data_4793 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4793 _Entry.Title ; Structure-based Functional Classification of Hypothetical Protein MTH538 from Methanobacterium thermoautotrophicum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-07-24 _Entry.Accession_date 2000-07-25 _Entry.Last_release_date 2001-02-15 _Entry.Original_release_date 2001-02-15 _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 J. Cort . R. . 4793 2 A. Yee . . . 4793 3 A. Edwards . M. . 4793 4 C. Arrowsmith . H. . 4793 5 M. Kennedy . A. . 4793 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4793 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 687 4793 '13C chemical shifts' 422 4793 '15N chemical shifts' 108 4793 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-02-15 2000-07-24 original author . 4793 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4793 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20422734 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure-based Functional Classification of Hypothetical Protein MTH538 from Methanobacterium thermoautotrophicum ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 302 _Citation.Journal_issue 1 _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 189 _Citation.Page_last 203 _Citation.Year 2000 _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 J. Cort . R. . 4793 1 2 A. Yee . . . 4793 1 3 A. Edwards . M. . 4793 1 4 C. Arrowsmith . H. . 4793 1 5 M. Kennedy . A. . 4793 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Structural genomics' 4793 1 CheY 4793 1 AmiR 4793 1 flavodoxin 4793 1 '(a/b) doubly wound fold' 4793 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MTH538 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MTH538 _Assembly.Entry_ID 4793 _Assembly.ID 1 _Assembly.Name 'HYPOTHETICAL PROTEIN MTH538' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 4793 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 'HYPOTHETICAL PROTEIN MTH538' 1 $MTH538 . . . native . . . . . 4793 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HYPOTHETICAL PROTEIN MTH538' system 4793 1 MTH538 abbreviation 4793 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'possible signal transduction protein' 4793 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MTH538 _Entity.Sf_category entity _Entity.Sf_framecode MTH538 _Entity.Entry_ID 4793 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HYPOTHETICAL PROTEIN MTH538' _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 ; MGSSHHHHHHSSGLVPRGSH MVTAEIRLYITEGEVEDYRV FLERLEQSGLEWRPATPEDA DAVIVLAGLWGTRRDEILGA VDLARKSSKPIITVRPYGLE NVPPELEAVSSEVVGWNPHC IRDALEDALDVI ; _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 132 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14660 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The molecule studied contains a N-terminal 21 residue extension, MGSSHHHHHHSSGLVPRGSHM, whose presence does not impact the amide nitrogen and hydrogen chemical shifts of the rest of the protein. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 1EIW . "Solution Structure Of Hypothetical Protein Mth538 From Methanobacterium Thermoautotrophicum" . . . . . 84.09 111 100.00 100.00 1.57e-71 . . . . 4793 1 2 no GB AAB85044 . "unknown [Methanothermobacter thermautotrophicus str. Delta H]" . . . . . 84.09 111 99.10 100.00 3.56e-71 . . . . 4793 1 3 no REF NP_275681 . "hypothetical protein MTH538 [Methanothermobacter thermautotrophicus str. Delta H]" . . . . . 84.09 111 99.10 100.00 3.56e-71 . . . . 4793 1 4 no REF WP_010876177 . "hypothetical protein [Methanothermobacter thermautotrophicus]" . . . . . 84.09 111 99.10 100.00 3.56e-71 . . . . 4793 1 5 no SP O26638 . "RecName: Full=Protein MTH_538 [Methanothermobacter thermautotrophicus str. Delta H]" . . . . . 84.09 111 99.10 100.00 3.56e-71 . . . . 4793 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HYPOTHETICAL PROTEIN MTH538' common 4793 1 MTH538 abbreviation 4793 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 -21 MET . 4793 1 2 -20 GLY . 4793 1 3 -19 SER . 4793 1 4 -18 SER . 4793 1 5 -17 HIS . 4793 1 6 -16 HIS . 4793 1 7 -15 HIS . 4793 1 8 -14 HIS . 4793 1 9 -13 HIS . 4793 1 10 -12 HIS . 4793 1 11 -11 SER . 4793 1 12 -10 SER . 4793 1 13 -9 GLY . 4793 1 14 -8 LEU . 4793 1 15 -7 VAL . 4793 1 16 -6 PRO . 4793 1 17 -5 ARG . 4793 1 18 -4 GLY . 4793 1 19 -3 SER . 4793 1 20 -2 HIS . 4793 1 21 -1 MET . 4793 1 22 1 VAL . 4793 1 23 2 THR . 4793 1 24 3 ALA . 4793 1 25 4 GLU . 4793 1 26 5 ILE . 4793 1 27 6 ARG . 4793 1 28 7 LEU . 4793 1 29 8 TYR . 4793 1 30 9 ILE . 4793 1 31 10 THR . 4793 1 32 11 GLU . 4793 1 33 12 GLY . 4793 1 34 13 GLU . 4793 1 35 14 VAL . 4793 1 36 15 GLU . 4793 1 37 16 ASP . 4793 1 38 17 TYR . 4793 1 39 18 ARG . 4793 1 40 19 VAL . 4793 1 41 20 PHE . 4793 1 42 21 LEU . 4793 1 43 22 GLU . 4793 1 44 23 ARG . 4793 1 45 24 LEU . 4793 1 46 25 GLU . 4793 1 47 26 GLN . 4793 1 48 27 SER . 4793 1 49 28 GLY . 4793 1 50 29 LEU . 4793 1 51 30 GLU . 4793 1 52 31 TRP . 4793 1 53 32 ARG . 4793 1 54 33 PRO . 4793 1 55 34 ALA . 4793 1 56 35 THR . 4793 1 57 36 PRO . 4793 1 58 37 GLU . 4793 1 59 38 ASP . 4793 1 60 39 ALA . 4793 1 61 40 ASP . 4793 1 62 41 ALA . 4793 1 63 42 VAL . 4793 1 64 43 ILE . 4793 1 65 44 VAL . 4793 1 66 45 LEU . 4793 1 67 46 ALA . 4793 1 68 47 GLY . 4793 1 69 48 LEU . 4793 1 70 49 TRP . 4793 1 71 50 GLY . 4793 1 72 51 THR . 4793 1 73 52 ARG . 4793 1 74 53 ARG . 4793 1 75 54 ASP . 4793 1 76 55 GLU . 4793 1 77 56 ILE . 4793 1 78 57 LEU . 4793 1 79 58 GLY . 4793 1 80 59 ALA . 4793 1 81 60 VAL . 4793 1 82 61 ASP . 4793 1 83 62 LEU . 4793 1 84 63 ALA . 4793 1 85 64 ARG . 4793 1 86 65 LYS . 4793 1 87 66 SER . 4793 1 88 67 SER . 4793 1 89 68 LYS . 4793 1 90 69 PRO . 4793 1 91 70 ILE . 4793 1 92 71 ILE . 4793 1 93 72 THR . 4793 1 94 73 VAL . 4793 1 95 74 ARG . 4793 1 96 75 PRO . 4793 1 97 76 TYR . 4793 1 98 77 GLY . 4793 1 99 78 LEU . 4793 1 100 79 GLU . 4793 1 101 80 ASN . 4793 1 102 81 VAL . 4793 1 103 82 PRO . 4793 1 104 83 PRO . 4793 1 105 84 GLU . 4793 1 106 85 LEU . 4793 1 107 86 GLU . 4793 1 108 87 ALA . 4793 1 109 88 VAL . 4793 1 110 89 SER . 4793 1 111 90 SER . 4793 1 112 91 GLU . 4793 1 113 92 VAL . 4793 1 114 93 VAL . 4793 1 115 94 GLY . 4793 1 116 95 TRP . 4793 1 117 96 ASN . 4793 1 118 97 PRO . 4793 1 119 98 HIS . 4793 1 120 99 CYS . 4793 1 121 100 ILE . 4793 1 122 101 ARG . 4793 1 123 102 ASP . 4793 1 124 103 ALA . 4793 1 125 104 LEU . 4793 1 126 105 GLU . 4793 1 127 106 ASP . 4793 1 128 107 ALA . 4793 1 129 108 LEU . 4793 1 130 109 ASP . 4793 1 131 110 VAL . 4793 1 132 111 ILE . 4793 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 4793 1 . GLY 2 2 4793 1 . SER 3 3 4793 1 . SER 4 4 4793 1 . HIS 5 5 4793 1 . HIS 6 6 4793 1 . HIS 7 7 4793 1 . HIS 8 8 4793 1 . HIS 9 9 4793 1 . HIS 10 10 4793 1 . SER 11 11 4793 1 . SER 12 12 4793 1 . GLY 13 13 4793 1 . LEU 14 14 4793 1 . VAL 15 15 4793 1 . PRO 16 16 4793 1 . ARG 17 17 4793 1 . GLY 18 18 4793 1 . SER 19 19 4793 1 . HIS 20 20 4793 1 . MET 21 21 4793 1 . VAL 22 22 4793 1 . THR 23 23 4793 1 . ALA 24 24 4793 1 . GLU 25 25 4793 1 . ILE 26 26 4793 1 . ARG 27 27 4793 1 . LEU 28 28 4793 1 . TYR 29 29 4793 1 . ILE 30 30 4793 1 . THR 31 31 4793 1 . GLU 32 32 4793 1 . GLY 33 33 4793 1 . GLU 34 34 4793 1 . VAL 35 35 4793 1 . GLU 36 36 4793 1 . ASP 37 37 4793 1 . TYR 38 38 4793 1 . ARG 39 39 4793 1 . VAL 40 40 4793 1 . PHE 41 41 4793 1 . LEU 42 42 4793 1 . GLU 43 43 4793 1 . ARG 44 44 4793 1 . LEU 45 45 4793 1 . GLU 46 46 4793 1 . GLN 47 47 4793 1 . SER 48 48 4793 1 . GLY 49 49 4793 1 . LEU 50 50 4793 1 . GLU 51 51 4793 1 . TRP 52 52 4793 1 . ARG 53 53 4793 1 . PRO 54 54 4793 1 . ALA 55 55 4793 1 . THR 56 56 4793 1 . PRO 57 57 4793 1 . GLU 58 58 4793 1 . ASP 59 59 4793 1 . ALA 60 60 4793 1 . ASP 61 61 4793 1 . ALA 62 62 4793 1 . VAL 63 63 4793 1 . ILE 64 64 4793 1 . VAL 65 65 4793 1 . LEU 66 66 4793 1 . ALA 67 67 4793 1 . GLY 68 68 4793 1 . LEU 69 69 4793 1 . TRP 70 70 4793 1 . GLY 71 71 4793 1 . THR 72 72 4793 1 . ARG 73 73 4793 1 . ARG 74 74 4793 1 . ASP 75 75 4793 1 . GLU 76 76 4793 1 . ILE 77 77 4793 1 . LEU 78 78 4793 1 . GLY 79 79 4793 1 . ALA 80 80 4793 1 . VAL 81 81 4793 1 . ASP 82 82 4793 1 . LEU 83 83 4793 1 . ALA 84 84 4793 1 . ARG 85 85 4793 1 . LYS 86 86 4793 1 . SER 87 87 4793 1 . SER 88 88 4793 1 . LYS 89 89 4793 1 . PRO 90 90 4793 1 . ILE 91 91 4793 1 . ILE 92 92 4793 1 . THR 93 93 4793 1 . VAL 94 94 4793 1 . ARG 95 95 4793 1 . PRO 96 96 4793 1 . TYR 97 97 4793 1 . GLY 98 98 4793 1 . LEU 99 99 4793 1 . GLU 100 100 4793 1 . ASN 101 101 4793 1 . VAL 102 102 4793 1 . PRO 103 103 4793 1 . PRO 104 104 4793 1 . GLU 105 105 4793 1 . LEU 106 106 4793 1 . GLU 107 107 4793 1 . ALA 108 108 4793 1 . VAL 109 109 4793 1 . SER 110 110 4793 1 . SER 111 111 4793 1 . GLU 112 112 4793 1 . VAL 113 113 4793 1 . VAL 114 114 4793 1 . GLY 115 115 4793 1 . TRP 116 116 4793 1 . ASN 117 117 4793 1 . PRO 118 118 4793 1 . HIS 119 119 4793 1 . CYS 120 120 4793 1 . ILE 121 121 4793 1 . ARG 122 122 4793 1 . ASP 123 123 4793 1 . ALA 124 124 4793 1 . LEU 125 125 4793 1 . GLU 126 126 4793 1 . ASP 127 127 4793 1 . ALA 128 128 4793 1 . LEU 129 129 4793 1 . ASP 130 130 4793 1 . VAL 131 131 4793 1 . ILE 132 132 4793 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 4793 _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 $MTH538 . 2166 . . 'Methanobacterium thermoautotrophicum' . . . Archaea Euryarchaeota Methanobacterium thermoautotrophicum 'delta H' . . . . . . . . . . . . . . . MTH538 . 'cloned from genomic DNA' . . 4793 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 4793 _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 $MTH538 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . PET15B . . . . . . 4793 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4793 _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 'HYPOTHETICAL PROTEIN MTH538' '[U-13C; U-15N]' . . 1 $MTH538 . . . 1.5 2.0 mM . . . . 4793 1 2 salt . . . . . . . 150 . . mM . . . . 4793 1 3 'phosphate buffer' . . . . . . . 25 . . mM . . . . 4793 1 4 DTT . . . . . . . 5 . . mM . . . . 4793 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4793 _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 7.4 0.2 n/a 4793 1 temperature 298 1 K 4793 1 'ionic strength' 150 . mM 4793 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4793 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4793 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4793 _Software.ID 2 _Software.Name FELIX _Software.Version 98 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4793 2 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 4793 _Software.ID 3 _Software.Name VNMR _Software.Version . _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 4793 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4793 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'UNITY plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4793 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4793 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian 'UNITY plus' . 500 . . . 4793 1 2 NMR_spectrometer_2 Varian Inova . 600 . . . 4793 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 4793 _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 '4D 13C-separated_NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 2 '3D 15N-separated_NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 3 HMQC-J . