . . . . . . . 5845 1 521 . 1 1 44 44 SER HA H 1 4.37 0.02 . 1 . . . . . . . . 5845 1 522 . 1 1 44 44 SER HB2 H 1 4.02 0.02 . 2 . . . . . . . . 5845 1 523 . 1 1 44 44 SER HB3 H 1 4.26 0.02 . 2 . . . . . . . . 5845 1 524 . 1 1 44 44 SER C C 13 175.8 0.2 . 1 . . . . . . . . 5845 1 525 . 1 1 44 44 SER CA C 13 58.9 0.2 . 1 . . . . . . . . 5845 1 526 . 1 1 44 44 SER CB C 13 64.1 0.2 . 1 . . . . . . . . 5845 1 527 . 1 1 44 44 SER N N 15 121.9 0.2 . 1 . . . . . . . . 5845 1 528 . 1 1 45 45 ASP H H 1 8.99 0.02 . 1 . . . . . . . . 5845 1 529 . 1 1 45 45 ASP HA H 1 4.35 0.02 . 1 . . . . . . . . 5845 1 530 . 1 1 45 45 ASP HB2 H 1 2.64 0.02 . 2 . . . . . . . . 5845 1 531 . 1 1 45 45 ASP HB3 H 1 2.71 0.02 . 2 . . . . . . . . 5845 1 532 . 1 1 45 45 ASP C C 13 179.0 0.2 . 1 . . . . . . . . 5845 1 533 . 1 1 45 45 ASP CA C 13 57.5 0.2 . 1 . . . . . . . . 5845 1 534 . 1 1 45 45 ASP CB C 13 40.4 0.2 . 1 . . . . . . . . 5845 1 535 . 1 1 45 45 ASP N N 15 124.3 0.2 . 1 . . . . . . . . 5845 1 536 . 1 1 46 46 GLU H H 1 8.89 0.02 . 1 . . . . . . . . 5845 1 537 . 1 1 46 46 GLU HA H 1 4.12 0.02 . 1 . . . . . . . . 5845 1 538 . 1 1 46 46 GLU HB2 H 1 1.87 0.02 . 2 . . . . . . . . 5845 1 539 . 1 1 46 46 GLU HB3 H 1 2.00 0.02 . 2 . . . . . . . . 5845 1 540 . 1 1 46 46 GLU HG2 H 1 2.24 0.02 . 2 . . . . . . . . 5845 1 541 . 1 1 46 46 GLU HG3 H 1 2.28 0.02 . 2 . . . . . . . . 5845 1 542 . 1 1 46 46 GLU C C 13 177.4 0.2 . 1 . . . . . . . . 5845 1 543 . 1 1 46 46 GLU CA C 13 58.9 0.2 . 1 . . . . . . . . 5845 1 544 . 1 1 46 46 GLU CB C 13 29.5 0.2 . 1 . . . . . . . . 5845 1 545 . 1 1 46 46 GLU CG C 13 36.4 0.2 . 1 . . . . . . . . 5845 1 546 . 1 1 46 46 GLU N N 15 119.0 0.2 . 1 . . . . . . . . 5845 1 547 . 1 1 47 47 LEU H H 1 7.54 0.02 . 1 . . . . . . . . 5845 1 548 . 1 1 47 47 LEU HA H 1 4.51 0.02 . 1 . . . . . . . . 5845 1 549 . 1 1 47 47 LEU HB2 H 1 1.54 0.02 . 2 . . . . . . . . 5845 1 550 . 1 1 47 47 LEU HB3 H 1 1.67 0.02 . 2 . . . . . . . . 5845 1 551 . 1 1 47 47 LEU HG H 1 1.52 0.02 . 1 . . . . . . . . 5845 1 552 . 1 1 47 47 LEU HD11 H 1 0.86 0.02 . 1 . . . . . . . . 5845 1 553 . 1 1 47 47 LEU HD12 H 1 0.86 0.02 . 1 . . . . . . . . 5845 1 554 . 1 1 47 47 LEU HD13 H 1 0.86 0.02 . 1 . . . . . . . . 5845 1 555 . 1 1 47 47 LEU HD21 H 1 0.82 0.02 . 1 . . . . . . . . 5845 1 556 . 1 1 47 47 LEU HD22 H 1 0.82 0.02 . 1 . . . . . . . . 5845 1 557 . 1 1 47 47 LEU HD23 H 1 0.82 0.02 . 1 . . . . . . . . 5845 1 558 . 1 1 47 47 LEU C C 13 177.3 0.2 . 1 . . . . . . . . 5845 1 559 . 1 1 47 47 LEU CA C 13 54.1 0.2 . 1 . . . . . . . . 5845 1 560 . 1 1 47 47 LEU CB C 13 42.1 0.2 . 1 . . . . . . . . 5845 1 561 . 1 1 47 47 LEU CG C 13 27.4 0.2 . 1 . . . . . . . . 5845 1 562 . 1 1 47 47 LEU CD1 C 13 26.7 0.2 . 1 . . . . . . . . 5845 1 563 . 1 1 47 47 LEU CD2 C 13 23.3 0.2 . 1 . . . . . . . . 5845 1 564 . 1 1 47 47 LEU N N 15 117.9 0.2 . 1 . . . . . . . . 5845 1 565 . 1 1 48 48 GLY H H 1 7.94 0.02 . 1 . . . . . . . . 5845 1 566 . 1 1 48 48 GLY HA2 H 1 3.86 0.02 . 2 . . . . . . . . 5845 1 567 . 1 1 48 48 GLY HA3 H 1 3.96 0.02 . 2 . . . . . . . . 5845 1 568 . 1 1 48 48 GLY C C 13 175.3 0.2 . 1 . . . . . . . . 5845 1 569 . 1 1 48 48 GLY CA C 13 46.5 0.2 . 1 . . . . . . . . 5845 1 570 . 1 1 48 48 GLY N N 15 108.4 0.2 . 1 . . . . . . . . 5845 1 571 . 1 1 49 49 GLY H H 1 8.65 0.02 . 1 . . . . . . . . 5845 1 572 . 1 1 49 49 GLY HA2 H 1 3.91 0.02 . 2 . . . . . . . . 5845 1 573 . 1 1 49 49 GLY HA3 H 1 4.06 0.02 . 2 . . . . . . . . 5845 1 574 . 1 1 49 49 GLY C C 13 175.1 0.2 . 1 . . . . . . . . 5845 1 575 . 1 1 49 49 GLY CA C 13 46.4 0.2 . 1 . . . . . . . . 5845 1 576 . 1 1 49 49 GLY N N 15 110.1 0.2 . 1 . . . . . . . . 5845 1 577 . 1 1 50 50 GLN H H 1 8.13 0.02 . 1 . . . . . . . . 5845 1 578 . 1 1 50 50 GLN HA H 1 4.54 0.02 . 1 . . . . . . . . 5845 1 579 . 1 1 50 50 GLN HB2 H 1 1.85 0.02 . 2 . . . . . . . . 5845 1 580 . 1 1 50 50 GLN HB3 H 1 2.36 0.02 . 2 . . . . . . . . 5845 1 581 . 1 1 50 50 GLN HG2 H 1 2.20 0.02 . 2 . . . . . . . . 5845 1 582 . 1 1 50 50 GLN HG3 H 1 2.21 0.02 . 2 . . . . . . . . 5845 1 583 . 1 1 50 50 GLN HE21 H 1 6.78 0.02 . 2 . . . . . . . . 5845 1 584 . 1 1 50 50 GLN HE22 H 1 7.48 0.02 . 2 . . . . . . . . 5845 1 585 . 1 1 50 50 GLN C C 13 176.3 0.2 . 1 . . . . . . . . 5845 1 586 . 1 1 50 50 GLN CA C 13 55.6 0.2 . 1 . . . . . . . . 5845 1 587 . 1 1 50 50 GLN CB C 13 30.1 0.2 . 1 . . . . . . . . 5845 1 588 . 1 1 50 50 GLN CG C 13 34.1 0.2 . 1 . . . . . . . . 5845 1 589 . 1 1 50 50 GLN CD C 13 179.9 0.2 . 1 . . . . . . . . 5845 1 590 . 1 1 50 50 GLN N N 15 117.4 0.2 . 1 . . . . . . . . 5845 1 591 . 1 1 50 50 GLN NE2 N 15 111.5 0.2 . 1 . . . . . . . . 5845 1 592 . 1 1 51 51 GLY H H 1 8.75 0.02 . 1 . . . . . . . . 5845 1 593 . 1 1 51 51 GLY HA2 H 1 3.98 0.02 . 2 . . . . . . . . 5845 1 594 . 1 1 51 51 GLY HA3 H 1 4.08 0.02 . 2 . . . . . . . . 5845 1 595 . 1 1 51 51 GLY C C 13 176.6 0.2 . 1 . . . . . . . . 5845 1 596 . 1 1 51 51 GLY CA C 13 46.8 0.2 . 1 . . . . . . . . 5845 1 597 . 1 1 51 51 GLY N N 15 110.6 0.2 . 1 . . . . . . . . 5845 1 598 . 1 1 52 52 VAL H H 1 8.61 0.02 . 1 . . . . . . . . 5845 1 599 . 1 1 52 52 VAL HA H 1 3.48 0.02 . 1 . . . . . . . . 5845 1 600 . 1 1 52 52 VAL HB H 1 2.04 0.02 . 1 . . . . . . . . 5845 1 601 . 1 1 52 52 VAL HG11 H 1 0.78 0.02 . 1 . . . . . . . . 5845 1 602 . 1 1 52 52 VAL HG12 H 1 0.78 0.02 . 1 . . . . . . . . 5845 1 603 . 1 1 52 52 VAL HG13 H 1 0.78 0.02 . 1 . . . . . . . . 5845 1 604 . 1 1 52 52 VAL HG21 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 605 . 1 1 52 52 VAL HG22 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 606 . 1 1 52 52 VAL HG23 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 607 . 1 1 52 52 VAL C C 13 177.5 0.2 . 1 . . . . . . . . 5845 1 608 . 1 1 52 52 VAL CA C 13 66.3 0.2 . 1 . . . . . . . . 5845 1 609 . 1 1 52 52 VAL CB C 13 31.1 0.2 . 1 . . . . . . . . 5845 1 610 . 1 1 52 52 VAL CG1 C 13 22.6 0.2 . 1 . . . . . . . . 5845 1 611 . 1 1 52 52 VAL CG2 C 13 23.9 0.2 . 1 . . . . . . . . 5845 1 612 . 1 1 52 52 VAL N N 15 119.5 0.2 . 1 . . . . . . . . 5845 1 613 . 1 1 53 53 GLY H H 1 8.74 0.02 . 1 . . . . . . . . 5845 1 614 . 1 1 53 53 GLY HA2 H 1 3.34 0.02 . 2 . . . . . . . . 5845 1 615 . 1 1 53 53 GLY HA3 H 1 3.58 0.02 . 2 . . . . . . . . 5845 1 616 . 1 1 53 53 GLY C C 13 175.1 0.2 . 1 . . . . . . . . 