data_5022 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5022 _Entry.Title ; Converting a DNA Damage Checkpoint Effector (UmuD2C) into a Lesion Bypass Polymerase (UmuD'2C) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-05-21 _Entry.Accession_date 2001-05-21 _Entry.Last_release_date 2003-01-07 _Entry.Original_release_date 2003-01-07 _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 A. Ferentz . E. . 5022 2 G. Walker . C. . 5022 3 G. Wagner . . . 5022 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5022 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 583 5022 '13C chemical shifts' 290 5022 '15N chemical shifts' 106 5022 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 . . 2003-01-07 2001-05-21 original author . 5022 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5022 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21376075 _Citation.DOI . _Citation.PubMed_ID 11483531 _Citation.Full_citation . _Citation.Title ; Converting a DNA Damage Checkpoint Effector (UmuD2C) into a Lesion Bypass Polymerase (UmuD'2C) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 15 _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 4287 _Citation.Page_last 4298 _Citation.Year 2001 _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 A. Ferentz . E. . 5022 1 2 G. Walker . C. . 5022 1 3 G. Wagner . . . 5022 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SOS response' 5022 1 'SOS mutagenesis' 5022 1 'DNA repair' 5022 1 'DNA polymerase V' 5022 1 'DNA polymerase accessory protein' 5022 1 'LexA repressor' 5022 1 'lambda CI' 5022 1 'signal peptidase' 5022 1 'serine-lysine dyad' 5022 1 'autocatalytic cleavage' 5022 1 'serine protease' 5022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_UMUD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_UMUD _Assembly.Entry_ID 5022 _Assembly.ID 1 _Assembly.Name 'UMUD PROTEIN' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5022 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 'UMUD PROTEIN, chain A' 1 $UMUD . . . native . . 1 . . 5022 1 2 'UMUD PROTEIN, chain B' 1 $UMUD . . . native . . 1 . . 5022 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1I4V . . . . . . 5022 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'UMUD PROTEIN' system 5022 1 UMUD abbreviation 5022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UMUD _Entity.Sf_category entity _Entity.Sf_framecode UMUD _Entity.Entry_ID 5022 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'UMUD PROTEIN' _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 ; AFPSPAADYVEQRIDLNQLL IQHPSATYFVKASGDSMIDG GISDGDLLIVDSAITASHGD IVIAAVDGEFTVKKLQLRPT VQLIPMNSAYSPITISSEDT LDVFGVVIHVVKAMR ; _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 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1AY9 . "Wild-Type Umud' From E. Coli" . . . . . 93.91 108 100.00 100.00 1.54e-69 . . . . 5022 1 2 no PDB 1I4V . "Solution Structure Of The Umud' Homodimer" . . . . . 100.00 115 100.00 100.00 3.96e-75 . . . . 5022 1 3 no PDB 1UMU . "Structure Determination Of Umud' By Mad Phasing Of The Selenomethionyl Protein" . . . . . 98.26 116 97.35 97.35 2.21e-70 . . . . 5022 1 4 no DBJ BAA36030 . "DNA polymerase V, subunit D [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 5 no DBJ BAB35101 . "UmuD protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 6 no DBJ BAG76755 . "mutagenesis and repair protein UmuD [Escherichia coli SE11]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 7 no DBJ BAI24995 . "DNA polymerase V subunit D [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 8 no DBJ BAI30119 . "DNA polymerase V subunit D [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 9 no EMBL CAP75718 . "Protein umuD [Escherichia coli LF82]" . . . . . 100.00 139 98.26 98.26 2.32e-73 . . . . 5022 1 10 no EMBL CAQ31685 . "SOS mutagenesis; error-prone repair; processed to UmuD'; forms complex with UmuC, subunit of DNA polymerase V [Escherichia coli" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 11 no EMBL CAQ98062 . "DNA polymerase V, subunit D [Escherichia coli IAI1]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 12 no EMBL CAR02572 . "DNA polymerase V, subunit D [Escherichia coli S88]" . . . . . 100.00 139 98.26 98.26 2.32e-73 . . . . 5022 1 13 no EMBL CAR07525 . "DNA polymerase V, subunit D [Escherichia coli ED1a]" . . . . . 100.00 139 98.26 99.13 7.23e-74 . . . . 5022 1 14 no GB AAA24728 . "UmuD protein [Escherichia coli]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 15 no GB AAA98073 . "umuD [Escherichia coli]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 16 no GB AAC74267 . "translesion error-prone DNA polymerase V subunit; RecA-activated auto-protease [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 17 no GB AAG56034 . "SOS mutagenesis; error-prone repair; processed to UmuD'; forms complex with UmuC [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 18 no GB AAN42787 . "mutagenesis and repair protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 19 no REF NP_287422 . "DNA polymerase V subunit UmuD [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 20 no REF NP_309705 . "DNA polymerase V subunit UmuD [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 21 no REF NP_415701 . "translesion error-prone DNA polymerase V subunit; RecA-activated auto-protease [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 22 no REF NP_707080 . "DNA polymerase V subunit UmuD [Shigella flexneri 2a str. 301]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 23 no REF NP_753536 . "DNA polymerase V subunit UmuD [Escherichia coli CFT073]" . . . . . 100.00 139 98.26 98.26 2.32e-73 . . . . 5022 1 24 no SP P0AG11 . "RecName: Full=Protein UmuD; Contains: RecName: Full=Protein UmuD' [Escherichia coli K-12]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 25 no SP P0AG12 . "RecName: Full=Protein UmuD; Contains: RecName: Full=Protein UmuD' [Escherichia coli O157:H7]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 26 no SP P0AG13 . "RecName: Full=Protein UmuD; Contains: RecName: Full=Protein UmuD' [Shigella flexneri]" . . . . . 100.00 139 99.13 99.13 4.58e-74 . . . . 5022 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'UMUD PROTEIN' common 5022 1 UMUD abbreviation 5022 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 25 ALA . 5022 1 2 26 PHE . 5022 1 3 27 PRO . 5022 1 4 28 SER . 5022 1 5 29 PRO . 5022 1 6 30 ALA . 5022 1 7 31 ALA . 5022 1 8 32 ASP . 5022 1 9 33 TYR . 5022 1 10 34 VAL . 5022 1 11 35 GLU . 5022 1 12 36 GLN . 5022 1 13 37 ARG . 5022 1 14 38 ILE . 5022 1 15 39 ASP . 5022 1 16 40 LEU . 5022 1 17 41 ASN . 5022 1 18 42 GLN . 5022 1 19 43 LEU . 5022 1 20 44 LEU . 5022 1 21 45 ILE . 5022 1 22 46 GLN . 5022 1 23 47 HIS . 5022 1 24 48 PRO . 5022 1 25 49 SER . 5022 1 26 50 ALA . 5022 1 27 51 THR . 5022 1 28 52 TYR . 5022 1 29 53 PHE . 5022 1 30 54 VAL . 5022 1 31 55 LYS . 5022 1 32 56 ALA . 5022 1 33 57 SER . 5022 1 34 58 GLY . 5022 1 35 59 ASP . 5022 1 36 60 SER . 5022 1 37 61 MET . 5022 1 38 62 ILE . 5022 1 39 63 ASP . 5022 1 40 64 GLY . 5022 1 41 65 GLY . 5022 1 42 66 ILE . 5022 1 43 67 SER . 5022 1 44 68 ASP . 5022 1 45 69 GLY . 5022 1 46 70 ASP . 5022 1 47 71 LEU . 5022 1 48 72 LEU . 5022 1 49 73 ILE . 5022 1 50 74 VAL . 5022 1 51 75 ASP . 5022 1 52 76 SER . 5022 1 53 77 ALA . 5022 1 54 78 ILE . 5022 1 55 79 THR . 5022 1 56 80 ALA . 5022 1 57 81 SER . 5022 1 58 82 HIS . 5022 1 59 83 GLY . 5022 1 60 84 ASP . 5022 1 61 85 ILE . 5022 1 62 86 VAL . 5022 1 63 87 ILE . 5022 1 64 88 ALA . 5022 1 65 89 ALA . 5022 1 66 90 VAL . 5022 1 67 91 ASP . 5022 1 68 92 GLY . 5022 1 69 93 GLU . 5022 1 70 94 PHE . 5022 1 71 95 THR . 5022 1 72 96 VAL . 5022 1 73 97 LYS . 5022 1 74 98 LYS . 5022 1 75 99 LEU . 5022 1 76 100 GLN . 5022 1 77 101 LEU . 5022 1 78 102 ARG . 5022 1 79 103 PRO . 5022 1 80 104 THR . 5022 1 81 105 VAL . 5022 1 82 106 GLN . 5022 1 83 107 LEU . 5022 1 84 108 ILE . 5022 1 85 109 PRO . 5022 1 86 110 MET . 5022 1 87 111 ASN . 5022 1 88 112 SER . 5022 1 89 113 ALA . 5022 1 90 114 TYR . 5022 1 91 115 SER . 5022 1 92 116 PRO . 5022 1 93 117 ILE . 5022 1 94 118 THR . 5022 1 95 119 ILE . 5022 1 96 120 SER . 5022 1 97 121 SER . 5022 1 98 122 GLU . 5022 1 99 123 ASP . 5022 1 100 124 THR . 5022 1 101 125 LEU . 5022 1 102 126 ASP . 5022 1 103 127 VAL . 5022 1 104 128 PHE . 5022 1 105 129 GLY . 5022 1 106 130 VAL . 5022 1 107 131 VAL . 5022 1 108 132 ILE . 5022 1 109 133 HIS . 5022 1 110 134 VAL . 5022 1 111 135 VAL . 5022 1 112 136 LYS . 5022 1 113 137 ALA . 5022 1 114 138 MET . 5022 1 115 139 ARG . 