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 4 '3D 13C,15N-simultaneous NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 5 '1H-15N HSQC D2O exchange' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 6 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 7 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 8 CBCACONNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 9 CBCACOCAHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 10 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 11 HCC-TOCSY-NNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 12 CCC-TOCSY-NNH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4793 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '4D 13C-separated_NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-separated_NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HMQC-J _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 13C,15N-simultaneous NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N HSQC D2O exchange' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name CBCACONNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name CBCACOCAHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 11 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 4793 _NMR_spec_expt.ID 12 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4793 _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 . . . . . . . . . . 4793 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4793 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4793 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4793 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 '4D 13C-separated_NOESY' . . . 4793 1 2 '3D 15N-separated_NOESY' . . . 4793 1 3 HMQC-J . . . 4793 1 4 '3D 13C,15N-simultaneous NOESY' . . . 4793 1 5 '1H-15N HSQC D2O exchange' . . . 4793 1 6 HNCO . . . 4793 1 7 HNCACB . . . 4793 1 8 CBCACONNH . . . 4793 1 9 CBCACOCAHA . . . 4793 1 10 HCCH-TOCSY . . . 4793 1 11 HCC-TOCSY-NNH . . . 4793 1 12 CCC-TOCSY-NNH . . . 4793 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 22 22 VAL CA C 13 62.5 0.1 . 1 . . . . . . . . 4793 1 2 . 1 1 23 23 THR H H 1 8.23 0.02 . 1 . . . . . . . . 4793 1 3 . 1 1 23 23 THR HA H 1 4.44 0.02 . 1 . . . . . . . . 4793 1 4 . 1 1 23 23 THR HB H 1 4.29 0.02 . 1 . . . . . . . . 4793 1 5 . 1 1 23 23 THR HG21 H 1 1.23 0.02 . 1 . . . . . . . . 4793 1 6 . 1 1 23 23 THR HG22 H 1 1.23 0.02 . 1 . . . . . . . . 4793 1 7 . 1 1 23 23 THR HG23 H 1 1.23 0.02 . 1 . . . . . . . . 4793 1 8 . 1 1 23 23 THR C C 13 173.7 0.1 . 1 . . . . . . . . 4793 1 9 . 1 1 23 23 THR CA C 13 61.5 0.1 . 1 . . . . . . . . 4793 1 10 . 1 1 23 23 THR CB C 13 70.0 0.1 . 1 . . . . . . . . 4793 1 11 . 1 1 23 23 THR N N 15 117.7 0.05 . 1 . . . . . . . . 4793 1 12 . 1 1 24 24 ALA H H 1 8.23 0.02 . 1 . . . . . . . . 4793 1 13 . 1 1 24 24 ALA HA H 1 4.38 0.02 . 1 . . . . . . . . 4793 1 14 . 1 1 24 24 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 4793 1 15 . 1 1 24 24 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 4793 1 16 . 1 1 24 24 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 4793 1 17 . 1 1 24 24 ALA C C 13 176.6 0.1 . 1 . . . . . . . . 4793 1 18 . 1 1 24 24 ALA CA C 13 52.2 0.1 . 1 . . . . . . . . 4793 1 19 . 1 1 24 24 ALA CB C 13 19.9 0.1 . 1 . . . . . . . . 4793 1 20 . 1 1 24 24 ALA N N 15 126.2 0.05 . 1 . . . . . . . . 4793 1 21 . 1 1 25 25 GLU H H 1 8.29 0.02 . 1 . . . . . . . . 4793 1 22 . 1 1 25 25 GLU HA H 1 4.26 0.02 . 1 . . . . . . . . 4793 1 23 . 1 1 25 25 GLU CA C 13 56.3 0.1 . 1 . . . . . . . . 4793 1 24 . 1 1 25 25 GLU CB C 13 30.8 0.1 . 1 . . . . . . . . 4793 1 25 . 1 1 25 25 GLU CG C 13 36.3 0.1 . 1 . . . . . . . . 4793 1 26 . 1 1 25 25 GLU N N 15 119.6 0.05 . 1 . . . . . . . . 4793 1 27 . 1 1 26 26 ILE H H 1 8.31 0.02 . 1 . . . . . . . . 4793 1 28 . 1 1 26 26 ILE HA H 1 4.34 0.02 . 1 . . . . . . . . 4793 1 29 . 1 1 26 26 ILE HB H 1 1.92 0.02 . 1 . . . . . . . . 4793 1 30 . 1 1 26 26 ILE HG12 H 1 1.30 0.02 . 2 . . . . . . . . 4793 1 31 . 1 1 26 26 ILE HG13 H 1 1.79 0.02 . 2 . . . . . . . . 4793 1 32 . 1 1 26 26 ILE HG21 H 1 1.01 0.02 . 1 . . . . . . . . 4793 1 33 . 1 1 26 26 ILE HG22 H 1 1.01 0.02 . 1 . . . . . . . . 4793 1 34 . 1 1 26 26 ILE HG23 H 1 1.01 0.02 . 1 . . . . . . . . 4793 1 35 . 1 1 26 26 ILE HD11 H 1 0.93 0.02 . 1 . . . . . . . . 4793 1 36 . 1 1 26 26 ILE HD12 H 1 0.93 0.02 . 1 . . . . . . . . 4793 1 37 . 1 1 26 26 ILE HD13 H 1 0.93 0.02 . 1 . . . . . . . . 4793 1 38 . 1 1 26 26 ILE CA C 13 61.4 0.1 . 1 . . . . . . . . 4793 1 39 . 1 1 26 26 ILE CB C 13 40.2 0.1 . 1 . . . . . . . . 4793 1 40 . 1 1 26 26 ILE CG1 C 13 27.7 0.1 . 1 . . . . . . . . 4793 1 41 . 1 1 26 26 ILE CG2 C 13 17.7 0.1 . 1 . . . . . . . . 4793 1 42 . 1 1 26 26 ILE CD1 C 13 14.5 0.1 . 1 . . . . . . . . 4793 1 43 . 1 1 26 26 ILE N N 15 123.3 0.05 . 1 . . . . . . . . 4793 1 44 . 1 1 27 27 ARG H H 1 9.54 0.02 . 1 . . . . . . . . 4793 1 45 . 1 1 27 27 ARG HA H 1 5.38 0.02 . 1 . . . . . . . . 4793 1 46 . 1 1 27 27 ARG HB2 H 1 1.62 0.02 . 2 . . . . . . . . 4793 1 47 . 1 1 27 27 ARG HB3 H 1 2.03 0.02 . 2 . . . . . . . . 4793 1 48 . 1 1 27 27 ARG HG2 H 1 1.58 0.02 . 2 . . . . . . . . 4793 1 49 . 1 1 27 27 ARG HG3 H 1 1.84 0.02 . 2 . . . . . . . . 4793 1 50 . 1 1 27 27 ARG HD2 H 1 3.19 0.02 . 2 . . . . . . . . 4793 1 51 . 1 1 27 27 ARG HD3 H 1 3.28 0.02 . 2 . . . . . . . . 4793 1 52 . 1 1 27 27 ARG C C 13 176.9 0.1 . 1 . . . . . . . . 4793 1 53 . 1 1 27 27 ARG CA C 13 54.7 0.1 . 1 . . . . . . . . 4793 1 54 . 1 1 27 27 ARG CB C 13 30.9 0.1 . 1 . . . . . . . . 4793 1 55 . 1 1 27 27 ARG CG C 13 27.5 0.1 . 1 . . . . . . . . 4793 1 56 . 1 1 27 27 ARG N N 15 127.1 0.05 . 1 . . . . . . . . 4793 1 57 . 1 1 28 28 LEU H H 1 9.08 0.02 . 1 . . . . . . . . 4793 1 58 . 1 1 28 28 LEU HA H 1 5.37 0.02 . 1 . . . . . . . . 4793 1 59 . 1 1 28 28 LEU HB2 H 1 1.10 0.02 . 2 . . . . . . . . 4793 1 60 . 1 1 28 28 LEU HB3 H 1 1.95 0.02 . 2 . . . . . . . . 4793 1 61 . 1 1 28 28 LEU HG H 1 1.75 0.02 . 1 . . . . . . . . 4793 1 62 . 1 1 28 28 LEU HD11 H 1 0.43 0.02 . 2 . . . . . . . . 4793 1 63 . 1 1 28 28 LEU HD12 H 1 0.43 0.02 . 2 . . . . . . . . 4793 1 64 . 1 1 28 28 LEU HD13 H 1 0.43 0.02 . 2 . . . . . . . . 4793 1 65 . 1 1 28 28 LEU HD21 H 1 0.83 0.02 . 2 . . . . . . . . 4793 1 66 . 1 1 28 28 LEU HD22 H 1 0.83 0.02 . 2 . . . . . . . . 4793 1 67 . 1 1 28 28 LEU HD23 H 1 0.83 0.02 . 2 . . . . . . . . 4793 1 68 . 1 1 28 28 LEU C C 13 175.9 0.1 . 1 . . . . . . . . 4793 1 69 . 1 1 28 28 LEU CA C 13 53.6 0.1 . 1 . . . . . . . . 4793 1 70 . 1 1 28 28 LEU CB C 13 45.6 0.1 . 1 . . . . . . . . 4793 1 71 . 1 1 28 28 LEU CG C 13 27.0 0.1 . 1 . . . . . . . . 4793 1 72 . 1 1 28 28 LEU CD1 C 13 25.0 0.1 . 2 . . . . . . . . 4793 1 73 . 1 1 28 28 LEU CD2 C 13 25.2 0.1 . 2 . . . . . . . . 4793 1 74 . 1 1 28 28 LEU N N 15 123.7 0.05 . 1 . . . . . . . . 4793 1 75 . 1 1 29 29 TYR H H 1 7.72 0.02 . 1 . . . . . . . . 4793 1 76 . 1 1 29 29 TYR HA H 1 5.18 0.02 . 1 . . . . . . . . 4793 1 77 . 1 1 29 29 TYR HB2 H 1 2.58 0.02 . 2 . . . . . . . . 4793 1 78 . 1 1 29 29 TYR HB3 H 1 2.95 0.02 . 2 . . . . . . . . 4793 1 79 . 1 1 29 29 TYR HD1 H 1 7.31 0.02 . 1 . . . . . . . . 4793 1 80 . 1 1 29 29 TYR HD2 H 1 7.31 0.02 . 1 . . . . . . . . 4793 1 81 . 1 1 29 29 TYR HE1 H 1 6.70 0.02 . 1 . . . . . . . . 4793 1 82 . 1 1 29 29 TYR HE2 H 1 6.70 0.02 . 1 . . . . . . . . 4793 1 83 . 1 1 29 29 TYR C C 13 173.0 0.1 . 1 . . . . . . . . 4793 1 84 . 1 1 29 29 TYR CA C 13 58.0 0.1 . 1 . . . . . . . . 4793 1 85 . 1 1 29 29 TYR CB C 13 39.3 0.1 . 1 . . . . . . . . 4793 1 86 . 1 1 29 29 TYR CD1 C 13 132.9 0.1 . 1 . . . . . . . . 4793 1 87 . 1 1 29 29 TYR CD2 C 13 132.9 0.1 . 1 . . . . . . . . 4793 1 88 . 1 1 29 29 TYR CE1 C 13 118.6 0.1 . 1 . . . . . . . . 4793 1 89 . 1 1 29 29 TYR CE2 C 13 118.6 0.1 . 1 . . . . . . . . 4793 1 90 . 1 1 29 29 TYR N N 15 124.0 0.05 . 1 . . . . . . . . 4793 1 91 . 1 1 30 30 ILE H H 1 7.39 0.02 . 1 . . . . . . . . 4793 1 92 . 1 1 30 30 ILE HA H 1 4.57 0.02 . 1 . . . . . . . . 4793 1 93 . 1 1 30 30 ILE HB H 1 1.56 0.02 . 1 . . . . . . . . 4793 1 94 . 1 1 30 30 ILE HG12 H 1 0.61 0.02 . 2 . . . . . . . . 4793 1 95 . 1 1 30 30 ILE HG13 H 1 1.31 0.02 . 2 . . . . . . . . 4793 1 96 . 1 1 30 30 ILE HG21 H 1 0.75 0.02 . 1 . . . . . . . . 4793 1 97 . 1 1 30 30 ILE HG22 H 1 0.75 0.02 . 1 . . . . . . . . 4793 1 98 . 1 1 30 30 ILE HG23 H 1 0.75 0.02 . 1 . . . . . . . . 4793 1 99 . 1 1 30 30 ILE HD11 H 1 0.48 0.02 . 1 . . . . . . . . 4793 1 100 . 1 1 30 30 ILE HD12 H 1 0.48 0.02 . 1 . . . . . . . . 4793 1 101 . 1 1 30 30 ILE HD13 H 1 0.48 0.02 . 1 . . . . . . . . 4793 1 102 . 1 1 30 30 ILE C C 13 175.5 0.1 . 1 . . . . . . . . 4793 1 103 . 1 1 30 30 ILE CA C 13 59.1 0.1 . 1 . . . . . . . . 4793 1 104 . 1 1 30 30 ILE CB C 13 41.2 0.1 . 1 . . . . . . . . 4793 1 105 . 1 1 30 30 ILE CG1 C 13 28.0 0.1 . 1 . . . . . . . . 4793 1 106 . 1 1 30 30 ILE CG2 C 13 17.7 0.1 . 1 . . . . . . . . 4793 1 107 . 1 1 30 30 ILE CD1 C 13 15.1 0.1 . 1 . . . . . . . . 4793 1 108 . 1 1 30 30 ILE N N 15 128.3 0.05 . 1 . . . . . . . . 4793 1 109 . 1 1 31 31 THR H H 1 7.94 0.02 . 1 . . . . . . . . 4793 1 110 . 1 1 31 31 THR HA H 1 3.84 0.02 . 1 . . . . . . . . 4793 1 111 . 1 1 31 31 THR HB H 1 4.17 0.02 . 1 . . . . . . . . 4793 1 112 . 1 1 31 31 THR HG1 H 1 4.91 0.02 . 1 . . . . . . . . 4793 1 113 . 1 1 31 31 THR HG21 H 1 1.55 0.02 . 1 . . . . . . . . 4793 1 114 . 1 1 31 31 THR HG22 H 1 1.55 0.02 . 1 . . . . . . . . 4793 1 115 . 1 1 31 31 THR HG23 H 1 1.55 0.02 . 1 . . . . . . . . 4793 1 116 . 1 1 31 31 THR C C 13 174.6 0.1 . 1 . . . . . . . . 4793 1 117 . 1 1 31 31 THR CA C 13 59.7 0.1 . 1 . . . . . . . . 4793 1 118 . 1 1 31 31 THR CB C 13 70.1 0.1 . 1 . . . . . . . . 4793 1 119 . 1 1 31 31 THR CG2 C 13 21.2 0.1 . 1 . . . . . . . . 4793 1 120 . 1 1 31 31 THR N N 15 115.3 0.05 . 1 . . . . . . . . 4793 1 121 . 1 1 32 32 GLU H H 1 8.03 0.02 . 1 . . . . . . . . 4793 1 122 . 1 1 32 32 GLU HA H 1 3.72 0.02 . 1 . . . . . . . . 4793 1 123 . 1 1 32 32 GLU HB2 H 1 1.57 0.02 . 2 . . . . . . . . 4793 1 124 . 1 1 32 32 GLU HB3 H 1 1.73 0.02 . 2 . . . . . . . . 4793 1 125 . 1 1 32 32 GLU HG2 H 1 1.94 0.02 . 2 . . . . . . . . 4793 1 126 . 1 1 32 32 GLU C C 13 176.0 0.1 . 1 . . . . . . . . 4793 1 127 . 1 1 32 32 GLU CA C 13 55.3 0.1 . 1 . . . . . . . . 4793 1 128 . 1 1 32 32 GLU CB C 13 31.4 0.1 . 1 . . . . . . . . 4793 1 129 . 1 1 32 32 GLU CG C 13 35.8 0.1 . 1 . . . . . . . . 4793 1 130 . 1 1 32 32 GLU N N 15 125.0 0.05 . 1 . . . . . . . . 4793 1 131 . 1 1 33 33 GLY H H 1 6.12 0.02 . 1 . . . . . . . . 4793 1 132 . 1 1 33 33 GLY HA2 H 1 3.90 0.02 . 2 . . . . . . . . 4793 1 133 . 1 1 33 33 GLY HA3 H 1 4.03 0.02 . 2 . . . . . . . . 4793 1 134 . 1 1 33 33 GLY C C 13 172.0 0.1 . 1 . . . . . . . . 4793 1 135 . 1 1 33 33 GLY CA C 13 45.2 0.1 . 1 . . . . . . . . 4793 1 136 . 1 1 33 33 GLY N N 15 104.1 0.05 . 1 . . . . . . . . 4793 1 137 . 1 1 34 34 GLU H H 1 8.76 0.02 . 1 . . . . . . . . 4793 1 138 . 1 1 34 34 GLU HA H 1 4.53 0.02 . 1 . . . . . . . . 4793 1 139 . 1 1 34 34 GLU HB2 H 1 1.93 0.02 . 2 . . . . . . . . 4793 1 140 . 1 1 34 34 GLU HB3 H 1 2.18 0.02 . 2 . . . . . . . . 4793 1 141 . 1 1 34 34 GLU HG2 H 1 2.26 0.02 . 2 . . . . . . . . 4793 1 142 . 1 1 34 34 GLU C C 13 176.6 0.1 . 1 . . . . . . . . 4793 1 143 . 1 1 34 34 GLU CA C 13 56.5 0.1 . 1 . . . . . . . . 4793 1 144 . 1 1 34 34 GLU CB C 13 29.5 0.1 . 1 . . . . . . . . 4793 1 145 . 1 1 34 34 GLU CG C 13 36.6 0.1 . 1 . . . . . . . . 4793 1 146 . 1 1 34 34 GLU N N 15 120.0 0.05 . 1 . . . . . . . . 4793 1 147 . 1 1 35 35 VAL H H 1 7.22 0.02 . 1 . . . . . . . . 4793 1 148 . 1 1 35 35 VAL HA H 1 4.45 0.02 . 1 . . . . . . . . 4793 1 149 . 1 1 35 35 VAL HB H 1 2.25 0.02 . 1 . . . . . . . . 4793 1 150 . 1 1 35 35 VAL HG11 H 1 1.01 0.02 . 2 . . . . . . . . 4793 1 151 . 1 1 35 35 VAL HG12 H 1 1.01 0.02 . 2 . . . . . . . . 4793 1 152 . 1 1 35 35 VAL HG13 H 1 1.01 0.02 . 2 . . . . . . . . 4793 1 153 . 1 1 35 35 VAL HG21 H 1 1.11 0.02 . 2 . . . . . . . . 4793 1 154 . 