5845 1 617 . 1 1 53 53 GLY CA C 13 47.6 0.2 . 1 . . . . . . . . 5845 1 618 . 1 1 53 53 GLY N N 15 109.2 0.2 . 1 . . . . . . . . 5845 1 619 . 1 1 54 54 LYS H H 1 7.87 0.02 . 1 . . . . . . . . 5845 1 620 . 1 1 54 54 LYS HA H 1 4.02 0.02 . 1 . . . . . . . . 5845 1 621 . 1 1 54 54 LYS HB2 H 1 1.87 0.02 . 2 . . . . . . . . 5845 1 622 . 1 1 54 54 LYS HB3 H 1 1.89 0.02 . 2 . . . . . . . . 5845 1 623 . 1 1 54 54 LYS HG2 H 1 1.44 0.02 . 2 . . . . . . . . 5845 1 624 . 1 1 54 54 LYS HG3 H 1 1.63 0.02 . 2 . . . . . . . . 5845 1 625 . 1 1 54 54 LYS HD2 H 1 1.70 0.02 . 2 . . . . . . . . 5845 1 626 . 1 1 54 54 LYS HD3 H 1 1.72 0.02 . 2 . . . . . . . . 5845 1 627 . 1 1 54 54 LYS HE2 H 1 2.97 0.02 . 2 . . . . . . . . 5845 1 628 . 1 1 54 54 LYS HE3 H 1 2.99 0.02 . 2 . . . . . . . . 5845 1 629 . 1 1 54 54 LYS C C 13 179.1 0.2 . 1 . . . . . . . . 5845 1 630 . 1 1 54 54 LYS CA C 13 59.8 0.2 . 1 . . . . . . . . 5845 1 631 . 1 1 54 54 LYS CB C 13 32.5 0.2 . 1 . . . . . . . . 5845 1 632 . 1 1 54 54 LYS CG C 13 25.8 0.2 . 1 . . . . . . . . 5845 1 633 . 1 1 54 54 LYS CD C 13 29.3 0.2 . 1 . . . . . . . . 5845 1 634 . 1 1 54 54 LYS CE C 13 42.0 0.2 . 1 . . . . . . . . 5845 1 635 . 1 1 54 54 LYS N N 15 119.7 0.2 . 1 . . . . . . . . 5845 1 636 . 1 1 55 55 LYS H H 1 7.50 0.02 . 1 . . . . . . . . 5845 1 637 . 1 1 55 55 LYS HA H 1 3.97 0.02 . 1 . . . . . . . . 5845 1 638 . 1 1 55 55 LYS HB2 H 1 1.86 0.02 . 2 . . . . . . . . 5845 1 639 . 1 1 55 55 LYS HB3 H 1 1.88 0.02 . 2 . . . . . . . . 5845 1 640 . 1 1 55 55 LYS HG2 H 1 1.42 0.02 . 2 . . . . . . . . 5845 1 641 . 1 1 55 55 LYS HG3 H 1 1.62 0.02 . 2 . . . . . . . . 5845 1 642 . 1 1 55 55 LYS HD2 H 1 1.73 0.02 . 2 . . . . . . . . 5845 1 643 . 1 1 55 55 LYS HD3 H 1 1.75 0.02 . 2 . . . . . . . . 5845 1 644 . 1 1 55 55 LYS HE2 H 1 3.00 0.02 . 2 . . . . . . . . 5845 1 645 . 1 1 55 55 LYS HE3 H 1 3.02 0.02 . 2 . . . . . . . . 5845 1 646 . 1 1 55 55 LYS C C 13 179.4 0.2 . 1 . . . . . . . . 5845 1 647 . 1 1 55 55 LYS CA C 13 59.7 0.2 . 1 . . . . . . . . 5845 1 648 . 1 1 55 55 LYS CB C 13 32.8 0.2 . 1 . . . . . . . . 5845 1 649 . 1 1 55 55 LYS CG C 13 25.7 0.2 . 1 . . . . . . . . 5845 1 650 . 1 1 55 55 LYS CD C 13 29.9 0.2 . 1 . . . . . . . . 5845 1 651 . 1 1 55 55 LYS CE C 13 41.7 0.2 . 1 . . . . . . . . 5845 1 652 . 1 1 55 55 LYS N N 15 120.4 0.2 . 1 . . . . . . . . 5845 1 653 . 1 1 56 56 LEU H H 1 8.36 0.02 . 1 . . . . . . . . 5845 1 654 . 1 1 56 56 LEU HA H 1 3.86 0.02 . 1 . . . . . . . . 5845 1 655 . 1 1 56 56 LEU HB2 H 1 1.30 0.02 . 2 . . . . . . . . 5845 1 656 . 1 1 56 56 LEU HB3 H 1 1.94 0.02 . 2 . . . . . . . . 5845 1 657 . 1 1 56 56 LEU HG H 1 1.64 0.02 . 1 . . . . . . . . 5845 1 658 . 1 1 56 56 LEU HD11 H 1 0.65 0.02 . 1 . . . . . . . . 5845 1 659 . 1 1 56 56 LEU HD12 H 1 0.65 0.02 . 1 . . . . . . . . 5845 1 660 . 1 1 56 56 LEU HD13 H 1 0.65 0.02 . 1 . . . . . . . . 5845 1 661 . 1 1 56 56 LEU HD21 H 1 0.70 0.02 . 1 . . . . . . . . 5845 1 662 . 1 1 56 56 LEU HD22 H 1 0.70 0.02 . 1 . . . . . . . . 5845 1 663 . 1 1 56 56 LEU HD23 H 1 0.70 0.02 . 1 . . . . . . . . 5845 1 664 . 1 1 56 56 LEU C C 13 177.7 0.2 . 1 . . . . . . . . 5845 1 665 . 1 1 56 56 LEU CA C 13 57.8 0.2 . 1 . . . . . . . . 5845 1 666 . 1 1 56 56 LEU CB C 13 41.0 0.2 . 1 . . . . . . . . 5845 1 667 . 1 1 56 56 LEU CG C 13 26.4 0.2 . 1 . . . . . . . . 5845 1 668 . 1 1 56 56 LEU CD1 C 13 26.8 0.2 . 1 . . . . . . . . 5845 1 669 . 1 1 56 56 LEU CD2 C 13 22.6 0.2 . 1 . . . . . . . . 5845 1 670 . 1 1 56 56 LEU N N 15 120.9 0.2 . 1 . . . . . . . . 5845 1 671 . 1 1 57 57 LEU H H 1 7.94 0.02 . 1 . . . . . . . . 5845 1 672 . 1 1 57 57 LEU HA H 1 3.88 0.02 . 1 . . . . . . . . 5845 1 673 . 1 1 57 57 LEU HB2 H 1 1.39 0.02 . 2 . . . . . . . . 5845 1 674 . 1 1 57 57 LEU HB3 H 1 1.92 0.02 . 2 . . . . . . . . 5845 1 675 . 1 1 57 57 LEU HG H 1 1.38 0.02 . 1 . . . . . . . . 5845 1 676 . 1 1 57 57 LEU HD11 H 1 0.66 0.02 . 1 . . . . . . . . 5845 1 677 . 1 1 57 57 LEU HD12 H 1 0.66 0.02 . 1 . . . . . . . . 5845 1 678 . 1 1 57 57 LEU HD13 H 1 0.66 0.02 . 1 . . . . . . . . 5845 1 679 . 1 1 57 57 LEU HD21 H 1 0.80 0.02 . 1 . . . . . . . . 5845 1 680 . 1 1 57 57 LEU HD22 H 1 0.80 0.02 . 1 . . . . . . . . 5845 1 681 . 1 1 57 57 LEU HD23 H 1 0.80 0.02 . 1 . . . . . . . . 5845 1 682 . 1 1 57 57 LEU C C 13 178.0 0.2 . 1 . . . . . . . . 5845 1 683 . 1 1 57 57 LEU CA C 13 57.6 0.2 . 1 . . . . . . . . 5845 1 684 . 1 1 57 57 LEU CB C 13 41.6 0.2 . 1 . . . . . . . . 5845 1 685 . 1 1 57 57 LEU CG C 13 26.8 0.2 . 1 . . . . . . . . 5845 1 686 . 1 1 57 57 LEU CD1 C 13 23.6 0.2 . 1 . . . . . . . . 5845 1 687 . 1 1 57 57 LEU CD2 C 13 26.8 0.2 . 1 . . . . . . . . 5845 1 688 . 1 1 57 57 LEU N N 15 118.6 0.2 . 1 . . . . . . . . 5845 1 689 . 1 1 58 58 LYS H H 1 7.87 0.02 . 1 . . . . . . . . 5845 1 690 . 1 1 58 58 LYS HA H 1 3.63 0.02 . 1 . . . . . . . . 5845 1 691 . 1 1 58 58 LYS HB2 H 1 1.80 0.02 . 2 . . . . . . . . 5845 1 692 . 1 1 58 58 LYS HB3 H 1 1.89 0.02 . 2 . . . . . . . . 5845 1 693 . 1 1 58 58 LYS HG2 H 1 1.40 0.02 . 2 . . . . . . . . 5845 1 694 . 1 1 58 58 LYS HG3 H 1 1.42 0.02 . 2 . . . . . . . . 5845 1 695 . 1 1 58 58 LYS HD2 H 1 1.69 0.02 . 2 . . . . . . . . 5845 1 696 . 1 1 58 58 LYS HD3 H 1 1.71 0.02 . 2 . . . . . . . . 5845 1 697 . 1 1 58 58 LYS HE2 H 1 2.98 0.02 . 2 . . . . . . . . 5845 1 698 . 1 1 58 58 LYS HE3 H 1 2.97 0.02 . 2 . . . . . . . . 5845 1 699 . 1 1 58 58 LYS C C 13 177.2 0.2 . 1 . . . . . . . . 5845 1 700 . 1 1 58 58 LYS CA C 13 59.5 0.2 . 1 . . . . . . . . 5845 1 701 . 1 1 58 58 LYS CB C 13 32.4 0.2 . 1 . . . . . . . . 5845 1 702 . 1 1 58 58 LYS CG C 13 24.7 0.2 . 1 . . . . . . . . 5845 1 703 . 1 1 58 58 LYS CD C 13 29.4 0.2 . 1 . . . . . . . . 5845 1 704 . 1 1 58 58 LYS CE C 13 42.2 0.2 . 1 . . . . . . . . 5845 1 705 . 1 1 58 58 LYS N N 15 118.8 0.2 . 1 . . . . . . . . 5845 1 706 . 1 1 59 59 ALA H H 1 7.22 0.02 . 1 . . . . . . . . 5845 1 707 . 1 1 59 59 ALA HA H 1 3.83 0.02 . 1 . . . . . . . . 5845 1 708 . 1 1 59 59 ALA HB1 H 1 0.87 0.02 . 1 . . . . . . . . 5845 1 709 . 1 1 59 59 ALA HB2 H 1 0.87 0.02 . 1 . . . . . . . . 5845 1 710 . 1 1 59 59 ALA HB3 H 1 0.87 0.02 . 1 . . . . . . . . 5845 1 711 . 1 1 59 59 ALA C C 13 180.2 0.2 . 1 . . . . . . . . 5845 1 712 . 1 1 59 59 ALA CA C 13 54.8 0.2 . 1 . . . . . . . . 5845 1 713 . 1 1 59 59 ALA CB C 13 16.9 0.2 . 