5022 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 . ALA 1 1 5022 1 . PHE 2 2 5022 1 . PRO 3 3 5022 1 . SER 4 4 5022 1 . PRO 5 5 5022 1 . ALA 6 6 5022 1 . ALA 7 7 5022 1 . ASP 8 8 5022 1 . TYR 9 9 5022 1 . VAL 10 10 5022 1 . GLU 11 11 5022 1 . GLN 12 12 5022 1 . ARG 13 13 5022 1 . ILE 14 14 5022 1 . ASP 15 15 5022 1 . LEU 16 16 5022 1 . ASN 17 17 5022 1 . GLN 18 18 5022 1 . LEU 19 19 5022 1 . LEU 20 20 5022 1 . ILE 21 21 5022 1 . GLN 22 22 5022 1 . HIS 23 23 5022 1 . PRO 24 24 5022 1 . SER 25 25 5022 1 . ALA 26 26 5022 1 . THR 27 27 5022 1 . TYR 28 28 5022 1 . PHE 29 29 5022 1 . VAL 30 30 5022 1 . LYS 31 31 5022 1 . ALA 32 32 5022 1 . SER 33 33 5022 1 . GLY 34 34 5022 1 . ASP 35 35 5022 1 . SER 36 36 5022 1 . MET 37 37 5022 1 . ILE 38 38 5022 1 . ASP 39 39 5022 1 . GLY 40 40 5022 1 . GLY 41 41 5022 1 . ILE 42 42 5022 1 . SER 43 43 5022 1 . ASP 44 44 5022 1 . GLY 45 45 5022 1 . ASP 46 46 5022 1 . LEU 47 47 5022 1 . LEU 48 48 5022 1 . ILE 49 49 5022 1 . VAL 50 50 5022 1 . ASP 51 51 5022 1 . SER 52 52 5022 1 . ALA 53 53 5022 1 . ILE 54 54 5022 1 . THR 55 55 5022 1 . ALA 56 56 5022 1 . SER 57 57 5022 1 . HIS 58 58 5022 1 . GLY 59 59 5022 1 . ASP 60 60 5022 1 . ILE 61 61 5022 1 . VAL 62 62 5022 1 . ILE 63 63 5022 1 . ALA 64 64 5022 1 . ALA 65 65 5022 1 . VAL 66 66 5022 1 . ASP 67 67 5022 1 . GLY 68 68 5022 1 . GLU 69 69 5022 1 . PHE 70 70 5022 1 . THR 71 71 5022 1 . VAL 72 72 5022 1 . LYS 73 73 5022 1 . LYS 74 74 5022 1 . LEU 75 75 5022 1 . GLN 76 76 5022 1 . LEU 77 77 5022 1 . ARG 78 78 5022 1 . PRO 79 79 5022 1 . THR 80 80 5022 1 . VAL 81 81 5022 1 . GLN 82 82 5022 1 . LEU 83 83 5022 1 . ILE 84 84 5022 1 . PRO 85 85 5022 1 . MET 86 86 5022 1 . ASN 87 87 5022 1 . SER 88 88 5022 1 . ALA 89 89 5022 1 . TYR 90 90 5022 1 . SER 91 91 5022 1 . PRO 92 92 5022 1 . ILE 93 93 5022 1 . THR 94 94 5022 1 . ILE 95 95 5022 1 . SER 96 96 5022 1 . SER 97 97 5022 1 . GLU 98 98 5022 1 . ASP 99 99 5022 1 . THR 100 100 5022 1 . LEU 101 101 5022 1 . ASP 102 102 5022 1 . VAL 103 103 5022 1 . PHE 104 104 5022 1 . GLY 105 105 5022 1 . VAL 106 106 5022 1 . VAL 107 107 5022 1 . ILE 108 108 5022 1 . HIS 109 109 5022 1 . VAL 110 110 5022 1 . VAL 111 111 5022 1 . LYS 112 112 5022 1 . ALA 113 113 5022 1 . MET 114 114 5022 1 . ARG 115 115 5022 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 5022 _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 $UMUD . 562 . . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5022 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 5022 _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 $UMUD . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5022 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5022 _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 'UMUD PROTEIN' [U-15N] . . 1 $UMUD . . 0.9 . . mM . . . . 5022 1 2 NaCl . . . . . . . 150 . . mM . . . . 5022 1 3 phosphate . . . . . . . 10 . . mM . . . . 5022 1 4 DTT . . . . . . . 1 . . mM . . . . 5022 1 5 EDTA . . . . . . . 0.1 . . mM . . . . 5022 1 6 H2O . . . . . . . 95 . . % . . . . 5022 1 7 D2O . . . . . . . 5 . . % . . . . 5022 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5022 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'UMUD PROTEIN' '[U-15N; U-13C]' . . 1 $UMUD . . 1.3 . . mM . . . . 5022 2 2 NaCl . . . . . . . 150 . . mM . . . . 5022 2 3 phosphate . . . . . . . 20 . . mM . . . . 5022 2 4 DTT . . . . . . . 1 . . mM . . . . 5022 2 5 EDTA . . . . . . . 0.1 . . mM . . . . 5022 2 6 H2O . . . . . . . 95 . . % . . . . 5022 2 7 D2O . . . . . . . 5 . . % . . . . 5022 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5022 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'UMUD PROTEIN' . . . 1 $UMUD . . 1.5 . . mM . . . . 5022 3 2 NaCl . . . . . . . 150 . . mM . . . . 5022 3 3 phosphate . . . . . . . 10 . . mM . . . . 5022 3 4 DTT . . . . . . . 1 . . mM . . . . 5022 3 5 EDTA . . . . . . . 0.1 . . mM . . . . 5022 3 6 H2O . . . . . . . 95 . . % . . . . 5022 3 7 D2O . . . . . . . 5 . . % . . . . 5022 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 5022 _Sample.ID 4 _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 'UMUD PROTEIN' . . . 1 $UMUD . . 1.4 . . mM . . . . 5022 4 2 NaCl . . . . . . . 150 . . mM . . . . 5022 4 3 phosphate . . . . . . . 10 . . mM . . . . 5022 4 4 DTT . . . . . . . 1 . . mM . . . . 5022 4 5 EDTA . . . . . . . 0.1 . . mM . . . . 5022 4 6 D2O . . . . . . . 100 . . % . . . . 5022 4 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 5022 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . n/a 5022 1 temperature 303 . K 5022 1 'ionic strength' 160 . mM 5022 1 pressure 1 . atm 5022 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5022 _Software.ID 1 _Software.Name FELIX _Software.Version 97.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5022 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5022 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.9 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5022 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5022 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5022 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5022 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VXR _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5022 _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 Varian VXR . 500 . . . 5022 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 5022 _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 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5022 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5022 1 3 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5022 1 4 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5022 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 5022 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 5022 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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 5022 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5022 _NMR_spec_expt.ID 4 _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_ #################### # 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 5022 _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 TSP 'methyl protons' . . . . ppm . . . . . . . . . . . . . 5022 1 N 15 TSP 'methyl protons' . . . . ppm . . . . . . . . . . . . . 5022 1 C 13 TSP 'methyl protons' . . . . ppm . . . . . . . . . . . . . 5022 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 5022 _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 $sample_1 . 5022 1 . . 2 $sample_2 . 5022 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 PRO CA C 13 62.882 0.2 . . . . . . . . . . 5022 1 2 . 1 1 3 3 PRO HA H 1 4.512 0.02 . . . . . . . . . . 5022 1 3 . 1 1 3 3 PRO CB C 13 31.314 0.2 . . . . . . . . . . 5022 1 4 . 1 1 3 3 PRO HB2 H 1 1.875 0.02 . . . . . . . . . . 5022 1 5 . 1 1 3 3 PRO HB3 H 1 2.199 0.02 . . . . . . . . . . 5022 1 6 . 1 1 4 4 SER N N 15 117.868 0.2 . . . . . . . . . . 5022 1 7 . 1 1 4 4 SER H H 1 8.301 0.02 . . . . . . . . . . 5022 1 8 . 1 1 4 4 SER HA H 1 4.790 0.02 . . . . . . . . . . 5022 1 9 . 1 1 4 4 SER HB2 H 1 3.926 0.02 . . . . . . . . . . 5022 1 10 . 1 1 5 5 PRO HA H 1 4.421 0.02 . . . . . . . . . . 5022 1 11 . 1 1 6 6 ALA N N 15 123.083 0.2 . . . . . . . . . . 5022 1 12 . 1 1 6 6 ALA H H 1 8.050 0.02 . . . . . . . . . . 5022 1 13 . 1 1 6 6 ALA CA C 13 52.256 0.2 . . . . . . . . . . 5022 1 14 . 1 1 6 6 ALA HA H 1 4.248 0.02 . . . . . . . . . . 5022 1 15 . 1 1 6 6 ALA HB1 H 1 1.315 0.02 . . . . . . . . . . 5022 1 16 . 1 1 6 6 ALA HB2 H 1 1.315 0.02 . . . . . . . . . . 5022 1 17 . 1 1 6 6 ALA HB3 H 1 1.315 0.02 . . . . . . . . . . 5022 1 18 . 1 1 6 6 ALA CB C 13 18.937 0.2 . . . . . . . . . . 5022 1 19 . 1 1 7 7 ALA N N 15 122.579 0.2 . . . . . . . . . . 5022 1 20 . 1 1 7 7 ALA H H 1 8.045 0.02 . . . . . . . . . . 5022 1 21 . 1 1 7 7 ALA CA C 13 52.764 0.2 . . . . . . . . . . 5022 1 22 . 1 1 7 7 ALA HA H 1 4.260 0.02 . . . . . . . . . . 5022 1 23 . 1 1 7 7 ALA HB1 H 1 1.375 0.02 . . . . . . . . . . 5022 1 24 . 1 1 7 7 ALA HB2 H 1 1.375 0.02 . . . . . . . . . . 5022 1 25 . 1 1 7 7 ALA HB3 H 1 1.375 0.02 . . . . . . . . . . 5022 1 26 . 1 1 7 7 ALA CB C 13 18.949 0.2 . . . . . . . . . . 5022 1 27 . 1 1 8 8 ASP N N 15 118.073 0.2 . . . . . . . . . . 5022 1 28 . 1 1 8 8 ASP H H 1 8.166 0.02 . . . . . . . . . . 5022 1 29 . 1 1 8 8 ASP CA C 13 54.507 0.2 . . . . . . . . . . 5022 1 30 . 1 1 8 8 ASP HA H 1 4.574 0.02 . . . . . . . . . . 5022 1 31 . 1 1 8 8 ASP CB C 13 40.477 0.2 . . . . . . . . . . 5022 1 32 . 1 1 8 8 ASP HB2 H 1 2.613 0.02 . . . . . . . . . . 5022 1 33 . 1 1 9 9 TYR N N 15 119.589 0.2 . . . . . . . . . . 5022 1 34 . 1 1 9 9 TYR H H 1 7.877 0.02 . . . . . . . . . . 5022 1 35 . 1 1 9 9 TYR CA C 13 58.258 0.2 . . . . . . . . . . 5022 1 36 . 1 1 9 9 TYR HA H 1 4.583 0.02 . . . . . . . . . . 5022 1 37 . 1 1 9 9 TYR CB C 13 38.633 0.2 . . . . . . . . . . 5022 1 38 . 1 1 9 9 TYR HB2 H 1 3.000 0.02 . . . . . . . . . . 5022 1 39 . 1 1 9 9 TYR HD1 H 1 7.040 0.02 . . . . . . . . . . 5022 1 40 . 1 1 10 10 VAL N N 15 119.533 0.2 . . . . . . . . . . 5022 1 41 . 1 1 10 10 VAL H H 1 7.717 0.02 . . . . . . . . . . 5022 1 42 . 1 1 10 10 VAL CA C 13 61.976 0.2 . . . . . . . . . . 5022 1 43 . 1 1 10 10 VAL HA H 1 4.238 0.02 . . . . . . . . . . 5022 1 44 . 1 1 10 10 VAL CB C 13 32.529 0.2 . . . . . . . . . . 5022 1 45 . 1 1 10 10 VAL HB H 1 2.080 0.02 . . . . . . . . . . 5022 1 46 . 1 1 10 10 VAL CG1 C 13 21.065 0.2 . . . . . . . . . . 5022 1 47 . 1 1 10 10 VAL HG11 H 1 0.829 0.02 . . . . . . . . . . 5022 1 48 . 1 1 10 10 VAL HG12 H 1 0.829 0.02 . . . . . . . . . . 5022 1 49 . 1 1 10 10 VAL HG13 H 1 0.829 0.02 . . . . . . . . . . 5022 1 50 . 1 1 11 11 GLU N N 15 123.924 0.2 . . . . . . . . . . 5022 1 51 . 1 1 11 11 GLU H H 1 8.556 0.02 . . . . . . . . . . 5022 1 52 . 1 1 11 11 GLU CA C 13 55.902 0.2 . . . . . . . . . . 5022 1 53 . 1 1 11 11 GLU HA H 1 4.569 0.02 . . . . . . . . . . 5022 1 54 . 1 1 11 11 GLU CB C 13 30.704 0.2 . . . . . . . . . . 5022 1 55 . 1 1 11 11 GLU HB2 H 1 2.216 0.02 . . . . . . . . . . 5022 1 56 . 1 1 12 12 GLN N N 15 120.793 0.2 . . . . . . . . . . 5022 1 57 . 1 1 12 12 GLN H H 1 8.443 0.02 . . . . . . . . . . 5022 1 58 . 1 1 12 12 GLN CA C 13 55.861 0.2 . . . . . . . . . . 5022 1 59 . 1 1 12 12 GLN HA H 1 4.529 0.02 . . . . . . . . . . 5022 1 60 . 1 1 12 12 GLN CB C 13 30.727 0.2 . . . . . . . . . . 5022 1 61 . 1 1 12 12 GLN HB2 H 1 2.049 0.02 . . . . . . . . . . 5022 1 62 . 1 1 12 12 GLN HB3 H 1 2.211 0.02 . . . . . . . . . . 5022 1 63 . 1 1 12 12 GLN CG C 13 34.587 0.2 . . . . . . . . . . 5022 1 64 . 1 1 12 12 GLN HG2 H 1 2.403 0.02 . . . . . . . . . . 