1 1 35 35 VAL HG22 H 1 1.11 0.02 . 2 . . . . . . . . 4793 1 155 . 1 1 35 35 VAL HG23 H 1 1.11 0.02 . 2 . . . . . . . . 4793 1 156 . 1 1 35 35 VAL C C 13 177.1 0.1 . 1 . . . . . . . . 4793 1 157 . 1 1 35 35 VAL CA C 13 61.0 0.1 . 1 . . . . . . . . 4793 1 158 . 1 1 35 35 VAL CB C 13 34.2 0.1 . 1 . . . . . . . . 4793 1 159 . 1 1 35 35 VAL CG1 C 13 20.9 0.1 . 2 . . . . . . . . 4793 1 160 . 1 1 35 35 VAL CG2 C 13 21.5 0.1 . 2 . . . . . . . . 4793 1 161 . 1 1 35 35 VAL N N 15 116.0 0.05 . 1 . . . . . . . . 4793 1 162 . 1 1 36 36 GLU H H 1 9.13 0.02 . 1 . . . . . . . . 4793 1 163 . 1 1 36 36 GLU HA H 1 4.09 0.02 . 1 . . . . . . . . 4793 1 164 . 1 1 36 36 GLU HB2 H 1 1.93 0.02 . 2 . . . . . . . . 4793 1 165 . 1 1 36 36 GLU HB3 H 1 2.08 0.02 . 2 . . . . . . . . 4793 1 166 . 1 1 36 36 GLU HG2 H 1 2.12 0.02 . 2 . . . . . . . . 4793 1 167 . 1 1 36 36 GLU HG3 H 1 2.21 0.02 . 2 . . . . . . . . 4793 1 168 . 1 1 36 36 GLU C C 13 175.6 0.1 . 1 . . . . . . . . 4793 1 169 . 1 1 36 36 GLU CA C 13 59.7 0.1 . 1 . . . . . . . . 4793 1 170 . 1 1 36 36 GLU CB C 13 29.7 0.1 . 1 . . . . . . . . 4793 1 171 . 1 1 36 36 GLU CG C 13 35.8 0.1 . 1 . . . . . . . . 4793 1 172 . 1 1 36 36 GLU N N 15 126.3 0.05 . 1 . . . . . . . . 4793 1 173 . 1 1 37 37 ASP H H 1 9.21 0.02 . 1 . . . . . . . . 4793 1 174 . 1 1 37 37 ASP HA H 1 3.94 0.02 . 1 . . . . . . . . 4793 1 175 . 1 1 37 37 ASP HB2 H 1 2.30 0.02 . 2 . . . . . . . . 4793 1 176 . 1 1 37 37 ASP HB3 H 1 2.94 0.02 . 2 . . . . . . . . 4793 1 177 . 1 1 37 37 ASP C C 13 176.9 0.1 . 1 . . . . . . . . 4793 1 178 . 1 1 37 37 ASP CA C 13 56.9 0.1 . 1 . . . . . . . . 4793 1 179 . 1 1 37 37 ASP CB C 13 41.2 0.1 . 1 . . . . . . . . 4793 1 180 . 1 1 37 37 ASP N N 15 111.9 0.05 . 1 . . . . . . . . 4793 1 181 . 1 1 38 38 TYR H H 1 7.35 0.02 . 1 . . . . . . . . 4793 1 182 . 1 1 38 38 TYR HA H 1 4.31 0.02 . 1 . . . . . . . . 4793 1 183 . 1 1 38 38 TYR HB2 H 1 2.90 0.02 . 2 . . . . . . . . 4793 1 184 . 1 1 38 38 TYR HB3 H 1 3.32 0.02 . 2 . . . . . . . . 4793 1 185 . 1 1 38 38 TYR HD1 H 1 7.30 0.02 . 1 . . . . . . . . 4793 1 186 . 1 1 38 38 TYR HD2 H 1 7.30 0.02 . 1 . . . . . . . . 4793 1 187 . 1 1 38 38 TYR HE1 H 1 6.66 0.02 . 1 . . . . . . . . 4793 1 188 . 1 1 38 38 TYR HE2 H 1 6.66 0.02 . 1 . . . . . . . . 4793 1 189 . 1 1 38 38 TYR C C 13 175.2 0.1 . 1 . . . . . . . . 4793 1 190 . 1 1 38 38 TYR CA C 13 62.2 0.1 . 1 . . . . . . . . 4793 1 191 . 1 1 38 38 TYR CB C 13 38.5 0.1 . 1 . . . . . . . . 4793 1 192 . 1 1 38 38 TYR CD1 C 13 133.5 0.1 . 1 . . . . . . . . 4793 1 193 . 1 1 38 38 TYR CD2 C 13 133.5 0.1 . 1 . . . . . . . . 4793 1 194 . 1 1 38 38 TYR CE1 C 13 118.4 0.1 . 1 . . . . . . . . 4793 1 195 . 1 1 38 38 TYR CE2 C 13 118.4 0.1 . 1 . . . . . . . . 4793 1 196 . 1 1 38 38 TYR N N 15 114.7 0.05 . 1 . . . . . . . . 4793 1 197 . 1 1 39 39 ARG H H 1 7.72 0.02 . 1 . . . . . . . . 4793 1 198 . 1 1 39 39 ARG HA H 1 3.90 0.02 . 1 . . . . . . . . 4793 1 199 . 1 1 39 39 ARG HB2 H 1 1.92 0.02 . 2 . . . . . . . . 4793 1 200 . 1 1 39 39 ARG HB3 H 1 2.04 0.02 . 2 . . . . . . . . 4793 1 201 . 1 1 39 39 ARG HG2 H 1 1.70 0.02 . 2 . . . . . . . . 4793 1 202 . 1 1 39 39 ARG HG3 H 1 1.79 0.02 . 2 . . . . . . . . 4793 1 203 . 1 1 39 39 ARG C C 13 179.9 0.1 . 1 . . . . . . . . 4793 1 204 . 1 1 39 39 ARG CA C 13 59.7 0.1 . 1 . . . . . . . . 4793 1 205 . 1 1 39 39 ARG CB C 13 29.7 0.1 . 1 . . . . . . . . 4793 1 206 . 1 1 39 39 ARG CG C 13 27.5 0.1 . 1 . . . . . . . . 4793 1 207 . 1 1 39 39 ARG N N 15 118.1 0.05 . 1 . . . . . . . . 4793 1 208 . 1 1 40 40 VAL H H 1 8.30 0.02 . 1 . . . . . . . . 4793 1 209 . 1 1 40 40 VAL HA H 1 3.66 0.02 . 1 . . . . . . . . 4793 1 210 . 1 1 40 40 VAL HB H 1 1.55 0.02 . 1 . . . . . . . . 4793 1 211 . 1 1 40 40 VAL HG11 H 1 0.72 0.02 . 1 . . . . . . . . 4793 1 212 . 1 1 40 40 VAL HG12 H 1 0.72 0.02 . 1 . . . . . . . . 4793 1 213 . 1 1 40 40 VAL HG13 H 1 0.72 0.02 . 1 . . . . . . . . 4793 1 214 . 1 1 40 40 VAL HG21 H 1 0.54 0.02 . 1 . . . . . . . . 4793 1 215 . 1 1 40 40 VAL HG22 H 1 0.54 0.02 . 1 . . . . . . . . 4793 1 216 . 1 1 40 40 VAL HG23 H 1 0.54 0.02 . 1 . . . . . . . . 4793 1 217 . 1 1 40 40 VAL C C 13 178.2 0.1 . 1 . . . . . . . . 4793 1 218 . 1 1 40 40 VAL CA C 13 66.3 0.1 . 1 . . . . . . . . 4793 1 219 . 1 1 40 40 VAL CB C 13 31.3 0.1 . 1 . . . . . . . . 4793 1 220 . 1 1 40 40 VAL CG1 C 13 21.8 0.1 . 1 . . . . . . . . 4793 1 221 . 1 1 40 40 VAL CG2 C 13 22.6 0.1 . 1 . . . . . . . . 4793 1 222 . 1 1 40 40 VAL N N 15 118.3 0.05 . 1 . . . . . . . . 4793 1 223 . 1 1 41 41 PHE H H 1 8.80 0.02 . 1 . . . . . . . . 4793 1 224 . 1 1 41 41 PHE HA H 1 4.09 0.02 . 1 . . . . . . . . 4793 1 225 . 1 1 41 41 PHE HB2 H 1 3.00 0.02 . 2 . . . . . . . . 4793 1 226 . 1 1 41 41 PHE HB3 H 1 3.61 0.02 . 2 . . . . . . . . 4793 1 227 . 1 1 41 41 PHE HD1 H 1 7.52 0.02 . 2 . . . . . . . . 4793 1 228 . 1 1 41 41 PHE HE1 H 1 6.64 0.02 . 2 . . . . . . . . 4793 1 229 . 1 1 41 41 PHE HZ H 1 6.51 0.02 . 1 . . . . . . . . 4793 1 230 . 1 1 41 41 PHE C C 13 177.0 0.1 . 1 . . . . . . . . 4793 1 231 . 1 1 41 41 PHE CA C 13 64.0 0.1 . 1 . . . . . . . . 4793 1 232 . 1 1 41 41 PHE CB C 13 39.1 0.1 . 1 . . . . . . . . 4793 1 233 . 1 1 41 41 PHE CE1 C 13 131.0 0.1 . 2 . . . . . . . . 4793 1 234 . 1 1 41 41 PHE CZ C 13 127.8 0.1 . 1 . . . . . . . . 4793 1 235 . 1 1 41 41 PHE N N 15 122.5 0.05 . 1 . . . . . . . . 4793 1 236 . 1 1 42 42 LEU H H 1 7.78 0.02 . 1 . . . . . . . . 4793 1 237 . 1 1 42 42 LEU HA H 1 3.69 0.02 . 1 . . . . . . . . 4793 1 238 . 1 1 42 42 LEU HB2 H 1 1.54 0.02 . 1 . . . . . . . . 4793 1 239 . 1 1 42 42 LEU HB3 H 1 1.81 0.02 . 1 . . . . . . . . 4793 1 240 . 1 1 42 42 LEU HG H 1 1.60 0.02 . 1 . . . . . . . . 4793 1 241 . 1 1 42 42 LEU HD11 H 1 0.71 0.02 . 2 . . . . . . . . 4793 1 242 . 1 1 42 42 LEU HD12 H 1 0.71 0.02 . 2 . . . . . . . . 4793 1 243 . 1 1 42 42 LEU HD13 H 1 0.71 0.02 . 2 . . . . . . . . 4793 1 244 . 1 1 42 42 LEU HD21 H 1 0.82 0.02 . 2 . . . . . . . . 4793 1 245 . 1 1 42 42 LEU HD22 H 1 0.82 0.02 . 2 . . . . . . . . 4793 1 246 . 1 1 42 42 LEU HD23 H 1 0.82 0.02 . 2 . . . . . . . . 4793 1 247 . 1 1 42 42 LEU C C 13 180.6 0.1 . 1 . . . . . . . . 4793 1 248 . 1 1 42 42 LEU CA C 13 58.6 0.1 . 1 . . . . . . . . 4793 1 249 . 1 1 42 42 LEU CB C 13 40.9 0.1 . 1 . . . . . . . . 4793 1 250 . 1 1 42 42 LEU CG C 13 27.4 0.1 . 1 . . . . . . . . 4793 1 251 . 1 1 42 42 LEU CD1 C 13 25.0 0.1 . 2 . . . . . . . . 4793 1 252 . 1 1 42 42 LEU CD2 C 13 22.6 0.1 . 2 . . . . . . . . 4793 1 253 . 1 1 42 42 LEU N N 15 117.5 0.05 . 1 . . . . . . . . 4793 1 254 . 1 1 43 43 GLU H H 1 7.50 0.02 . 1 . . . . . . . . 4793 1 255 . 1 1 43 43 GLU HA H 1 4.16 0.02 . 1 . . . . . . . . 4793 1 256 . 1 1 43 43 GLU HB2 H 1 2.20 0.02 . 2 . . . . . . . . 4793 1 257 . 1 1 43 43 GLU HB3 H 1 2.34 0.02 . 2 . . . . . . . . 4793 1 258 . 1 1 43 43 GLU HG2 H 1 2.32 0.02 . 2 . . . . . . . . 4793 1 259 . 1 1 43 43 GLU HG3 H 1 2.54 0.02 . 2 . . . . . . . . 4793 1 260 . 1 1 43 43 GLU C C 13 179.4 0.1 . 1 . . . . . . . . 4793 1 261 . 1 1 43 43 GLU CA C 13 59.8 0.1 . 1 . . . . . . . . 4793 1 262 . 1 1 43 43 GLU CB C 13 29.4 0.1 . 1 . . . . . . . . 4793 1 263 . 1 1 43 43 GLU CG C 13 36.5 0.1 . 1 . . . . . . . . 4793 1 264 . 1 1 43 43 GLU N N 15 119.9 0.05 . 1 . . . . . . . . 4793 1 265 . 1 1 44 44 ARG H H 1 8.44 0.02 . 1 . . . . . . . . 4793 1 266 . 1 1 44 44 ARG HA H 1 4.15 0.02 . 1 . . . . . . . . 4793 1 267 . 1 1 44 44 ARG HB2 H 1 2.21 0.02 . 2 . . . . . . . . 4793 1 268 . 1 1 44 44 ARG HB3 H 1 2.31 0.02 . 2 . . . . . . . . 4793 1 269 . 1 1 44 44 ARG HG2 H 1 2.00 0.02 . 2 . . . . . . . . 4793 1 270 . 1 1 44 44 ARG C C 13 179.5 0.1 . 1 . . . . . . . . 4793 1 271 . 1 1 44 44 ARG CA C 13 57.0 0.1 . 1 . . . . . . . . 4793 1 272 . 1 1 44 44 ARG CB C 13 29.1 0.1 . 1 . . . . . . . . 4793 1 273 . 1 1 44 44 ARG N N 15 119.1 0.05 . 1 . . . . . . . . 4793 1 274 . 1 1 45 45 LEU H H 1 8.35 0.02 . 1 . . . . . . . . 4793 1 275 . 1 1 45 45 LEU HA H 1 3.60 0.02 . 1 . . . . . . . . 4793 1 276 . 1 1 45 45 LEU HB2 H 1 1.00 0.02 . 2 . . . . . . . . 4793 1 277 . 1 1 45 45 LEU HB3 H 1 1.18 0.02 . 2 . . . . . . . . 4793 1 278 . 1 1 45 45 LEU HG H 1 0.67 0.02 . 1 . . . . . . . . 4793 1 279 . 1 1 45 45 LEU HD11 H 1 -0.25 0.02 . 2 . . . . . . . . 4793 1 280 . 1 1 45 45 LEU HD12 H 1 -0.25 0.02 . 2 . . . . . . . . 4793 1 281 . 1 1 45 45 LEU HD13 H 1 -0.25 0.02 . 2 . . . . . . . . 4793 1 282 . 1 1 45 45 LEU HD21 H 1 -0.20 0.02 . 2 . . . . . . . . 4793 1 283 . 1 1 45 45 LEU HD22 H 1 -0.20 0.02 . 2 . . . . . . . . 4793 1 284 . 1 1 45 45 LEU HD23 H 1 -0.20 0.02 . 2 . . . . . . . . 4793 1 285 . 1 1 45 45 LEU C C 13 181.5 0.1 . 1 . . . . . . . . 4793 1 286 . 1 1 45 45 LEU CA C 13 57.1 0.1 . 1 . . . . . . . . 4793 1 287 . 1 1 45 45 LEU CB C 13 41.1 0.1 . 1 . . . . . . . . 4793 1 288 . 1 1 45 45 LEU CG C 13 25.7 0.1 . 1 . . . . . . . . 4793 1 289 . 1 1 45 45 LEU CD1 C 13 23.3 0.1 . 2 . . . . . . . . 4793 1 290 . 1 1 45 45 LEU CD2 C 13 25.6 0.1 . 2 . . . . . . . . 4793 1 291 . 1 1 45 45 LEU N N 15 119.2 0.05 . 1 . . . . . . . . 4793 1 292 . 1 1 46 46 GLU H H 1 7.92 0.02 . 1 . . . . . . . . 4793 1 293 . 1 1 46 46 GLU HA H 1 4.30 0.02 . 1 . . . . . . . . 4793 1 294 . 1 1 46 46 GLU HB2 H 1 2.33 0.02 . 2 . . . . . . . . 4793 1 295 . 1 1 46 46 GLU HG2 H 1 2.38 0.02 . 2 . . . . . . . . 4793 1 296 . 1 1 46 46 GLU HG3 H 1 2.46 0.02 . 2 . . . . . . . . 4793 1 297 . 1 1 46 46 GLU C C 13 179.7 0.1 . 1 . . . . . . . . 4793 1 298 . 1 1 46 46 GLU CA C 13 60.0 0.1 . 1 . . . . . . . . 4793 1 299 . 1 1 46 46 GLU CB C 13 29.3 0.1 . 1 . . . . . . . . 4793 1 300 . 1 1 46 46 GLU CG C 13 36.2 0.1 . 1 . . . . . . . . 4793 1 301 . 1 1 46 46 GLU N N 15 122.6 0.05 . 1 . . . . . . . . 4793 1 302 . 1 1 47 47 GLN H H 1 8.22 0.02 . 1 . . . . . . . . 4793 1 303 . 1 1 47 47 GLN HA H 1 4.13 0.02 . 1 . . . . . . . . 4793 1 304 . 1 1 47 47 GLN HB2 H 1 2.07 0.02 . 2 . . . . . . . . 4793 1 305 . 1 1 47 47 GLN HB3 H 1 2.22 0.02 . 2 . . . . . . . . 4793 1 306 . 1 1 47 47 GLN HG2 H 1 2.51 0.02 . 2 . . . . . . . . 4793 1 307 . 1 1 47 47 GLN HG3 H 1 2.68 0.02 . 2 . . . . . . . . 4793 1 308 . 1 1 47 47 GLN HE21 H 1 6.69 0.02 . 2 . . . . . . . . 4793 1 309 . 1 1 47 47 GLN HE22 H 1 7.50 0.02 . 2 . . . . . . . . 4793 1 310 . 1 1 47 47 GLN C C 13 178.2 0.1 . 1 . . . . . . . . 4793 1 311 . 1 1 47 47 GLN CA C 13 58.0 0.1 . 1 . . . . . . . . 4793 1 312 . 1 1 47 47 GLN CB C 13 28.6 0.1 . 1 . . . . . . . . 4793 1 313 . 1 1 47 47 GLN CG C 13 33.9 0.1 . 1 . . . . . . . . 4793 1 314 . 1 1 47 47 GLN N N 15 118.5 0.05 . 1 . . . . . . . . 4793 1 315 . 1 1 47 47 GLN NE2 N 15 109.8 0.05 . 1 . . . . . . . . 4793 1 316 . 1 1 48 48 SER H H 1 7.96 0.02 . 1 . . . . . . . . 4793 1 317 . 1 1 48 48 SER HA H 1 4.01 0.02 . 1 . . . . . . . . 4793 1 318 . 1 1 48 48 SER HB2 H 1 3.85 0.02 . 2 . . . . . . . . 4793 1 319 . 1 1 48 48 SER HB3 H 1 3.97 0.02 . 2 . . . . . . . . 4793 1 320 . 1 1 48 48 SER C C 13 175.4 0.1 . 1 . . . . . . . . 4793 1 321 . 1 1 48 48 SER CA C 13 60.8 0.1 . 1 . . . . . . . . 4793 1 322 . 1 1 48 48 SER CB C 13 64.7 0.1 . 1 . . . . . . . . 4793 1 323 . 1 1 48 48 SER N N 15 114.1 0.05 . 1 . . . . . . . . 4793 1 324 . 1 1 49 49 GLY H H 1 7.58 0.02 . 1 . . . . . . . . 4793 1 325 . 1 1 49 49 GLY HA2 H 1 3.86 0.02 . 2 . . . . . . . . 4793 1 326 . 1 1 49 49 GLY HA3 H 1 4.22 0.02 . 2 . . . . . . . . 4793 1 327 . 1 1 49 49 GLY C C 13 173.8 0.1 . 1 . . . . . . . . 4793 1 328 . 1 1 49 49 GLY CA C 13 45.8 0.1 . 1 . . . . . . . . 4793 1 329 . 1 1 49 49 GLY N N 15 109.7 0.05 . 1 . . . . . . . . 4793 1 330 . 1 1 50 50 LEU H H 1 7.54 0.02 . 1 . . . . . . . . 4793 1 331 . 1 1 50 50 LEU HA H 1 4.17 0.02 . 1 . . . . . . . . 4793 1 332 . 1 1 50 50 LEU HB2 H 1 1.36 0.02 . 2 . . . . . . . . 4793 1 333 . 1 1 50 50 LEU HB3 H 1 1.42 0.02 . 2 . . . . . . . . 