1 . . . . . . . . 5845 1 714 . 1 1 59 59 ALA N N 15 119.6 0.2 . 1 . . . . . . . . 5845 1 715 . 1 1 60 60 VAL H H 1 7.27 0.02 . 1 . . . . . . . . 5845 1 716 . 1 1 60 60 VAL HA H 1 3.19 0.02 . 1 . . . . . . . . 5845 1 717 . 1 1 60 60 VAL HB H 1 2.02 0.02 . 1 . . . . . . . . 5845 1 718 . 1 1 60 60 VAL HG11 H 1 0.58 0.02 . 1 . . . . . . . . 5845 1 719 . 1 1 60 60 VAL HG12 H 1 0.58 0.02 . 1 . . . . . . . . 5845 1 720 . 1 1 60 60 VAL HG13 H 1 0.58 0.02 . 1 . . . . . . . . 5845 1 721 . 1 1 60 60 VAL HG21 H 1 0.99 0.02 . 1 . . . . . . . . 5845 1 722 . 1 1 60 60 VAL HG22 H 1 0.99 0.02 . 1 . . . . . . . . 5845 1 723 . 1 1 60 60 VAL HG23 H 1 0.99 0.02 . 1 . . . . . . . . 5845 1 724 . 1 1 60 60 VAL C C 13 177.2 0.2 . 1 . . . . . . . . 5845 1 725 . 1 1 60 60 VAL CA C 13 66.3 0.2 . 1 . . . . . . . . 5845 1 726 . 1 1 60 60 VAL CB C 13 31.3 0.2 . 1 . . . . . . . . 5845 1 727 . 1 1 60 60 VAL CG1 C 13 22.0 0.2 . 1 . . . . . . . . 5845 1 728 . 1 1 60 60 VAL CG2 C 13 24.7 0.2 . 1 . . . . . . . . 5845 1 729 . 1 1 60 60 VAL N N 15 118.6 0.2 . 1 . . . . . . . . 5845 1 730 . 1 1 61 61 VAL H H 1 8.26 0.02 . 1 . . . . . . . . 5845 1 731 . 1 1 61 61 VAL HA H 1 3.18 0.02 . 1 . . . . . . . . 5845 1 732 . 1 1 61 61 VAL HB H 1 1.77 0.02 . 1 . . . . . . . . 5845 1 733 . 1 1 61 61 VAL HG11 H 1 0.59 0.02 . 1 . . . . . . . . 5845 1 734 . 1 1 61 61 VAL HG12 H 1 0.59 0.02 . 1 . . . . . . . . 5845 1 735 . 1 1 61 61 VAL HG13 H 1 0.59 0.02 . 1 . . . . . . . . 5845 1 736 . 1 1 61 61 VAL HG21 H 1 0.02 0.02 . 1 . . . . . . . . 5845 1 737 . 1 1 61 61 VAL HG22 H 1 0.02 0.02 . 1 . . . . . . . . 5845 1 738 . 1 1 61 61 VAL HG23 H 1 0.02 0.02 . 1 . . . . . . . . 5845 1 739 . 1 1 61 61 VAL C C 13 178.0 0.2 . 1 . . . . . . . . 5845 1 740 . 1 1 61 61 VAL CA C 13 67.3 0.2 . 1 . . . . . . . . 5845 1 741 . 1 1 61 61 VAL CB C 13 31.0 0.2 . 1 . . . . . . . . 5845 1 742 . 1 1 61 61 VAL CG1 C 13 19.8 0.2 . 1 . . . . . . . . 5845 1 743 . 1 1 61 61 VAL CG2 C 13 21.3 0.2 . 1 . . . . . . . . 5845 1 744 . 1 1 61 61 VAL N N 15 121.9 0.2 . 1 . . . . . . . . 5845 1 745 . 1 1 62 62 GLU H H 1 8.56 0.02 . 1 . . . . . . . . 5845 1 746 . 1 1 62 62 GLU HA H 1 3.96 0.02 . 1 . . . . . . . . 5845 1 747 . 1 1 62 62 GLU HB2 H 1 1.92 0.02 . 2 . . . . . . . . 5845 1 748 . 1 1 62 62 GLU HB3 H 1 1.99 0.02 . 2 . . . . . . . . 5845 1 749 . 1 1 62 62 GLU HG2 H 1 2.27 0.02 . 2 . . . . . . . . 5845 1 750 . 1 1 62 62 GLU HG3 H 1 2.44 0.02 . 2 . . . . . . . . 5845 1 751 . 1 1 62 62 GLU C C 13 179.0 0.2 . 1 . . . . . . . . 5845 1 752 . 1 1 62 62 GLU CA C 13 59.6 0.2 . 1 . . . . . . . . 5845 1 753 . 1 1 62 62 GLU CB C 13 28.7 0.2 . 1 . . . . . . . . 5845 1 754 . 1 1 62 62 GLU CG C 13 36.6 0.2 . 1 . . . . . . . . 5845 1 755 . 1 1 62 62 GLU N N 15 118.1 0.2 . 1 . . . . . . . . 5845 1 756 . 1 1 63 63 HIS H H 1 7.83 0.02 . 1 . . . . . . . . 5845 1 757 . 1 1 63 63 HIS HA H 1 4.28 0.02 . 1 . . . . . . . . 5845 1 758 . 1 1 63 63 HIS HB2 H 1 3.21 0.02 . 2 . . . . . . . . 5845 1 759 . 1 1 63 63 HIS HB3 H 1 3.31 0.02 . 2 . . . . . . . . 5845 1 760 . 1 1 63 63 HIS HD2 H 1 6.39 0.02 . 1 . . . . . . . . 5845 1 761 . 1 1 63 63 HIS C C 13 178.2 0.2 . 1 . . . . . . . . 5845 1 762 . 1 1 63 63 HIS CA C 13 60 0.2 . 1 . . . . . . . . 5845 1 763 . 1 1 63 63 HIS CB C 13 30.6 0.2 . 1 . . . . . . . . 5845 1 764 . 1 1 63 63 HIS CD2 C 13 118.8 0.2 . 1 . . . . . . . . 5845 1 765 . 1 1 63 63 HIS N N 15 120.3 0.2 . 1 . . . . . . . . 5845 1 766 . 1 1 64 64 ALA H H 1 8.86 0.02 . 1 . . . . . . . . 5845 1 767 . 1 1 64 64 ALA HA H 1 3.75 0.02 . 1 . . . . . . . . 5845 1 768 . 1 1 64 64 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 5845 1 769 . 1 1 64 64 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 5845 1 770 . 1 1 64 64 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 5845 1 771 . 1 1 64 64 ALA C C 13 179.7 0.2 . 1 . . . . . . . . 5845 1 772 . 1 1 64 64 ALA CA C 13 55.3 0.2 . 1 . . . . . . . . 5845 1 773 . 1 1 64 64 ALA CB C 13 17.6 0.2 . 1 . . . . . . . . 5845 1 774 . 1 1 64 64 ALA N N 15 122.9 0.2 . 1 . . . . . . . . 5845 1 775 . 1 1 65 65 ARG H H 1 8.61 0.02 . 1 . . . . . . . . 5845 1 776 . 1 1 65 65 ARG HA H 1 3.96 0.02 . 1 . . . . . . . . 5845 1 777 . 1 1 65 65 ARG HB2 H 1 1.89 0.02 . 2 . . . . . . . . 5845 1 778 . 1 1 65 65 ARG HB3 H 1 1.90 0.02 . 2 . . . . . . . . 5845 1 779 . 1 1 65 65 ARG HG2 H 1 1.52 0.02 . 2 . . . . . . . . 5845 1 780 . 1 1 65 65 ARG HG3 H 1 1.80 0.02 . 2 . . . . . . . . 5845 1 781 . 1 1 65 65 ARG HD2 H 1 3.04 0.02 . 2 . . . . . . . . 5845 1 782 . 1 1 65 65 ARG HD3 H 1 3.06 0.02 . 2 . . . . . . . . 5845 1 783 . 1 1 65 65 ARG HE H 1 9.04 0.02 . 1 . . . . . . . . 5845 1 784 . 1 1 65 65 ARG C C 13 180.0 0.2 . 1 . . . . . . . . 5845 1 785 . 1 1 65 65 ARG CA C 13 59.8 0.2 . 1 . . . . . . . . 5845 1 786 . 1 1 65 65 ARG CB C 13 30.2 0.2 . 1 . . . . . . . . 5845 1 787 . 1 1 65 65 ARG CD C 13 43.4 0.2 . 1 . . . . . . . . 5845 1 788 . 1 1 65 65 ARG CZ C 13 159.9 0.2 . 1 . . . . . . . . 5845 1 789 . 1 1 65 65 ARG CG C 13 29.5 0.2 . 1 . . . . . . . . 5845 1 790 . 1 1 65 65 ARG N N 15 118.4 0.2 . 1 . . . . . . . . 5845 1 791 . 1 1 65 65 ARG NE N 15 86.7 0.2 . 1 . . . . . . . . 5845 1 792 . 1 1 66 66 GLU H H 1 8.07 0.02 . 1 . . . . . . . . 5845 1 793 . 1 1 66 66 GLU HA H 1 4.04 0.02 . 1 . . . . . . . . 5845 1 794 . 1 1 66 66 GLU HB2 H 1 1.98 0.02 . 2 . . . . . . . . 5845 1 795 . 1 1 66 66 GLU HB3 H 1 2.08 0.02 . 2 . . . . . . . . 5845 1 796 . 1 1 66 66 GLU HG2 H 1 2.26 0.02 . 2 . . . . . . . . 5845 1 797 . 1 1 66 66 GLU HG3 H 1 2.36 0.02 . 2 . . . . . . . . 5845 1 798 . 1 1 66 66 GLU C C 13 177.0 0.2 . 1 . . . . . . . . 5845 1 799 . 1 1 66 66 GLU CA C 13 58.4 0.2 . 1 . . . . . . . . 5845 1 800 . 1 1 66 66 GLU CB C 13 30.0 0.2 . 1 . . . . . . . . 5845 1 801 . 1 1 66 66 GLU CG C 13 36.1 0.2 . 1 . . . . . . . . 5845 1 802 . 1 1 66 66 GLU N N 15 118.0 0.2 . 1 . . . . . . . . 5845 1 803 . 1 1 67 67 ASN H H 1 7.33 0.02 . 1 . . . . . . . . 5845 1 804 . 1 1 67 67 ASN HA H 1 4.80 0.02 . 1 . . . . . . . . 5845 1 805 . 1 1 67 67 ASN HB2 H 1 2.04 0.02 . 2 . . . . . . . . 5845 1 806 . 1 1 67 67 ASN HB3 H 1 2.79 0.02 . 2 . . . . . . . . 5845 1 807 . 1 1 67 67 ASN HD21 H 1 6.92 0.02 . 2 . . . . . . . . 5845 1 808 . 1 1 67 67 ASN HD22 H 1 7.24 0.02 . 2 . . . . . . . . 5845 1 809 . 1 1 67 67 ASN C C 13 172.6 0.2 . 