5022 1 65 . 1 1 13 13 ARG N N 15 121.403 0.2 . . . . . . . . . . 5022 1 66 . 1 1 13 13 ARG H H 1 8.550 0.02 . . . . . . . . . . 5022 1 67 . 1 1 13 13 ARG CA C 13 56.015 0.2 . . . . . . . . . . 5022 1 68 . 1 1 13 13 ARG HA H 1 4.562 0.02 . . . . . . . . . . 5022 1 69 . 1 1 13 13 ARG CB C 13 29.184 0.2 . . . . . . . . . . 5022 1 70 . 1 1 13 13 ARG HB2 H 1 1.816 0.02 . . . . . . . . . . 5022 1 71 . 1 1 13 13 ARG HG2 H 1 1.607 0.02 . . . . . . . . . . 5022 1 72 . 1 1 13 13 ARG CD C 13 43.105 0.2 . . . . . . . . . . 5022 1 73 . 1 1 13 13 ARG HD2 H 1 3.195 0.02 . . . . . . . . . . 5022 1 74 . 1 1 14 14 ILE N N 15 122.447 0.2 . . . . . . . . . . 5022 1 75 . 1 1 14 14 ILE H H 1 7.284 0.02 . . . . . . . . . . 5022 1 76 . 1 1 14 14 ILE CA C 13 59.789 0.2 . . . . . . . . . . 5022 1 77 . 1 1 14 14 ILE HA H 1 4.194 0.02 . . . . . . . . . . 5022 1 78 . 1 1 14 14 ILE CB C 13 39.249 0.2 . . . . . . . . . . 5022 1 79 . 1 1 14 14 ILE HG21 H 1 0.513 0.02 . . . . . . . . . . 5022 1 80 . 1 1 14 14 ILE HG22 H 1 0.513 0.02 . . . . . . . . . . 5022 1 81 . 1 1 14 14 ILE HG23 H 1 0.513 0.02 . . . . . . . . . . 5022 1 82 . 1 1 14 14 ILE CG2 C 13 17.099 0.2 . . . . . . . . . . 5022 1 83 . 1 1 14 14 ILE HG12 H 1 1.216 0.02 . . . . . . . . . . 5022 1 84 . 1 1 14 14 ILE HD11 H 1 0.789 0.02 . . . . . . . . . . 5022 1 85 . 1 1 14 14 ILE HD12 H 1 0.789 0.02 . . . . . . . . . . 5022 1 86 . 1 1 14 14 ILE HD13 H 1 0.789 0.02 . . . . . . . . . . 5022 1 87 . 1 1 15 15 ASP N N 15 125.241 0.2 . . . . . . . . . . 5022 1 88 . 1 1 15 15 ASP H H 1 8.296 0.02 . . . . . . . . . . 5022 1 89 . 1 1 15 15 ASP CA C 13 52.390 0.2 . . . . . . . . . . 5022 1 90 . 1 1 15 15 ASP HA H 1 4.754 0.02 . . . . . . . . . . 5022 1 91 . 1 1 15 15 ASP CB C 13 40.677 0.2 . . . . . . . . . . 5022 1 92 . 1 1 15 15 ASP HB2 H 1 2.923 0.02 . . . . . . . . . . 5022 1 93 . 1 1 15 15 ASP HB3 H 1 2.688 0.02 . . . . . . . . . . 5022 1 94 . 1 1 16 16 LEU N N 15 128.278 0.2 . . . . . . . . . . 5022 1 95 . 1 1 16 16 LEU H H 1 9.382 0.02 . . . . . . . . . . 5022 1 96 . 1 1 16 16 LEU CA C 13 53.143 0.2 . . . . . . . . . . 5022 1 97 . 1 1 16 16 LEU HA H 1 3.776 0.02 . . . . . . . . . . 5022 1 98 . 1 1 16 16 LEU CB C 13 42.842 0.2 . . . . . . . . . . 5022 1 99 . 1 1 16 16 LEU HB2 H 1 1.571 0.02 . . . . . . . . . . 5022 1 100 . 1 1 16 16 LEU CG C 13 26.860 0.2 . . . . . . . . . . 5022 1 101 . 1 1 16 16 LEU HG H 1 1.678 0.02 . . . . . . . . . . 5022 1 102 . 1 1 16 16 LEU HD11 H 1 0.562 0.02 . . . . . . . . . . 5022 1 103 . 1 1 16 16 LEU HD12 H 1 0.562 0.02 . . . . . . . . . . 5022 1 104 . 1 1 16 16 LEU HD13 H 1 0.562 0.02 . . . . . . . . . . 5022 1 105 . 1 1 16 16 LEU HD21 H 1 0.827 0.02 . . . . . . . . . . 5022 1 106 . 1 1 16 16 LEU HD22 H 1 0.827 0.02 . . . . . . . . . . 5022 1 107 . 1 1 16 16 LEU HD23 H 1 0.827 0.02 . . . . . . . . . . 5022 1 108 . 1 1 16 16 LEU CD1 C 13 22.738 0.2 . . . . . . . . . . 5022 1 109 . 1 1 16 16 LEU CD2 C 13 26.646 0.2 . . . . . . . . . . 5022 1 110 . 1 1 17 17 ASN N N 15 115.506 0.2 . . . . . . . . . . 5022 1 111 . 1 1 17 17 ASN H H 1 8.255 0.02 . . . . . . . . . . 5022 1 112 . 1 1 17 17 ASN CA C 13 56.170 0.2 . . . . . . . . . . 5022 1 113 . 1 1 17 17 ASN HA H 1 4.426 0.02 . . . . . . . . . . 5022 1 114 . 1 1 17 17 ASN CB C 13 38.109 0.2 . . . . . . . . . . 5022 1 115 . 1 1 17 17 ASN HB2 H 1 2.805 0.02 . . . . . . . . . . 5022 1 116 . 1 1 17 17 ASN HB3 H 1 3.072 0.02 . . . . . . . . . . 5022 1 117 . 1 1 18 18 GLN N N 15 117.561 0.2 . . . . . . . . . . 5022 1 118 . 1 1 18 18 GLN H H 1 7.097 0.02 . . . . . . . . . . 5022 1 119 . 1 1 18 18 GLN CA C 13 57.097 0.2 . . . . . . . . . . 5022 1 120 . 1 1 18 18 GLN HA H 1 4.179 0.02 . . . . . . . . . . 5022 1 121 . 1 1 18 18 GLN CB C 13 28.928 0.2 . . . . . . . . . . 5022 1 122 . 1 1 18 18 GLN HB2 H 1 2.211 0.02 . . . . . . . . . . 5022 1 123 . 1 1 18 18 GLN HB3 H 1 2.040 0.02 . . . . . . . . . . 5022 1 124 . 1 1 18 18 GLN CG C 13 34.436 0.2 . . . . . . . . . . 5022 1 125 . 1 1 18 18 GLN HG2 H 1 2.461 0.02 . . . . . . . . . . 5022 1 126 . 1 1 19 19 LEU N N 15 118.387 0.2 . . . . . . . . . . 5022 1 127 . 1 1 19 19 LEU H H 1 7.743 0.02 . . . . . . . . . . 5022 1 128 . 1 1 19 19 LEU CA C 13 57.307 0.2 . . . . . . . . . . 5022 1 129 . 1 1 19 19 LEU HA H 1 4.103 0.02 . . . . . . . . . . 5022 1 130 . 1 1 19 19 LEU CB C 13 43.657 0.2 . . . . . . . . . . 5022 1 131 . 1 1 19 19 LEU HB2 H 1 2.015 0.02 . . . . . . . . . . 5022 1 132 . 1 1 19 19 LEU CG C 13 27.203 0.2 . . . . . . . . . . 5022 1 133 . 1 1 19 19 LEU HG H 1 1.486 0.02 . . . . . . . . . . 5022 1 134 . 1 1 19 19 LEU HD11 H 1 0.670 0.02 . . . . . . . . . . 5022 1 135 . 1 1 19 19 LEU HD12 H 1 0.670 0.02 . . . . . . . . . . 5022 1 136 . 1 1 19 19 LEU HD13 H 1 0.670 0.02 . . . . . . . . . . 5022 1 137 . 1 1 19 19 LEU HD21 H 1 0.850 0.02 . . . . . . . . . . 5022 1 138 . 1 1 19 19 LEU HD22 H 1 0.850 0.02 . . . . . . . . . . 5022 1 139 . 1 1 19 19 LEU HD23 H 1 0.850 0.02 . . . . . . . . . . 5022 1 140 . 1 1 19 19 LEU CD1 C 13 24.700 0.2 . . . . . . . . . . 5022 1 141 . 1 1 19 19 LEU CD2 C 13 22.861 0.2 . . . . . . . . . . 5022 1 142 . 1 1 20 20 LEU N N 15 113.317 0.2 . . . . . . . . . . 5022 1 143 . 1 1 20 20 LEU H H 1 7.508 0.02 . . . . . . . . . . 5022 1 144 . 1 1 20 20 LEU CA C 13 55.358 0.2 . . . . . . . . . . 5022 1 145 . 1 1 20 20 LEU HA H 1 4.257 0.02 . . . . . . . . . . 5022 1 146 . 1 1 20 20 LEU CB C 13 42.775 0.2 . . . . . . . . . . 5022 1 147 . 1 1 20 20 LEU HB2 H 1 1.168 0.02 . . . . . . . . . . 5022 1 148 . 1 1 20 20 LEU CG C 13 26.256 0.2 . . . . . . . . . . 5022 1 149 . 1 1 20 20 LEU HG H 1 1.501 0.02 . . . . . . . . . . 5022 1 150 . 1 1 20 20 LEU HD11 H 1 0.530 0.02 . . . . . . . . . . 5022 1 151 . 1 1 20 20 LEU HD12 H 1 0.530 0.02 . . . . . . . . . . 5022 1 152 . 1 1 20 20 LEU HD13 H 1 0.530 0.02 . . . . . . . . . . 5022 1 153 . 1 1 20 20 LEU HD21 H 1 0.041 0.02 . . . . . . . . . . 5022 1 154 . 1 1 20 20 LEU HD22 H 1 0.041 0.02 . . . . . . . . . . 5022 1 155 . 1 1 20 20 LEU HD23 H 1 0.041 0.02 . . . . . . . . . . 5022 1 156 . 1 1 20 20 LEU CD1 C 13 25.638 0.2 . . . . . . . . . . 5022 1 157 . 1 1 20 20 LEU CD2 C 13 20.781 0.2 . . . . . . . . . . 5022 1 158 . 1 1 21 21 ILE N N 15 116.851 0.2 . . . . . . . . . . 5022 1 159 . 1 1 21 21 ILE H H 1 7.298 0.02 . . . . . . . . . . 5022 1 160 . 1 1 21 21 ILE CA C 13 60.236 0.2 . . . . . . . . . . 5022 1 161 . 1 1 21 21 ILE HA H 1 4.206 0.02 . . . . . . . . . . 5022 1 162 . 1 1 21 21 ILE CB C 13 37.144 0.2 . . . . . . . . . . 5022 1 163 . 1 1 21 21 ILE HB H 1 2.368 0.02 . . . . . . . . . . 5022 1 164 . 1 1 21 21 ILE HG21 H 1 0.781 0.02 . . . . . . . . . . 5022 1 165 . 1 1 21 21 ILE HG22 H 1 0.781 0.02 . . . . . . . . . . 5022 1 166 . 1 1 21 21 ILE HG23 H 1 0.781 0.02 . . . . . . . . . . 5022 1 167 . 1 1 21 21 ILE CG2 C 13 16.789 0.2 . . . . . . . . . . 5022 1 168 . 1 1 21 21 ILE CG1 C 13 26.849 0.2 . . . . . . . . . . 5022 1 169 . 1 1 21 21 ILE HG12 H 1 1.708 0.02 . . . . . . . . . . 5022 1 170 . 1 1 21 21 ILE HD11 H 1 1.090 0.02 . . . . . . . . . . 5022 1 171 . 1 1 21 21 ILE HD12 H 1 1.090 0.02 . . . . . . . . . . 5022 1 172 . 1 1 21 21 ILE HD13 H 1 1.090 0.02 . . . . . . . . . . 5022 1 173 . 1 1 21 21 ILE CD1 C 13 12.990 0.2 . . . . . . . . . . 5022 1 174 . 1 1 22 22 GLN N N 15 126.714 0.2 . . . . . . . . . . 5022 1 175 . 1 1 22 22 GLN H H 1 8.209 0.02 . . . . . . . . . . 5022 1 176 . 1 1 22 22 GLN CA C 13 56.646 0.2 . . . . . . . . . . 5022 1 177 . 1 1 22 22 GLN HA H 1 4.284 0.02 . . . . . . . . . . 5022 1 178 . 1 1 22 22 GLN CB C 13 30.204 0.2 . . . . . . . . . . 5022 1 179 . 1 1 22 22 GLN HB2 H 1 1.605 0.02 . . . . . . . . . . 5022 1 180 . 1 1 22 22 GLN CG C 13 34.007 0.2 . . . . . . . . . . 5022 1 181 . 1 1 22 22 GLN HG2 H 1 2.196 0.02 . . . . . . . . . . 5022 1 182 . 1 1 23 23 HIS N N 15 117.256 0.2 . . . . . . . . . . 5022 1 183 . 1 1 23 23 HIS H H 1 8.825 0.02 . . . . . . . . . . 5022 1 184 . 1 1 23 23 HIS CA C 13 52.205 0.2 . . . . . . . . . . 5022 1 185 . 1 1 23 23 HIS HA H 1 5.363 0.02 . . . . . . . . . . 5022 1 186 . 1 1 23 23 HIS HB2 H 1 3.302 0.02 . . . . . . . . . . 5022 1 187 . 1 1 25 25 SER CA C 13 60.319 0.2 . . . . . . . . . . 5022 1 188 . 1 1 25 25 SER HA H 1 4.472 0.02 . . . . . . . . . . 5022 1 189 . 1 1 25 25 SER CB C 13 62.731 0.2 . . . . . . . . . . 5022 1 190 . 1 1 25 25 SER HB2 H 1 4.074 0.02 . . . . . . . . . . 5022 1 191 . 1 1 26 26 ALA N N 15 124.844 0.2 . . . . . . . . . . 5022 1 192 . 1 1 26 26 ALA H H 1 7.701 0.02 . . . . . . . . . . 5022 1 193 . 1 1 26 26 ALA CA C 13 50.326 0.2 . . . . . . . . . . 5022 1 194 . 1 1 26 26 ALA HA H 1 4.732 0.02 . . . . . . . . . . 5022 1 195 . 1 1 26 26 ALA HB1 H 1 1.456 0.02 . . . . . . . . . . 5022 1 196 . 1 1 26 26 ALA HB2 H 1 1.456 0.02 . . . . . . . . . . 5022 1 197 . 1 1 26 26 ALA HB3 H 1 1.456 0.02 . . . . . . . . . . 5022 1 198 . 1 1 26 26 ALA CB C 13 21.473 0.2 . . . . . . . . . . 5022 1 199 . 1 1 27 27 THR N N 15 116.465 0.2 . . . . . . . . . . 5022 1 200 . 1 1 27 27 THR H H 1 7.020 0.02 . . . . . . . . . . 5022 1 201 . 1 1 27 27 THR CA C 13 61.980 0.2 . . . . . . . . . . 5022 1 202 . 1 1 27 27 THR HA H 1 5.650 0.02 . . . . . . . . . . 5022 1 203 . 1 1 27 27 THR CB C 13 69.708 0.2 . . . . . . . . . . 5022 1 204 . 1 1 27 27 THR HB H 1 3.830 0.02 . . . . . . . . . . 5022 1 205 . 1 1 27 27 THR HG21 H 1 1.014 0.02 . . . . . . . . . . 5022 1 206 . 1 1 27 27 THR HG22 H 1 1.014 0.02 . . . . . . . . . . 5022 1 207 . 1 1 27 27 THR HG23 H 1 1.014 0.02 . . . . . . . . . . 5022 1 208 . 1 1 27 27 THR CG2 C 13 21.319 0.2 . . . . . . . . . . 5022 1 209 . 1 1 28 28 TYR N N 15 126.411 0.2 . . . . . . . . . . 5022 1 210 . 1 1 28 28 TYR H H 1 9.423 0.02 . . . . . . . . . . 