4793 1 334 . 1 1 50 50 LEU HG H 1 1.54 0.02 . 1 . . . . . . . . 4793 1 335 . 1 1 50 50 LEU HD11 H 1 0.79 0.02 . 2 . . . . . . . . 4793 1 336 . 1 1 50 50 LEU HD12 H 1 0.79 0.02 . 2 . . . . . . . . 4793 1 337 . 1 1 50 50 LEU HD13 H 1 0.79 0.02 . 2 . . . . . . . . 4793 1 338 . 1 1 50 50 LEU HD21 H 1 0.90 0.02 . 2 . . . . . . . . 4793 1 339 . 1 1 50 50 LEU HD22 H 1 0.90 0.02 . 2 . . . . . . . . 4793 1 340 . 1 1 50 50 LEU HD23 H 1 0.90 0.02 . 2 . . . . . . . . 4793 1 341 . 1 1 50 50 LEU C C 13 176.2 0.1 . 1 . . . . . . . . 4793 1 342 . 1 1 50 50 LEU CA C 13 55.4 0.1 . 1 . . . . . . . . 4793 1 343 . 1 1 50 50 LEU CB C 13 43.6 0.1 . 1 . . . . . . . . 4793 1 344 . 1 1 50 50 LEU CG C 13 25.8 0.1 . 1 . . . . . . . . 4793 1 345 . 1 1 50 50 LEU CD1 C 13 25.8 0.1 . 2 . . . . . . . . 4793 1 346 . 1 1 50 50 LEU CD2 C 13 25.2 0.1 . 2 . . . . . . . . 4793 1 347 . 1 1 50 50 LEU N N 15 121.4 0.05 . 1 . . . . . . . . 4793 1 348 . 1 1 51 51 GLU H H 1 8.75 0.02 . 1 . . . . . . . . 4793 1 349 . 1 1 51 51 GLU HA H 1 4.72 0.02 . 1 . . . . . . . . 4793 1 350 . 1 1 51 51 GLU HB2 H 1 2.07 0.02 . 2 . . . . . . . . 4793 1 351 . 1 1 51 51 GLU HG2 H 1 2.26 0.02 . 2 . . . . . . . . 4793 1 352 . 1 1 51 51 GLU HG3 H 1 2.34 0.02 . 2 . . . . . . . . 4793 1 353 . 1 1 51 51 GLU CA C 13 55.9 0.1 . 1 . . . . . . . . 4793 1 354 . 1 1 51 51 GLU CB C 13 29.6 0.1 . 1 . . . . . . . . 4793 1 355 . 1 1 51 51 GLU CG C 13 36.1 0.1 . 1 . . . . . . . . 4793 1 356 . 1 1 51 51 GLU N N 15 126.5 0.05 . 1 . . . . . . . . 4793 1 357 . 1 1 52 52 TRP H H 1 8.29 0.02 . 1 . . . . . . . . 4793 1 358 . 1 1 52 52 TRP HA H 1 5.85 0.02 . 1 . . . . . . . . 4793 1 359 . 1 1 52 52 TRP HB2 H 1 2.75 0.02 . 2 . . . . . . . . 4793 1 360 . 1 1 52 52 TRP HB3 H 1 3.32 0.02 . 2 . . . . . . . . 4793 1 361 . 1 1 52 52 TRP HD1 H 1 7.21 0.02 . 1 . . . . . . . . 4793 1 362 . 1 1 52 52 TRP HE1 H 1 10.02 0.02 . 1 . . . . . . . . 4793 1 363 . 1 1 52 52 TRP HE3 H 1 7.20 0.02 . 1 . . . . . . . . 4793 1 364 . 1 1 52 52 TRP HZ2 H 1 7.42 0.02 . 1 . . . . . . . . 4793 1 365 . 1 1 52 52 TRP HZ3 H 1 6.80 0.02 . 1 . . . . . . . . 4793 1 366 . 1 1 52 52 TRP HH2 H 1 7.11 0.02 . 1 . . . . . . . . 4793 1 367 . 1 1 52 52 TRP C C 13 173.5 0.1 . 1 . . . . . . . . 4793 1 368 . 1 1 52 52 TRP CA C 13 54.9 0.1 . 1 . . . . . . . . 4793 1 369 . 1 1 52 52 TRP CB C 13 32.4 0.1 . 1 . . . . . . . . 4793 1 370 . 1 1 52 52 TRP CD1 C 13 126.9 0.1 . 1 . . . . . . . . 4793 1 371 . 1 1 52 52 TRP CZ2 C 13 114.9 0.1 . 1 . . . . . . . . 4793 1 372 . 1 1 52 52 TRP CH2 C 13 124.3 0.1 . 1 . . . . . . . . 4793 1 373 . 1 1 52 52 TRP N N 15 123.3 0.05 . 1 . . . . . . . . 4793 1 374 . 1 1 52 52 TRP NE1 N 15 130.4 0.05 . 1 . . . . . . . . 4793 1 375 . 1 1 53 53 ARG H H 1 9.02 0.02 . 1 . . . . . . . . 4793 1 376 . 1 1 53 53 ARG HA H 1 4.30 0.02 . 1 . . . . . . . . 4793 1 377 . 1 1 53 53 ARG HB2 H 1 1.80 0.02 . 2 . . . . . . . . 4793 1 378 . 1 1 53 53 ARG HB3 H 1 2.05 0.02 . 2 . . . . . . . . 4793 1 379 . 1 1 53 53 ARG HG2 H 1 1.57 0.02 . 2 . . . . . . . . 4793 1 380 . 1 1 53 53 ARG HG3 H 1 1.68 0.02 . 2 . . . . . . . . 4793 1 381 . 1 1 53 53 ARG CA C 13 52.5 0.1 . 1 . . . . . . . . 4793 1 382 . 1 1 53 53 ARG CB C 13 32.6 0.1 . 1 . . . . . . . . 4793 1 383 . 1 1 53 53 ARG N N 15 118.7 0.05 . 1 . . . . . . . . 4793 1 384 . 1 1 54 54 PRO HA H 1 5.46 0.02 . 1 . . . . . . . . 4793 1 385 . 1 1 54 54 PRO HB2 H 1 2.14 0.02 . 2 . . . . . . . . 4793 1 386 . 1 1 54 54 PRO HB3 H 1 2.64 0.02 . 2 . . . . . . . . 4793 1 387 . 1 1 54 54 PRO HD2 H 1 3.15 0.02 . 2 . . . . . . . . 4793 1 388 . 1 1 54 54 PRO HD3 H 1 3.51 0.02 . 2 . . . . . . . . 4793 1 389 . 1 1 54 54 PRO C C 13 176.4 0.1 . 1 . . . . . . . . 4793 1 390 . 1 1 54 54 PRO CA C 13 62.9 0.1 . 1 . . . . . . . . 4793 1 391 . 1 1 54 54 PRO CB C 13 32.8 0.1 . 1 . . . . . . . . 4793 1 392 . 1 1 55 55 ALA H H 1 8.12 0.02 . 1 . . . . . . . . 4793 1 393 . 1 1 55 55 ALA HA H 1 4.88 0.02 . 1 . . . . . . . . 4793 1 394 . 1 1 55 55 ALA HB1 H 1 1.31 0.02 . 1 . . . . . . . . 4793 1 395 . 1 1 55 55 ALA HB2 H 1 1.31 0.02 . 1 . . . . . . . . 4793 1 396 . 1 1 55 55 ALA HB3 H 1 1.31 0.02 . 1 . . . . . . . . 4793 1 397 . 1 1 55 55 ALA C C 13 176.6 0.1 . 1 . . . . . . . . 4793 1 398 . 1 1 55 55 ALA CA C 13 50.6 0.1 . 1 . . . . . . . . 4793 1 399 . 1 1 55 55 ALA CB C 13 24.2 0.1 . 1 . . . . . . . . 4793 1 400 . 1 1 55 55 ALA N N 15 123.8 0.05 . 1 . . . . . . . . 4793 1 401 . 1 1 56 56 THR H H 1 8.29 0.02 . 1 . . . . . . . . 4793 1 402 . 1 1 56 56 THR HA H 1 4.74 0.02 . 1 . . . . . . . . 4793 1 403 . 1 1 56 56 THR HB H 1 4.69 0.02 . 1 . . . . . . . . 4793 1 404 . 1 1 56 56 THR HG21 H 1 1.42 0.02 . 1 . . . . . . . . 4793 1 405 . 1 1 56 56 THR HG22 H 1 1.42 0.02 . 1 . . . . . . . . 4793 1 406 . 1 1 56 56 THR HG23 H 1 1.42 0.02 . 1 . . . . . . . . 4793 1 407 . 1 1 56 56 THR C C 13 173.3 0.1 . 1 . . . . . . . . 4793 1 408 . 1 1 56 56 THR CA C 13 60.5 0.1 . 1 . . . . . . . . 4793 1 409 . 1 1 56 56 THR CB C 13 67.7 0.1 . 1 . . . . . . . . 4793 1 410 . 1 1 56 56 THR CG2 C 13 21.9 0.1 . 1 . . . . . . . . 4793 1 411 . 1 1 56 56 THR N N 15 110.7 0.05 . 1 . . . . . . . . 4793 1 412 . 1 1 57 57 PRO HA H 1 3.73 0.02 . 1 . . . . . . . . 4793 1 413 . 1 1 57 57 PRO HD2 H 1 3.38 0.02 . 2 . . . . . . . . 4793 1 414 . 1 1 57 57 PRO HD3 H 1 3.62 0.02 . 2 . . . . . . . . 4793 1 415 . 1 1 57 57 PRO C C 13 177.2 0.1 . 1 . . . . . . . . 4793 1 416 . 1 1 57 57 PRO CA C 13 66.4 0.1 . 1 . . . . . . . . 4793 1 417 . 1 1 57 57 PRO CB C 13 31.5 0.1 . 1 . . . . . . . . 4793 1 418 . 1 1 57 57 PRO CD C 13 50.0 0.1 . 1 . . . . . . . . 4793 1 419 . 1 1 58 58 GLU H H 1 8.44 0.02 . 1 . . . . . . . . 4793 1 420 . 1 1 58 58 GLU HA H 1 3.93 0.02 . 1 . . . . . . . . 4793 1 421 . 1 1 58 58 GLU HB2 H 1 1.92 0.02 . 2 . . . . . . . . 4793 1 422 . 1 1 58 58 GLU HG2 H 1 2.17 0.02 . 2 . . . . . . . . 4793 1 423 . 1 1 58 58 GLU HG3 H 1 2.31 0.02 . 2 . . . . . . . . 4793 1 424 . 1 1 58 58 GLU C C 13 177.6 0.1 . 1 . . . . . . . . 4793 1 425 . 1 1 58 58 GLU CA C 13 59.3 0.1 . 1 . . . . . . . . 4793 1 426 . 1 1 58 58 GLU CB C 13 29.4 0.1 . 1 . . . . . . . . 4793 1 427 . 1 1 58 58 GLU CG C 13 37.0 0.1 . 1 . . . . . . . . 4793 1 428 . 1 1 58 58 GLU N N 15 111.1 0.05 . 1 . . . . . . . . 4793 1 429 . 1 1 59 59 ASP H H 1 7.31 0.02 . 1 . . . . . . . . 4793 1 430 . 1 1 59 59 ASP HA H 1 4.75 0.02 . 1 . . . . . . . . 4793 1 431 . 1 1 59 59 ASP HB2 H 1 2.63 0.02 . 2 . . . . . . . . 4793 1 432 . 1 1 59 59 ASP HB3 H 1 2.73 0.02 . 2 . . . . . . . . 4793 1 433 . 1 1 59 59 ASP C C 13 176.0 0.1 . 1 . . . . . . . . 4793 1 434 . 1 1 59 59 ASP CA C 13 53.8 0.1 . 1 . . . . . . . . 4793 1 435 . 1 1 59 59 ASP CB C 13 42.1 0.1 . 1 . . . . . . . . 4793 1 436 . 1 1 59 59 ASP N N 15 118.0 0.05 . 1 . . . . . . . . 4793 1 437 . 1 1 60 60 ALA H H 1 7.50 0.02 . 1 . . . . . . . . 4793 1 438 . 1 1 60 60 ALA HA H 1 3.67 0.02 . 1 . . . . . . . . 4793 1 439 . 1 1 60 60 ALA HB1 H 1 1.46 0.02 . 1 . . . . . . . . 4793 1 440 . 1 1 60 60 ALA HB2 H 1 1.46 0.02 . 1 . . . . . . . . 4793 1 441 . 1 1 60 60 ALA HB3 H 1 1.46 0.02 . 1 . . . . . . . . 4793 1 442 . 1 1 60 60 ALA C C 13 177.0 0.1 . 1 . . . . . . . . 4793 1 443 . 1 1 60 60 ALA CA C 13 52.6 0.1 . 1 . . . . . . . . 4793 1 444 . 1 1 60 60 ALA CB C 13 20.3 0.1 . 1 . . . . . . . . 4793 1 445 . 1 1 60 60 ALA N N 15 121.4 0.05 . 1 . . . . . . . . 4793 1 446 . 1 1 61 61 ASP H H 1 9.37 0.02 . 1 . . . . . . . . 4793 1 447 . 1 1 61 61 ASP HA H 1 3.77 0.02 . 1 . . . . . . . . 4793 1 448 . 1 1 61 61 ASP HB2 H 1 2.78 0.02 . 2 . . . . . . . . 4793 1 449 . 1 1 61 61 ASP HB3 H 1 2.82 0.02 . 2 . . . . . . . . 4793 1 450 . 1 1 61 61 ASP C C 13 178.4 0.1 . 1 . . . . . . . . 4793 1 451 . 1 1 61 61 ASP CA C 13 56.9 0.1 . 1 . . . . . . . . 4793 1 452 . 1 1 61 61 ASP CB C 13 42.9 0.1 . 1 . . . . . . . . 4793 1 453 . 1 1 61 61 ASP N N 15 118.7 0.05 . 1 . . . . . . . . 4793 1 454 . 1 1 62 62 ALA H H 1 7.46 0.02 . 1 . . . . . . . . 4793 1 455 . 1 1 62 62 ALA HA H 1 4.59 0.02 . 1 . . . . . . . . 4793 1 456 . 1 1 62 62 ALA HB1 H 1 1.13 0.02 . 1 . . . . . . . . 4793 1 457 . 1 1 62 62 ALA HB2 H 1 1.13 0.02 . 1 . . . . . . . . 4793 1 458 . 1 1 62 62 ALA HB3 H 1 1.13 0.02 . 1 . . . . . . . . 4793 1 459 . 1 1 62 62 ALA C C 13 174.0 0.1 . 1 . . . . . . . . 4793 1 460 . 1 1 62 62 ALA CA C 13 51.2 0.1 . 1 . . . . . . . . 4793 1 461 . 1 1 62 62 ALA CB C 13 21.6 0.1 . 1 . . . . . . . . 4793 1 462 . 1 1 62 62 ALA N N 15 114.0 0.05 . 1 . . . . . . . . 4793 1 463 . 1 1 63 63 VAL H H 1 8.38 0.02 . 1 . . . . . . . . 4793 1 464 . 1 1 63 63 VAL HA H 1 4.74 0.02 . 1 . . . . . . . . 4793 1 465 . 1 1 63 63 VAL HB H 1 1.93 0.02 . 1 . . . . . . . . 4793 1 466 . 1 1 63 63 VAL HG11 H 1 0.91 0.02 . 2 . . . . . . . . 4793 1 467 . 1 1 63 63 VAL HG12 H 1 0.91 0.02 . 2 . . . . . . . . 4793 1 468 . 1 1 63 63 VAL HG13 H 1 0.91 0.02 . 2 . . . . . . . . 4793 1 469 . 1 1 63 63 VAL C C 13 173.1 0.1 . 1 . . . . . . . . 4793 1 470 . 1 1 63 63 VAL CA C 13 61.5 0.1 . 1 . . . . . . . . 4793 1 471 . 1 1 63 63 VAL CB C 13 34.0 0.1 . 1 . . . . . . . . 4793 1 472 . 1 1 63 63 VAL CG1 C 13 20.6 0.1 . 2 . . . . . . . . 4793 1 473 . 1 1 63 63 VAL N N 15 121.2 0.05 . 1 . . . . . . . . 4793 1 474 . 1 1 64 64 ILE H H 1 9.37 0.02 . 1 . . . . . . . . 4793 1 475 . 1 1 64 64 ILE HA H 1 5.01 0.02 . 1 . . . . . . . . 4793 1 476 . 1 1 64 64 ILE HB H 1 1.85 0.02 . 1 . . . . . . . . 4793 1 477 . 1 1 64 64 ILE HG12 H 1 1.11 0.02 . 2 . . . . . . . . 4793 1 478 . 1 1 64 64 ILE HG13 H 1 1.24 0.02 . 2 . . . . . . . . 4793 1 479 . 1 1 64 64 ILE HG21 H 1 0.16 0.02 . 1 . . . . . . . . 4793 1 480 . 1 1 64 64 ILE HG22 H 1 0.16 0.02 . 1 . . . . . . . . 4793 1 481 . 1 1 64 64 ILE HG23 H 1 0.16 0.02 . 1 . . . . . . . . 4793 1 482 . 1 1 64 64 ILE HD11 H 1 0.69 0.02 . 1 . . . . . . . . 4793 1 483 . 1 1 64 64 ILE HD12 H 1 0.69 0.02 . 1 . . . . . . . . 4793 1 484 . 1 1 64 64 ILE HD13 H 1 0.69 0.02 . 1 . . . . . . . . 4793 1 485 . 1 1 64 64 ILE C C 13 174.8 0.1 . 1 . . . . . . . . 4793 1 486 . 1 1 64 64 ILE CA C 13 58.3 0.1 . 1 . . . . . . . . 4793 1 487 . 1 1 64 64 ILE CB C 13 37.3 0.1 . 1 . . . . . . . . 4793 1 488 . 1 1 64 64 ILE CG1 C 13 27.2 0.1 . 1 . . . . . . . . 4793 1 489 . 1 1 64 64 ILE CG2 C 13 17.4 0.1 . 1 . . . . . . . . 4793 1 490 . 1 1 64 64 ILE CD1 C 13 12.9 0.1 . 1 . . . . . . . . 4793 1 491 . 1 1 64 64 ILE N N 15 127.9 0.05 . 1 . . . . . . . . 4793 1 492 . 1 1 65 65 VAL H H 1 8.93 0.02 . 1 . . . . . . . . 4793 1 493 . 1 1 65 65 VAL HA H 1 4.20 0.02 . 1 . . . . . . . . 4793 1 494 . 1 1 65 65 VAL HB H 1 2.21 0.02 . 1 . . . . . . . . 4793 1 495 . 1 1 65 65 VAL HG11 H 1 0.76 0.02 . 2 . . . . . . . . 4793 1 496 . 1 1 65 65 VAL HG12 H 1 0.76 0.02 . 2 . . . . . . . . 4793 1 497 . 1 1 65 65 VAL HG13 H 1 0.76 0.02 . 2 . . . . . . . . 4793 1 498 . 1 1 65 65 VAL HG21 H 1 0.81 0.02 . 2 . . . . . . . . 4793 1 499 . 1 1 65 65 VAL HG22 H 1 0.81 0.02 . 2 . . . . . . . . 4793 1 500 . 1 1 65 65 VAL HG23 H 1 0.81 0.02 . 2 . . . . . . . . 4793 1 501 . 1 1 65 65 VAL C C 13 174.8 0.1 . 1 . . . . . . . . 4793 1 502 . 1 1 65 65 VAL CA C 13 60.0 0.1 . 1 . . . . . . . . 4793 1 503 . 1 1 65 65 VAL CB C 13 33.1 0.1 . 1 . . . . . . . . 4793 1 504 . 1 1 65 65 VAL CG1 C 13 21.5 0.1 . 2 . . . . . . . . 4793 1 505 . 1 1 65 65 VAL CG2 C 13 23.4 0.1 . 2 . . . . . . . . 4793 1 506 . 1 1 65 65 VAL N N 15 125.8 0.05 . 1 . . . . . . . . 4793 1 507 . 1 1 66 66 LEU H H 1 7.61 0.02 . 1 . . . . . . . . 4793 1 508 . 1 1 66 66 LEU HA H 1 4.45 0.02 . 1 . . . . . . . . 4793 1 509 . 1 1 66 66 LEU HB2 H 1 1.55 0.02 . 2 . . . . . . . . 4793 1 510 . 1 1 66 66 LEU HB3 H 1 1.75 0.02 . 2 . . . . . . . . 4793 1 511 . 1 1 66 66 LEU HG H 1 1.00 0.02 . 1 . . . . . . . . 4793 1 512 . 1 1 66 66 LEU HD11 H 1 0.18 0.02 . 2 . . . . . . . . 4793 1 513 . 1 1 66 66 LEU HD12 H 1 0.18 0.02 . 