1 . . . . . . . . 5845 1 810 . 1 1 67 67 ASN CA C 13 53.4 0.2 . 1 . . . . . . . . 5845 1 811 . 1 1 67 67 ASN CB C 13 39.8 0.2 . 1 . . . . . . . . 5845 1 812 . 1 1 67 67 ASN CG C 13 177.6 0.2 . 1 . . . . . . . . 5845 1 813 . 1 1 67 67 ASN N N 15 113.2 0.2 . 1 . . . . . . . . 5845 1 814 . 1 1 67 67 ASN ND2 N 15 116.6 0.2 . 1 . . . . . . . . 5845 1 815 . 1 1 68 68 ASN H H 1 7.66 0.02 . 1 . . . . . . . . 5845 1 816 . 1 1 68 68 ASN HA H 1 4.47 0.02 . 1 . . . . . . . . 5845 1 817 . 1 1 68 68 ASN HB2 H 1 2.78 0.02 . 2 . . . . . . . . 5845 1 818 . 1 1 68 68 ASN HB3 H 1 3.05 0.02 . 2 . . . . . . . . 5845 1 819 . 1 1 68 68 ASN HD21 H 1 6.84 0.02 . 2 . . . . . . . . 5845 1 820 . 1 1 68 68 ASN HD22 H 1 7.58 0.02 . 2 . . . . . . . . 5845 1 821 . 1 1 68 68 ASN C C 13 174.1 0.2 . 1 . . . . . . . . 5845 1 822 . 1 1 68 68 ASN CA C 13 54.7 0.2 . 1 . . . . . . . . 5845 1 823 . 1 1 68 68 ASN CB C 13 37.0 0.2 . 1 . . . . . . . . 5845 1 824 . 1 1 68 68 ASN CG C 13 178.5 0.2 . 1 . . . . . . . . 5845 1 825 . 1 1 68 68 ASN N N 15 116.5 0.2 . 1 . . . . . . . . 5845 1 826 . 1 1 68 68 ASN ND2 N 15 112.8 0.2 . 1 . . . . . . . . 5845 1 827 . 1 1 69 69 LEU H H 1 8.80 0.02 . 1 . . . . . . . . 5845 1 828 . 1 1 69 69 LEU HA H 1 5.00 0.02 . 1 . . . . . . . . 5845 1 829 . 1 1 69 69 LEU HB2 H 1 1.22 0.02 . 2 . . . . . . . . 5845 1 830 . 1 1 69 69 LEU HB3 H 1 1.40 0.02 . 2 . . . . . . . . 5845 1 831 . 1 1 69 69 LEU HG H 1 1.43 0.02 . 1 . . . . . . . . 5845 1 832 . 1 1 69 69 LEU HD11 H 1 0.74 0.02 . 1 . . . . . . . . 5845 1 833 . 1 1 69 69 LEU HD12 H 1 0.74 0.02 . 1 . . . . . . . . 5845 1 834 . 1 1 69 69 LEU HD13 H 1 0.74 0.02 . 1 . . . . . . . . 5845 1 835 . 1 1 69 69 LEU HD21 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 836 . 1 1 69 69 LEU HD22 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 837 . 1 1 69 69 LEU HD23 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 838 . 1 1 69 69 LEU C C 13 176.5 0.2 . 1 . . . . . . . . 5845 1 839 . 1 1 69 69 LEU CA C 13 52.8 0.2 . 1 . . . . . . . . 5845 1 840 . 1 1 69 69 LEU CB C 13 44.0 0.2 . 1 . . . . . . . . 5845 1 841 . 1 1 69 69 LEU CG C 13 26.7 0.2 . 1 . . . . . . . . 5845 1 842 . 1 1 69 69 LEU CD1 C 13 24.7 0.2 . 1 . . . . . . . . 5845 1 843 . 1 1 69 69 LEU CD2 C 13 23.3 0.2 . 1 . . . . . . . . 5845 1 844 . 1 1 69 69 LEU N N 15 116.7 0.2 . 1 . . . . . . . . 5845 1 845 . 1 1 70 70 LYS H H 1 8.19 0.02 . 1 . . . . . . . . 5845 1 846 . 1 1 70 70 LYS HA H 1 5.02 0.02 . 1 . . . . . . . . 5845 1 847 . 1 1 70 70 LYS HB2 H 1 1.69 0.02 . 2 . . . . . . . . 5845 1 848 . 1 1 70 70 LYS HB3 H 1 1.79 0.02 . 2 . . . . . . . . 5845 1 849 . 1 1 70 70 LYS HG2 H 1 1.47 0.02 . 2 . . . . . . . . 5845 1 850 . 1 1 70 70 LYS HG3 H 1 1.49 0.02 . 2 . . . . . . . . 5845 1 851 . 1 1 70 70 LYS HD2 H 1 1.76 0.02 . 2 . . . . . . . . 5845 1 852 . 1 1 70 70 LYS HD3 H 1 1.78 0.02 . 2 . . . . . . . . 5845 1 853 . 1 1 70 70 LYS HE2 H 1 3.02 0.02 . 2 . . . . . . . . 5845 1 854 . 1 1 70 70 LYS HE3 H 1 3.04 0.02 . 2 . . . . . . . . 5845 1 855 . 1 1 70 70 LYS C C 13 175.6 0.2 . 1 . . . . . . . . 5845 1 856 . 1 1 70 70 LYS CA C 13 52.9 0.2 . 1 . . . . . . . . 5845 1 857 . 1 1 70 70 LYS CB C 13 35 0.2 . 1 . . . . . . . . 5845 1 858 . 1 1 70 70 LYS CG C 13 25.1 0.2 . 1 . . . . . . . . 5845 1 859 . 1 1 70 70 LYS CD C 13 28.6 0.2 . 1 . . . . . . . . 5845 1 860 . 1 1 70 70 LYS CE C 13 43.3 0.2 . 1 . . . . . . . . 5845 1 861 . 1 1 70 70 LYS N N 15 117.9 0.2 . 1 . . . . . . . . 5845 1 862 . 1 1 71 71 ILE H H 1 8.68 0.02 . 1 . . . . . . . . 5845 1 863 . 1 1 71 71 ILE HA H 1 4.89 0.02 . 1 . . . . . . . . 5845 1 864 . 1 1 71 71 ILE HB H 1 1.41 0.02 . 1 . . . . . . . . 5845 1 865 . 1 1 71 71 ILE HG12 H 1 0.55 0.02 . 2 . . . . . . . . 5845 1 866 . 1 1 71 71 ILE HG13 H 1 1.31 0.02 . 2 . . . . . . . . 5845 1 867 . 1 1 71 71 ILE HG21 H 1 0.78 0.02 . 1 . . . . . . . . 5845 1 868 . 1 1 71 71 ILE HG22 H 1 0.78 0.02 . 1 . . . . . . . . 5845 1 869 . 1 1 71 71 ILE HG23 H 1 0.78 0.02 . 1 . . . . . . . . 5845 1 870 . 1 1 71 71 ILE HD11 H 1 0.59 0.02 . 1 . . . . . . . . 5845 1 871 . 1 1 71 71 ILE HD12 H 1 0.59 0.02 . 1 . . . . . . . . 5845 1 872 . 1 1 71 71 ILE HD13 H 1 0.59 0.02 . 1 . . . . . . . . 5845 1 873 . 1 1 71 71 ILE C C 13 175.0 0.2 . 1 . . . . . . . . 5845 1 874 . 1 1 71 71 ILE CA C 13 61.0 0.2 . 1 . . . . . . . . 5845 1 875 . 1 1 71 71 ILE CB C 13 42.7 0.2 . 1 . . . . . . . . 5845 1 876 . 1 1 71 71 ILE CG1 C 13 27.0 0.2 . 1 . . . . . . . . 5845 1 877 . 1 1 71 71 ILE CG2 C 13 18.7 0.2 . 1 . . . . . . . . 5845 1 878 . 1 1 71 71 ILE CD1 C 13 15.4 0.2 . 1 . . . . . . . . 5845 1 879 . 1 1 71 71 ILE N N 15 118.1 0.2 . 1 . . . . . . . . 5845 1 880 . 1 1 72 72 ILE H H 1 9.09 0.02 . 1 . . . . . . . . 5845 1 881 . 1 1 72 72 ILE HA H 1 4.60 0.02 . 1 . . . . . . . . 5845 1 882 . 1 1 72 72 ILE HB H 1 1.83 0.02 . 1 . . . . . . . . 5845 1 883 . 1 1 72 72 ILE HG12 H 1 0.96 0.02 . 2 . . . . . . . . 5845 1 884 . 1 1 72 72 ILE HG13 H 1 1.52 0.02 . 2 . . . . . . . . 5845 1 885 . 1 1 72 72 ILE HG21 H 1 0.82 0.02 . 1 . . . . . . . . 5845 1 886 . 1 1 72 72 ILE HG22 H 1 0.82 0.02 . 1 . . . . . . . . 5845 1 887 . 1 1 72 72 ILE HG23 H 1 0.82 0.02 . 1 . . . . . . . . 5845 1 888 . 1 1 72 72 ILE HD11 H 1 0.73 0.02 . 1 . . . . . . . . 5845 1 889 . 1 1 72 72 ILE HD12 H 1 0.73 0.02 . 1 . . . . . . . . 5845 1 890 . 1 1 72 72 ILE HD13 H 1 0.73 0.02 . 1 . . . . . . . . 5845 1 891 . 1 1 72 72 ILE C C 13 174.1 0.2 . 1 . . . . . . . . 5845 1 892 . 1 1 72 72 ILE CA C 13 60.6 0.2 . 1 . . . . . . . . 5845 1 893 . 1 1 72 72 ILE CB C 13 42.2 0.2 . 1 . . . . . . . . 5845 1 894 . 1 1 72 72 ILE CG1 C 13 25.7 0.2 . 1 . . . . . . . . 5845 1 895 . 1 1 72 72 ILE CG2 C 13 18.5 0.2 . 1 . . . . . . . . 5845 1 896 . 1 1 72 72 ILE CD1 C 13 14.4 0.2 . 1 . . . . . . . . 5845 1 897 . 1 1 72 72 ILE N N 15 122.0 0.2 . 1 . . . . . . . . 5845 1 898 . 1 1 73 73 ALA H H 1 8.73 0.02 . 1 . . . . . . . . 5845 1 899 . 1 1 73 73 ALA HA H 1 5.13 0.02 . 1 . . . . . . . . 5845 1 900 . 1 1 73 73 ALA HB1 H 1 1.25 0.02 . 1 . . . . . . . . 5845 1 901 . 1 1 73 73 ALA HB2 H 1 1.25 0.02 . 1 . . . . . . . . 5845 1 902 . 1 1 73 73 ALA HB3 H 1 1.25 0.02 . 1 . . . . . . . . 5845 1 903 . 1 1 73 73 ALA C C 13 175.2 0.2 . 1 . . . . . . . . 5845 1 904 . 1 1 73 73 ALA CA C 13 52.3 0.2 . 1 . . . . . . . . 5845 1 905 . 1 1 73 73 ALA CB C 13 22.2 0.2 . 