5022 1 211 . 1 1 28 28 TYR CA C 13 56.188 0.2 . . . . . . . . . . 5022 1 212 . 1 1 28 28 TYR HA H 1 4.754 0.02 . . . . . . . . . . 5022 1 213 . 1 1 28 28 TYR CB C 13 41.705 0.2 . . . . . . . . . . 5022 1 214 . 1 1 28 28 TYR HB2 H 1 2.553 0.02 . . . . . . . . . . 5022 1 215 . 1 1 28 28 TYR HE1 H 1 6.753 0.02 . . . . . . . . . . 5022 1 216 . 1 1 29 29 PHE N N 15 120.361 0.2 . . . . . . . . . . 5022 1 217 . 1 1 29 29 PHE H H 1 8.871 0.02 . . . . . . . . . . 5022 1 218 . 1 1 29 29 PHE CA C 13 54.923 0.2 . . . . . . . . . . 5022 1 219 . 1 1 29 29 PHE HA H 1 5.781 0.02 . . . . . . . . . . 5022 1 220 . 1 1 29 29 PHE CB C 13 40.547 0.2 . . . . . . . . . . 5022 1 221 . 1 1 29 29 PHE HB2 H 1 3.008 0.02 . . . . . . . . . . 5022 1 222 . 1 1 29 29 PHE HD1 H 1 7.272 0.02 . . . . . . . . . . 5022 1 223 . 1 1 29 29 PHE HE1 H 1 6.989 0.02 . . . . . . . . . . 5022 1 224 . 1 1 30 30 VAL N N 15 122.952 0.2 . . . . . . . . . . 5022 1 225 . 1 1 30 30 VAL H H 1 8.905 0.02 . . . . . . . . . . 5022 1 226 . 1 1 30 30 VAL CA C 13 60.104 0.2 . . . . . . . . . . 5022 1 227 . 1 1 30 30 VAL HA H 1 4.619 0.02 . . . . . . . . . . 5022 1 228 . 1 1 30 30 VAL CB C 13 36.702 0.2 . . . . . . . . . . 5022 1 229 . 1 1 30 30 VAL HB H 1 1.905 0.02 . . . . . . . . . . 5022 1 230 . 1 1 30 30 VAL HG11 H 1 0.831 0.02 . . . . . . . . . . 5022 1 231 . 1 1 30 30 VAL HG12 H 1 0.831 0.02 . . . . . . . . . . 5022 1 232 . 1 1 30 30 VAL HG13 H 1 0.831 0.02 . . . . . . . . . . 5022 1 233 . 1 1 30 30 VAL CG1 C 13 20.930 0.2 . . . . . . . . . . 5022 1 234 . 1 1 31 31 LYS N N 15 127.633 0.2 . . . . . . . . . . 5022 1 235 . 1 1 31 31 LYS H H 1 8.816 0.02 . . . . . . . . . . 5022 1 236 . 1 1 31 31 LYS CA C 13 54.928 0.2 . . . . . . . . . . 5022 1 237 . 1 1 31 31 LYS HA H 1 5.014 0.02 . . . . . . . . . . 5022 1 238 . 1 1 31 31 LYS CB C 13 32.778 0.2 . . . . . . . . . . 5022 1 239 . 1 1 31 31 LYS HB2 H 1 1.745 0.02 . . . . . . . . . . 5022 1 240 . 1 1 31 31 LYS CG C 13 24.641 0.2 . . . . . . . . . . 5022 1 241 . 1 1 31 31 LYS HG2 H 1 1.485 0.02 . . . . . . . . . . 5022 1 242 . 1 1 31 31 LYS CD C 13 29.305 0.2 . . . . . . . . . . 5022 1 243 . 1 1 31 31 LYS HD2 H 1 1.737 0.02 . . . . . . . . . . 5022 1 244 . 1 1 31 31 LYS CE C 13 41.218 0.2 . . . . . . . . . . 5022 1 245 . 1 1 31 31 LYS HE2 H 1 3.035 0.02 . . . . . . . . . . 5022 1 246 . 1 1 32 32 ALA N N 15 129.416 0.2 . . . . . . . . . . 5022 1 247 . 1 1 32 32 ALA H H 1 9.229 0.02 . . . . . . . . . . 5022 1 248 . 1 1 32 32 ALA CA C 13 52.233 0.2 . . . . . . . . . . 5022 1 249 . 1 1 32 32 ALA HA H 1 4.245 0.02 . . . . . . . . . . 5022 1 250 . 1 1 32 32 ALA HB1 H 1 1.399 0.02 . . . . . . . . . . 5022 1 251 . 1 1 32 32 ALA HB2 H 1 1.399 0.02 . . . . . . . . . . 5022 1 252 . 1 1 32 32 ALA HB3 H 1 1.399 0.02 . . . . . . . . . . 5022 1 253 . 1 1 32 32 ALA CB C 13 19.102 0.2 . . . . . . . . . . 5022 1 254 . 1 1 33 33 SER N N 15 118.624 0.2 . . . . . . . . . . 5022 1 255 . 1 1 33 33 SER H H 1 8.887 0.02 . . . . . . . . . . 5022 1 256 . 1 1 33 33 SER CA C 13 56.183 0.2 . . . . . . . . . . 5022 1 257 . 1 1 33 33 SER HA H 1 5.245 0.02 . . . . . . . . . . 5022 1 258 . 1 1 33 33 SER CB C 13 65.017 0.2 . . . . . . . . . . 5022 1 259 . 1 1 33 33 SER HB2 H 1 3.848 0.02 . . . . . . . . . . 5022 1 260 . 1 1 34 34 GLY N N 15 117.477 0.2 . . . . . . . . . . 5022 1 261 . 1 1 34 34 GLY H H 1 10.120 0.02 . . . . . . . . . . 5022 1 262 . 1 1 34 34 GLY CA C 13 44.973 0.2 . . . . . . . . . . 5022 1 263 . 1 1 34 34 GLY HA2 H 1 4.045 0.02 . . . . . . . . . . 5022 1 264 . 1 1 34 34 GLY HA3 H 1 4.395 0.02 . . . . . . . . . . 5022 1 265 . 1 1 35 35 ASP N N 15 115.826 0.2 . . . . . . . . . . 5022 1 266 . 1 1 35 35 ASP H H 1 8.130 0.02 . . . . . . . . . . 5022 1 267 . 1 1 35 35 ASP CA C 13 53.434 0.2 . . . . . . . . . . 5022 1 268 . 1 1 35 35 ASP HA H 1 5.037 0.02 . . . . . . . . . . 5022 1 269 . 1 1 35 35 ASP CB C 13 41.171 0.2 . . . . . . . . . . 5022 1 270 . 1 1 35 35 ASP HB2 H 1 2.874 0.02 . . . . . . . . . . 5022 1 271 . 1 1 35 35 ASP HB3 H 1 3.073 0.02 . . . . . . . . . . 5022 1 272 . 1 1 36 36 SER N N 15 117.548 0.2 . . . . . . . . . . 5022 1 273 . 1 1 36 36 SER H H 1 8.679 0.02 . . . . . . . . . . 5022 1 274 . 1 1 36 36 SER CA C 13 63.187 0.2 . . . . . . . . . . 5022 1 275 . 1 1 36 36 SER HA H 1 4.056 0.02 . . . . . . . . . . 5022 1 276 . 1 1 36 36 SER HB2 H 1 3.532 0.02 . . . . . . . . . . 5022 1 277 . 1 1 36 36 SER HB3 H 1 3.654 0.02 . . . . . . . . . . 5022 1 278 . 1 1 37 37 MET N N 15 117.992 0.2 . . . . . . . . . . 5022 1 279 . 1 1 37 37 MET H H 1 8.477 0.02 . . . . . . . . . . 5022 1 280 . 1 1 37 37 MET CA C 13 52.620 0.2 . . . . . . . . . . 5022 1 281 . 1 1 37 37 MET HA H 1 5.145 0.02 . . . . . . . . . . 5022 1 282 . 1 1 37 37 MET HB2 H 1 2.554 0.02 . . . . . . . . . . 5022 1 283 . 1 1 37 37 MET HG2 H 1 2.504 0.02 . . . . . . . . . . 5022 1 284 . 1 1 38 38 ILE N N 15 121.008 0.2 . . . . . . . . . . 5022 1 285 . 1 1 38 38 ILE H H 1 7.375 0.02 . . . . . . . . . . 5022 1 286 . 1 1 38 38 ILE CA C 13 64.907 0.2 . . . . . . . . . . 5022 1 287 . 1 1 38 38 ILE HA H 1 4.228 0.02 . . . . . . . . . . 5022 1 288 . 1 1 38 38 ILE CB C 13 38.661 0.2 . . . . . . . . . . 5022 1 289 . 1 1 38 38 ILE HB H 1 2.048 0.02 . . . . . . . . . . 5022 1 290 . 1 1 38 38 ILE HG21 H 1 1.279 0.02 . . . . . . . . . . 5022 1 291 . 1 1 38 38 ILE HG22 H 1 1.279 0.02 . . . . . . . . . . 5022 1 292 . 1 1 38 38 ILE HG23 H 1 1.279 0.02 . . . . . . . . . . 5022 1 293 . 1 1 38 38 ILE CG2 C 13 17.943 0.2 . . . . . . . . . . 5022 1 294 . 1 1 38 38 ILE CG1 C 13 27.094 0.2 . . . . . . . . . . 5022 1 295 . 1 1 38 38 ILE HG12 H 1 1.685 0.02 . . . . . . . . . . 5022 1 296 . 1 1 38 38 ILE HD11 H 1 1.064 0.02 . . . . . . . . . . 5022 1 297 . 1 1 38 38 ILE HD12 H 1 1.064 0.02 . . . . . . . . . . 5022 1 298 . 1 1 38 38 ILE HD13 H 1 1.064 0.02 . . . . . . . . . . 5022 1 299 . 1 1 38 38 ILE CD1 C 13 13.748 0.2 . . . . . . . . . . 5022 1 300 . 1 1 39 39 ASP N N 15 122.883 0.2 . . . . . . . . . . 5022 1 301 . 1 1 39 39 ASP H H 1 9.021 0.02 . . . . . . . . . . 5022 1 302 . 1 1 39 39 ASP CA C 13 56.441 0.2 . . . . . . . . . . 5022 1 303 . 1 1 39 39 ASP HA H 1 4.730 0.02 . . . . . . . . . . 5022 1 304 . 1 1 39 39 ASP CB C 13 38.818 0.2 . . . . . . . . . . 5022 1 305 . 1 1 39 39 ASP HB2 H 1 2.570 0.02 . . . . . . . . . . 5022 1 306 . 1 1 39 39 ASP HB3 H 1 2.830 0.02 . . . . . . . . . . 5022 1 307 . 1 1 40 40 GLY N N 15 107.793 0.2 . . . . . . . . . . 5022 1 308 . 1 1 40 40 GLY H H 1 8.282 0.02 . . . . . . . . . . 5022 1 309 . 1 1 40 40 GLY CA C 13 44.001 0.2 . . . . . . . . . . 5022 1 310 . 1 1 40 40 GLY HA2 H 1 3.919 0.02 . . . . . . . . . . 5022 1 311 . 1 1 40 40 GLY HA3 H 1 4.564 0.02 . . . . . . . . . . 5022 1 312 . 1 1 41 41 GLY N N 15 105.863 0.2 . . . . . . . . . . 5022 1 313 . 1 1 41 41 GLY H H 1 7.772 0.02 . . . . . . . . . . 5022 1 314 . 1 1 41 41 GLY CA C 13 44.733 0.2 . . . . . . . . . . 5022 1 315 . 1 1 41 41 GLY HA2 H 1 3.777 0.02 . . . . . . . . . . 5022 1 316 . 1 1 41 41 GLY HA3 H 1 4.229 0.02 . . . . . . . . . . 5022 1 317 . 1 1 42 42 ILE N N 15 119.976 0.2 . . . . . . . . . . 5022 1 318 . 1 1 42 42 ILE H H 1 6.927 0.02 . . . . . . . . . . 5022 1 319 . 1 1 42 42 ILE CA C 13 60.754 0.2 . . . . . . . . . . 5022 1 320 . 1 1 42 42 ILE HA H 1 4.301 0.02 . . . . . . . . . . 5022 1 321 . 1 1 42 42 ILE CB C 13 32.834 0.2 . . . . . . . . . . 5022 1 322 . 1 1 42 42 ILE HB H 1 2.017 0.02 . . . . . . . . . . 5022 1 323 . 1 1 42 42 ILE HG21 H 1 0.824 0.02 . . . . . . . . . . 5022 1 324 . 1 1 42 42 ILE HG22 H 1 0.824 0.02 . . . . . . . . . . 5022 1 325 . 1 1 42 42 ILE HG23 H 1 0.824 0.02 . . . . . . . . . . 5022 1 326 . 1 1 42 42 ILE CG2 C 13 17.099 0.2 . . . . . . . . . . 5022 1 327 . 1 1 42 42 ILE CG1 C 13 26.981 0.2 . . . . . . . . . . 5022 1 328 . 1 1 42 42 ILE HG12 H 1 1.560 0.02 . . . . . . . . . . 5022 1 329 . 1 1 42 42 ILE HD11 H 1 0.798 0.02 . . . . . . . . . . 5022 1 330 . 1 1 42 42 ILE HD12 H 1 0.798 0.02 . . . . . . . . . . 5022 1 331 . 1 1 42 42 ILE HD13 H 1 0.798 0.02 . . . . . . . . . . 5022 1 332 . 1 1 42 42 ILE CD1 C 13 12.283 0.2 . . . . . . . . . . 5022 1 333 . 1 1 43 43 SER N N 15 127.131 0.2 . . . . . . . . . . 5022 1 334 . 1 1 43 43 SER H H 1 9.459 0.02 . . . . . . . . . . 5022 1 335 . 1 1 43 43 SER CA C 13 56.032 0.2 . . . . . . . . . . 5022 1 336 . 1 1 43 43 SER HA H 1 4.750 0.02 . . . . . . . . . . 5022 1 337 . 1 1 43 43 SER CB C 13 64.677 0.2 . . . . . . . . . . 5022 1 338 . 1 1 43 43 SER HB2 H 1 3.723 0.02 . . . . . . . . . . 5022 1 339 . 1 1 43 43 SER HB3 H 1 3.935 0.02 . . . . . . . . . . 5022 1 340 . 1 1 44 44 ASP N N 15 123.180 0.2 . . . . . . . . . . 5022 1 341 . 1 1 44 44 ASP H H 1 8.498 0.02 . . . . . . . . . . 5022 1 342 . 1 1 44 44 ASP CA C 13 56.806 0.2 . . . . . . . . . . 5022 1 343 . 1 1 44 44 ASP HA H 1 4.043 0.02 . . . . . . . . . . 5022 1 344 . 1 1 44 44 ASP CB C 13 42.462 0.2 . . . . . . . . . . 5022 1 345 . 1 1 44 44 ASP HB2 H 1 2.580 0.02 . . . . . . . . . . 5022 1 346 . 1 1 45 45 GLY N N 15 115.717 0.2 . . . . . . . . . . 5022 1 347 . 1 1 45 45 GLY H H 1 8.771 0.02 . . . . . . . . . . 5022 1 348 . 1 1 45 45 GLY CA C 13 44.972 0.2 . . . . . . . . . . 5022 1 349 . 1 1 45 45 GLY HA2 H 1 3.662 0.02 . . . . . . . . . . 5022 1 350 . 1 1 45 45 GLY HA3 H 1 4.545 0.02 . . . . . . . . . . 5022 1 351 . 1 1 46 46 ASP N N 15 122.661 0.2 . . . . . . . . . . 5022 1 352 . 1 1 46 46 ASP H H 1 8.198 0.02 . . . . . . . . . . 5022 1 353 . 1 1 46 46 ASP CA C 13 55.419 0.2 . . . . . . . . . . 5022 1 354 . 1 1 46 46 ASP HA H 1 4.768 0.02 . . . . . . . . . . 5022 1 355 . 1 1 46 46 ASP CB C 13 41.018 0.2 . . . . . . . . . . 5022 1 356 . 