2 . . . . . . . . 4793 1 514 . 1 1 66 66 LEU HD13 H 1 0.18 0.02 . 2 . . . . . . . . 4793 1 515 . 1 1 66 66 LEU HD21 H 1 1.36 0.02 . 2 . . . . . . . . 4793 1 516 . 1 1 66 66 LEU HD22 H 1 1.36 0.02 . 2 . . . . . . . . 4793 1 517 . 1 1 66 66 LEU HD23 H 1 1.36 0.02 . 2 . . . . . . . . 4793 1 518 . 1 1 66 66 LEU C C 13 176.5 0.1 . 1 . . . . . . . . 4793 1 519 . 1 1 66 66 LEU CA C 13 53.1 0.1 . 1 . . . . . . . . 4793 1 520 . 1 1 66 66 LEU CB C 13 39.2 0.1 . 1 . . . . . . . . 4793 1 521 . 1 1 66 66 LEU CG C 13 26.8 0.1 . 1 . . . . . . . . 4793 1 522 . 1 1 66 66 LEU CD1 C 13 22.3 0.1 . 2 . . . . . . . . 4793 1 523 . 1 1 66 66 LEU CD2 C 13 26.4 0.1 . 2 . . . . . . . . 4793 1 524 . 1 1 66 66 LEU N N 15 126.5 0.05 . 1 . . . . . . . . 4793 1 525 . 1 1 67 67 ALA H H 1 8.93 0.02 . 1 . . . . . . . . 4793 1 526 . 1 1 67 67 ALA HA H 1 3.82 0.02 . 1 . . . . . . . . 4793 1 527 . 1 1 67 67 ALA HB1 H 1 1.35 0.02 . 1 . . . . . . . . 4793 1 528 . 1 1 67 67 ALA HB2 H 1 1.35 0.02 . 1 . . . . . . . . 4793 1 529 . 1 1 67 67 ALA HB3 H 1 1.35 0.02 . 1 . . . . . . . . 4793 1 530 . 1 1 67 67 ALA C C 13 180.0 0.1 . 1 . . . . . . . . 4793 1 531 . 1 1 67 67 ALA CA C 13 55.0 0.1 . 1 . . . . . . . . 4793 1 532 . 1 1 67 67 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 4793 1 533 . 1 1 67 67 ALA N N 15 127.6 0.05 . 1 . . . . . . . . 4793 1 534 . 1 1 68 68 GLY H H 1 10.16 0.02 . 1 . . . . . . . . 4793 1 535 . 1 1 68 68 GLY HA2 H 1 4.16 0.02 . 2 . . . . . . . . 4793 1 536 . 1 1 68 68 GLY HA3 H 1 4.35 0.02 . 2 . . . . . . . . 4793 1 537 . 1 1 68 68 GLY CA C 13 45.9 0.1 . 1 . . . . . . . . 4793 1 538 . 1 1 68 68 GLY N N 15 107.7 0.05 . 1 . . . . . . . . 4793 1 539 . 1 1 69 69 LEU H H 1 8.19 0.02 . 1 . . . . . . . . 4793 1 540 . 1 1 69 69 LEU HA H 1 4.46 0.02 . 1 . . . . . . . . 4793 1 541 . 1 1 69 69 LEU HB2 H 1 1.77 0.02 . 2 . . . . . . . . 4793 1 542 . 1 1 69 69 LEU HB3 H 1 2.03 0.02 . 2 . . . . . . . . 4793 1 543 . 1 1 69 69 LEU HG H 1 1.56 0.02 . 1 . . . . . . . . 4793 1 544 . 1 1 69 69 LEU HD11 H 1 0.86 0.02 . 1 . . . . . . . . 4793 1 545 . 1 1 69 69 LEU HD12 H 1 0.86 0.02 . 1 . . . . . . . . 4793 1 546 . 1 1 69 69 LEU HD13 H 1 0.86 0.02 . 1 . . . . . . . . 4793 1 547 . 1 1 69 69 LEU HD21 H 1 0.86 0.02 . 1 . . . . . . . . 4793 1 548 . 1 1 69 69 LEU HD22 H 1 0.86 0.02 . 1 . . . . . . . . 4793 1 549 . 1 1 69 69 LEU HD23 H 1 0.86 0.02 . 1 . . . . . . . . 4793 1 550 . 1 1 69 69 LEU C C 13 176.5 0.1 . 1 . . . . . . . . 4793 1 551 . 1 1 69 69 LEU CA C 13 55.0 0.1 . 1 . . . . . . . . 4793 1 552 . 1 1 69 69 LEU CB C 13 42.5 0.1 . 1 . . . . . . . . 4793 1 553 . 1 1 69 69 LEU CD1 C 13 25.2 0.1 . 2 . . . . . . . . 4793 1 554 . 1 1 69 69 LEU CD2 C 13 26.1 0.1 . 2 . . . . . . . . 4793 1 555 . 1 1 69 69 LEU N N 15 119.6 0.05 . 1 . . . . . . . . 4793 1 556 . 1 1 70 70 TRP H H 1 7.96 0.02 . 1 . . . . . . . . 4793 1 557 . 1 1 70 70 TRP HA H 1 4.20 0.02 . 1 . . . . . . . . 4793 1 558 . 1 1 70 70 TRP HB2 H 1 3.39 0.02 . 1 . . . . . . . . 4793 1 559 . 1 1 70 70 TRP HB3 H 1 3.39 0.02 . 1 . . . . . . . . 4793 1 560 . 1 1 70 70 TRP HD1 H 1 7.27 0.02 . 1 . . . . . . . . 4793 1 561 . 1 1 70 70 TRP HE1 H 1 10.28 0.02 . 1 . . . . . . . . 4793 1 562 . 1 1 70 70 TRP HE3 H 1 7.38 0.02 . 1 . . . . . . . . 4793 1 563 . 1 1 70 70 TRP HZ2 H 1 7.47 0.02 . 1 . . . . . . . . 4793 1 564 . 1 1 70 70 TRP HZ3 H 1 6.86 0.02 . 1 . . . . . . . . 4793 1 565 . 1 1 70 70 TRP HH2 H 1 7.03 0.02 . 1 . . . . . . . . 4793 1 566 . 1 1 70 70 TRP C C 13 176.0 0.1 . 1 . . . . . . . . 4793 1 567 . 1 1 70 70 TRP CA C 13 60.5 0.1 . 1 . . . . . . . . 4793 1 568 . 1 1 70 70 TRP CB C 13 31.0 0.1 . 1 . . . . . . . . 4793 1 569 . 1 1 70 70 TRP CD1 C 13 128.2 0.1 . 1 . . . . . . . . 4793 1 570 . 1 1 70 70 TRP CE3 C 13 119.3 0.1 . 1 . . . . . . . . 4793 1 571 . 1 1 70 70 TRP CZ2 C 13 115.0 0.1 . 1 . . . . . . . . 4793 1 572 . 1 1 70 70 TRP CZ3 C 13 121.1 0.1 . 1 . . . . . . . . 4793 1 573 . 1 1 70 70 TRP CH2 C 13 123.8 0.1 . 1 . . . . . . . . 4793 1 574 . 1 1 70 70 TRP N N 15 122.7 0.05 . 1 . . . . . . . . 4793 1 575 . 1 1 70 70 TRP NE1 N 15 129.5 0.05 . 1 . . . . . . . . 4793 1 576 . 1 1 71 71 GLY H H 1 8.43 0.02 . 1 . . . . . . . . 4793 1 577 . 1 1 71 71 GLY HA2 H 1 3.96 0.02 . 1 . . . . . . . . 4793 1 578 . 1 1 71 71 GLY HA3 H 1 3.96 0.02 . 1 . . . . . . . . 4793 1 579 . 1 1 71 71 GLY CA C 13 46.4 0.1 . 1 . . . . . . . . 4793 1 580 . 1 1 71 71 GLY N N 15 101.3 0.05 . 1 . . . . . . . . 4793 1 581 . 1 1 72 72 THR H H 1 7.48 0.02 . 1 . . . . . . . . 4793 1 582 . 1 1 72 72 THR HA H 1 4.68 0.02 . 2 . . . . . . . . 4793 1 583 . 1 1 72 72 THR HB H 1 4.26 0.02 . 2 . . . . . . . . 4793 1 584 . 1 1 72 72 THR HG21 H 1 1.26 0.02 . 1 . . . . . . . . 4793 1 585 . 1 1 72 72 THR HG22 H 1 1.26 0.02 . 1 . . . . . . . . 4793 1 586 . 1 1 72 72 THR HG23 H 1 1.26 0.02 . 1 . . . . . . . . 4793 1 587 . 1 1 72 72 THR C C 13 176.5 0.1 . 1 . . . . . . . . 4793 1 588 . 1 1 72 72 THR CA C 13 62.0 0.1 . 1 . . . . . . . . 4793 1 589 . 1 1 72 72 THR CB C 13 71.4 0.1 . 1 . . . . . . . . 4793 1 590 . 1 1 72 72 THR CG2 C 13 22.2 0.1 . 1 . . . . . . . . 4793 1 591 . 1 1 72 72 THR N N 15 107.3 0.05 . 1 . . . . . . . . 4793 1 592 . 1 1 73 73 ARG H H 1 8.37 0.02 . 1 . . . . . . . . 4793 1 593 . 1 1 73 73 ARG HA H 1 5.09 0.02 . 1 . . . . . . . . 4793 1 594 . 1 1 73 73 ARG HB2 H 1 1.71 0.02 . 2 . . . . . . . . 4793 1 595 . 1 1 73 73 ARG HB3 H 1 2.36 0.02 . 2 . . . . . . . . 4793 1 596 . 1 1 73 73 ARG HG2 H 1 1.70 0.02 . 2 . . . . . . . . 4793 1 597 . 1 1 73 73 ARG HG3 H 1 1.88 0.02 . 2 . . . . . . . . 4793 1 598 . 1 1 73 73 ARG HD2 H 1 3.28 0.02 . 2 . . . . . . . . 4793 1 599 . 1 1 73 73 ARG HD3 H 1 3.39 0.02 . 2 . . . . . . . . 4793 1 600 . 1 1 73 73 ARG C C 13 175.4 0.1 . 1 . . . . . . . . 4793 1 601 . 1 1 73 73 ARG CA C 13 53.7 0.1 . 1 . . . . . . . . 4793 1 602 . 1 1 73 73 ARG CB C 13 29.9 0.1 . 1 . . . . . . . . 4793 1 603 . 1 1 73 73 ARG CG C 13 26.5 0.1 . 1 . . . . . . . . 4793 1 604 . 1 1 73 73 ARG CD C 13 42.9 0.1 . 1 . . . . . . . . 4793 1 605 . 1 1 73 73 ARG N N 15 122.8 0.05 . 1 . . . . . . . . 4793 1 606 . 1 1 74 74 ARG H H 1 7.54 0.02 . 1 . . . . . . . . 4793 1 607 . 1 1 74 74 ARG HA H 1 3.35 0.02 . 1 . . . . . . . . 4793 1 608 . 1 1 74 74 ARG HB2 H 1 1.24 0.02 . 2 . . . . . . . . 4793 1 609 . 1 1 74 74 ARG HB3 H 1 1.49 0.02 . 2 . . . . . . . . 4793 1 610 . 1 1 74 74 ARG HG2 H 1 -0.02 0.02 . 2 . . . . . . . . 4793 1 611 . 1 1 74 74 ARG HG3 H 1 0.84 0.02 . 2 . . . . . . . . 4793 1 612 . 1 1 74 74 ARG HD2 H 1 2.52 0.02 . 2 . . . . . . . . 4793 1 613 . 1 1 74 74 ARG C C 13 177.3 0.1 . 1 . . . . . . . . 4793 1 614 . 1 1 74 74 ARG CA C 13 60.9 0.1 . 1 . . . . . . . . 4793 1 615 . 1 1 74 74 ARG CB C 13 29.8 0.1 . 1 . . . . . . . . 4793 1 616 . 1 1 74 74 ARG CG C 13 25.8 0.1 . 1 . . . . . . . . 4793 1 617 . 1 1 74 74 ARG CD C 13 42.5 0.1 . 1 . . . . . . . . 4793 1 618 . 1 1 74 74 ARG N N 15 122.0 0.05 . 1 . . . . . . . . 4793 1 619 . 1 1 75 75 ASP H H 1 8.40 0.02 . 1 . . . . . . . . 4793 1 620 . 1 1 75 75 ASP HA H 1 4.24 0.02 . 1 . . . . . . . . 4793 1 621 . 1 1 75 75 ASP HB2 H 1 2.55 0.02 . 2 . . . . . . . . 4793 1 622 . 1 1 75 75 ASP HB3 H 1 2.61 0.02 . 2 . . . . . . . . 4793 1 623 . 1 1 75 75 ASP CA C 13 57.9 0.1 . 1 . . . . . . . . 4793 1 624 . 1 1 75 75 ASP CB C 13 39.9 0.1 . 1 . . . . . . . . 4793 1 625 . 1 1 75 75 ASP N N 15 115.7 0.05 . 1 . . . . . . . . 4793 1 626 . 1 1 76 76 GLU H H 1 8.57 0.02 . 1 . . . . . . . . 4793 1 627 . 1 1 76 76 GLU HA H 1 4.12 0.02 . 1 . . . . . . . . 4793 1 628 . 1 1 76 76 GLU HB2 H 1 2.13 0.02 . 2 . . . . . . . . 4793 1 629 . 1 1 76 76 GLU HB3 H 1 2.32 0.02 . 2 . . . . . . . . 4793 1 630 . 1 1 76 76 GLU HG2 H 1 2.35 0.02 . 2 . . . . . . . . 4793 1 631 . 1 1 76 76 GLU HG3 H 1 2.51 0.02 . 2 . . . . . . . . 4793 1 632 . 1 1 76 76 GLU CA C 13 60.0 0.1 . 1 . . . . . . . . 4793 1 633 . 1 1 76 76 GLU CB C 13 29.1 0.1 . 1 . . . . . . . . 4793 1 634 . 1 1 76 76 GLU CG C 13 36.9 0.1 . 1 . . . . . . . . 4793 1 635 . 1 1 76 76 GLU N N 15 123.0 0.05 . 1 . . . . . . . . 4793 1 636 . 1 1 77 77 ILE H H 1 8.67 0.02 . 1 . . . . . . . . 4793 1 637 . 1 1 77 77 ILE HA H 1 3.74 0.02 . 1 . . . . . . . . 4793 1 638 . 1 1 77 77 ILE HB H 1 2.24 0.02 . 1 . . . . . . . . 4793 1 639 . 1 1 77 77 ILE HG12 H 1 1.15 0.02 . 2 . . . . . . . . 4793 1 640 . 1 1 77 77 ILE HG13 H 1 2.01 0.02 . 2 . . . . . . . . 4793 1 641 . 1 1 77 77 ILE HG21 H 1 1.16 0.02 . 1 . . . . . . . . 4793 1 642 . 1 1 77 77 ILE HG22 H 1 1.16 0.02 . 1 . . . . . . . . 4793 1 643 . 1 1 77 77 ILE HG23 H 1 1.16 0.02 . 1 . . . . . . . . 4793 1 644 . 1 1 77 77 ILE HD11 H 1 0.93 0.02 . 1 . . . . . . . . 4793 1 645 . 1 1 77 77 ILE HD12 H 1 0.93 0.02 . 1 . . . . . . . . 4793 1 646 . 1 1 77 77 ILE HD13 H 1 0.93 0.02 . 1 . . . . . . . . 4793 1 647 . 1 1 77 77 ILE C C 13 177.7 0.1 . 1 . . . . . . . . 4793 1 648 . 1 1 77 77 ILE CA C 13 66.2 0.1 . 1 . . . . . . . . 4793 1 649 . 1 1 77 77 ILE CB C 13 38.1 0.1 . 1 . . . . . . . . 4793 1 650 . 1 1 77 77 ILE CG1 C 13 29.4 0.1 . 1 . . . . . . . . 4793 1 651 . 1 1 77 77 ILE CG2 C 13 19.2 0.1 . 1 . . . . . . . . 4793 1 652 . 1 1 77 77 ILE CD1 C 13 14.2 0.1 . 1 . . . . . . . . 4793 1 653 . 1 1 77 77 ILE N N 15 121.9 0.05 . 1 . . . . . . . . 4793 1 654 . 1 1 78 78 LEU H H 1 8.82 0.02 . 1 . . . . . . . . 4793 1 655 . 1 1 78 78 LEU HA H 1 4.12 0.02 . 1 . . . . . . . . 4793 1 656 . 1 1 78 78 LEU HB2 H 1 1.56 0.02 . 2 . . . . . . . . 4793 1 657 . 1 1 78 78 LEU HB3 H 1 1.95 0.02 . 2 . . . . . . . . 4793 1 658 . 1 1 78 78 LEU HG H 1 2.00 0.02 . 1 . . . . . . . . 4793 1 659 . 1 1 78 78 LEU HD11 H 1 0.92 0.02 . 2 . . . . . . . . 4793 1 660 . 1 1 78 78 LEU HD12 H 1 0.92 0.02 . 2 . . . . . . . . 4793 1 661 . 1 1 78 78 LEU HD13 H 1 0.92 0.02 . 2 . . . . . . . . 4793 1 662 . 1 1 78 78 LEU HD21 H 1 1.07 0.02 . 2 . . . . . . . . 4793 1 663 . 1 1 78 78 LEU HD22 H 1 1.07 0.02 . 2 . . . . . . . . 4793 1 664 . 1 1 78 78 LEU HD23 H 1 1.07 0.02 . 2 . . . . . . . . 4793 1 665 . 1 1 78 78 LEU CA C 13 58.2 0.1 . 1 . . . . . . . . 4793 1 666 . 1 1 78 78 LEU CB C 13 41.0 0.1 . 1 . . . . . . . . 4793 1 667 . 1 1 78 78 LEU CG C 13 27.0 0.1 . 1 . . . . . . . . 4793 1 668 . 1 1 78 78 LEU CD1 C 13 25.8 0.1 . 1 . . . . . . . . 4793 1 669 . 1 1 78 78 LEU CD2 C 13 21.3 0.1 . 1 . . . . . . . . 4793 1 670 . 1 1 78 78 LEU N N 15 119.0 0.05 . 1 . . . . . . . . 4793 1 671 . 1 1 79 79 GLY H H 1 8.19 0.02 . 1 . . . . . . . . 4793 1 672 . 1 1 79 79 GLY HA2 H 1 3.97 0.02 . 1 . . . . . . . . 4793 1 673 . 1 1 79 79 GLY HA3 H 1 3.97 0.02 . 1 . . . . . . . . 4793 1 674 . 1 1 79 79 GLY CA C 13 47.3 0.1 . 1 . . . . . . . . 4793 1 675 . 1 1 79 79 GLY N N 15 107.2 0.05 . 1 . . . . . . . . 4793 1 676 . 1 1 80 80 ALA H H 1 7.69 0.02 . 1 . . . . . . . . 4793 1 677 . 1 1 80 80 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 4793 1 678 . 1 1 80 80 ALA HB1 H 1 1.47 0.02 . 1 . . . . . . . . 4793 1 679 . 1 1 80 80 ALA HB2 H 1 1.47 0.02 . 1 . . . . . . . . 4793 1 680 . 1 1 80 80 ALA HB3 H 1 1.47 0.02 . 1 . . . . . . . . 4793 1 681 . 1 1 80 80 ALA CA C 13 55.3 0.1 . 1 . . . . . . . . 4793 1 682 . 1 1 80 80 ALA CB C 13 18.0 0.1 . 1 . . . . . . . . 4793 1 683 . 1 1 80 80 ALA N N 15 125.7 0.05 . 1 . . . . . . . . 4793 1 684 . 1 1 81 81 VAL H H 1 8.57 0.02 . 1 . . . . . . . . 4793 1 685 . 1 1 81 81 VAL HA H 1 3.52 0.02 . 1 . . . . . . . . 4793 1 686 . 1 1 81 81 VAL HB H 1 2.33 0.02 . 1 . . . . . . . . 4793 1 687 . 1 1 81 81 VAL HG11 H 1 1.02 0.02 . 1 . . . . . . . . 4793 1 688 . 1 1 81 81 VAL HG12 H 1 1.02 0.02 . 1 . . . . . . . . 4793 1 689 . 1 1 81 81 VAL HG13 H 1 1.02 0.02 . 1 . . . . . . . . 4793 1 690 . 1 1 81 81 VAL HG21 H 1 1.03 0.02 . 1 . . . . . . . . 4793 1 691 . 1 1 81 81 VAL HG22 H 1 1.03 0.02 . 1 . . . . . . . . 4793 1 692 . 1 1 81 81 VAL HG23 H 1 1.03 0.02 . 