1 . . . . . . . . 5845 1 906 . 1 1 73 73 ALA N N 15 121.4 0.2 . 1 . . . . . . . . 5845 1 907 . 1 1 74 74 SER H H 1 8.52 0.02 . 1 . . . . . . . . 5845 1 908 . 1 1 74 74 SER HA H 1 4.48 0.02 . 1 . . . . . . . . 5845 1 909 . 1 1 74 74 SER HB2 H 1 3.91 0.02 . 2 . . . . . . . . 5845 1 910 . 1 1 74 74 SER HB3 H 1 4.07 0.02 . 2 . . . . . . . . 5845 1 911 . 1 1 74 74 SER C C 13 175.6 0.2 . 1 . . . . . . . . 5845 1 912 . 1 1 74 74 SER CA C 13 58.6 0.2 . 1 . . . . . . . . 5845 1 913 . 1 1 74 74 SER CB C 13 63.2 0.2 . 1 . . . . . . . . 5845 1 914 . 1 1 74 74 SER N N 15 118.5 0.2 . 1 . . . . . . . . 5845 1 915 . 1 1 75 75 CYS H H 1 7.77 0.02 . 1 . . . . . . . . 5845 1 916 . 1 1 75 75 CYS HA H 1 4.25 0.02 . 1 . . . . . . . . 5845 1 917 . 1 1 75 75 CYS HB2 H 1 2.64 0.02 . 2 . . . . . . . . 5845 1 918 . 1 1 75 75 CYS HB3 H 1 2.66 0.02 . 2 . . . . . . . . 5845 1 919 . 1 1 75 75 CYS C C 13 176.7 0.2 . 1 . . . . . . . . 5845 1 920 . 1 1 75 75 CYS CA C 13 60.5 0.2 . 1 . . . . . . . . 5845 1 921 . 1 1 75 75 CYS CB C 13 29.7 0.2 . 1 . . . . . . . . 5845 1 922 . 1 1 75 75 CYS N N 15 127.6 0.2 . 1 . . . . . . . . 5845 1 923 . 1 1 76 76 SER H H 1 8.95 0.02 . 1 . . . . . . . . 5845 1 924 . 1 1 76 76 SER HA H 1 4.04 0.02 . 1 . . . . . . . . 5845 1 925 . 1 1 76 76 SER HB2 H 1 3.96 0.02 . 2 . . . . . . . . 5845 1 926 . 1 1 76 76 SER HB3 H 1 3.99 0.02 . 2 . . . . . . . . 5845 1 927 . 1 1 76 76 SER C C 13 176.5 0.2 . 1 . . . . . . . . 5845 1 928 . 1 1 76 76 SER CA C 13 61.9 0.2 . 1 . . . . . . . . 5845 1 929 . 1 1 76 76 SER CB C 13 63.0 0.2 . 1 . . . . . . . . 5845 1 930 . 1 1 76 76 SER N N 15 126.3 0.2 . 1 . . . . . . . . 5845 1 931 . 1 1 77 77 PHE H H 1 9.17 0.02 . 1 . . . . . . . . 5845 1 932 . 1 1 77 77 PHE HA H 1 4.46 0.02 . 1 . . . . . . . . 5845 1 933 . 1 1 77 77 PHE HB2 H 1 3.14 0.02 . 2 . . . . . . . . 5845 1 934 . 1 1 77 77 PHE HB3 H 1 3.30 0.02 . 2 . . . . . . . . 5845 1 935 . 1 1 77 77 PHE HD1 H 1 7.28 0.02 . 3 . . . . . . . . 5845 1 936 . 1 1 77 77 PHE HE1 H 1 7.23 0.02 . 3 . . . . . . . . 5845 1 937 . 1 1 77 77 PHE HZ H 1 7.15 0.02 . . . . . . . . . . 5845 1 938 . 1 1 77 77 PHE C C 13 177.1 0.2 . 1 . . . . . . . . 5845 1 939 . 1 1 77 77 PHE CA C 13 60.4 0.2 . 1 . . . . . . . . 5845 1 940 . 1 1 77 77 PHE CB C 13 39.3 0.2 . 1 . . . . . . . . 5845 1 941 . 1 1 77 77 PHE CD1 C 13 132.1 0.2 . 3 . . . . . . . . 5845 1 942 . 1 1 77 77 PHE CE1 C 13 131.1 0.2 . 3 . . . . . . . . 5845 1 943 . 1 1 77 77 PHE CZ C 13 129.4 0.2 . . . . . . . . . . 5845 1 944 . 1 1 77 77 PHE N N 15 127.3 0.2 . 1 . . . . . . . . 5845 1 945 . 1 1 78 78 ALA H H 1 9.81 0.02 . 1 . . . . . . . . 5845 1 946 . 1 1 78 78 ALA HA H 1 3.59 0.02 . 1 . . . . . . . . 5845 1 947 . 1 1 78 78 ALA HB1 H 1 1.37 0.02 . 1 . . . . . . . . 5845 1 948 . 1 1 78 78 ALA HB2 H 1 1.37 0.02 . 1 . . . . . . . . 5845 1 949 . 1 1 78 78 ALA HB3 H 1 1.37 0.02 . 1 . . . . . . . . 5845 1 950 . 1 1 78 78 ALA C C 13 178.5 0.2 . 1 . . . . . . . . 5845 1 951 . 1 1 78 78 ALA CA C 13 55.1 0.2 . 1 . . . . . . . . 5845 1 952 . 1 1 78 78 ALA CB C 13 18.0 0.2 . 1 . . . . . . . . 5845 1 953 . 1 1 78 78 ALA N N 15 126.8 0.2 . 1 . . . . . . . . 5845 1 954 . 1 1 79 79 LYS H H 1 8.71 0.02 . 1 . . . . . . . . 5845 1 955 . 1 1 79 79 LYS HA H 1 3.58 0.02 . 1 . . . . . . . . 5845 1 956 . 1 1 79 79 LYS HB2 H 1 1.61 0.02 . 2 . . . . . . . . 5845 1 957 . 1 1 79 79 LYS HB3 H 1 1.90 0.02 . 2 . . . . . . . . 5845 1 958 . 1 1 79 79 LYS HG2 H 1 1.25 0.02 . 2 . . . . . . . . 5845 1 959 . 1 1 79 79 LYS HG3 H 1 1.27 0.02 . 2 . . . . . . . . 5845 1 960 . 1 1 79 79 LYS HD2 H 1 1.70 0.02 . 2 . . . . . . . . 5845 1 961 . 1 1 79 79 LYS HD3 H 1 1.72 0.02 . 2 . . . . . . . . 5845 1 962 . 1 1 79 79 LYS HE2 H 1 2.99 0.02 . 2 . . . . . . . . 5845 1 963 . 1 1 79 79 LYS HE3 H 1 3.01 0.02 . 2 . . . . . . . . 5845 1 964 . 1 1 79 79 LYS C C 13 177.1 0.2 . 1 . . . . . . . . 5845 1 965 . 1 1 79 79 LYS CA C 13 60.6 0.2 . 1 . . . . . . . . 5845 1 966 . 1 1 79 79 LYS CB C 13 32.9 0.2 . 1 . . . . . . . . 5845 1 967 . 1 1 79 79 LYS CG C 13 24.5 0.2 . 1 . . . . . . . . 5845 1 968 . 1 1 79 79 LYS CD C 13 29.6 0.2 . 1 . . . . . . . . 5845 1 969 . 1 1 79 79 LYS CE C 13 42.0 0.2 . 1 . . . . . . . . 5845 1 970 . 1 1 79 79 LYS N N 15 116.7 0.2 . 1 . . . . . . . . 5845 1 971 . 1 1 80 80 HIS H H 1 7.34 0.02 . 1 . . . . . . . . 5845 1 972 . 1 1 80 80 HIS HA H 1 4.29 0.02 . 1 . . . . . . . . 5845 1 973 . 1 1 80 80 HIS HB2 H 1 3.19 0.02 . 2 . . . . . . . . 5845 1 974 . 1 1 80 80 HIS HB3 H 1 3.25 0.02 . 2 . . . . . . . . 5845 1 975 . 1 1 80 80 HIS C C 13 177.3 0.2 . 1 . . . . . . . . 5845 1 976 . 1 1 80 80 HIS CA C 13 58.8 0.2 . 1 . . . . . . . . 5845 1 977 . 1 1 80 80 HIS CB C 13 29.0 0.2 . 1 . . . . . . . . 5845 1 978 . 1 1 80 80 HIS N N 15 114.5 0.2 . 1 . . . . . . . . 5845 1 979 . 1 1 81 81 MET H H 1 7.47 0.02 . 1 . . . . . . . . 5845 1 980 . 1 1 81 81 MET HA H 1 3.93 0.02 . 1 . . . . . . . . 5845 1 981 . 1 1 81 81 MET HB2 H 1 1.61 0.02 . 2 . . . . . . . . 5845 1 982 . 1 1 81 81 MET HB3 H 1 1.84 0.02 . 2 . . . . . . . . 5845 1 983 . 1 1 81 81 MET HG2 H 1 2.04 0.02 . 2 . . . . . . . . 5845 1 984 . 1 1 81 81 MET HG3 H 1 2.10 0.02 . 2 . . . . . . . . 5845 1 985 . 1 1 81 81 MET HE1 H 1 1.75 0.02 . 1 . . . . . . . . 5845 1 986 . 1 1 81 81 MET HE2 H 1 1.75 0.02 . 1 . . . . . . . . 5845 1 987 . 1 1 81 81 MET HE3 H 1 1.75 0.02 . 1 . . . . . . . . 5845 1 988 . 1 1 81 81 MET C C 13 178.8 0.2 . 1 . . . . . . . . 5845 1 989 . 1 1 81 81 MET CA C 13 58.1 0.2 . 1 . . . . . . . . 5845 1 990 . 1 1 81 81 MET CB C 13 33.5 0.2 . 1 . . . . . . . . 5845 1 991 . 1 1 81 81 MET CG C 13 32.1 0.2 . 1 . . . . . . . . 5845 1 992 . 1 1 81 81 MET CE C 13 17.1 0.2 . 1 . . . . . . . . 5845 1 993 . 1 1 81 81 MET N N 15 115.4 0.2 . 1 . . . . . . . . 5845 1 994 . 1 1 82 82 LEU H H 1 8.43 0.02 . 1 . . . . . . . . 5845 1 995 . 1 1 82 82 LEU HA H 1 3.69 0.02 . 1 . . . . . . . . 5845 1 996 . 1 1 82 82 LEU HB2 H 1 -0.08 0.02 . 2 . . . . . . . . 5845 1 997 . 1 1 82 82 LEU HB3 H 1 1.17 0.02 . 2 . . . . . . . . 5845 1 998 . 1 1 82 82 LEU HG H 1 1.42 0.02 . 1 . . . . . . . . 5845 1 999 . 1 1 82 82 LEU HD11 H 1 0.44 0.02 . 1 . . . . . . . . 5845 1 1000 . 1 1 82 82 LEU HD12 H 1 0.44 0.02 . 1 . . . . . . . . 5845 1 1001 . 1 1 82 82 LEU HD13 H 1 0.44 0.02 . 1 . . . . . . . . 5845 1 1002 . 