1 1 46 46 ASP HB2 H 1 2.595 0.02 . . . . . . . . . . 5022 1 357 . 1 1 46 46 ASP HB3 H 1 2.745 0.02 . . . . . . . . . . 5022 1 358 . 1 1 47 47 LEU N N 15 122.255 0.2 . . . . . . . . . . 5022 1 359 . 1 1 47 47 LEU H H 1 8.251 0.02 . . . . . . . . . . 5022 1 360 . 1 1 47 47 LEU CA C 13 54.480 0.2 . . . . . . . . . . 5022 1 361 . 1 1 47 47 LEU HA H 1 4.722 0.02 . . . . . . . . . . 5022 1 362 . 1 1 47 47 LEU CB C 13 43.657 0.2 . . . . . . . . . . 5022 1 363 . 1 1 47 47 LEU HB2 H 1 1.568 0.02 . . . . . . . . . . 5022 1 364 . 1 1 47 47 LEU CG C 13 26.534 0.2 . . . . . . . . . . 5022 1 365 . 1 1 47 47 LEU HG H 1 2.359 0.02 . . . . . . . . . . 5022 1 366 . 1 1 47 47 LEU HD11 H 1 0.693 0.02 . . . . . . . . . . 5022 1 367 . 1 1 47 47 LEU HD12 H 1 0.693 0.02 . . . . . . . . . . 5022 1 368 . 1 1 47 47 LEU HD13 H 1 0.693 0.02 . . . . . . . . . . 5022 1 369 . 1 1 47 47 LEU HD21 H 1 0.869 0.02 . . . . . . . . . . 5022 1 370 . 1 1 47 47 LEU HD22 H 1 0.869 0.02 . . . . . . . . . . 5022 1 371 . 1 1 47 47 LEU HD23 H 1 0.869 0.02 . . . . . . . . . . 5022 1 372 . 1 1 47 47 LEU CD1 C 13 25.116 0.2 . . . . . . . . . . 5022 1 373 . 1 1 47 47 LEU CD2 C 13 23.384 0.2 . . . . . . . . . . 5022 1 374 . 1 1 48 48 LEU N N 15 127.022 0.2 . . . . . . . . . . 5022 1 375 . 1 1 48 48 LEU H H 1 9.687 0.02 . . . . . . . . . . 5022 1 376 . 1 1 48 48 LEU CA C 13 53.002 0.2 . . . . . . . . . . 5022 1 377 . 1 1 48 48 LEU HA H 1 5.032 0.02 . . . . . . . . . . 5022 1 378 . 1 1 48 48 LEU CB C 13 41.784 0.2 . . . . . . . . . . 5022 1 379 . 1 1 48 48 LEU HB2 H 1 2.171 0.02 . . . . . . . . . . 5022 1 380 . 1 1 48 48 LEU CG C 13 26.612 0.2 . . . . . . . . . . 5022 1 381 . 1 1 48 48 LEU HG H 1 1.965 0.02 . . . . . . . . . . 5022 1 382 . 1 1 48 48 LEU HD11 H 1 0.828 0.02 . . . . . . . . . . 5022 1 383 . 1 1 48 48 LEU HD12 H 1 0.828 0.02 . . . . . . . . . . 5022 1 384 . 1 1 48 48 LEU HD13 H 1 0.828 0.02 . . . . . . . . . . 5022 1 385 . 1 1 48 48 LEU HD21 H 1 0.925 0.02 . . . . . . . . . . 5022 1 386 . 1 1 48 48 LEU HD22 H 1 0.925 0.02 . . . . . . . . . . 5022 1 387 . 1 1 48 48 LEU HD23 H 1 0.925 0.02 . . . . . . . . . . 5022 1 388 . 1 1 48 48 LEU CD1 C 13 26.168 0.2 . . . . . . . . . . 5022 1 389 . 1 1 48 48 LEU CD2 C 13 24.662 0.2 . . . . . . . . . . 5022 1 390 . 1 1 49 49 ILE N N 15 123.388 0.2 . . . . . . . . . . 5022 1 391 . 1 1 49 49 ILE H H 1 8.629 0.02 . . . . . . . . . . 5022 1 392 . 1 1 49 49 ILE CA C 13 61.491 0.2 . . . . . . . . . . 5022 1 393 . 1 1 49 49 ILE HA H 1 4.408 0.02 . . . . . . . . . . 5022 1 394 . 1 1 49 49 ILE CB C 13 40.078 0.2 . . . . . . . . . . 5022 1 395 . 1 1 49 49 ILE HB H 1 1.950 0.02 . . . . . . . . . . 5022 1 396 . 1 1 49 49 ILE CG1 C 13 27.006 0.2 . . . . . . . . . . 5022 1 397 . 1 1 49 49 ILE HG12 H 1 1.685 0.02 . . . . . . . . . . 5022 1 398 . 1 1 49 49 ILE HD11 H 1 0.953 0.02 . . . . . . . . . . 5022 1 399 . 1 1 49 49 ILE HD12 H 1 0.953 0.02 . . . . . . . . . . 5022 1 400 . 1 1 49 49 ILE HD13 H 1 0.953 0.02 . . . . . . . . . . 5022 1 401 . 1 1 49 49 ILE CD1 C 13 13.934 0.2 . . . . . . . . . . 5022 1 402 . 1 1 50 50 VAL N N 15 129.525 0.2 . . . . . . . . . . 5022 1 403 . 1 1 50 50 VAL H H 1 9.111 0.02 . . . . . . . . . . 5022 1 404 . 1 1 50 50 VAL CA C 13 61.189 0.2 . . . . . . . . . . 5022 1 405 . 1 1 50 50 VAL HA H 1 4.490 0.02 . . . . . . . . . . 5022 1 406 . 1 1 50 50 VAL CB C 13 34.005 0.2 . . . . . . . . . . 5022 1 407 . 1 1 50 50 VAL HB H 1 1.744 0.02 . . . . . . . . . . 5022 1 408 . 1 1 50 50 VAL HG11 H 1 0.539 0.02 . . . . . . . . . . 5022 1 409 . 1 1 50 50 VAL HG12 H 1 0.539 0.02 . . . . . . . . . . 5022 1 410 . 1 1 50 50 VAL HG13 H 1 0.539 0.02 . . . . . . . . . . 5022 1 411 . 1 1 50 50 VAL HG21 H 1 0.831 0.02 . . . . . . . . . . 5022 1 412 . 1 1 50 50 VAL HG22 H 1 0.831 0.02 . . . . . . . . . . 5022 1 413 . 1 1 50 50 VAL HG23 H 1 0.831 0.02 . . . . . . . . . . 5022 1 414 . 1 1 51 51 ASP N N 15 128.281 0.2 . . . . . . . . . . 5022 1 415 . 1 1 51 51 ASP H H 1 9.465 0.02 . . . . . . . . . . 5022 1 416 . 1 1 51 51 ASP CA C 13 52.183 0.2 . . . . . . . . . . 5022 1 417 . 1 1 51 51 ASP HA H 1 5.408 0.02 . . . . . . . . . . 5022 1 418 . 1 1 51 51 ASP CB C 13 43.998 0.2 . . . . . . . . . . 5022 1 419 . 1 1 51 51 ASP HB2 H 1 2.435 0.02 . . . . . . . . . . 5022 1 420 . 1 1 51 51 ASP HB3 H 1 3.181 0.02 . . . . . . . . . . 5022 1 421 . 1 1 52 52 SER N N 15 122.351 0.2 . . . . . . . . . . 5022 1 422 . 1 1 52 52 SER H H 1 9.232 0.02 . . . . . . . . . . 5022 1 423 . 1 1 52 52 SER CA C 13 59.236 0.2 . . . . . . . . . . 5022 1 424 . 1 1 52 52 SER HA H 1 4.924 0.02 . . . . . . . . . . 5022 1 425 . 1 1 52 52 SER CB C 13 64.791 0.2 . . . . . . . . . . 5022 1 426 . 1 1 52 52 SER HB2 H 1 4.241 0.02 . . . . . . . . . . 5022 1 427 . 1 1 53 53 ALA N N 15 126.805 0.2 . . . . . . . . . . 5022 1 428 . 1 1 53 53 ALA H H 1 9.451 0.02 . . . . . . . . . . 5022 1 429 . 1 1 53 53 ALA CA C 13 52.124 0.2 . . . . . . . . . . 5022 1 430 . 1 1 53 53 ALA HA H 1 4.370 0.02 . . . . . . . . . . 5022 1 431 . 1 1 53 53 ALA HB1 H 1 0.945 0.02 . . . . . . . . . . 5022 1 432 . 1 1 53 53 ALA HB2 H 1 0.945 0.02 . . . . . . . . . . 5022 1 433 . 1 1 53 53 ALA HB3 H 1 0.945 0.02 . . . . . . . . . . 5022 1 434 . 1 1 53 53 ALA CB C 13 17.952 0.2 . . . . . . . . . . 5022 1 435 . 1 1 54 54 ILE N N 15 116.443 0.2 . . . . . . . . . . 5022 1 436 . 1 1 54 54 ILE H H 1 6.661 0.02 . . . . . . . . . . 5022 1 437 . 1 1 54 54 ILE CA C 13 60.049 0.2 . . . . . . . . . . 5022 1 438 . 1 1 54 54 ILE HA H 1 4.191 0.02 . . . . . . . . . . 5022 1 439 . 1 1 54 54 ILE CB C 13 39.507 0.2 . . . . . . . . . . 5022 1 440 . 1 1 54 54 ILE HB H 1 1.753 0.02 . . . . . . . . . . 5022 1 441 . 1 1 54 54 ILE HG21 H 1 0.875 0.02 . . . . . . . . . . 5022 1 442 . 1 1 54 54 ILE HG22 H 1 0.875 0.02 . . . . . . . . . . 5022 1 443 . 1 1 54 54 ILE HG23 H 1 0.875 0.02 . . . . . . . . . . 5022 1 444 . 1 1 54 54 ILE CG2 C 13 17.567 0.2 . . . . . . . . . . 5022 1 445 . 1 1 54 54 ILE CG1 C 13 25.746 0.2 . . . . . . . . . . 5022 1 446 . 1 1 54 54 ILE HG12 H 1 1.378 0.02 . . . . . . . . . . 5022 1 447 . 1 1 54 54 ILE HD11 H 1 0.873 0.02 . . . . . . . . . . 5022 1 448 . 1 1 54 54 ILE HD12 H 1 0.873 0.02 . . . . . . . . . . 5022 1 449 . 1 1 54 54 ILE HD13 H 1 0.873 0.02 . . . . . . . . . . 5022 1 450 . 1 1 54 54 ILE CD1 C 13 12.764 0.2 . . . . . . . . . . 5022 1 451 . 1 1 55 55 THR N N 15 121.619 0.2 . . . . . . . . . . 5022 1 452 . 1 1 55 55 THR H H 1 8.351 0.02 . . . . . . . . . . 5022 1 453 . 1 1 55 55 THR CA C 13 62.119 0.2 . . . . . . . . . . 5022 1 454 . 1 1 55 55 THR HA H 1 4.210 0.02 . . . . . . . . . . 5022 1 455 . 1 1 55 55 THR CB C 13 69.033 0.2 . . . . . . . . . . 5022 1 456 . 1 1 55 55 THR HB H 1 4.000 0.02 . . . . . . . . . . 5022 1 457 . 1 1 55 55 THR HG21 H 1 1.272 0.02 . . . . . . . . . . 5022 1 458 . 1 1 55 55 THR HG22 H 1 1.272 0.02 . . . . . . . . . . 5022 1 459 . 1 1 55 55 THR HG23 H 1 1.272 0.02 . . . . . . . . . . 5022 1 460 . 1 1 55 55 THR CG2 C 13 21.673 0.2 . . . . . . . . . . 5022 1 461 . 1 1 56 56 ALA N N 15 131.815 0.2 . . . . . . . . . . 5022 1 462 . 1 1 56 56 ALA H H 1 8.889 0.02 . . . . . . . . . . 5022 1 463 . 1 1 56 56 ALA CA C 13 52.243 0.2 . . . . . . . . . . 5022 1 464 . 1 1 56 56 ALA HA H 1 4.274 0.02 . . . . . . . . . . 5022 1 465 . 1 1 56 56 ALA HB1 H 1 1.285 0.02 . . . . . . . . . . 5022 1 466 . 1 1 56 56 ALA HB2 H 1 1.285 0.02 . . . . . . . . . . 5022 1 467 . 1 1 56 56 ALA HB3 H 1 1.285 0.02 . . . . . . . . . . 5022 1 468 . 1 1 56 56 ALA CB C 13 19.960 0.2 . . . . . . . . . . 5022 1 469 . 1 1 57 57 SER N N 15 119.966 0.2 . . . . . . . . . . 5022 1 470 . 1 1 57 57 SER H H 1 9.658 0.02 . . . . . . . . . . 5022 1 471 . 1 1 57 57 SER CA C 13 56.023 0.2 . . . . . . . . . . 5022 1 472 . 1 1 57 57 SER HA H 1 4.704 0.02 . . . . . . . . . . 5022 1 473 . 1 1 57 57 SER CB C 13 65.136 0.2 . . . . . . . . . . 5022 1 474 . 1 1 57 57 SER HB2 H 1 3.771 0.02 . . . . . . . . . . 5022 1 475 . 1 1 57 57 SER HB3 H 1 3.922 0.02 . . . . . . . . . . 5022 1 476 . 1 1 58 58 HIS N N 15 122.138 0.2 . . . . . . . . . . 5022 1 477 . 1 1 58 58 HIS H H 1 8.514 0.02 . . . . . . . . . . 5022 1 478 . 1 1 58 58 HIS CA C 13 59.561 0.2 . . . . . . . . . . 5022 1 479 . 1 1 58 58 HIS HA H 1 4.737 0.02 . . . . . . . . . . 5022 1 480 . 1 1 58 58 HIS CB C 13 31.802 0.2 . . . . . . . . . . 5022 1 481 . 1 1 58 58 HIS HB2 H 1 1.802 0.02 . . . . . . . . . . 5022 1 482 . 1 1 58 58 HIS HD2 H 1 7.125 0.02 . . . . . . . . . . 5022 1 483 . 1 1 58 58 HIS HE1 H 1 8.253 0.02 . . . . . . . . . . 5022 1 484 . 1 1 59 59 GLY N N 15 118.602 0.2 . . . . . . . . . . 5022 1 485 . 1 1 59 59 GLY H H 1 8.899 0.02 . . . . . . . . . . 5022 1 486 . 1 1 59 59 GLY CA C 13 44.679 0.2 . . . . . . . . . . 5022 1 487 . 1 1 59 59 GLY HA2 H 1 3.269 0.02 . . . . . . . . . . 5022 1 488 . 1 1 59 59 GLY HA3 H 1 4.456 0.02 . . . . . . . . . . 5022 1 489 . 1 1 60 60 ASP N N 15 121.431 0.2 . . . . . . . . . . 5022 1 490 . 1 1 60 60 ASP H H 1 8.109 0.02 . . . . . . . . . . 5022 1 491 . 1 1 60 60 ASP CA C 13 55.029 0.2 . . . . . . . . . . 5022 1 492 . 1 1 60 60 ASP HA H 1 4.717 0.02 . . . . . . . . . . 5022 1 493 . 1 1 60 60 ASP CB C 13 41.213 0.2 . . . . . . . . . . 5022 1 494 . 1 1 60 60 ASP HB2 H 1 2.644 0.02 . . . . . . . . . . 5022 1 495 . 1 1 60 60 ASP HB3 H 1 2.823 0.02 . . . . . . . . . . 5022 1 496 . 1 1 61 61 ILE N N 15 122.049 0.2 . . . . . . . . . . 5022 1 497 . 1 1 61 61 ILE H H 1 9.479 0.02 . . . . . . . . . . 5022 1 498 . 1 1 61 61 ILE CA C 13 60.322 0.2 . . . . . . . . . . 5022 1 499 . 1 1 61 61 ILE HA H 1 4.602 0.02 . . . . . . . . . . 5022 1 500 . 1 1 61 61 ILE CB C 13 36.257 0.2 . . . . . . . . . . 5022 1 501 . 