1 . . . . . . . . 4793 1 693 . 1 1 81 81 VAL CA C 13 66.4 0.1 . 1 . . . . . . . . 4793 1 694 . 1 1 81 81 VAL CB C 13 31.9 0.1 . 1 . . . . . . . . 4793 1 695 . 1 1 81 81 VAL CG1 C 13 21.2 0.1 . 1 . . . . . . . . 4793 1 696 . 1 1 81 81 VAL CG2 C 13 23.2 0.1 . 1 . . . . . . . . 4793 1 697 . 1 1 81 81 VAL N N 15 117.8 0.05 . 1 . . . . . . . . 4793 1 698 . 1 1 82 82 ASP H H 1 8.19 0.02 . 1 . . . . . . . . 4793 1 699 . 1 1 82 82 ASP HA H 1 4.45 0.02 . 1 . . . . . . . . 4793 1 700 . 1 1 82 82 ASP HB2 H 1 2.72 0.02 . 2 . . . . . . . . 4793 1 701 . 1 1 82 82 ASP HB3 H 1 2.90 0.02 . 2 . . . . . . . . 4793 1 702 . 1 1 82 82 ASP CA C 13 58.0 0.1 . 1 . . . . . . . . 4793 1 703 . 1 1 82 82 ASP CB C 13 41.5 0.1 . 1 . . . . . . . . 4793 1 704 . 1 1 82 82 ASP N N 15 119.6 0.05 . 1 . . . . . . . . 4793 1 705 . 1 1 83 83 LEU H H 1 7.54 0.02 . 1 . . . . . . . . 4793 1 706 . 1 1 83 83 LEU HA H 1 4.04 0.02 . 1 . . . . . . . . 4793 1 707 . 1 1 83 83 LEU HB2 H 1 1.47 0.02 . 1 . . . . . . . . 4793 1 708 . 1 1 83 83 LEU HB3 H 1 1.84 0.02 . 1 . . . . . . . . 4793 1 709 . 1 1 83 83 LEU HG H 1 1.75 0.02 . 1 . . . . . . . . 4793 1 710 . 1 1 83 83 LEU HD11 H 1 0.82 0.02 . 2 . . . . . . . . 4793 1 711 . 1 1 83 83 LEU HD12 H 1 0.82 0.02 . 2 . . . . . . . . 4793 1 712 . 1 1 83 83 LEU HD13 H 1 0.82 0.02 . 2 . . . . . . . . 4793 1 713 . 1 1 83 83 LEU HD21 H 1 0.86 0.02 . 2 . . . . . . . . 4793 1 714 . 1 1 83 83 LEU HD22 H 1 0.86 0.02 . 2 . . . . . . . . 4793 1 715 . 1 1 83 83 LEU HD23 H 1 0.86 0.02 . 2 . . . . . . . . 4793 1 716 . 1 1 83 83 LEU CA C 13 58.0 0.1 . 1 . . . . . . . . 4793 1 717 . 1 1 83 83 LEU CB C 13 41.9 0.1 . 1 . . . . . . . . 4793 1 718 . 1 1 83 83 LEU CG C 13 27.0 0.1 . 1 . . . . . . . . 4793 1 719 . 1 1 83 83 LEU CD1 C 13 23.7 0.1 . 2 . . . . . . . . 4793 1 720 . 1 1 83 83 LEU CD2 C 13 25.3 0.1 . 2 . . . . . . . . 4793 1 721 . 1 1 83 83 LEU N N 15 118.5 0.05 . 1 . . . . . . . . 4793 1 722 . 1 1 84 84 ALA H H 1 8.42 0.02 . 1 . . . . . . . . 4793 1 723 . 1 1 84 84 ALA HA H 1 3.87 0.02 . 1 . . . . . . . . 4793 1 724 . 1 1 84 84 ALA HB1 H 1 1.52 0.02 . 1 . . . . . . . . 4793 1 725 . 1 1 84 84 ALA HB2 H 1 1.52 0.02 . 1 . . . . . . . . 4793 1 726 . 1 1 84 84 ALA HB3 H 1 1.52 0.02 . 1 . . . . . . . . 4793 1 727 . 1 1 84 84 ALA CA C 13 55.5 0.1 . 1 . . . . . . . . 4793 1 728 . 1 1 84 84 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 4793 1 729 . 1 1 84 84 ALA N N 15 123.4 0.05 . 1 . . . . . . . . 4793 1 730 . 1 1 85 85 ARG H H 1 8.85 0.02 . 1 . . . . . . . . 4793 1 731 . 1 1 85 85 ARG HA H 1 4.23 0.02 . 1 . . . . . . . . 4793 1 732 . 1 1 85 85 ARG HB2 H 1 1.81 0.02 . 2 . . . . . . . . 4793 1 733 . 1 1 85 85 ARG HB3 H 1 2.03 0.02 . 2 . . . . . . . . 4793 1 734 . 1 1 85 85 ARG HG2 H 1 1.43 0.02 . 2 . . . . . . . . 4793 1 735 . 1 1 85 85 ARG HG3 H 1 1.99 0.02 . 2 . . . . . . . . 4793 1 736 . 1 1 85 85 ARG HD2 H 1 3.27 0.02 . 2 . . . . . . . . 4793 1 737 . 1 1 85 85 ARG CA C 13 59.5 0.1 . 1 . . . . . . . . 4793 1 738 . 1 1 85 85 ARG CB C 13 29.9 0.1 . 1 . . . . . . . . 4793 1 739 . 1 1 85 85 ARG CG C 13 27.7 0.1 . 1 . . . . . . . . 4793 1 740 . 1 1 85 85 ARG CD C 13 43.6 0.1 . 1 . . . . . . . . 4793 1 741 . 1 1 85 85 ARG N N 15 117.8 0.05 . 1 . . . . . . . . 4793 1 742 . 1 1 86 86 LYS H H 1 8.10 0.02 . 1 . . . . . . . . 4793 1 743 . 1 1 86 86 LYS HA H 1 4.17 0.02 . 1 . . . . . . . . 4793 1 744 . 1 1 86 86 LYS HB2 H 1 1.99 0.02 . 2 . . . . . . . . 4793 1 745 . 1 1 86 86 LYS HG2 H 1 1.54 0.02 . 2 . . . . . . . . 4793 1 746 . 1 1 86 86 LYS HG3 H 1 1.68 0.02 . 2 . . . . . . . . 4793 1 747 . 1 1 86 86 LYS HD2 H 1 1.69 0.02 . 2 . . . . . . . . 4793 1 748 . 1 1 86 86 LYS CA C 13 59.4 0.1 . 1 . . . . . . . . 4793 1 749 . 1 1 86 86 LYS CB C 13 32.8 0.1 . 1 . . . . . . . . 4793 1 750 . 1 1 86 86 LYS CG C 13 25.9 0.1 . 1 . . . . . . . . 4793 1 751 . 1 1 86 86 LYS CD C 13 29.3 0.1 . 1 . . . . . . . . 4793 1 752 . 1 1 86 86 LYS N N 15 119.9 0.05 . 1 . . . . . . . . 4793 1 753 . 1 1 87 87 SER H H 1 7.53 0.02 . 1 . . . . . . . . 4793 1 754 . 1 1 87 87 SER HA H 1 4.74 0.02 . 1 . . . . . . . . 4793 1 755 . 1 1 87 87 SER HB2 H 1 3.89 0.02 . 2 . . . . . . . . 4793 1 756 . 1 1 87 87 SER HB3 H 1 4.10 0.02 . 2 . . . . . . . . 4793 1 757 . 1 1 87 87 SER CA C 13 58.1 0.1 . 1 . . . . . . . . 4793 1 758 . 1 1 87 87 SER CB C 13 64.1 0.1 . 1 . . . . . . . . 4793 1 759 . 1 1 87 87 SER N N 15 112.3 0.05 . 1 . . . . . . . . 4793 1 760 . 1 1 88 88 SER H H 1 7.80 0.02 . 1 . . . . . . . . 4793 1 761 . 1 1 88 88 SER HA H 1 4.06 0.02 . 1 . . . . . . . . 4793 1 762 . 1 1 88 88 SER HB2 H 1 3.92 0.02 . 2 . . . . . . . . 4793 1 763 . 1 1 88 88 SER CA C 13 59.0 0.1 . 1 . . . . . . . . 4793 1 764 . 1 1 88 88 SER CB C 13 61.4 0.1 . 1 . . . . . . . . 4793 1 765 . 1 1 88 88 SER N N 15 114.3 0.05 . 1 . . . . . . . . 4793 1 766 . 1 1 89 89 LYS H H 1 8.42 0.02 . 1 . . . . . . . . 4793 1 767 . 1 1 89 89 LYS HA H 1 4.82 0.02 . 1 . . . . . . . . 4793 1 768 . 1 1 89 89 LYS C C 13 174.0 0.1 . 1 . . . . . . . . 4793 1 769 . 1 1 89 89 LYS CA C 13 52.7 0.1 . 1 . . . . . . . . 4793 1 770 . 1 1 89 89 LYS CB C 13 33.1 0.1 . 1 . . . . . . . . 4793 1 771 . 1 1 89 89 LYS N N 15 120.2 0.05 . 1 . . . . . . . . 4793 1 772 . 1 1 90 90 PRO HA H 1 4.35 0.02 . 1 . . . . . . . . 4793 1 773 . 1 1 90 90 PRO HB2 H 1 2.34 0.02 . 2 . . . . . . . . 4793 1 774 . 1 1 90 90 PRO HG2 H 1 2.13 0.02 . 2 . . . . . . . . 4793 1 775 . 1 1 90 90 PRO HD2 H 1 3.95 0.02 . 2 . . . . . . . . 4793 1 776 . 1 1 90 90 PRO HD3 H 1 4.09 0.02 . 2 . . . . . . . . 4793 1 777 . 1 1 90 90 PRO C C 13 175.0 0.1 . 1 . . . . . . . . 4793 1 778 . 1 1 90 90 PRO CA C 13 63.4 0.1 . 1 . . . . . . . . 4793 1 779 . 1 1 90 90 PRO CB C 13 32.6 0.1 . 1 . . . . . . . . 4793 1 780 . 1 1 90 90 PRO CG C 13 27.8 0.1 . 1 . . . . . . . . 4793 1 781 . 1 1 90 90 PRO CD C 13 50.4 0.1 . 1 . . . . . . . . 4793 1 782 . 1 1 91 91 ILE H H 1 7.96 0.02 . 1 . . . . . . . . 4793 1 783 . 1 1 91 91 ILE HA H 1 4.93 0.02 . 1 . . . . . . . . 4793 1 784 . 1 1 91 91 ILE HB H 1 1.85 0.02 . 1 . . . . . . . . 4793 1 785 . 1 1 91 91 ILE HG12 H 1 0.69 0.02 . 2 . . . . . . . . 4793 1 786 . 1 1 91 91 ILE HG13 H 1 1.84 0.02 . 2 . . . . . . . . 4793 1 787 . 1 1 91 91 ILE HG21 H 1 0.76 0.02 . 1 . . . . . . . . 4793 1 788 . 1 1 91 91 ILE HG22 H 1 0.76 0.02 . 1 . . . . . . . . 4793 1 789 . 1 1 91 91 ILE HG23 H 1 0.76 0.02 . 1 . . . . . . . . 4793 1 790 . 1 1 91 91 ILE HD11 H 1 1.05 0.02 . 1 . . . . . . . . 4793 1 791 . 1 1 91 91 ILE HD12 H 1 1.05 0.02 . 1 . . . . . . . . 4793 1 792 . 1 1 91 91 ILE HD13 H 1 1.05 0.02 . 1 . . . . . . . . 4793 1 793 . 1 1 91 91 ILE C C 13 175.7 0.1 . 1 . . . . . . . . 4793 1 794 . 1 1 91 91 ILE CA C 13 59.9 0.1 . 1 . . . . . . . . 4793 1 795 . 1 1 91 91 ILE CB C 13 41.1 0.1 . 1 . . . . . . . . 4793 1 796 . 1 1 91 91 ILE CG1 C 13 28.0 0.1 . 1 . . . . . . . . 4793 1 797 . 1 1 91 91 ILE CG2 C 13 17.7 0.1 . 1 . . . . . . . . 4793 1 798 . 1 1 91 91 ILE CD1 C 13 15.5 0.1 . 1 . . . . . . . . 4793 1 799 . 1 1 91 91 ILE N N 15 120.5 0.05 . 1 . . . . . . . . 4793 1 800 . 1 1 92 92 ILE H H 1 9.23 0.02 . 1 . . . . . . . . 4793 1 801 . 1 1 92 92 ILE HA H 1 4.76 0.02 . 1 . . . . . . . . 4793 1 802 . 1 1 92 92 ILE HB H 1 1.78 0.02 . 1 . . . . . . . . 4793 1 803 . 1 1 92 92 ILE HG12 H 1 1.17 0.02 . 2 . . . . . . . . 4793 1 804 . 1 1 92 92 ILE HG13 H 1 1.22 0.02 . 2 . . . . . . . . 4793 1 805 . 1 1 92 92 ILE HG21 H 1 0.57 0.02 . 1 . . . . . . . . 4793 1 806 . 1 1 92 92 ILE HG22 H 1 0.57 0.02 . 1 . . . . . . . . 4793 1 807 . 1 1 92 92 ILE HG23 H 1 0.57 0.02 . 1 . . . . . . . . 4793 1 808 . 1 1 92 92 ILE HD11 H 1 0.66 0.02 . 1 . . . . . . . . 4793 1 809 . 1 1 92 92 ILE HD12 H 1 0.66 0.02 . 1 . . . . . . . . 4793 1 810 . 1 1 92 92 ILE HD13 H 1 0.66 0.02 . 1 . . . . . . . . 4793 1 811 . 1 1 92 92 ILE C C 13 174.5 0.1 . 1 . . . . . . . . 4793 1 812 . 1 1 92 92 ILE CA C 13 52.9 0.1 . 1 . . . . . . . . 4793 1 813 . 1 1 92 92 ILE CB C 13 39.2 0.1 . 1 . . . . . . . . 4793 1 814 . 1 1 92 92 ILE CG1 C 13 28.7 0.1 . 1 . . . . . . . . 4793 1 815 . 1 1 92 92 ILE CG2 C 13 18.1 0.1 . 1 . . . . . . . . 4793 1 816 . 1 1 92 92 ILE CD1 C 13 13.2 0.1 . 1 . . . . . . . . 4793 1 817 . 1 1 92 92 ILE N N 15 130.4 0.05 . 1 . . . . . . . . 4793 1 818 . 1 1 93 93 THR H H 1 8.41 0.02 . 1 . . . . . . . . 4793 1 819 . 1 1 93 93 THR HA H 1 5.19 0.02 . 1 . . . . . . . . 4793 1 820 . 1 1 93 93 THR HB H 1 3.76 0.02 . 1 . . . . . . . . 4793 1 821 . 1 1 93 93 THR HG1 H 1 4.96 0.02 . 1 . . . . . . . . 4793 1 822 . 1 1 93 93 THR HG21 H 1 0.87 0.02 . 1 . . . . . . . . 4793 1 823 . 1 1 93 93 THR HG22 H 1 0.87 0.02 . 1 . . . . . . . . 4793 1 824 . 1 1 93 93 THR HG23 H 1 0.87 0.02 . 1 . . . . . . . . 4793 1 825 . 1 1 93 93 THR C C 13 172.8 0.1 . 1 . . . . . . . . 4793 1 826 . 1 1 93 93 THR CA C 13 61.7 0.1 . 1 . . . . . . . . 4793 1 827 . 1 1 93 93 THR CB C 13 69.8 0.1 . 1 . . . . . . . . 4793 1 828 . 1 1 93 93 THR CG2 C 13 24.2 0.1 . 1 . . . . . . . . 4793 1 829 . 1 1 93 93 THR N N 15 125.0 0.05 . 1 . . . . . . . . 4793 1 830 . 1 1 94 94 VAL H H 1 8.96 0.02 . 1 . . . . . . . . 4793 1 831 . 1 1 94 94 VAL HA H 1 4.30 0.02 . 1 . . . . . . . . 4793 1 832 . 1 1 94 94 VAL HB H 1 1.45 0.02 . 1 . . . . . . . . 4793 1 833 . 1 1 94 94 VAL HG11 H 1 -0.02 0.02 . 1 . . . . . . . . 4793 1 834 . 1 1 94 94 VAL HG12 H 1 -0.02 0.02 . 1 . . . . . . . . 4793 1 835 . 1 1 94 94 VAL HG13 H 1 -0.02 0.02 . 1 . . . . . . . . 4793 1 836 . 1 1 94 94 VAL HG21 H 1 0.04 0.02 . 1 . . . . . . . . 4793 1 837 . 1 1 94 94 VAL HG22 H 1 0.04 0.02 . 1 . . . . . . . . 4793 1 838 . 1 1 94 94 VAL HG23 H 1 0.04 0.02 . 1 . . . . . . . . 4793 1 839 . 1 1 94 94 VAL C C 13 176.6 0.1 . 1 . . . . . . . . 4793 1 840 . 1 1 94 94 VAL CA C 13 59.8 0.1 . 1 . . . . . . . . 4793 1 841 . 1 1 94 94 VAL CB C 13 32.5 0.1 . 1 . . . . . . . . 4793 1 842 . 1 1 94 94 VAL CG1 C 13 19.5 0.1 . 1 . . . . . . . . 4793 1 843 . 1 1 94 94 VAL CG2 C 13 21.2 0.1 . 1 . . . . . . . . 4793 1 844 . 1 1 94 94 VAL N N 15 129.1 0.05 . 1 . . . . . . . . 4793 1 845 . 1 1 95 95 ARG H H 1 8.27 0.02 . 1 . . . . . . . . 4793 1 846 . 1 1 95 95 ARG HA H 1 3.91 0.02 . 1 . . . . . . . . 4793 1 847 . 1 1 95 95 ARG C C 13 173.2 0.1 . 1 . . . . . . . . 4793 1 848 . 1 1 95 95 ARG CA C 13 56.6 0.1 . 1 . . . . . . . . 4793 1 849 . 1 1 95 95 ARG CB C 13 28.9 0.1 . 1 . . . . . . . . 4793 1 850 . 1 1 95 95 ARG N N 15 125.3 0.05 . 1 . . . . . . . . 4793 1 851 . 1 1 96 96 PRO HA H 1 4.60 0.02 . 1 . . . . . . . . 4793 1 852 . 1 1 96 96 PRO HG2 H 1 1.51 0.02 . 2 . . . . . . . . 4793 1 853 . 1 1 96 96 PRO HG3 H 1 2.10 0.02 . 2 . . . . . . . . 4793 1 854 . 1 1 96 96 PRO HD2 H 1 3.50 0.02 . 1 . . . . . . . . 4793 1 855 . 1 1 96 96 PRO HD3 H 1 3.50 0.02 . 1 . . . . . . . . 4793 1 856 . 1 1 96 96 PRO C C 13 176.7 0.1 . 1 . . . . . . . . 4793 1 857 . 1 1 96 96 PRO CA C 13 63.3 0.1 . 1 . . . . . . . . 4793 1 858 . 1 1 96 96 PRO CB C 13 31.5 0.1 . 1 . . . . . . . . 4793 1 859 . 1 1 96 96 PRO CG C 13 28.7 0.1 . 1 . . . . . . . . 4793 1 860 . 1 1 96 96 PRO CD C 13 51.2 0.1 . 1 . . . . . . . . 4793 1 861 . 1 1 97 97 TYR H H 1 9.51 0.02 . 1 . . . . . . . . 4793 1 862 . 1 1 97 97 TYR HA H 1 3.66 0.02 . 1 . . . . . . . . 4793 1 863 . 1 1 97 97 TYR HB2 H 1 2.44 0.02 . 2 . . . . . . . . 4793 1 864 . 1 1 97 97 TYR HB3 H 1 2.56 0.02 . 2 . . . . . . . . 4793 1 865 . 1 1 97 97 TYR HD1 H 1 5.68 0.02 . 1 . . . . . . . . 4793 1 866 . 1 1 97 97 TYR HD2 H 1 5.68 0.02 . 1 . . . . . . . . 4793 1 867 . 1 1 97 97 TYR HE1 H 1 6.34 0.02 . 1 . . . . . . . . 4793 1 868 . 1 1 97 97 TYR HE2 H 1 6.34 0.02 . 1 . . . . . . . . 4793 1 869 . 1 1 97 97 TYR C C 13 177.1 0.1 . 1 . . . . . . . . 4793 1 870 . 1 1 97 97 TYR CA C 13 60.8 0.1 . 1 . . . . . . . . 4793 1 871 . 1 1 97 97 TYR CB C 13 38.1 0.1 . 1 . . . . . . . . 