1 1 82 82 LEU HD21 H 1 0.40 0.02 . 1 . . . . . . . . 5845 1 1003 . 1 1 82 82 LEU HD22 H 1 0.40 0.02 . 1 . . . . . . . . 5845 1 1004 . 1 1 82 82 LEU HD23 H 1 0.40 0.02 . 1 . . . . . . . . 5845 1 1005 . 1 1 82 82 LEU C C 13 177.7 0.2 . 1 . . . . . . . . 5845 1 1006 . 1 1 82 82 LEU CA C 13 58.1 0.2 . 1 . . . . . . . . 5845 1 1007 . 1 1 82 82 LEU CB C 13 40.3 0.2 . 1 . . . . . . . . 5845 1 1008 . 1 1 82 82 LEU CG C 13 27.0 0.2 . 1 . . . . . . . . 5845 1 1009 . 1 1 82 82 LEU CD1 C 13 26.5 0.2 . 1 . . . . . . . . 5845 1 1010 . 1 1 82 82 LEU CD2 C 13 23.2 0.2 . 1 . . . . . . . . 5845 1 1011 . 1 1 82 82 LEU N N 15 119.6 0.2 . 1 . . . . . . . . 5845 1 1012 . 1 1 83 83 GLU H H 1 7.70 0.02 . 1 . . . . . . . . 5845 1 1013 . 1 1 83 83 GLU HA H 1 3.90 0.02 . 1 . . . . . . . . 5845 1 1014 . 1 1 83 83 GLU HB2 H 1 1.96 0.02 . 2 . . . . . . . . 5845 1 1015 . 1 1 83 83 GLU HB3 H 1 2.09 0.02 . 2 . . . . . . . . 5845 1 1016 . 1 1 83 83 GLU HG2 H 1 2.43 0.02 . 2 . . . . . . . . 5845 1 1017 . 1 1 83 83 GLU HG3 H 1 2.48 0.02 . 2 . . . . . . . . 5845 1 1018 . 1 1 83 83 GLU C C 13 177.9 0.2 . 1 . . . . . . . . 5845 1 1019 . 1 1 83 83 GLU CA C 13 58.1 0.2 . 1 . . . . . . . . 5845 1 1020 . 1 1 83 83 GLU CB C 13 29.6 0.2 . 1 . . . . . . . . 5845 1 1021 . 1 1 83 83 GLU CG C 13 36.9 0.2 . 1 . . . . . . . . 5845 1 1022 . 1 1 83 83 GLU N N 15 113.9 0.2 . 1 . . . . . . . . 5845 1 1023 . 1 1 84 84 LYS H H 1 7.10 0.02 . 1 . . . . . . . . 5845 1 1024 . 1 1 84 84 LYS HA H 1 4.24 0.02 . 1 . . . . . . . . 5845 1 1025 . 1 1 84 84 LYS HB2 H 1 1.72 0.02 . 2 . . . . . . . . 5845 1 1026 . 1 1 84 84 LYS HB3 H 1 1.76 0.02 . 2 . . . . . . . . 5845 1 1027 . 1 1 84 84 LYS HG2 H 1 1.30 0.02 . 2 . . . . . . . . 5845 1 1028 . 1 1 84 84 LYS HG3 H 1 1.39 0.02 . 2 . . . . . . . . 5845 1 1029 . 1 1 84 84 LYS HD2 H 1 1.50 0.02 . 2 . . . . . . . . 5845 1 1030 . 1 1 84 84 LYS HD3 H 1 1.52 0.02 . 2 . . . . . . . . 5845 1 1031 . 1 1 84 84 LYS HE2 H 1 2.89 0.02 . 2 . . . . . . . . 5845 1 1032 . 1 1 84 84 LYS HE3 H 1 2.91 0.02 . 2 . . . . . . . . 5845 1 1033 . 1 1 84 84 LYS C C 13 176.0 0.2 . 1 . . . . . . . . 5845 1 1034 . 1 1 84 84 LYS CA C 13 56.1 0.2 . 1 . . . . . . . . 5845 1 1035 . 1 1 84 84 LYS CB C 13 33.2 0.2 . 1 . . . . . . . . 5845 1 1036 . 1 1 84 84 LYS CG C 13 24.3 0.2 . 1 . . . . . . . . 5845 1 1037 . 1 1 84 84 LYS CD C 13 28.6 0.2 . 1 . . . . . . . . 5845 1 1038 . 1 1 84 84 LYS CE C 13 41.8 0.2 . 1 . . . . . . . . 5845 1 1039 . 1 1 84 84 LYS N N 15 115.4 0.2 . 1 . . . . . . . . 5845 1 1040 . 1 1 85 85 GLU H H 1 7.06 0.02 . 1 . . . . . . . . 5845 1 1041 . 1 1 85 85 GLU HA H 1 4.41 0.02 . 1 . . . . . . . . 5845 1 1042 . 1 1 85 85 GLU HB2 H 1 1.56 0.02 . 2 . . . . . . . . 5845 1 1043 . 1 1 85 85 GLU HB3 H 1 1.59 0.02 . 2 . . . . . . . . 5845 1 1044 . 1 1 85 85 GLU HG2 H 1 1.34 0.02 . 2 . . . . . . . . 5845 1 1045 . 1 1 85 85 GLU HG3 H 1 1.39 0.02 . 2 . . . . . . . . 5845 1 1046 . 1 1 85 85 GLU C C 13 176.0 0.2 . 1 . . . . . . . . 5845 1 1047 . 1 1 85 85 GLU CA C 13 54.2 0.2 . 1 . . . . . . . . 5845 1 1048 . 1 1 85 85 GLU CB C 13 29.5 0.2 . 1 . . . . . . . . 5845 1 1049 . 1 1 85 85 GLU CG C 13 34.7 0.2 . 1 . . . . . . . . 5845 1 1050 . 1 1 85 85 GLU N N 15 120.0 0.2 . 1 . . . . . . . . 5845 1 1051 . 1 1 86 86 ASP H H 1 8.85 0.02 . 1 . . . . . . . . 5845 1 1052 . 1 1 86 86 ASP HA H 1 4.33 0.02 . 1 . . . . . . . . 5845 1 1053 . 1 1 86 86 ASP HB2 H 1 2.59 0.02 . 2 . . . . . . . . 5845 1 1054 . 1 1 86 86 ASP HB3 H 1 2.63 0.02 . 2 . . . . . . . . 5845 1 1055 . 1 1 86 86 ASP C C 13 178.6 0.2 . 1 . . . . . . . . 5845 1 1056 . 1 1 86 86 ASP CA C 13 57.1 0.2 . 1 . . . . . . . . 5845 1 1057 . 1 1 86 86 ASP CB C 13 40.3 0.2 . 1 . . . . . . . . 5845 1 1058 . 1 1 86 86 ASP N N 15 130.0 0.2 . 1 . . . . . . . . 5845 1 1059 . 1 1 87 87 SER H H 1 8.55 0.02 . 1 . . . . . . . . 5845 1 1060 . 1 1 87 87 SER HA H 1 4.26 0.02 . 1 . . . . . . . . 5845 1 1061 . 1 1 87 87 SER HB2 H 1 3.79 0.02 . 2 . . . . . . . . 5845 1 1062 . 1 1 87 87 SER HB3 H 1 3.88 0.02 . 2 . . . . . . . . 5845 1 1063 . 1 1 87 87 SER C C 13 174.9 0.2 . 1 . . . . . . . . 5845 1 1064 . 1 1 87 87 SER CA C 13 60.5 0.2 . 1 . . . . . . . . 5845 1 1065 . 1 1 87 87 SER CB C 13 62.8 0.2 . 1 . . . . . . . . 5845 1 1066 . 1 1 87 87 SER N N 15 113.3 0.2 . 1 . . . . . . . . 5845 1 1067 . 1 1 88 88 TYR H H 1 7.40 0.02 . 1 . . . . . . . . 5845 1 1068 . 1 1 88 88 TYR HA H 1 5.14 0.02 . 1 . . . . . . . . 5845 1 1069 . 1 1 88 88 TYR HB2 H 1 3.07 0.02 . 2 . . . . . . . . 5845 1 1070 . 1 1 88 88 TYR HB3 H 1 3.35 0.02 . 2 . . . . . . . . 5845 1 1071 . 1 1 88 88 TYR HD1 H 1 6.91 0.02 . 3 . . . . . . . . 5845 1 1072 . 1 1 88 88 TYR HE1 H 1 6.61 0.02 . 3 . . . . . . . . 5845 1 1073 . 1 1 88 88 TYR C C 13 176.7 0.2 . 1 . . . . . . . . 5845 1 1074 . 1 1 88 88 TYR CA C 13 54.1 0.2 . 1 . . . . . . . . 5845 1 1075 . 1 1 88 88 TYR CB C 13 36.3 0.2 . 1 . . . . . . . . 5845 1 1076 . 1 1 88 88 TYR CD1 C 13 131.7 0.2 . 3 . . . . . . . . 5845 1 1077 . 1 1 88 88 TYR CE1 C 13 117.3 0.2 . 3 . . . . . . . . 5845 1 1078 . 1 1 88 88 TYR N N 15 117.7 0.2 . 1 . . . . . . . . 5845 1 1079 . 1 1 89 89 GLN H H 1 7.72 0.02 . 1 . . . . . . . . 5845 1 1080 . 1 1 89 89 GLN HA H 1 4.29 0.02 . 1 . . . . . . . . 5845 1 1081 . 1 1 89 89 GLN HB2 H 1 2.19 0.02 . 2 . . . . . . . . 5845 1 1082 . 1 1 89 89 GLN HB3 H 1 2.37 0.02 . 2 . . . . . . . . 5845 1 1083 . 1 1 89 89 GLN HG2 H 1 2.55 0.02 . 2 . . . . . . . . 5845 1 1084 . 1 1 89 89 GLN HG3 H 1 2.71 0.02 . 2 . . . . . . . . 5845 1 1085 . 1 1 89 89 GLN HE21 H 1 6.82 0.02 . 2 . . . . . . . . 5845 1 1086 . 1 1 89 89 GLN HE22 H 1 7.54 0.02 . 2 . . . . . . . . 5845 1 1087 . 1 1 89 89 GLN C C 13 175.3 0.2 . 1 . . . . . . . . 5845 1 1088 . 1 1 89 89 GLN CA C 13 57.8 0.2 . 1 . . . . . . . . 5845 1 1089 . 1 1 89 89 GLN CB C 13 28.1 0.2 . 1 . . . . . . . . 5845 1 1090 . 1 1 89 89 GLN CG C 13 34.2 0.2 . 1 . . . . . . . . 5845 1 1091 . 1 1 89 89 GLN CD C 13 179.9 0.2 . 1 . . . . . . . . 5845 1 1092 . 1 1 89 89 GLN N N 15 117.1 0.2 . 1 . . . . . . . . 5845 1 1093 . 1 1 89 89 GLN NE2 N 15 113.5 0.2 . 1 . . . . . . . . 5845 1 1094 . 1 1 90 90 ASP H H 1 9.21 0.02 . 1 . . . . . . . . 5845 1 1095 . 1 1 90 90 ASP HA H 1 4.35 0.02 . 1 . . . . . . . . 5845 1 1096 . 1 1 90 90 ASP HB2 H 1 2.60 0.02 . 2 . . . . . . . . 5845 1 1097 . 1 1 90 90 ASP HB3 H 1 2.78 0.02 . 