1 1 61 61 ILE HB H 1 1.985 0.02 . . . . . . . . . . 5022 1 502 . 1 1 61 61 ILE HG21 H 1 0.696 0.02 . . . . . . . . . . 5022 1 503 . 1 1 61 61 ILE HG22 H 1 0.696 0.02 . . . . . . . . . . 5022 1 504 . 1 1 61 61 ILE HG23 H 1 0.696 0.02 . . . . . . . . . . 5022 1 505 . 1 1 61 61 ILE CG2 C 13 18.145 0.2 . . . . . . . . . . 5022 1 506 . 1 1 61 61 ILE CG1 C 13 28.325 0.2 . . . . . . . . . . 5022 1 507 . 1 1 61 61 ILE HG12 H 1 1.309 0.02 . . . . . . . . . . 5022 1 508 . 1 1 61 61 ILE HD11 H 1 0.885 0.02 . . . . . . . . . . 5022 1 509 . 1 1 61 61 ILE HD12 H 1 0.885 0.02 . . . . . . . . . . 5022 1 510 . 1 1 61 61 ILE HD13 H 1 0.885 0.02 . . . . . . . . . . 5022 1 511 . 1 1 61 61 ILE CD1 C 13 11.848 0.2 . . . . . . . . . . 5022 1 512 . 1 1 62 62 VAL N N 15 119.144 0.2 . . . . . . . . . . 5022 1 513 . 1 1 62 62 VAL H H 1 9.237 0.02 . . . . . . . . . . 5022 1 514 . 1 1 62 62 VAL CA C 13 58.247 0.2 . . . . . . . . . . 5022 1 515 . 1 1 62 62 VAL HA H 1 5.362 0.02 . . . . . . . . . . 5022 1 516 . 1 1 62 62 VAL CB C 13 35.197 0.2 . . . . . . . . . . 5022 1 517 . 1 1 62 62 VAL HB H 1 2.411 0.02 . . . . . . . . . . 5022 1 518 . 1 1 62 62 VAL HG11 H 1 0.759 0.02 . . . . . . . . . . 5022 1 519 . 1 1 62 62 VAL HG12 H 1 0.759 0.02 . . . . . . . . . . 5022 1 520 . 1 1 62 62 VAL HG13 H 1 0.759 0.02 . . . . . . . . . . 5022 1 521 . 1 1 62 62 VAL HG21 H 1 0.950 0.02 . . . . . . . . . . 5022 1 522 . 1 1 62 62 VAL HG22 H 1 0.950 0.02 . . . . . . . . . . 5022 1 523 . 1 1 62 62 VAL HG23 H 1 0.950 0.02 . . . . . . . . . . 5022 1 524 . 1 1 62 62 VAL CG1 C 13 17.872 0.2 . . . . . . . . . . 5022 1 525 . 1 1 62 62 VAL CG2 C 13 22.597 0.2 . . . . . . . . . . 5022 1 526 . 1 1 63 63 ILE N N 15 117.472 0.2 . . . . . . . . . . 5022 1 527 . 1 1 63 63 ILE H H 1 8.024 0.02 . . . . . . . . . . 5022 1 528 . 1 1 63 63 ILE CA C 13 58.505 0.2 . . . . . . . . . . 5022 1 529 . 1 1 63 63 ILE HA H 1 5.147 0.02 . . . . . . . . . . 5022 1 530 . 1 1 63 63 ILE CB C 13 36.910 0.2 . . . . . . . . . . 5022 1 531 . 1 1 63 63 ILE HB H 1 1.914 0.02 . . . . . . . . . . 5022 1 532 . 1 1 63 63 ILE HG21 H 1 0.913 0.02 . . . . . . . . . . 5022 1 533 . 1 1 63 63 ILE HG22 H 1 0.913 0.02 . . . . . . . . . . 5022 1 534 . 1 1 63 63 ILE HG23 H 1 0.913 0.02 . . . . . . . . . . 5022 1 535 . 1 1 63 63 ILE CG2 C 13 17.058 0.2 . . . . . . . . . . 5022 1 536 . 1 1 63 63 ILE CG1 C 13 28.057 0.2 . . . . . . . . . . 5022 1 537 . 1 1 63 63 ILE HG12 H 1 1.313 0.02 . . . . . . . . . . 5022 1 538 . 1 1 63 63 ILE HD11 H 1 0.742 0.02 . . . . . . . . . . 5022 1 539 . 1 1 63 63 ILE HD12 H 1 0.742 0.02 . . . . . . . . . . 5022 1 540 . 1 1 63 63 ILE HD13 H 1 0.742 0.02 . . . . . . . . . . 5022 1 541 . 1 1 63 63 ILE CD1 C 13 12.237 0.2 . . . . . . . . . . 5022 1 542 . 1 1 64 64 ALA N N 15 130.545 0.2 . . . . . . . . . . 5022 1 543 . 1 1 64 64 ALA H H 1 9.138 0.02 . . . . . . . . . . 5022 1 544 . 1 1 64 64 ALA CA C 13 49.719 0.2 . . . . . . . . . . 5022 1 545 . 1 1 64 64 ALA HA H 1 5.381 0.02 . . . . . . . . . . 5022 1 546 . 1 1 64 64 ALA HB1 H 1 1.238 0.02 . . . . . . . . . . 5022 1 547 . 1 1 64 64 ALA HB2 H 1 1.238 0.02 . . . . . . . . . . 5022 1 548 . 1 1 64 64 ALA HB3 H 1 1.238 0.02 . . . . . . . . . . 5022 1 549 . 1 1 64 64 ALA CB C 13 23.133 0.2 . . . . . . . . . . 5022 1 550 . 1 1 65 65 ALA N N 15 124.201 0.2 . . . . . . . . . . 5022 1 551 . 1 1 65 65 ALA H H 1 8.681 0.02 . . . . . . . . . . 5022 1 552 . 1 1 65 65 ALA CA C 13 50.595 0.2 . . . . . . . . . . 5022 1 553 . 1 1 65 65 ALA HA H 1 4.935 0.02 . . . . . . . . . . 5022 1 554 . 1 1 65 65 ALA HB1 H 1 1.016 0.02 . . . . . . . . . . 5022 1 555 . 1 1 65 65 ALA HB2 H 1 1.016 0.02 . . . . . . . . . . 5022 1 556 . 1 1 65 65 ALA HB3 H 1 1.016 0.02 . . . . . . . . . . 5022 1 557 . 1 1 65 65 ALA CB C 13 19.946 0.2 . . . . . . . . . . 5022 1 558 . 1 1 66 66 VAL N N 15 123.520 0.2 . . . . . . . . . . 5022 1 559 . 1 1 66 66 VAL H H 1 8.592 0.02 . . . . . . . . . . 5022 1 560 . 1 1 66 66 VAL CA C 13 60.931 0.2 . . . . . . . . . . 5022 1 561 . 1 1 66 66 VAL HA H 1 5.059 0.02 . . . . . . . . . . 5022 1 562 . 1 1 66 66 VAL CB C 13 33.473 0.2 . . . . . . . . . . 5022 1 563 . 1 1 66 66 VAL HB H 1 1.678 0.02 . . . . . . . . . . 5022 1 564 . 1 1 66 66 VAL HG11 H 1 0.901 0.02 . . . . . . . . . . 5022 1 565 . 1 1 66 66 VAL HG12 H 1 0.901 0.02 . . . . . . . . . . 5022 1 566 . 1 1 66 66 VAL HG13 H 1 0.901 0.02 . . . . . . . . . . 5022 1 567 . 1 1 66 66 VAL CG1 C 13 19.938 0.2 . . . . . . . . . . 5022 1 568 . 1 1 67 67 ASP N N 15 129.313 0.2 . . . . . . . . . . 5022 1 569 . 1 1 67 67 ASP H H 1 9.422 0.02 . . . . . . . . . . 5022 1 570 . 1 1 67 67 ASP CA C 13 55.306 0.2 . . . . . . . . . . 5022 1 571 . 1 1 67 67 ASP HA H 1 4.359 0.02 . . . . . . . . . . 5022 1 572 . 1 1 67 67 ASP CB C 13 39.362 0.2 . . . . . . . . . . 5022 1 573 . 1 1 67 67 ASP HB2 H 1 2.678 0.02 . . . . . . . . . . 5022 1 574 . 1 1 67 67 ASP HB3 H 1 3.027 0.02 . . . . . . . . . . 5022 1 575 . 1 1 68 68 GLY N N 15 103.847 0.2 . . . . . . . . . . 5022 1 576 . 1 1 68 68 GLY H H 1 8.552 0.02 . . . . . . . . . . 5022 1 577 . 1 1 68 68 GLY CA C 13 44.993 0.2 . . . . . . . . . . 5022 1 578 . 1 1 68 68 GLY HA2 H 1 3.514 0.02 . . . . . . . . . . 5022 1 579 . 1 1 68 68 GLY HA3 H 1 4.169 0.02 . . . . . . . . . . 5022 1 580 . 1 1 69 69 GLU N N 15 120.688 0.2 . . . . . . . . . . 5022 1 581 . 1 1 69 69 GLU H H 1 7.691 0.02 . . . . . . . . . . 5022 1 582 . 1 1 69 69 GLU CA C 13 54.121 0.2 . . . . . . . . . . 5022 1 583 . 1 1 69 69 GLU HA H 1 4.641 0.02 . . . . . . . . . . 5022 1 584 . 1 1 69 69 GLU CB C 13 31.856 0.2 . . . . . . . . . . 5022 1 585 . 1 1 69 69 GLU HB2 H 1 1.989 0.02 . . . . . . . . . . 5022 1 586 . 1 1 69 69 GLU HB3 H 1 2.067 0.02 . . . . . . . . . . 5022 1 587 . 1 1 70 70 PHE N N 15 124.434 0.2 . . . . . . . . . . 5022 1 588 . 1 1 70 70 PHE H H 1 8.687 0.02 . . . . . . . . . . 5022 1 589 . 1 1 70 70 PHE CA C 13 57.247 0.2 . . . . . . . . . . 5022 1 590 . 1 1 70 70 PHE HA H 1 5.120 0.02 . . . . . . . . . . 5022 1 591 . 1 1 70 70 PHE CB C 13 38.932 0.2 . . . . . . . . . . 5022 1 592 . 1 1 70 70 PHE HB2 H 1 2.680 0.02 . . . . . . . . . . 5022 1 593 . 1 1 70 70 PHE HB3 H 1 2.795 0.02 . . . . . . . . . . 5022 1 594 . 1 1 70 70 PHE HD1 H 1 6.959 0.02 . . . . . . . . . . 5022 1 595 . 1 1 71 71 THR N N 15 118.714 0.2 . . . . . . . . . . 5022 1 596 . 1 1 71 71 THR H H 1 9.087 0.02 . . . . . . . . . . 5022 1 597 . 1 1 71 71 THR CA C 13 59.866 0.2 . . . . . . . . . . 5022 1 598 . 1 1 71 71 THR HA H 1 4.743 0.02 . . . . . . . . . . 5022 1 599 . 1 1 71 71 THR CB C 13 30.156 0.2 . . . . . . . . . . 5022 1 600 . 1 1 71 71 THR HB H 1 4.100 0.02 . . . . . . . . . . 5022 1 601 . 1 1 71 71 THR HG21 H 1 1.070 0.02 . . . . . . . . . . 5022 1 602 . 1 1 71 71 THR HG22 H 1 1.070 0.02 . . . . . . . . . . 5022 1 603 . 1 1 71 71 THR HG23 H 1 1.070 0.02 . . . . . . . . . . 5022 1 604 . 1 1 71 71 THR CG2 C 13 19.209 0.2 . . . . . . . . . . 5022 1 605 . 1 1 72 72 VAL N N 15 126.615 0.2 . . . . . . . . . . 5022 1 606 . 1 1 72 72 VAL H H 1 7.979 0.02 . . . . . . . . . . 5022 1 607 . 1 1 72 72 VAL CA C 13 60.171 0.2 . . . . . . . . . . 5022 1 608 . 1 1 72 72 VAL HA H 1 5.275 0.02 . . . . . . . . . . 5022 1 609 . 1 1 72 72 VAL CB C 13 31.889 0.2 . . . . . . . . . . 5022 1 610 . 1 1 72 72 VAL HB H 1 2.045 0.02 . . . . . . . . . . 5022 1 611 . 1 1 72 72 VAL CG1 C 13 20.864 0.2 . . . . . . . . . . 5022 1 612 . 1 1 72 72 VAL HG11 H 1 0.874 0.02 . . . . . . . . . . 5022 1 613 . 1 1 72 72 VAL HG12 H 1 0.874 0.02 . . . . . . . . . . 5022 1 614 . 1 1 72 72 VAL HG13 H 1 0.874 0.02 . . . . . . . . . . 5022 1 615 . 1 1 73 73 LYS N N 15 126.072 0.2 . . . . . . . . . . 5022 1 616 . 1 1 73 73 LYS H H 1 8.748 0.02 . . . . . . . . . . 5022 1 617 . 1 1 73 73 LYS CA C 13 52.384 0.2 . . . . . . . . . . 5022 1 618 . 1 1 73 73 LYS HA H 1 5.266 0.02 . . . . . . . . . . 5022 1 619 . 1 1 73 73 LYS CB C 13 40.178 0.2 . . . . . . . . . . 5022 1 620 . 1 1 73 73 LYS HG2 H 1 0.854 0.02 . . . . . . . . . . 5022 1 621 . 1 1 73 73 LYS HE2 H 1 2.990 0.02 . . . . . . . . . . 5022 1 622 . 1 1 74 74 LYS N N 15 122.015 0.2 . . . . . . . . . . 5022 1 623 . 1 1 74 74 LYS H H 1 8.844 0.02 . . . . . . . . . . 5022 1 624 . 1 1 74 74 LYS CA C 13 55.512 0.2 . . . . . . . . . . 5022 1 625 . 1 1 74 74 LYS HA H 1 4.990 0.02 . . . . . . . . . . 5022 1 626 . 1 1 74 74 LYS CB C 13 32.866 0.2 . . . . . . . . . . 5022 1 627 . 1 1 75 75 LEU N N 15 129.951 0.2 . . . . . . . . . . 5022 1 628 . 1 1 75 75 LEU H H 1 9.428 0.02 . . . . . . . . . . 5022 1 629 . 1 1 75 75 LEU CA C 13 54.504 0.2 . . . . . . . . . . 5022 1 630 . 1 1 75 75 LEU HA H 1 4.686 0.02 . . . . . . . . . . 5022 1 631 . 1 1 75 75 LEU CB C 13 43.493 0.2 . . . . . . . . . . 5022 1 632 . 1 1 75 75 LEU HB2 H 1 2.203 0.02 . . . . . . . . . . 5022 1 633 . 1 1 75 75 LEU CG C 13 27.479 0.2 . . . . . . . . . . 5022 1 634 . 1 1 75 75 LEU HG H 1 1.244 0.02 . . . . . . . . . . 5022 1 635 . 1 1 75 75 LEU CD1 C 13 26.157 0.2 . . . . . . . . . . 5022 1 636 . 1 1 75 75 LEU HD11 H 1 0.809 0.02 . . . . . . . . . . 5022 1 637 . 1 1 75 75 LEU HD12 H 1 0.809 0.02 . . . . . . . . . . 5022 1 638 . 1 1 75 75 LEU HD13 H 1 0.809 0.02 . . . . . . . . . . 5022 1 639 . 1 1 76 76 GLN N N 15 130.513 0.2 . . . . . . . . . . 5022 1 640 . 1 1 76 76 GLN H H 1 9.183 0.02 . . . . . . . . . . 5022 1 641 . 1 1 76 76 GLN CA C 13 53.930 0.2 . . . . . . . . . . 5022 1 642 . 1 1 76 76 GLN HA H 1 4.961 0.02 . . . . . . . . . . 5022 1 643 . 1 1 76 76 GLN CB C 13 32.148 0.2 . . . . . . . . . . 5022 1 644 . 1 1 76 76 GLN HG2 H 1 2.192 0.02 . . . . . . . . . . 5022 1 645 . 1 1 77 77 LEU N N 15 125.549 0.2 . . . . . . . . . . 5022 1 646 . 1 1 77 77 LEU H H 1 11.110 0.02 . . . . . . . . . . 