4793 1 872 . 1 1 97 97 TYR CD1 C 13 131.9 0.1 . 1 . . . . . . . . 4793 1 873 . 1 1 97 97 TYR CD2 C 13 131.9 0.1 . 1 . . . . . . . . 4793 1 874 . 1 1 97 97 TYR CE1 C 13 117.7 0.1 . 1 . . . . . . . . 4793 1 875 . 1 1 97 97 TYR CE2 C 13 117.7 0.1 . 1 . . . . . . . . 4793 1 876 . 1 1 97 97 TYR N N 15 127.1 0.05 . 1 . . . . . . . . 4793 1 877 . 1 1 98 98 GLY H H 1 8.15 0.02 . 1 . . . . . . . . 4793 1 878 . 1 1 98 98 GLY HA2 H 1 3.69 0.02 . 1 . . . . . . . . 4793 1 879 . 1 1 98 98 GLY HA3 H 1 3.85 0.02 . 1 . . . . . . . . 4793 1 880 . 1 1 98 98 GLY CA C 13 44.9 0.1 . 1 . . . . . . . . 4793 1 881 . 1 1 98 98 GLY N N 15 110.8 0.05 . 1 . . . . . . . . 4793 1 882 . 1 1 99 99 LEU H H 1 7.93 0.02 . 1 . . . . . . . . 4793 1 883 . 1 1 99 99 LEU HA H 1 4.51 0.02 . 1 . . . . . . . . 4793 1 884 . 1 1 99 99 LEU HB2 H 1 1.63 0.02 . 2 . . . . . . . . 4793 1 885 . 1 1 99 99 LEU HB3 H 1 1.69 0.02 . 2 . . . . . . . . 4793 1 886 . 1 1 99 99 LEU HG H 1 1.56 0.02 . 1 . . . . . . . . 4793 1 887 . 1 1 99 99 LEU HD11 H 1 0.92 0.02 . 1 . . . . . . . . 4793 1 888 . 1 1 99 99 LEU HD12 H 1 0.92 0.02 . 1 . . . . . . . . 4793 1 889 . 1 1 99 99 LEU HD13 H 1 0.92 0.02 . 1 . . . . . . . . 4793 1 890 . 1 1 99 99 LEU HD21 H 1 0.92 0.02 . 1 . . . . . . . . 4793 1 891 . 1 1 99 99 LEU HD22 H 1 0.92 0.02 . 1 . . . . . . . . 4793 1 892 . 1 1 99 99 LEU HD23 H 1 0.92 0.02 . 1 . . . . . . . . 4793 1 893 . 1 1 99 99 LEU C C 13 176.6 0.1 . 1 . . . . . . . . 4793 1 894 . 1 1 99 99 LEU CA C 13 54.8 0.1 . 1 . . . . . . . . 4793 1 895 . 1 1 99 99 LEU CB C 13 43.1 0.1 . 1 . . . . . . . . 4793 1 896 . 1 1 99 99 LEU CG C 13 27.1 0.1 . 1 . . . . . . . . 4793 1 897 . 1 1 99 99 LEU CD1 C 13 21.6 0.1 . 2 . . . . . . . . 4793 1 898 . 1 1 99 99 LEU CD2 C 13 23.4 0.1 . 2 . . . . . . . . 4793 1 899 . 1 1 99 99 LEU N N 15 119.3 0.05 . 1 . . . . . . . . 4793 1 900 . 1 1 100 100 GLU H H 1 8.22 0.02 . 1 . . . . . . . . 4793 1 901 . 1 1 100 100 GLU HA H 1 4.33 0.02 . 1 . . . . . . . . 4793 1 902 . 1 1 100 100 GLU HB2 H 1 1.92 0.02 . 2 . . . . . . . . 4793 1 903 . 1 1 100 100 GLU HB3 H 1 2.12 0.02 . 2 . . . . . . . . 4793 1 904 . 1 1 100 100 GLU HG2 H 1 2.33 0.02 . 2 . . . . . . . . 4793 1 905 . 1 1 100 100 GLU CA C 13 57.4 0.1 . 1 . . . . . . . . 4793 1 906 . 1 1 100 100 GLU CB C 13 31.0 0.1 . 1 . . . . . . . . 4793 1 907 . 1 1 100 100 GLU CG C 13 36.7 0.1 . 1 . . . . . . . . 4793 1 908 . 1 1 100 100 GLU N N 15 118.0 0.05 . 1 . . . . . . . . 4793 1 909 . 1 1 101 101 ASN H H 1 8.05 0.02 . 1 . . . . . . . . 4793 1 910 . 1 1 101 101 ASN HA H 1 4.71 0.02 . 1 . . . . . . . . 4793 1 911 . 1 1 101 101 ASN HB2 H 1 2.61 0.02 . 2 . . . . . . . . 4793 1 912 . 1 1 101 101 ASN HB3 H 1 2.71 0.02 . 2 . . . . . . . . 4793 1 913 . 1 1 101 101 ASN HD21 H 1 6.95 0.02 . 2 . . . . . . . . 4793 1 914 . 1 1 101 101 ASN HD22 H 1 7.97 0.02 . 2 . . . . . . . . 4793 1 915 . 1 1 101 101 ASN C C 13 174.8 0.1 . 1 . . . . . . . . 4793 1 916 . 1 1 101 101 ASN CA C 13 53.3 0.1 . 1 . . . . . . . . 4793 1 917 . 1 1 101 101 ASN CB C 13 39.7 0.1 . 1 . . . . . . . . 4793 1 918 . 1 1 101 101 ASN N N 15 116.3 0.05 . 1 . . . . . . . . 4793 1 919 . 1 1 101 101 ASN ND2 N 15 113.3 0.05 . 1 . . . . . . . . 4793 1 920 . 1 1 102 102 VAL H H 1 8.51 0.02 . 1 . . . . . . . . 4793 1 921 . 1 1 102 102 VAL HA H 1 4.07 0.02 . 1 . . . . . . . . 4793 1 922 . 1 1 102 102 VAL HB H 1 1.96 0.02 . 1 . . . . . . . . 4793 1 923 . 1 1 102 102 VAL HG11 H 1 0.91 0.02 . 2 . . . . . . . . 4793 1 924 . 1 1 102 102 VAL HG12 H 1 0.91 0.02 . 2 . . . . . . . . 4793 1 925 . 1 1 102 102 VAL HG13 H 1 0.91 0.02 . 2 . . . . . . . . 4793 1 926 . 1 1 102 102 VAL CA C 13 59.6 0.1 . 1 . . . . . . . . 4793 1 927 . 1 1 102 102 VAL CB C 13 33.6 0.1 . 1 . . . . . . . . 4793 1 928 . 1 1 102 102 VAL CG1 C 13 22.0 0.1 . 2 . . . . . . . . 4793 1 929 . 1 1 102 102 VAL N N 15 119.9 0.05 . 1 . . . . . . . . 4793 1 930 . 1 1 103 103 PRO HA H 1 4.56 0.02 . 1 . . . . . . . . 4793 1 931 . 1 1 103 103 PRO HB2 H 1 1.07 0.02 . 2 . . . . . . . . 4793 1 932 . 1 1 103 103 PRO HB3 H 1 1.94 0.02 . 2 . . . . . . . . 4793 1 933 . 1 1 103 103 PRO HG2 H 1 0.77 0.02 . 2 . . . . . . . . 4793 1 934 . 1 1 103 103 PRO HG3 H 1 1.27 0.02 . 2 . . . . . . . . 4793 1 935 . 1 1 103 103 PRO HD2 H 1 3.08 0.02 . 2 . . . . . . . . 4793 1 936 . 1 1 103 103 PRO HD3 H 1 3.77 0.02 . 2 . . . . . . . . 4793 1 937 . 1 1 103 103 PRO C C 13 175.9 0.1 . 1 . . . . . . . . 4793 1 938 . 1 1 103 103 PRO CA C 13 61.4 0.1 . 1 . . . . . . . . 4793 1 939 . 1 1 103 103 PRO CB C 13 31.3 0.1 . 1 . . . . . . . . 4793 1 940 . 1 1 103 103 PRO CG C 13 27.4 0.1 . 1 . . . . . . . . 4793 1 941 . 1 1 103 103 PRO CD C 13 50.9 0.1 . 1 . . . . . . . . 4793 1 942 . 1 1 104 104 PRO HA H 1 4.34 0.02 . 1 . . . . . . . . 4793 1 943 . 1 1 104 104 PRO HB2 H 1 1.95 0.02 . 2 . . . . . . . . 4793 1 944 . 1 1 104 104 PRO HB3 H 1 2.39 0.02 . 2 . . . . . . . . 4793 1 945 . 1 1 104 104 PRO HG2 H 1 2.03 0.02 . 2 . . . . . . . . 4793 1 946 . 1 1 104 104 PRO HG3 H 1 2.15 0.02 . 2 . . . . . . . . 4793 1 947 . 1 1 104 104 PRO HD2 H 1 3.05 0.02 . 2 . . . . . . . . 4793 1 948 . 1 1 104 104 PRO HD3 H 1 3.90 0.02 . 2 . . . . . . . . 4793 1 949 . 1 1 104 104 PRO C C 13 179.0 0.1 . 1 . . . . . . . . 4793 1 950 . 1 1 104 104 PRO CA C 13 65.4 0.1 . 1 . . . . . . . . 4793 1 951 . 1 1 104 104 PRO CB C 13 31.9 0.1 . 1 . . . . . . . . 4793 1 952 . 1 1 104 104 PRO CG C 13 27.6 0.1 . 1 . . . . . . . . 4793 1 953 . 1 1 104 104 PRO CD C 13 51.2 0.1 . 1 . . . . . . . . 4793 1 954 . 1 1 105 105 GLU H H 1 9.94 0.02 . 1 . . . . . . . . 4793 1 955 . 1 1 105 105 GLU HA H 1 4.00 0.02 . 1 . . . . . . . . 4793 1 956 . 1 1 105 105 GLU HB2 H 1 1.90 0.02 . 2 . . . . . . . . 4793 1 957 . 1 1 105 105 GLU HG2 H 1 2.42 0.02 . 2 . . . . . . . . 4793 1 958 . 1 1 105 105 GLU HG3 H 1 2.58 0.02 . 2 . . . . . . . . 4793 1 959 . 1 1 105 105 GLU C C 13 178.7 0.1 . 1 . . . . . . . . 4793 1 960 . 1 1 105 105 GLU CA C 13 60.0 0.1 . 1 . . . . . . . . 4793 1 961 . 1 1 105 105 GLU CB C 13 29.5 0.1 . 1 . . . . . . . . 4793 1 962 . 1 1 105 105 GLU CG C 13 37.4 0.1 . 1 . . . . . . . . 4793 1 963 . 1 1 105 105 GLU N N 15 118.1 0.05 . 1 . . . . . . . . 4793 1 964 . 1 1 106 106 LEU H H 1 6.93 0.02 . 1 . . . . . . . . 4793 1 965 . 1 1 106 106 LEU HA H 1 4.23 0.02 . 1 . . . . . . . . 4793 1 966 . 1 1 106 106 LEU HB2 H 1 1.14 0.02 . 2 . . . . . . . . 4793 1 967 . 1 1 106 106 LEU HB3 H 1 1.27 0.02 . 2 . . . . . . . . 4793 1 968 . 1 1 106 106 LEU HG H 1 0.90 0.02 . 1 . . . . . . . . 4793 1 969 . 1 1 106 106 LEU HD11 H 1 0.62 0.02 . 2 . . . . . . . . 4793 1 970 . 1 1 106 106 LEU HD12 H 1 0.62 0.02 . 2 . . . . . . . . 4793 1 971 . 1 1 106 106 LEU HD13 H 1 0.62 0.02 . 2 . . . . . . . . 4793 1 972 . 1 1 106 106 LEU HD21 H 1 0.66 0.02 . 2 . . . . . . . . 4793 1 973 . 1 1 106 106 LEU HD22 H 1 0.66 0.02 . 2 . . . . . . . . 4793 1 974 . 1 1 106 106 LEU HD23 H 1 0.66 0.02 . 2 . . . . . . . . 4793 1 975 . 1 1 106 106 LEU C C 13 175.9 0.1 . 1 . . . . . . . . 4793 1 976 . 1 1 106 106 LEU CA C 13 54.8 0.1 . 1 . . . . . . . . 4793 1 977 . 1 1 106 106 LEU CB C 13 41.4 0.1 . 1 . . . . . . . . 4793 1 978 . 1 1 106 106 LEU CG C 13 26.7 0.1 . 1 . . . . . . . . 4793 1 979 . 1 1 106 106 LEU CD1 C 13 23.9 0.1 . 2 . . . . . . . . 4793 1 980 . 1 1 106 106 LEU CD2 C 13 22.7 0.1 . 2 . . . . . . . . 4793 1 981 . 1 1 106 106 LEU N N 15 113.8 0.05 . 1 . . . . . . . . 4793 1 982 . 1 1 107 107 GLU H H 1 7.93 0.02 . 1 . . . . . . . . 4793 1 983 . 1 1 107 107 GLU HA H 1 3.54 0.02 . 1 . . . . . . . . 4793 1 984 . 1 1 107 107 GLU HB2 H 1 1.98 0.02 . 2 . . . . . . . . 4793 1 985 . 1 1 107 107 GLU HB3 H 1 2.04 0.02 . 2 . . . . . . . . 4793 1 986 . 1 1 107 107 GLU HG2 H 1 2.07 0.02 . 2 . . . . . . . . 4793 1 987 . 1 1 107 107 GLU HG3 H 1 2.14 0.02 . 2 . . . . . . . . 4793 1 988 . 1 1 107 107 GLU C C 13 178.6 0.1 . 1 . . . . . . . . 4793 1 989 . 1 1 107 107 GLU CA C 13 60.8 0.1 . 1 . . . . . . . . 4793 1 990 . 1 1 107 107 GLU CB C 13 29.5 0.1 . 1 . . . . . . . . 4793 1 991 . 1 1 107 107 GLU CG C 13 36.7 0.1 . 1 . . . . . . . . 4793 1 992 . 1 1 107 107 GLU N N 15 124.2 0.05 . 1 . . . . . . . . 4793 1 993 . 1 1 108 108 ALA H H 1 7.68 0.02 . 1 . . . . . . . . 4793 1 994 . 1 1 108 108 ALA HA H 1 4.17 0.02 . 1 . . . . . . . . 4793 1 995 . 1 1 108 108 ALA HB1 H 1 1.47 0.02 . 1 . . . . . . . . 4793 1 996 . 1 1 108 108 ALA HB2 H 1 1.47 0.02 . 1 . . . . . . . . 4793 1 997 . 1 1 108 108 ALA HB3 H 1 1.47 0.02 . 1 . . . . . . . . 4793 1 998 . 1 1 108 108 ALA C C 13 178.9 0.1 . 1 . . . . . . . . 4793 1 999 . 1 1 108 108 ALA CA C 13 54.6 0.1 . 1 . . . . . . . . 4793 1 1000 . 1 1 108 108 ALA CB C 13 19.0 0.1 . 1 . . . . . . . . 4793 1 1001 . 1 1 108 108 ALA N N 15 115.8 0.05 . 1 . . . . . . . . 4793 1 1002 . 1 1 109 109 VAL H H 1 6.67 0.02 . 1 . . . . . . . . 4793 1 1003 . 1 1 109 109 VAL HA H 1 4.53 0.02 . 1 . . . . . . . . 4793 1 1004 . 1 1 109 109 VAL HB H 1 2.39 0.02 . 1 . . . . . . . . 4793 1 1005 . 1 1 109 109 VAL HG11 H 1 0.95 0.02 . 2 . . . . . . . . 4793 1 1006 . 1 1 109 109 VAL HG12 H 1 0.95 0.02 . 2 . . . . . . . . 4793 1 1007 . 1 1 109 109 VAL HG13 H 1 0.95 0.02 . 2 . . . . . . . . 4793 1 1008 . 1 1 109 109 VAL HG21 H 1 0.96 0.02 . 2 . . . . . . . . 4793 1 1009 . 1 1 109 109 VAL HG22 H 1 0.96 0.02 . 2 . . . . . . . . 4793 1 1010 . 1 1 109 109 VAL HG23 H 1 0.96 0.02 . 2 . . . . . . . . 4793 1 1011 . 1 1 109 109 VAL C C 13 175.8 0.1 . 1 . . . . . . . . 4793 1 1012 . 1 1 109 109 VAL CA C 13 60.4 0.1 . 1 . . . . . . . . 4793 1 1013 . 1 1 109 109 VAL CB C 13 32.3 0.1 . 1 . . . . . . . . 4793 1 1014 . 1 1 109 109 VAL CG1 C 13 21.1 0.1 . 2 . . . . . . . . 4793 1 1015 . 1 1 109 109 VAL CG2 C 13 18.2 0.1 . 2 . . . . . . . . 4793 1 1016 . 1 1 109 109 VAL N N 15 105.1 0.05 . 1 . . . . . . . . 4793 1 1017 . 1 1 110 110 SER H H 1 7.04 0.02 . 1 . . . . . . . . 4793 1 1018 . 1 1 110 110 SER HA H 1 4.36 0.02 . 1 . . . . . . . . 4793 1 1019 . 1 1 110 110 SER HB2 H 1 3.65 0.02 . 2 . . . . . . . . 4793 1 1020 . 1 1 110 110 SER HB3 H 1 3.78 0.02 . 2 . . . . . . . . 4793 1 1021 . 1 1 110 110 SER C C 13 174.2 0.1 . 1 . . . . . . . . 4793 1 1022 . 1 1 110 110 SER CA C 13 60.4 0.1 . 1 . . . . . . . . 4793 1 1023 . 1 1 110 110 SER CB C 13 63.4 0.1 . 1 . . . . . . . . 4793 1 1024 . 1 1 110 110 SER N N 15 116.6 0.05 . 1 . . . . . . . . 4793 1 1025 . 1 1 111 111 SER H H 1 10.07 0.02 . 1 . . . . . . . . 4793 1 1026 . 1 1 111 111 SER HA H 1 4.42 0.02 . 1 . . . . . . . . 4793 1 1027 . 1 1 111 111 SER HB2 H 1 3.82 0.02 . 2 . . . . . . . . 4793 1 1028 . 1 1 111 111 SER HB3 H 1 4.09 0.02 . 2 . . . . . . . . 4793 1 1029 . 1 1 111 111 SER C C 13 174.5 0.1 . 1 . . . . . . . . 4793 1 1030 . 1 1 111 111 SER CA C 13 61.5 0.1 . 1 . . . . . . . . 4793 1 1031 . 1 1 111 111 SER CB C 13 62.5 0.1 . 1 . . . . . . . . 4793 1 1032 . 1 1 111 111 SER N N 15 123.5 0.05 . 1 . . . . . . . . 4793 1 1033 . 1 1 112 112 GLU H H 1 7.42 0.02 . 1 . . . . . . . . 4793 1 1034 . 1 1 112 112 GLU HA H 1 4.50 0.02 . 1 . . . . . . . . 4793 1 1035 . 1 1 112 112 GLU HB2 H 1 1.78 0.02 . 2 . . . . . . . . 4793 1 1036 . 1 1 112 112 GLU HB3 H 1 1.89 0.02 . 2 . . . . . . . . 4793 1 1037 . 1 1 112 112 GLU HG2 H 1 2.16 0.02 . 2 . . . . . . . . 4793 1 1038 . 1 1 112 112 GLU HG3 H 1 2.27 0.02 . 2 . . . . . . . . 4793 1 1039 . 1 1 112 112 GLU C C 13 173.7 0.1 . 1 . . . . . . . . 4793 1 1040 . 1 1 112 112 GLU CA C 13 55.5 0.1 . 1 . . . . . . . . 4793 1 1041 . 1 1 112 112 GLU CB C 13 33.7 0.1 . 1 . . . . . . . . 4793 1 1042 . 1 1 112 112 GLU CG C 13 35.2 0.1 . 1 . . . . . . . . 4793 1 1043 . 1 1 112 112 GLU N N 15 116.1 0.05 . 1 . . . . . . . . 4793 1 1044 . 1 1 113 113 VAL H H 1 8.60 0.02 . 1 . . . . . . . . 4793 1 1045 . 1 1 113 113 VAL HA H 1 5.22 0.02 . 1 . . . . . . . . 4793 1 1046 . 1 1 113 113 VAL HB H 1 1.91 0.02 . 