2 . . . . . . . . 5845 1 1098 . 1 1 90 90 ASP C C 13 177.3 0.2 . 1 . . . . . . . . 5845 1 1099 . 1 1 90 90 ASP CA C 13 55.8 0.2 . 1 . . . . . . . . 5845 1 1100 . 1 1 90 90 ASP CB C 13 38.8 0.2 . 1 . . . . . . . . 5845 1 1101 . 1 1 90 90 ASP N N 15 117.0 0.2 . 1 . . . . . . . . 5845 1 1102 . 1 1 91 91 VAL H H 1 7.35 0.02 . 1 . . . . . . . . 5845 1 1103 . 1 1 91 91 VAL HA H 1 4.61 0.02 . 1 . . . . . . . . 5845 1 1104 . 1 1 91 91 VAL HB H 1 2.28 0.02 . 1 . . . . . . . . 5845 1 1105 . 1 1 91 91 VAL HG11 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 1106 . 1 1 91 91 VAL HG12 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 1107 . 1 1 91 91 VAL HG13 H 1 0.95 0.02 . 1 . . . . . . . . 5845 1 1108 . 1 1 91 91 VAL HG21 H 1 0.91 0.02 . 1 . . . . . . . . 5845 1 1109 . 1 1 91 91 VAL HG22 H 1 0.91 0.02 . 1 . . . . . . . . 5845 1 1110 . 1 1 91 91 VAL HG23 H 1 0.91 0.02 . 1 . . . . . . . . 5845 1 1111 . 1 1 91 91 VAL C C 13 174.2 0.2 . 1 . . . . . . . . 5845 1 1112 . 1 1 91 91 VAL CA C 13 61.0 0.2 . 1 . . . . . . . . 5845 1 1113 . 1 1 91 91 VAL CB C 13 34.0 0.2 . 1 . . . . . . . . 5845 1 1114 . 1 1 91 91 VAL CG1 C 13 22.3 0.2 . 1 . . . . . . . . 5845 1 1115 . 1 1 91 91 VAL CG2 C 13 19.9 0.2 . 1 . . . . . . . . 5845 1 1116 . 1 1 91 91 VAL N N 15 110.1 0.2 . 1 . . . . . . . . 5845 1 1117 . 1 1 92 92 TYR H H 1 7.97 0.02 . 1 . . . . . . . . 5845 1 1118 . 1 1 92 92 TYR HA H 1 5.10 0.02 . 1 . . . . . . . . 5845 1 1119 . 1 1 92 92 TYR HB2 H 1 2.73 0.02 . 2 . . . . . . . . 5845 1 1120 . 1 1 92 92 TYR HB3 H 1 2.89 0.02 . 2 . . . . . . . . 5845 1 1121 . 1 1 92 92 TYR HD1 H 1 7.09 0.02 . 3 . . . . . . . . 5845 1 1122 . 1 1 92 92 TYR HE1 H 1 6.72 0.02 . 3 . . . . . . . . 5845 1 1123 . 1 1 92 92 TYR C C 13 175.4 0.2 . 1 . . . . . . . . 5845 1 1124 . 1 1 92 92 TYR CA C 13 56.7 0.2 . 1 . . . . . . . . 5845 1 1125 . 1 1 92 92 TYR CB C 13 39.4 0.2 . 1 . . . . . . . . 5845 1 1126 . 1 1 92 92 TYR CD1 C 13 133.8 0.2 . 3 . . . . . . . . 5845 1 1127 . 1 1 92 92 TYR CE1 C 13 117.9 0.2 . 3 . . . . . . . . 5845 1 1128 . 1 1 92 92 TYR N N 15 122.1 0.2 . 1 . . . . . . . . 5845 1 1129 . 1 1 93 93 LEU H H 1 8.55 0.02 . 1 . . . . . . . . 5845 1 1130 . 1 1 93 93 LEU HA H 1 4.19 0.02 . 1 . . . . . . . . 5845 1 1131 . 1 1 93 93 LEU HB2 H 1 1.27 0.02 . 2 . . . . . . . . 5845 1 1132 . 1 1 93 93 LEU HB3 H 1 1.39 0.02 . 2 . . . . . . . . 5845 1 1133 . 1 1 93 93 LEU HG H 1 1.40 0.02 . 1 . . . . . . . . 5845 1 1134 . 1 1 93 93 LEU HD11 H 1 0.63 0.02 . 1 . . . . . . . . 5845 1 1135 . 1 1 93 93 LEU HD12 H 1 0.63 0.02 . 1 . . . . . . . . 5845 1 1136 . 1 1 93 93 LEU HD13 H 1 0.63 0.02 . 1 . . . . . . . . 5845 1 1137 . 1 1 93 93 LEU HD21 H 1 0.61 0.02 . 1 . . . . . . . . 5845 1 1138 . 1 1 93 93 LEU HD22 H 1 0.61 0.02 . 1 . . . . . . . . 5845 1 1139 . 1 1 93 93 LEU HD23 H 1 0.61 0.02 . 1 . . . . . . . . 5845 1 1140 . 1 1 93 93 LEU C C 13 176.8 0.2 . 1 . . . . . . . . 5845 1 1141 . 1 1 93 93 LEU CA C 13 54.3 0.2 . 1 . . . . . . . . 5845 1 1142 . 1 1 93 93 LEU CB C 13 42.2 0.2 . 1 . . . . . . . . 5845 1 1143 . 1 1 93 93 LEU CG C 13 26.6 0.2 . 1 . . . . . . . . 5845 1 1144 . 1 1 93 93 LEU CD1 C 13 25.0 0.2 . 1 . . . . . . . . 5845 1 1145 . 1 1 93 93 LEU CD2 C 13 22.9 0.2 . 1 . . . . . . . . 5845 1 1146 . 1 1 93 93 LEU N N 15 129.0 0.2 . 1 . . . . . . . . 5845 1 1147 . 1 1 94 94 GLY H H 1 6.30 0.02 . 1 . . . . . . . . 5845 1 1148 . 1 1 94 94 GLY HA2 H 1 3.59 0.02 . 2 . . . . . . . . 5845 1 1149 . 1 1 94 94 GLY HA3 H 1 3.67 0.02 . 2 . . . . . . . . 5845 1 1150 . 1 1 94 94 GLY C C 13 173.8 0.2 . 1 . . . . . . . . 5845 1 1151 . 1 1 94 94 GLY CA C 13 45.9 0.2 . 1 . . . . . . . . 5845 1 1152 . 1 1 94 94 GLY N N 15 105.1 0.2 . 1 . . . . . . . . 5845 1 1153 . 1 1 95 95 LEU H H 1 8.08 0.02 . 1 . . . . . . . . 5845 1 1154 . 1 1 95 95 LEU HA H 1 4.25 0.02 . 1 . . . . . . . . 5845 1 1155 . 1 1 95 95 LEU HB2 H 1 1.53 0.02 . 2 . . . . . . . . 5845 1 1156 . 1 1 95 95 LEU HB3 H 1 1.60 0.02 . 2 . . . . . . . . 5845 1 1157 . 1 1 95 95 LEU HG H 1 1.60 0.02 . 1 . . . . . . . . 5845 1 1158 . 1 1 95 95 LEU HD11 H 1 0.91 0.02 . 1 . . . . . . . . 5845 1 1159 . 1 1 95 95 LEU HD12 H 1 0.91 0.02 . 1 . . . . . . . . 5845 1 1160 . 1 1 95 95 LEU HD13 H 1 0.91 0.02 . 1 . . . . . . . . 5845 1 1161 . 1 1 95 95 LEU HD21 H 1 0.85 0.02 . 1 . . . . . . . . 5845 1 1162 . 1 1 95 95 LEU HD22 H 1 0.85 0.02 . 1 . . . . . . . . 5845 1 1163 . 1 1 95 95 LEU HD23 H 1 0.85 0.02 . 1 . . . . . . . . 5845 1 1164 . 1 1 95 95 LEU C C 13 177.6 0.2 . 1 . . . . . . . . 5845 1 1165 . 1 1 95 95 LEU CA C 13 55.5 0.2 . 1 . . . . . . . . 5845 1 1166 . 1 1 95 95 LEU CB C 13 42.5 0.2 . 1 . . . . . . . . 5845 1 1167 . 1 1 95 95 LEU CG C 13 27.0 0.2 . 1 . . . . . . . . 5845 1 1168 . 1 1 95 95 LEU CD1 C 13 25.0 0.2 . 1 . . . . . . . . 5845 1 1169 . 1 1 95 95 LEU CD2 C 13 23.5 0.2 . 1 . . . . . . . . 5845 1 1170 . 1 1 95 95 LEU N N 15 120.9 0.2 . 1 . . . . . . . . 5845 1 1171 . 1 1 96 96 GLU H H 1 8.42 0.02 . 1 . . . . . . . . 5845 1 1172 . 1 1 96 96 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 5845 1 1173 . 1 1 96 96 GLU HB2 H 1 1.86 0.02 . 2 . . . . . . . . 5845 1 1174 . 1 1 96 96 GLU HB3 H 1 1.90 0.02 . 2 . . . . . . . . 5845 1 1175 . 1 1 96 96 GLU C C 13 176.3 0.2 . 1 . . . . . . . . 5845 1 1176 . 1 1 96 96 GLU CA C 13 56.9 0.2 . 1 . . . . . . . . 5845 1 1177 . 1 1 96 96 GLU CB C 13 29.8 0.2 . 1 . . . . . . . . 5845 1 1178 . 1 1 96 96 GLU CG C 13 36.1 0.2 . 1 . . . . . . . . 5845 1 1179 . 1 1 96 96 GLU N N 15 120.2 0.2 . 1 . . . . . . . . 5845 1 1180 . 1 1 97 97 HIS H H 1 8.23 0.02 . 1 . . . . . . . . 5845 1 1181 . 1 1 97 97 HIS CA C 13 56.1 0.2 . 1 . . . . . . . . 5845 1 1182 . 1 1 97 97 HIS CB C 13 29.9 0.2 . 1 . . . . . . . . 5845 1 1183 . 1 1 97 97 HIS N N 15 118.9 0.2 . 1 . . . . . . . . 5845 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5845 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details 'coupling constants were determined with the HNHA experiment' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 14 HNHA 1 $sample_1 . 5845 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 LEU H . . . . 1 1 4 4 LEU HA . . . 7.4 . . 1.5 . . . . . . . . . . . 5845 1 2 3JHNHA . 1 1 5 5 GLU H . . . . 1 1 5 5 GLU HA . . . 5.2 . . 1.5 . . . . . . . . . . . 5845 1 3 3JHNHA . 1 1 6 6 ILE H . . . . 1 1 6 6 ILE HA . . . 