5022 1 647 . 1 1 77 77 LEU CA C 13 54.989 0.2 . . . . . . . . . . 5022 1 648 . 1 1 77 77 LEU HA H 1 4.866 0.02 . . . . . . . . . . 5022 1 649 . 1 1 77 77 LEU CB C 13 44.797 0.2 . . . . . . . . . . 5022 1 650 . 1 1 77 77 LEU HB2 H 1 1.785 0.02 . . . . . . . . . . 5022 1 651 . 1 1 77 77 LEU CG C 13 28.175 0.2 . . . . . . . . . . 5022 1 652 . 1 1 77 77 LEU HG H 1 1.556 0.02 . . . . . . . . . . 5022 1 653 . 1 1 77 77 LEU HD11 H 1 1.089 0.02 . . . . . . . . . . 5022 1 654 . 1 1 77 77 LEU HD12 H 1 1.089 0.02 . . . . . . . . . . 5022 1 655 . 1 1 77 77 LEU HD13 H 1 1.089 0.02 . . . . . . . . . . 5022 1 656 . 1 1 77 77 LEU CD1 C 13 25.596 0.2 . . . . . . . . . . 5022 1 657 . 1 1 78 78 ARG N N 15 116.446 0.2 . . . . . . . . . . 5022 1 658 . 1 1 78 78 ARG H H 1 7.398 0.02 . . . . . . . . . . 5022 1 659 . 1 1 78 78 ARG CA C 13 52.386 0.2 . . . . . . . . . . 5022 1 660 . 1 1 78 78 ARG HA H 1 4.510 0.02 . . . . . . . . . . 5022 1 661 . 1 1 78 78 ARG CB C 13 30.944 0.2 . . . . . . . . . . 5022 1 662 . 1 1 78 78 ARG HB2 H 1 1.738 0.02 . . . . . . . . . . 5022 1 663 . 1 1 78 78 ARG CG C 13 31.294 0.2 . . . . . . . . . . 5022 1 664 . 1 1 78 78 ARG HG2 H 1 1.453 0.02 . . . . . . . . . . 5022 1 665 . 1 1 78 78 ARG CD C 13 41.414 0.2 . . . . . . . . . . 5022 1 666 . 1 1 78 78 ARG HD2 H 1 3.033 0.02 . . . . . . . . . . 5022 1 667 . 1 1 79 79 PRO HB2 H 1 2.124 0.02 . . . . . . . . . . 5022 1 668 . 1 1 79 79 PRO HD2 H 1 3.588 0.02 . . . . . . . . . . 5022 1 669 . 1 1 79 79 PRO HD3 H 1 3.848 0.02 . . . . . . . . . . 5022 1 670 . 1 1 80 80 THR N N 15 113.008 0.2 . . . . . . . . . . 5022 1 671 . 1 1 80 80 THR H H 1 7.089 0.02 . . . . . . . . . . 5022 1 672 . 1 1 80 80 THR CA C 13 59.127 0.2 . . . . . . . . . . 5022 1 673 . 1 1 80 80 THR HA H 1 4.538 0.02 . . . . . . . . . . 5022 1 674 . 1 1 80 80 THR CB C 13 71.009 0.2 . . . . . . . . . . 5022 1 675 . 1 1 80 80 THR HB H 1 4.193 0.02 . . . . . . . . . . 5022 1 676 . 1 1 80 80 THR HG21 H 1 1.190 0.02 . . . . . . . . . . 5022 1 677 . 1 1 80 80 THR HG22 H 1 1.190 0.02 . . . . . . . . . . 5022 1 678 . 1 1 80 80 THR HG23 H 1 1.190 0.02 . . . . . . . . . . 5022 1 679 . 1 1 80 80 THR CG2 C 13 21.845 0.2 . . . . . . . . . . 5022 1 680 . 1 1 81 81 VAL N N 15 123.482 0.2 . . . . . . . . . . 5022 1 681 . 1 1 81 81 VAL H H 1 8.538 0.02 . . . . . . . . . . 5022 1 682 . 1 1 81 81 VAL CA C 13 62.199 0.2 . . . . . . . . . . 5022 1 683 . 1 1 81 81 VAL HA H 1 4.569 0.02 . . . . . . . . . . 5022 1 684 . 1 1 81 81 VAL HB H 1 2.229 0.02 . . . . . . . . . . 5022 1 685 . 1 1 82 82 GLN N N 15 125.452 0.2 . . . . . . . . . . 5022 1 686 . 1 1 82 82 GLN H H 1 9.155 0.02 . . . . . . . . . . 5022 1 687 . 1 1 82 82 GLN CA C 13 53.639 0.2 . . . . . . . . . . 5022 1 688 . 1 1 82 82 GLN HA H 1 4.875 0.02 . . . . . . . . . . 5022 1 689 . 1 1 82 82 GLN CB C 13 35.580 0.2 . . . . . . . . . . 5022 1 690 . 1 1 82 82 GLN HB2 H 1 2.233 0.02 . . . . . . . . . . 5022 1 691 . 1 1 82 82 GLN CG C 13 33.149 0.2 . . . . . . . . . . 5022 1 692 . 1 1 83 83 LEU N N 15 120.369 0.2 . . . . . . . . . . 5022 1 693 . 1 1 83 83 LEU H H 1 8.744 0.02 . . . . . . . . . . 5022 1 694 . 1 1 83 83 LEU CA C 13 52.574 0.2 . . . . . . . . . . 5022 1 695 . 1 1 83 83 LEU HA H 1 5.089 0.02 . . . . . . . . . . 5022 1 696 . 1 1 83 83 LEU CB C 13 42.354 0.2 . . . . . . . . . . 5022 1 697 . 1 1 83 83 LEU HB2 H 1 1.849 0.02 . . . . . . . . . . 5022 1 698 . 1 1 83 83 LEU CG C 13 25.904 0.2 . . . . . . . . . . 5022 1 699 . 1 1 83 83 LEU HG H 1 1.504 0.02 . . . . . . . . . . 5022 1 700 . 1 1 83 83 LEU HD11 H 1 0.686 0.02 . . . . . . . . . . 5022 1 701 . 1 1 83 83 LEU HD12 H 1 0.686 0.02 . . . . . . . . . . 5022 1 702 . 1 1 83 83 LEU HD13 H 1 0.686 0.02 . . . . . . . . . . 5022 1 703 . 1 1 83 83 LEU HD21 H 1 0.945 0.02 . . . . . . . . . . 5022 1 704 . 1 1 83 83 LEU HD22 H 1 0.945 0.02 . . . . . . . . . . 5022 1 705 . 1 1 83 83 LEU HD23 H 1 0.945 0.02 . . . . . . . . . . 5022 1 706 . 1 1 83 83 LEU CD1 C 13 26.526 0.2 . . . . . . . . . . 5022 1 707 . 1 1 84 84 ILE N N 15 125.460 0.2 . . . . . . . . . . 5022 1 708 . 1 1 84 84 ILE H H 1 9.922 0.02 . . . . . . . . . . 5022 1 709 . 1 1 84 84 ILE CA C 13 58.034 0.2 . . . . . . . . . . 5022 1 710 . 1 1 84 84 ILE HA H 1 4.711 0.02 . . . . . . . . . . 5022 1 711 . 1 1 84 84 ILE CB C 13 32.361 0.2 . . . . . . . . . . 5022 1 712 . 1 1 84 84 ILE HB H 1 2.001 0.02 . . . . . . . . . . 5022 1 713 . 1 1 84 84 ILE HG21 H 1 0.953 0.02 . . . . . . . . . . 5022 1 714 . 1 1 84 84 ILE HG22 H 1 0.953 0.02 . . . . . . . . . . 5022 1 715 . 1 1 84 84 ILE HG23 H 1 0.953 0.02 . . . . . . . . . . 5022 1 716 . 1 1 84 84 ILE CG2 C 13 16.701 0.2 . . . . . . . . . . 5022 1 717 . 1 1 84 84 ILE CG1 C 13 27.021 0.2 . . . . . . . . . . 5022 1 718 . 1 1 84 84 ILE HG12 H 1 1.148 0.02 . . . . . . . . . . 5022 1 719 . 1 1 84 84 ILE HD11 H 1 0.808 0.02 . . . . . . . . . . 5022 1 720 . 1 1 84 84 ILE HD12 H 1 0.808 0.02 . . . . . . . . . . 5022 1 721 . 1 1 84 84 ILE HD13 H 1 0.808 0.02 . . . . . . . . . . 5022 1 722 . 1 1 84 84 ILE CD1 C 13 12.563 0.2 . . . . . . . . . . 5022 1 723 . 1 1 85 85 PRO CA C 13 61.483 0.2 . . . . . . . . . . 5022 1 724 . 1 1 85 85 PRO CB C 13 31.692 0.2 . . . . . . . . . . 5022 1 725 . 1 1 86 86 MET N N 15 125.887 0.2 . . . . . . . . . . 5022 1 726 . 1 1 86 86 MET H H 1 8.604 0.02 . . . . . . . . . . 5022 1 727 . 1 1 86 86 MET CA C 13 54.427 0.2 . . . . . . . . . . 5022 1 728 . 1 1 86 86 MET HA H 1 4.991 0.02 . . . . . . . . . . 5022 1 729 . 1 1 86 86 MET CB C 13 33.062 0.2 . . . . . . . . . . 5022 1 730 . 1 1 86 86 MET HB2 H 1 1.781 0.02 . . . . . . . . . . 5022 1 731 . 1 1 86 86 MET CG C 13 31.914 0.2 . . . . . . . . . . 5022 1 732 . 1 1 86 86 MET HG2 H 1 2.415 0.02 . . . . . . . . . . 5022 1 733 . 1 1 86 86 MET HE1 H 1 2.021 0.02 . . . . . . . . . . 5022 1 734 . 1 1 86 86 MET HE2 H 1 2.021 0.02 . . . . . . . . . . 5022 1 735 . 1 1 86 86 MET HE3 H 1 2.021 0.02 . . . . . . . . . . 5022 1 736 . 1 1 86 86 MET CE C 13 17.714 0.2 . . . . . . . . . . 5022 1 737 . 1 1 87 87 ASN N N 15 117.469 0.2 . . . . . . . . . . 5022 1 738 . 1 1 87 87 ASN H H 1 6.999 0.02 . . . . . . . . . . 5022 1 739 . 1 1 87 87 ASN CA C 13 53.961 0.2 . . . . . . . . . . 5022 1 740 . 1 1 87 87 ASN HA H 1 4.716 0.02 . . . . . . . . . . 5022 1 741 . 1 1 87 87 ASN CB C 13 38.696 0.2 . . . . . . . . . . 5022 1 742 . 1 1 87 87 ASN HB2 H 1 3.310 0.02 . . . . . . . . . . 5022 1 743 . 1 1 87 87 ASN HB3 H 1 2.804 0.02 . . . . . . . . . . 5022 1 744 . 1 1 88 88 SER N N 15 123.701 0.2 . . . . . . . . . . 5022 1 745 . 1 1 88 88 SER H H 1 9.272 0.02 . . . . . . . . . . 5022 1 746 . 1 1 88 88 SER CA C 13 60.688 0.2 . . . . . . . . . . 5022 1 747 . 1 1 88 88 SER HA H 1 4.670 0.02 . . . . . . . . . . 5022 1 748 . 1 1 88 88 SER CB C 13 62.795 0.2 . . . . . . . . . . 5022 1 749 . 1 1 88 88 SER HB2 H 1 4.127 0.02 . . . . . . . . . . 5022 1 750 . 1 1 89 89 ALA N N 15 124.184 0.2 . . . . . . . . . . 5022 1 751 . 1 1 89 89 ALA H H 1 8.691 0.02 . . . . . . . . . . 5022 1 752 . 1 1 89 89 ALA CA C 13 52.688 0.2 . . . . . . . . . . 5022 1 753 . 1 1 89 89 ALA HA H 1 4.298 0.02 . . . . . . . . . . 5022 1 754 . 1 1 89 89 ALA HB1 H 1 1.182 0.02 . . . . . . . . . . 5022 1 755 . 1 1 89 89 ALA HB2 H 1 1.182 0.02 . . . . . . . . . . 5022 1 756 . 1 1 89 89 ALA HB3 H 1 1.182 0.02 . . . . . . . . . . 5022 1 757 . 1 1 89 89 ALA CB C 13 18.245 0.2 . . . . . . . . . . 5022 1 758 . 1 1 90 90 TYR N N 15 118.929 0.2 . . . . . . . . . . 5022 1 759 . 1 1 90 90 TYR H H 1 8.021 0.02 . . . . . . . . . . 5022 1 760 . 1 1 90 90 TYR CA C 13 56.212 0.2 . . . . . . . . . . 5022 1 761 . 1 1 90 90 TYR HA H 1 4.850 0.02 . . . . . . . . . . 5022 1 762 . 1 1 90 90 TYR CB C 13 40.781 0.2 . . . . . . . . . . 5022 1 763 . 1 1 90 90 TYR HB2 H 1 3.311 0.02 . . . . . . . . . . 5022 1 764 . 1 1 90 90 TYR HB3 H 1 2.881 0.02 . . . . . . . . . . 5022 1 765 . 1 1 90 90 TYR HD1 H 1 7.178 0.02 . . . . . . . . . . 5022 1 766 . 1 1 90 90 TYR HE1 H 1 6.889 0.02 . . . . . . . . . . 5022 1 767 . 1 1 91 91 SER N N 15 117.256 0.2 . . . . . . . . . . 5022 1 768 . 1 1 91 91 SER H H 1 8.693 0.02 . . . . . . . . . . 5022 1 769 . 1 1 91 91 SER CA C 13 56.280 0.2 . . . . . . . . . . 5022 1 770 . 1 1 91 91 SER HA H 1 5.120 0.02 . . . . . . . . . . 5022 1 771 . 1 1 91 91 SER CB C 13 63.808 0.2 . . . . . . . . . . 5022 1 772 . 1 1 91 91 SER HB2 H 1 3.849 0.02 . . . . . . . . . . 5022 1 773 . 1 1 91 91 SER HB3 H 1 4.038 0.02 . . . . . . . . . . 5022 1 774 . 1 1 92 92 PRO CA C 13 62.807 0.2 . . . . . . . . . . 5022 1 775 . 1 1 92 92 PRO HA H 1 4.470 0.02 . . . . . . . . . . 5022 1 776 . 1 1 92 92 PRO CB C 13 32.756 0.2 . . . . . . . . . . 5022 1 777 . 1 1 93 93 ILE N N 15 123.791 0.2 . . . . . . . . . . 5022 1 778 . 1 1 93 93 ILE H H 1 8.765 0.02 . . . . . . . . . . 5022 1 779 . 1 1 93 93 ILE CA C 13 60.148 0.2 . . . . . . . . . . 5022 1 780 . 1 1 93 93 ILE HA H 1 4.786 0.02 . . . . . . . . . . 5022 1 781 . 1 1 93 93 ILE CB C 13 40.161 0.2 . . . . . . . . . . 5022 1 782 . 1 1 93 93 ILE HB H 1 1.886 0.02 . . . . . . . . . . 5022 1 783 . 1 1 93 93 ILE HG21 H 1 0.940 0.02 . . . . . . . . . . 5022 1 784 . 1 1 93 93 ILE HG22 H 1 0.940 0.02 . . . . . . . . . . 5022 1 785 . 1 1 93 93 ILE HG23 H 1 0.940 0.02 . . . . . . . . . . 5022 1 786 . 1 1 93 93 ILE CG2 C 13 17.123 0.2 . . . . . . . . . . 5022 1 787 . 1 1 93 93 ILE CG1 C 13 27.188 0.2 . . . . . . . . . . 5022 1 788 . 1 1 93 93 ILE HG12 H 1 1.690 0.02 . . . . . . . . . . 5022 1 789 . 1 1 93 93 ILE HD11 H 1 1.204 0.02 . . . . . . . . . . 5022 1 790 . 1 1 93 93 ILE HD12 H 1 1.204 0.02 . . . . . . . . . . 5022 1 791 . 1 1 93 93 ILE HD13 H 1 1.204 0.02 . . . . . . . . . . 