1 . . . . . . . . 4793 1 1047 . 1 1 113 113 VAL HG11 H 1 0.77 0.02 . 2 . . . . . . . . 4793 1 1048 . 1 1 113 113 VAL HG12 H 1 0.77 0.02 . 2 . . . . . . . . 4793 1 1049 . 1 1 113 113 VAL HG13 H 1 0.77 0.02 . 2 . . . . . . . . 4793 1 1050 . 1 1 113 113 VAL HG21 H 1 0.87 0.02 . 2 . . . . . . . . 4793 1 1051 . 1 1 113 113 VAL HG22 H 1 0.87 0.02 . 2 . . . . . . . . 4793 1 1052 . 1 1 113 113 VAL HG23 H 1 0.87 0.02 . 2 . . . . . . . . 4793 1 1053 . 1 1 113 113 VAL C C 13 176.1 0.1 . 1 . . . . . . . . 4793 1 1054 . 1 1 113 113 VAL CA C 13 60.9 0.1 . 1 . . . . . . . . 4793 1 1055 . 1 1 113 113 VAL CB C 13 33.4 0.1 . 1 . . . . . . . . 4793 1 1056 . 1 1 113 113 VAL N N 15 125.0 0.05 . 1 . . . . . . . . 4793 1 1057 . 1 1 114 114 VAL H H 1 9.24 0.02 . 1 . . . . . . . . 4793 1 1058 . 1 1 114 114 VAL HA H 1 4.73 0.02 . 1 . . . . . . . . 4793 1 1059 . 1 1 114 114 VAL HB H 1 1.91 0.02 . 1 . . . . . . . . 4793 1 1060 . 1 1 114 114 VAL HG11 H 1 0.72 0.02 . 2 . . . . . . . . 4793 1 1061 . 1 1 114 114 VAL HG12 H 1 0.72 0.02 . 2 . . . . . . . . 4793 1 1062 . 1 1 114 114 VAL HG13 H 1 0.72 0.02 . 2 . . . . . . . . 4793 1 1063 . 1 1 114 114 VAL HG21 H 1 0.75 0.02 . 2 . . . . . . . . 4793 1 1064 . 1 1 114 114 VAL HG22 H 1 0.75 0.02 . 2 . . . . . . . . 4793 1 1065 . 1 1 114 114 VAL HG23 H 1 0.75 0.02 . 2 . . . . . . . . 4793 1 1066 . 1 1 114 114 VAL C C 13 173.8 0.1 . 1 . . . . . . . . 4793 1 1067 . 1 1 114 114 VAL CA C 13 59.1 0.1 . 1 . . . . . . . . 4793 1 1068 . 1 1 114 114 VAL CB C 13 36.1 0.1 . 1 . . . . . . . . 4793 1 1069 . 1 1 114 114 VAL CG1 C 13 21.4 0.1 . 2 . . . . . . . . 4793 1 1070 . 1 1 114 114 VAL CG2 C 13 20.9 0.1 . 2 . . . . . . . . 4793 1 1071 . 1 1 114 114 VAL N N 15 123.1 0.05 . 1 . . . . . . . . 4793 1 1072 . 1 1 115 115 GLY H H 1 7.68 0.02 . 1 . . . . . . . . 4793 1 1073 . 1 1 115 115 GLY HA2 H 1 3.73 0.02 . 2 . . . . . . . . 4793 1 1074 . 1 1 115 115 GLY HA3 H 1 4.22 0.02 . 2 . . . . . . . . 4793 1 1075 . 1 1 115 115 GLY CA C 13 43.9 0.1 . 1 . . . . . . . . 4793 1 1076 . 1 1 115 115 GLY N N 15 109.2 0.05 . 1 . . . . . . . . 4793 1 1077 . 1 1 116 116 TRP H H 1 7.64 0.02 . 1 . . . . . . . . 4793 1 1078 . 1 1 116 116 TRP HA H 1 4.24 0.02 . 1 . . . . . . . . 4793 1 1079 . 1 1 116 116 TRP HB2 H 1 2.78 0.02 . 2 . . . . . . . . 4793 1 1080 . 1 1 116 116 TRP HB3 H 1 2.79 0.02 . 2 . . . . . . . . 4793 1 1081 . 1 1 116 116 TRP HD1 H 1 7.25 0.02 . 1 . . . . . . . . 4793 1 1082 . 1 1 116 116 TRP HE1 H 1 9.41 0.02 . 1 . . . . . . . . 4793 1 1083 . 1 1 116 116 TRP HZ2 H 1 7.79 0.02 . 1 . . . . . . . . 4793 1 1084 . 1 1 116 116 TRP HZ3 H 1 6.84 0.02 . 1 . . . . . . . . 4793 1 1085 . 1 1 116 116 TRP HH2 H 1 7.64 0.02 . 1 . . . . . . . . 4793 1 1086 . 1 1 116 116 TRP C C 13 176.6 0.1 . 1 . . . . . . . . 4793 1 1087 . 1 1 116 116 TRP CA C 13 58.3 0.1 . 1 . . . . . . . . 4793 1 1088 . 1 1 116 116 TRP CB C 13 29.7 0.1 . 1 . . . . . . . . 4793 1 1089 . 1 1 116 116 TRP CD1 C 13 125.3 0.1 . 1 . . . . . . . . 4793 1 1090 . 1 1 116 116 TRP CZ2 C 13 115.9 0.1 . 1 . . . . . . . . 4793 1 1091 . 1 1 116 116 TRP CZ3 C 13 121.1 0.1 . 1 . . . . . . . . 4793 1 1092 . 1 1 116 116 TRP CH2 C 13 124.1 0.1 . 1 . . . . . . . . 4793 1 1093 . 1 1 116 116 TRP N N 15 113.8 0.05 . 1 . . . . . . . . 4793 1 1094 . 1 1 116 116 TRP NE1 N 15 129.5 0.05 . 1 . . . . . . . . 4793 1 1095 . 1 1 117 117 ASN H H 1 8.03 0.02 . 1 . . . . . . . . 4793 1 1096 . 1 1 117 117 ASN HA H 1 5.07 0.02 . 1 . . . . . . . . 4793 1 1097 . 1 1 117 117 ASN HB2 H 1 2.98 0.02 . 1 . . . . . . . . 4793 1 1098 . 1 1 117 117 ASN HB3 H 1 2.98 0.02 . 1 . . . . . . . . 4793 1 1099 . 1 1 117 117 ASN CA C 13 51.5 0.1 . 1 . . . . . . . . 4793 1 1100 . 1 1 117 117 ASN CB C 13 39.6 0.1 . 1 . . . . . . . . 4793 1 1101 . 1 1 117 117 ASN N N 15 121.8 0.05 . 1 . . . . . . . . 4793 1 1102 . 1 1 118 118 PRO HA H 1 3.92 0.02 . 1 . . . . . . . . 4793 1 1103 . 1 1 118 118 PRO HD2 H 1 3.97 0.02 . 2 . . . . . . . . 4793 1 1104 . 1 1 118 118 PRO HD3 H 1 4.24 0.02 . 2 . . . . . . . . 4793 1 1105 . 1 1 118 118 PRO C C 13 177.5 0.1 . 1 . . . . . . . . 4793 1 1106 . 1 1 118 118 PRO CA C 13 65.8 0.1 . 1 . . . . . . . . 4793 1 1107 . 1 1 118 118 PRO CB C 13 32.3 0.1 . 1 . . . . . . . . 4793 1 1108 . 1 1 118 118 PRO CD C 13 51.3 0.1 . 1 . . . . . . . . 4793 1 1109 . 1 1 119 119 HIS H H 1 8.14 0.02 . 1 . . . . . . . . 4793 1 1110 . 1 1 119 119 HIS HA H 1 4.38 0.02 . 1 . . . . . . . . 4793 1 1111 . 1 1 119 119 HIS HB2 H 1 3.23 0.02 . 2 . . . . . . . . 4793 1 1112 . 1 1 119 119 HIS HB3 H 1 3.27 0.02 . 2 . . . . . . . . 4793 1 1113 . 1 1 119 119 HIS CA C 13 58.6 0.1 . 1 . . . . . . . . 4793 1 1114 . 1 1 119 119 HIS CB C 13 28.8 0.1 . 1 . . . . . . . . 4793 1 1115 . 1 1 119 119 HIS N N 15 114.5 0.05 . 1 . . . . . . . . 4793 1 1116 . 1 1 120 120 CYS H H 1 7.44 0.02 . 1 . . . . . . . . 4793 1 1117 . 1 1 120 120 CYS HA H 1 4.27 0.02 . 1 . . . . . . . . 4793 1 1118 . 1 1 120 120 CYS HB2 H 1 3.06 0.02 . 2 . . . . . . . . 4793 1 1119 . 1 1 120 120 CYS HB3 H 1 3.13 0.02 . 2 . . . . . . . . 4793 1 1120 . 1 1 120 120 CYS C C 13 177.9 0.1 . 1 . . . . . . . . 4793 1 1121 . 1 1 120 120 CYS CA C 13 58.5 0.1 . 1 . . . . . . . . 4793 1 1122 . 1 1 120 120 CYS CB C 13 34.2 0.1 . 1 . . . . . . . . 4793 1 1123 . 1 1 120 120 CYS N N 15 118.6 0.05 . 1 . . . . . . . . 4793 1 1124 . 1 1 121 121 ILE H H 1 7.83 0.02 . 1 . . . . . . . . 4793 1 1125 . 1 1 121 121 ILE HA H 1 3.37 0.02 . 1 . . . . . . . . 4793 1 1126 . 1 1 121 121 ILE HB H 1 1.61 0.02 . 1 . . . . . . . . 4793 1 1127 . 1 1 121 121 ILE HG12 H 1 0.74 0.02 . 2 . . . . . . . . 4793 1 1128 . 1 1 121 121 ILE HG13 H 1 1.67 0.02 . 2 . . . . . . . . 4793 1 1129 . 1 1 121 121 ILE HG21 H 1 0.60 0.02 . 1 . . . . . . . . 4793 1 1130 . 1 1 121 121 ILE HG22 H 1 0.60 0.02 . 1 . . . . . . . . 4793 1 1131 . 1 1 121 121 ILE HG23 H 1 0.60 0.02 . 1 . . . . . . . . 4793 1 1132 . 1 1 121 121 ILE HD11 H 1 0.54 0.02 . 1 . . . . . . . . 4793 1 1133 . 1 1 121 121 ILE HD12 H 1 0.54 0.02 . 1 . . . . . . . . 4793 1 1134 . 1 1 121 121 ILE HD13 H 1 0.54 0.02 . 1 . . . . . . . . 4793 1 1135 . 1 1 121 121 ILE C C 13 176.4 0.1 . 1 . . . . . . . . 4793 1 1136 . 1 1 121 121 ILE CA C 13 66.0 0.1 . 1 . . . . . . . . 4793 1 1137 . 1 1 121 121 ILE CB C 13 38.6 0.1 . 1 . . . . . . . . 4793 1 1138 . 1 1 121 121 ILE CG1 C 13 29.9 0.1 . 1 . . . . . . . . 4793 1 1139 . 1 1 121 121 ILE CG2 C 13 17.4 0.1 . 1 . . . . . . . . 4793 1 1140 . 1 1 121 121 ILE CD1 C 13 13.8 0.1 . 1 . . . . . . . . 4793 1 1141 . 1 1 121 121 ILE N N 15 120.7 0.05 . 1 . . . . . . . . 4793 1 1142 . 1 1 122 122 ARG H H 1 7.78 0.02 . 1 . . . . . . . . 4793 1 1143 . 1 1 122 122 ARG HA H 1 3.79 0.02 . 1 . . . . . . . . 4793 1 1144 . 1 1 122 122 ARG C C 13 179.5 0.1 . 1 . . . . . . . . 4793 1 1145 . 1 1 122 122 ARG CA C 13 60.4 0.1 . 1 . . . . . . . . 4793 1 1146 . 1 1 122 122 ARG CB C 13 29.4 0.1 . 1 . . . . . . . . 4793 1 1147 . 1 1 122 122 ARG N N 15 118.2 0.05 . 1 . . . . . . . . 4793 1 1148 . 1 1 123 123 ASP H H 1 8.25 0.02 . 1 . . . . . . . . 4793 1 1149 . 1 1 123 123 ASP HA H 1 4.32 0.02 . 1 . . . . . . . . 4793 1 1150 . 1 1 123 123 ASP HB2 H 1 2.68 0.02 . 2 . . . . . . . . 4793 1 1151 . 1 1 123 123 ASP HB3 H 1 2.81 0.02 . 2 . . . . . . . . 4793 1 1152 . 1 1 123 123 ASP CA C 13 57.3 0.1 . 1 . . . . . . . . 4793 1 1153 . 1 1 123 123 ASP CB C 13 40.8 0.1 . 1 . . . . . . . . 4793 1 1154 . 1 1 123 123 ASP N N 15 118.2 0.05 . 1 . . . . . . . . 4793 1 1155 . 1 1 124 124 ALA H H 1 7.80 0.02 . 1 . . . . . . . . 4793 1 1156 . 1 1 124 124 ALA HA H 1 4.15 0.02 . 1 . . . . . . . . 4793 1 1157 . 1 1 124 124 ALA HB1 H 1 1.35 0.02 . 1 . . . . . . . . 4793 1 1158 . 1 1 124 124 ALA HB2 H 1 1.35 0.02 . 1 . . . . . . . . 4793 1 1159 . 1 1 124 124 ALA HB3 H 1 1.35 0.02 . 1 . . . . . . . . 4793 1 1160 . 1 1 124 124 ALA CA C 13 54.9 0.1 . 1 . . . . . . . . 4793 1 1161 . 1 1 124 124 ALA CB C 13 18.7 0.1 . 1 . . . . . . . . 4793 1 1162 . 1 1 124 124 ALA N N 15 120.4 0.05 . 1 . . . . . . . . 4793 1 1163 . 1 1 125 125 LEU H H 1 7.78 0.02 . 1 . . . . . . . . 4793 1 1164 . 1 1 125 125 LEU HA H 1 3.87 0.02 . 1 . . . . . . . . 4793 1 1165 . 1 1 125 125 LEU HB2 H 1 1.27 0.02 . 2 . . . . . . . . 4793 1 1166 . 1 1 125 125 LEU HB3 H 1 1.89 0.02 . 2 . . . . . . . . 4793 1 1167 . 1 1 125 125 LEU HG H 1 1.68 0.02 . 1 . . . . . . . . 4793 1 1168 . 1 1 125 125 LEU HD11 H 1 0.68 0.02 . 1 . . . . . . . . 4793 1 1169 . 1 1 125 125 LEU HD12 H 1 0.68 0.02 . 1 . . . . . . . . 4793 1 1170 . 1 1 125 125 LEU HD13 H 1 0.68 0.02 . 1 . . . . . . . . 4793 1 1171 . 1 1 125 125 LEU HD21 H 1 0.68 0.02 . 1 . . . . . . . . 4793 1 1172 . 1 1 125 125 LEU HD22 H 1 0.68 0.02 . 1 . . . . . . . . 4793 1 1173 . 1 1 125 125 LEU HD23 H 1 0.68 0.02 . 1 . . . . . . . . 4793 1 1174 . 1 1 125 125 LEU CA C 13 58.0 0.1 . 1 . . . . . . . . 4793 1 1175 . 1 1 125 125 LEU CB C 13 42.0 0.1 . 1 . . . . . . . . 4793 1 1176 . 1 1 125 125 LEU CG C 13 27.8 0.1 . 1 . . . . . . . . 4793 1 1177 . 1 1 125 125 LEU CD1 C 13 24.3 0.1 . 2 . . . . . . . . 4793 1 1178 . 1 1 125 125 LEU CD2 C 13 25.8 0.1 . 2 . . . . . . . . 4793 1 1179 . 1 1 125 125 LEU N N 15 118.5 0.05 . 1 . . . . . . . . 4793 1 1180 . 1 1 126 126 GLU H H 1 8.50 0.02 . 1 . . . . . . . . 4793 1 1181 . 1 1 126 126 GLU HA H 1 3.87 0.02 . 1 . . . . . . . . 4793 1 1182 . 1 1 126 126 GLU HB2 H 1 2.02 0.02 . 2 . . . . . . . . 4793 1 1183 . 1 1 126 126 GLU HB3 H 1 2.12 0.02 . 2 . . . . . . . . 4793 1 1184 . 1 1 126 126 GLU HG2 H 1 2.60 0.02 . 2 . . . . . . . . 4793 1 1185 . 1 1 126 126 GLU CA C 13 60.2 0.1 . 1 . . . . . . . . 4793 1 1186 . 1 1 126 126 GLU CB C 13 29.2 0.1 . 1 . . . . . . . . 4793 1 1187 . 1 1 126 126 GLU N N 15 116.9 0.05 . 1 . . . . . . . . 4793 1 1188 . 1 1 127 127 ASP H H 1 8.24 0.02 . 1 . . . . . . . . 4793 1 1189 . 1 1 127 127 ASP N N 15 118.5 0.05 . 1 . . . . . . . . 4793 1 1190 . 1 1 128 128 ALA H H 1 7.80 0.02 . 1 . . . . . . . . 4793 1 1191 . 1 1 128 128 ALA HA H 1 4.22 0.02 . 1 . . . . . . . . 4793 1 1192 . 1 1 128 128 ALA HB1 H 1 1.47 0.02 . 1 . . . . . . . . 4793 1 1193 . 1 1 128 128 ALA HB2 H 1 1.47 0.02 . 1 . . . . . . . . 4793 1 1194 . 1 1 128 128 ALA HB3 H 1 1.47 0.02 . 1 . . . . . . . . 4793 1 1195 . 1 1 128 128 ALA C C 13 178.7 0.1 . 1 . . . . . . . . 4793 1 1196 . 1 1 128 128 ALA CA C 13 54.1 0.1 . 1 . . . . . . . . 4793 1 1197 . 1 1 128 128 ALA CB C 13 18.3 0.1 . 1 . . . . . . . . 4793 1 1198 . 1 1 128 128 ALA N N 15 120.4 0.05 . 1 . . . . . . . . 4793 1 1199 . 1 1 129 129 LEU H H 1 7.56 0.02 . 1 . . . . . . . . 4793 1 1200 . 1 1 129 129 LEU CA C 13 54.8 0.1 . 1 . . . . . . . . 4793 1 1201 . 1 1 129 129 LEU CB C 13 42.4 0.1 . 1 . . . . . . . . 4793 1 1202 . 1 1 129 129 LEU N N 15 115.6 0.05 . 1 . . . . . . . . 4793 1 1203 . 1 1 130 130 ASP H H 1 7.88 0.02 . 1 . . . . . . . . 4793 1 1204 . 1 1 130 130 ASP HA H 1 4.67 0.02 . 1 . . . . . . . . 4793 1 1205 . 1 1 130 130 ASP C C 13 175.9 0.1 . 1 . . . . . . . . 4793 1 1206 . 1 1 130 130 ASP CA C 13 54.8 0.1 . 1 . . . . . . . . 4793 1 1207 . 1 1 130 130 ASP CB C 13 40.8 0.1 . 1 . . . . . . . . 4793 1 1208 . 1 1 130 130 ASP N N 15 120.2 0.05 . 1 . . . . . . . . 4793 1 1209 . 1 1 131 131 VAL H H 1 7.87 0.02 . 1 . . . . . . . . 4793 1 1210 . 1 1 131 131 VAL HA H 1 4.21 0.02 . 1 . . . . . . . . 4793 1 1211 . 1 1 131 131 VAL CA C 13 62.4 0.1 . 1 . . . . . . . . 4793 1 1212 . 1 1 131 131 VAL CB C 13 32.8 0.1 . 1 . . . . . . . . 4793 1 1213 . 1 1 131 131 VAL N N 15 117.9 0.05 . 1 . . . . . . . . 4793 1 1214 . 1 1 132 132 ILE H H 1 7.66 0.02 . 1 . . . . . . . . 4793 1 1215 . 1 1 132 132 ILE CA C 13 62.8 0.1 . 1 . . . . . . . . 4793 1 1216 . 1 1 132 132 ILE CB C 13 39.6 0.1 . 1 . . . . . . . . 4793 1 1217 . 1 1 132 132 ILE N N 15 127.8 0.05 . 1 . . . . . . . . 4793 1 stop_ save_