5.8 . . 1.5 . . . . . . . . . . . 5845 1 4 3JHNHA . 1 1 7 7 LYS H . . . . 1 1 7 7 LYS HA . . . 8.1 . . 1.5 . . . . . . . . . . . 5845 1 5 3JHNHA . 1 1 8 8 GLN H . . . . 1 1 8 8 GLN HA . . . 6.8 . . 1.5 . . . . . . . . . . . 5845 1 6 3JHNHA . 1 1 10 10 GLU H . . . . 1 1 10 10 GLU HA . . . 4.8 . . 1.5 . . . . . . . . . . . 5845 1 7 3JHNHA . 1 1 12 12 LYS H . . . . 1 1 12 12 LYS HA . . . 5.8 . . 1.5 . . . . . . . . . . . 5845 1 8 3JHNHA . 1 1 14 14 TYR H . . . . 1 1 14 14 TYR HA . . . 5.9 . . 1.5 . . . . . . . . . . . 5845 1 9 3JHNHA . 1 1 17 17 ASP H . . . . 1 1 17 17 ASP HA . . . 4.9 . . 1.5 . . . . . . . . . . . 5845 1 10 3JHNHA . 1 1 18 18 ASP H . . . . 1 1 18 18 ASP HA . . . 6.5 . . 1.5 . . . . . . . . . . . 5845 1 11 3JHNHA . 1 1 19 19 GLU H . . . . 1 1 19 19 GLU HA . . . 3.2 . . 1.5 . . . . . . . . . . . 5845 1 12 3JHNHA . 1 1 20 20 ASN H . . . . 1 1 20 20 ASN HA . . . 7.2 . . 1.5 . . . . . . . . . . . 5845 1 13 3JHNHA . 1 1 21 21 ASN H . . . . 1 1 21 21 ASN HA . . . 6.4 . . 1.5 . . . . . . . . . . . 5845 1 14 3JHNHA . 1 1 22 22 ALA H . . . . 1 1 22 22 ALA HA . . . 4.3 . . 1.5 . . . . . . . . . . . 5845 1 15 3JHNHA . 1 1 23 23 LEU H . . . . 1 1 23 23 LEU HA . . . 6.9 . . 1.5 . . . . . . . . . . . 5845 1 16 3JHNHA . 1 1 24 24 ALA H . . . . 1 1 24 24 ALA HA . . . 4.4 . . 1.5 . . . . . . . . . . . 5845 1 17 3JHNHA . 1 1 25 25 GLU H . . . . 1 1 25 25 GLU HA . . . 5.6 . . 1.5 . . . . . . . . . . . 5845 1 18 3JHNHA . 1 1 26 26 ILE H . . . . 1 1 26 26 ILE HA . . . 7.1 . . 1.5 . . . . . . . . . . . 5845 1 19 3JHNHA . 1 1 29 29 ARG H . . . . 1 1 29 29 ARG HA . . . 7.6 . . 1.5 . . . . . . . . . . . 5845 1 20 3JHNHA . 1 1 30 30 PHE H . . . . 1 1 30 30 PHE HA . . . 5.6 . . 1.5 . . . . . . . . . . . 5845 1 21 3JHNHA . 1 1 31 31 VAL H . . . . 1 1 31 31 VAL HA . . . 9.4 . . 1.5 . . . . . . . . . . . 5845 1 22 3JHNHA . 1 1 34 34 ASN H . . . . 1 1 34 34 ASN HA . . . 7.6 . . 1.5 . . . . . . . . . . . 5845 1 23 3JHNHA . 1 1 35 35 GLU H . . . . 1 1 35 35 GLU HA . . . 7.0 . . 1.5 . . . . . . . . . . . 5845 1 24 3JHNHA . 1 1 36 36 ILE H . . . . 1 1 36 36 ILE HA . . . 8.1 . . 1.5 . . . . . . . . . . . 5845 1 25 3JHNHA . 1 1 37 37 ASN H . . . . 1 1 37 37 ASN HA . . . 7.2 . . 1.5 . . . . . . . . . . . 5845 1 26 3JHNHA . 1 1 39 39 ASP H . . . . 1 1 39 39 ASP HA . . . 7.3 . . 1.5 . . . . . . . . . . . 5845 1 27 3JHNHA . 1 1 41 41 THR H . . . . 1 1 41 41 THR HA . . . 7.0 . . 1.5 . . . . . . . . . . . 5845 1 28 3JHNHA . 1 1 44 44 SER H . . . . 1 1 44 44 SER HA . . . 3.9 . . 1.5 . . . . . . . . . . . 5845 1 29 3JHNHA . 1 1 45 45 ASP H . . . . 1 1 45 45 ASP HA . . . 3.2 . . 1.5 . . . . . . . . . . . 5845 1 30 3JHNHA . 1 1 46 46 GLU H . . . . 1 1 46 46 GLU HA . . . 4.1 . . 1.5 . . . . . . . . . . . 5845 1 31 3JHNHA . 1 1 47 47 LEU H . . . . 1 1 47 47 LEU HA . . . 7.7 . . 1.5 . . . . . . . . . . . 5845 1 32 3JHNHA . 1 1 50 50 GLN H . . . . 1 1 50 50 GLN HA . . . 7.8 . . 1.5 . . . . . . . . . . . 5845 1 33 3JHNHA . 1 1 55 55 LYS H . . . . 1 1 55 55 LYS HA . . . 4.9 . . 1.5 . . . . . . . . . . . 5845 1 34 3JHNHA . 1 1 56 56 LEU H . . . . 1 1 56 56 LEU HA . . . 3.9 . . 1.5 . . . . . . . . . . . 5845 1 35 3JHNHA . 1 1 58 58 LYS H . . . . 1 1 58 58 LYS HA . . . 3.4 . . 1.5 . . . . . . . . . . . 5845 1 36 3JHNHA . 1 1 60 60 VAL H . . . . 1 1 60 60 VAL HA . . . 4.4 . . 1.5 . . . . . . . . . . . 5845 1 37 3JHNHA . 1 1 62 62 GLU H . . . . 1 1 62 62 GLU HA . . . 4.3 . . 1.5 . . . . . . . . . . . 5845 1 38 3JHNHA . 1 1 63 63 HIS H . . . . 1 1 63 63 HIS HA . . . 4.1 . . 1.5 . . . . . . . . . . . 5845 1 39 3JHNHA . 1 1 64 64 ALA H . . . . 1 1 64 64 ALA HA . . . 4.1 . . 1.5 . . . . . . . . . . . 5845 1 40 3JHNHA . 1 1 65 65 ARG H . . . . 1 1 65 65 ARG HA . . . 3.9 . . 1.5 . . . . . . . . . . . 5845 1 41 3JHNHA . 1 1 66 66 GLU H . . . . 1 1 66 66 GLU HA . . . 4.4 . . 1.5 . . . . . . . . . . . 5845 1 42 3JHNHA . 1 1 67 67 ASN H . . . . 1 1 67 67 ASN HA . . . 7.8 . . 1.5 . . . . . . . . . . . 5845 1 43 3JHNHA . 1 1 68 68 ASN H . . . . 1 1 68 68 ASN HA . . . 6.4 . . 1.5 . . . . . . . . . . . 5845 1 44 3JHNHA . 1 1 69 69 LEU H . . . . 1 1 69 69 LEU HA . . . 7.4 . . 1.5 . . . . . . . . . . . 5845 1 45 3JHNHA . 1 1 70 70 LYS H . . . . 1 1 70 70 LYS HA . . . 9.0 . . 1.5 . . . . . . . . . . . 5845 1 46 3JHNHA . 1 1 71 71 ILE H . . . . 1 1 71 71 ILE HA . . . 7.8 . . 1.5 . . . . . . . . . . . 5845 1 47 3JHNHA . 1 1 72 72 ILE H . . . . 1 1 72 72 ILE HA . . . 7.5 . . 1.5 . . . . . . . . . . . 5845 1 48 3JHNHA . 1 1 73 73 ALA H . . . . 1 1 73 73 ALA HA . . . 6.3 . . 1.5 . . . . . . . . . . . 5845 1 49 3JHNHA . 1 1 75 75 CYS H . . . . 1 1 75 75 CYS HA . . . 4.1 . . 1.5 . . . . . . . . . . . 5845 1 50 3JHNHA . 1 1 76 76 SER H . . . . 1 1 76 76 SER HA . . . 3.9 . . 1.5 . . . . . . . . . . . 5845 1 51 3JHNHA . 1 1 78 78 ALA H . . . . 1 1 78 78 ALA HA . . . 5.9 . . 1.5 . . . . . . . . . . . 5845 1 52 3JHNHA . 1 1 79 79 LYS H . . . . 1 1 79 79 LYS HA . . . 3.4 . . 1.5 . . . . . . . . . . . 5845 1 53 3JHNHA . 1 1 80 80 HIS H . . . . 1 1 80 80 HIS HA . . . 4.1 . . 1.5 . . . . . . . . . . . 5845 1 54 3JHNHA . 1 1 81 81 MET H . . . . 1 1 81 81 MET HA . . . 5.1 . . 1.5 . . . . . . . . . . . 5845 1 55 3JHNHA . 1 1 84 84 LYS H . . . . 1 1 84 84 LYS HA . . . 7.2 . . 1.5 . . . . . . . . . . . 5845 1 56 3JHNHA . 1 1 85 85 GLU H . . . . 1 1 85 85 GLU HA . . . 8.0 . . 1.5 . . . . . . . . . . . 5845 1 57 3JHNHA . 1 1 86 86 ASP H . . . . 1 1 86 86 ASP HA . . . 3.4 . . 1.5 . . . . . . . . . . . 5845 1 58 3JHNHA . 1 1 87 87 SER H . . . . 1 1 87 87 SER HA . . . 4.8 . . 1.5 . . . . . . . . . . . 5845 1 59 3JHNHA . 1 1 88 88 TYR H . . . . 1 1 88 88 TYR HA . . . 7.1 . . 1.5 . . . . . . . . . . . 5845 1 60 3JHNHA . 1 1 89 89 GLN H . . . . 1 1 89 89 GLN HA . . . 3.9 . . 1.5 . . . . . . . . . . . 5845 1 61 3JHNHA . 1 1 91 91 VAL H . . . . 1 1 91 91 VAL HA . . . 9.0 . . 1.5 . . . . . . . . . . . 5845 1 62 3JHNHA . 1 1 92 92 TYR H . . . . 1 1 92 92 TYR HA . . . 6.5 . . 1.5 . . . . . . . . . . . 5845 1 63 3JHNHA . 1 1 93 93 LEU H . . . . 1 1 93 93 LEU HA . . . 7.4 . . 1.5 . . . . . . . . . . . 5845 1 64 3JHNHA . 1 1 95 95 LEU H . . . . 1 1 95 95 LEU HA . . . 6.5 . . 1.5 . . . . . . . . . . . 5845 1 65 3JHNHA . 1 1 96 96 GLU H . . . . 1 1 96 96 GLU HA . . . 5.3 . . 1.5 . . . . . . . . . . . 5845 1 stop_ save_