5022 1 792 . 1 1 93 93 ILE CD1 C 13 14.209 0.2 . . . . . . . . . . 5022 1 793 . 1 1 94 94 THR N N 15 124.731 0.2 . . . . . . . . . . 5022 1 794 . 1 1 94 94 THR H H 1 8.847 0.02 . . . . . . . . . . 5022 1 795 . 1 1 94 94 THR CA C 13 63.140 0.2 . . . . . . . . . . 5022 1 796 . 1 1 94 94 THR HA H 1 4.464 0.02 . . . . . . . . . . 5022 1 797 . 1 1 94 94 THR CB C 13 69.059 0.2 . . . . . . . . . . 5022 1 798 . 1 1 94 94 THR HB H 1 4.151 0.02 . . . . . . . . . . 5022 1 799 . 1 1 94 94 THR HG21 H 1 1.234 0.02 . . . . . . . . . . 5022 1 800 . 1 1 94 94 THR HG22 H 1 1.234 0.02 . . . . . . . . . . 5022 1 801 . 1 1 94 94 THR HG23 H 1 1.234 0.02 . . . . . . . . . . 5022 1 802 . 1 1 94 94 THR CG2 C 13 21.747 0.2 . . . . . . . . . . 5022 1 803 . 1 1 95 95 ILE N N 15 129.306 0.2 . . . . . . . . . . 5022 1 804 . 1 1 95 95 ILE H H 1 8.126 0.02 . . . . . . . . . . 5022 1 805 . 1 1 95 95 ILE CA C 13 58.144 0.2 . . . . . . . . . . 5022 1 806 . 1 1 95 95 ILE HA H 1 4.426 0.02 . . . . . . . . . . 5022 1 807 . 1 1 95 95 ILE CB C 13 37.012 0.2 . . . . . . . . . . 5022 1 808 . 1 1 95 95 ILE HB H 1 1.913 0.02 . . . . . . . . . . 5022 1 809 . 1 1 95 95 ILE HG21 H 1 0.878 0.02 . . . . . . . . . . 5022 1 810 . 1 1 95 95 ILE HG22 H 1 0.878 0.02 . . . . . . . . . . 5022 1 811 . 1 1 95 95 ILE HG23 H 1 0.878 0.02 . . . . . . . . . . 5022 1 812 . 1 1 95 95 ILE CG2 C 13 17.099 0.2 . . . . . . . . . . 5022 1 813 . 1 1 95 95 ILE CG1 C 13 26.781 0.2 . . . . . . . . . . 5022 1 814 . 1 1 95 95 ILE HG12 H 1 1.225 0.02 . . . . . . . . . . 5022 1 815 . 1 1 95 95 ILE HD11 H 1 0.724 0.02 . . . . . . . . . . 5022 1 816 . 1 1 95 95 ILE HD12 H 1 0.724 0.02 . . . . . . . . . . 5022 1 817 . 1 1 95 95 ILE HD13 H 1 0.724 0.02 . . . . . . . . . . 5022 1 818 . 1 1 95 95 ILE CD1 C 13 9.868 0.2 . . . . . . . . . . 5022 1 819 . 1 1 96 96 SER N N 15 124.635 0.2 . . . . . . . . . . 5022 1 820 . 1 1 96 96 SER H H 1 9.123 0.02 . . . . . . . . . . 5022 1 821 . 1 1 96 96 SER CA C 13 59.607 0.2 . . . . . . . . . . 5022 1 822 . 1 1 96 96 SER HA H 1 4.573 0.02 . . . . . . . . . . 5022 1 823 . 1 1 96 96 SER CB C 13 63.387 0.2 . . . . . . . . . . 5022 1 824 . 1 1 96 96 SER HB2 H 1 4.084 0.02 . . . . . . . . . . 5022 1 825 . 1 1 97 97 SER N N 15 115.500 0.2 . . . . . . . . . . 5022 1 826 . 1 1 97 97 SER H H 1 8.183 0.02 . . . . . . . . . . 5022 1 827 . 1 1 97 97 SER CA C 13 59.319 0.2 . . . . . . . . . . 5022 1 828 . 1 1 97 97 SER HA H 1 4.500 0.02 . . . . . . . . . . 5022 1 829 . 1 1 97 97 SER CB C 13 63.643 0.2 . . . . . . . . . . 5022 1 830 . 1 1 97 97 SER HB2 H 1 4.068 0.02 . . . . . . . . . . 5022 1 831 . 1 1 98 98 GLU N N 15 122.011 0.2 . . . . . . . . . . 5022 1 832 . 1 1 98 98 GLU H H 1 8.839 0.02 . . . . . . . . . . 5022 1 833 . 1 1 98 98 GLU CA C 13 57.778 0.2 . . . . . . . . . . 5022 1 834 . 1 1 98 98 GLU HA H 1 4.224 0.02 . . . . . . . . . . 5022 1 835 . 1 1 98 98 GLU CB C 13 29.386 0.2 . . . . . . . . . . 5022 1 836 . 1 1 98 98 GLU HB2 H 1 2.005 0.02 . . . . . . . . . . 5022 1 837 . 1 1 98 98 GLU HB3 H 1 2.246 0.02 . . . . . . . . . . 5022 1 838 . 1 1 98 98 GLU CG C 13 36.456 0.2 . . . . . . . . . . 5022 1 839 . 1 1 98 98 GLU HG2 H 1 2.343 0.02 . . . . . . . . . . 5022 1 840 . 1 1 99 99 ASP N N 15 119.855 0.2 . . . . . . . . . . 5022 1 841 . 1 1 99 99 ASP H H 1 8.004 0.02 . . . . . . . . . . 5022 1 842 . 1 1 99 99 ASP CA C 13 54.404 0.2 . . . . . . . . . . 5022 1 843 . 1 1 99 99 ASP HA H 1 4.793 0.02 . . . . . . . . . . 5022 1 844 . 1 1 99 99 ASP CB C 13 41.790 0.2 . . . . . . . . . . 5022 1 845 . 1 1 99 99 ASP HB2 H 1 2.782 0.02 . . . . . . . . . . 5022 1 846 . 1 1 100 100 THR N N 15 112.801 0.2 . . . . . . . . . . 5022 1 847 . 1 1 100 100 THR H H 1 8.078 0.02 . . . . . . . . . . 5022 1 848 . 1 1 100 100 THR CA C 13 61.394 0.2 . . . . . . . . . . 5022 1 849 . 1 1 100 100 THR HA H 1 4.451 0.02 . . . . . . . . . . 5022 1 850 . 1 1 100 100 THR CB C 13 69.521 0.2 . . . . . . . . . . 5022 1 851 . 1 1 100 100 THR HB H 1 4.276 0.02 . . . . . . . . . . 5022 1 852 . 1 1 100 100 THR HG21 H 1 1.233 0.02 . . . . . . . . . . 5022 1 853 . 1 1 100 100 THR HG22 H 1 1.233 0.02 . . . . . . . . . . 5022 1 854 . 1 1 100 100 THR HG23 H 1 1.233 0.02 . . . . . . . . . . 5022 1 855 . 1 1 100 100 THR CG2 C 13 21.634 0.2 . . . . . . . . . . 5022 1 856 . 1 1 101 101 LEU N N 15 126.618 0.2 . . . . . . . . . . 5022 1 857 . 1 1 101 101 LEU H H 1 7.975 0.02 . . . . . . . . . . 5022 1 858 . 1 1 101 101 LEU CA C 13 54.389 0.2 . . . . . . . . . . 5022 1 859 . 1 1 101 101 LEU HA H 1 4.475 0.02 . . . . . . . . . . 5022 1 860 . 1 1 101 101 LEU CB C 13 42.900 0.2 . . . . . . . . . . 5022 1 861 . 1 1 101 101 LEU HB2 H 1 1.911 0.02 . . . . . . . . . . 5022 1 862 . 1 1 101 101 LEU CG C 13 26.376 0.2 . . . . . . . . . . 5022 1 863 . 1 1 101 101 LEU HG H 1 1.423 0.02 . . . . . . . . . . 5022 1 864 . 1 1 101 101 LEU CD1 C 13 23.670 0.2 . . . . . . . . . . 5022 1 865 . 1 1 101 101 LEU HD11 H 1 0.811 0.02 . . . . . . . . . . 5022 1 866 . 1 1 101 101 LEU HD12 H 1 0.811 0.02 . . . . . . . . . . 5022 1 867 . 1 1 101 101 LEU HD13 H 1 0.811 0.02 . . . . . . . . . . 5022 1 868 . 1 1 102 102 ASP N N 15 130.455 0.2 . . . . . . . . . . 5022 1 869 . 1 1 102 102 ASP H H 1 9.179 0.02 . . . . . . . . . . 5022 1 870 . 1 1 102 102 ASP CA C 13 52.828 0.2 . . . . . . . . . . 5022 1 871 . 1 1 102 102 ASP HA H 1 4.949 0.02 . . . . . . . . . . 5022 1 872 . 1 1 102 102 ASP CB C 13 41.320 0.2 . . . . . . . . . . 5022 1 873 . 1 1 102 102 ASP HB2 H 1 2.902 0.02 . . . . . . . . . . 5022 1 874 . 1 1 102 102 ASP HB3 H 1 2.520 0.02 . . . . . . . . . . 5022 1 875 . 1 1 103 103 VAL N N 15 124.192 0.2 . . . . . . . . . . 5022 1 876 . 1 1 103 103 VAL H H 1 8.421 0.02 . . . . . . . . . . 5022 1 877 . 1 1 103 103 VAL CA C 13 62.221 0.2 . . . . . . . . . . 5022 1 878 . 1 1 103 103 VAL HA H 1 4.241 0.02 . . . . . . . . . . 5022 1 879 . 1 1 103 103 VAL CB C 13 32.779 0.2 . . . . . . . . . . 5022 1 880 . 1 1 103 103 VAL HB H 1 2.103 0.02 . . . . . . . . . . 5022 1 881 . 1 1 103 103 VAL CG1 C 13 20.950 0.2 . . . . . . . . . . 5022 1 882 . 1 1 103 103 VAL HG11 H 1 0.909 0.02 . . . . . . . . . . 5022 1 883 . 1 1 103 103 VAL HG12 H 1 0.909 0.02 . . . . . . . . . . 5022 1 884 . 1 1 103 103 VAL HG13 H 1 0.909 0.02 . . . . . . . . . . 5022 1 885 . 1 1 104 104 PHE N N 15 129.704 0.2 . . . . . . . . . . 5022 1 886 . 1 1 104 104 PHE H H 1 9.225 0.02 . . . . . . . . . . 5022 1 887 . 1 1 104 104 PHE CA C 13 58.602 0.2 . . . . . . . . . . 5022 1 888 . 1 1 104 104 PHE HA H 1 4.606 0.02 . . . . . . . . . . 5022 1 889 . 1 1 104 104 PHE CB C 13 39.772 0.2 . . . . . . . . . . 5022 1 890 . 1 1 104 104 PHE HB2 H 1 2.836 0.02 . . . . . . . . . . 5022 1 891 . 1 1 104 104 PHE HD1 H 1 6.925 0.02 . . . . . . . . . . 5022 1 892 . 1 1 105 105 GLY N N 15 103.554 0.2 . . . . . . . . . . 5022 1 893 . 1 1 105 105 GLY H H 1 7.399 0.02 . . . . . . . . . . 5022 1 894 . 1 1 105 105 GLY CA C 13 44.795 0.2 . . . . . . . . . . 5022 1 895 . 1 1 105 105 GLY HA2 H 1 3.616 0.02 . . . . . . . . . . 5022 1 896 . 1 1 105 105 GLY HA3 H 1 4.421 0.02 . . . . . . . . . . 5022 1 897 . 1 1 106 106 VAL N N 15 120.604 0.2 . . . . . . . . . . 5022 1 898 . 1 1 106 106 VAL H H 1 7.882 0.02 . . . . . . . . . . 5022 1 899 . 1 1 106 106 VAL CA C 13 61.172 0.2 . . . . . . . . . . 5022 1 900 . 1 1 106 106 VAL HA H 1 4.318 0.02 . . . . . . . . . . 5022 1 901 . 1 1 106 106 VAL CB C 13 33.980 0.2 . . . . . . . . . . 5022 1 902 . 1 1 106 106 VAL HB H 1 1.942 0.02 . . . . . . . . . . 5022 1 903 . 1 1 106 106 VAL CG1 C 13 20.805 0.2 . . . . . . . . . . 5022 1 904 . 1 1 106 106 VAL HG11 H 1 0.903 0.02 . . . . . . . . . . 5022 1 905 . 1 1 106 106 VAL HG12 H 1 0.903 0.02 . . . . . . . . . . 5022 1 906 . 1 1 106 106 VAL HG13 H 1 0.903 0.02 . . . . . . . . . . 5022 1 907 . 1 1 107 107 VAL N N 15 128.884 0.2 . . . . . . . . . . 5022 1 908 . 1 1 107 107 VAL H H 1 9.250 0.02 . . . . . . . . . . 5022 1 909 . 1 1 107 107 VAL CA C 13 63.154 0.2 . . . . . . . . . . 5022 1 910 . 1 1 107 107 VAL HA H 1 5.381 0.02 . . . . . . . . . . 5022 1 911 . 1 1 107 107 VAL HB H 1 1.973 0.02 . . . . . . . . . . 5022 1 912 . 1 1 107 107 VAL CG1 C 13 18.062 0.2 . . . . . . . . . . 5022 1 913 . 1 1 107 107 VAL HG11 H 1 0.739 0.02 . . . . . . . . . . 5022 1 914 . 1 1 107 107 VAL HG12 H 1 0.739 0.02 . . . . . . . . . . 5022 1 915 . 1 1 107 107 VAL HG13 H 1 0.739 0.02 . . . . . . . . . . 5022 1 916 . 1 1 108 108 ILE N N 15 121.306 0.2 . . . . . . . . . . 5022 1 917 . 1 1 108 108 ILE H H 1 8.886 0.02 . . . . . . . . . . 5022 1 918 . 1 1 108 108 ILE CA C 13 62.439 0.2 . . . . . . . . . . 5022 1 919 . 1 1 108 108 ILE HA H 1 4.167 0.02 . . . . . . . . . . 5022 1 920 . 1 1 108 108 ILE CB C 13 39.276 0.2 . . . . . . . . . . 5022 1 921 . 1 1 108 108 ILE HB H 1 1.687 0.02 . . . . . . . . . . 5022 1 922 . 1 1 108 108 ILE HG21 H 1 0.843 0.02 . . . . . . . . . . 5022 1 923 . 1 1 108 108 ILE HG22 H 1 0.843 0.02 . . . . . . . . . . 5022 1 924 . 1 1 108 108 ILE HG23 H 1 0.843 0.02 . . . . . . . . . . 5022 1 925 . 1 1 108 108 ILE CG2 C 13 17.580 0.2 . . . . . . . . . . 5022 1 926 . 1 1 108 108 ILE HG12 H 1 1.182 0.02 . . . . . . . . . . 5022 1 927 . 1 1 108 108 ILE HD11 H 1 0.861 0.02 . . . . . . . . . . 5022 1 928 . 1 1 108 108 ILE HD12 H 1 0.861 0.02 . . . . . . . . . . 5022 1 929 . 1 1 108 108 ILE HD13 H 1 0.861 0.02 . . . . . . . . . . 5022 1 930 . 1 1 108 108 ILE CD1 C 13 13.287 0.2 . . . . . . . . . . 5022 1 931 . 1 1 109 109 HIS N N 15 119.021 0.2 . . . . . . . . . . 5022 1 932 . 1 1 109 109 HIS H H 1 7.692 0.02 . . . . . . . . . . 5022 1 933 . 1 1 109 109 HIS CA C 13 55.522 0.2 . . . . . . . . . . 5022 1 934 . 1 1 109 109 HIS HA H 1 5.740 0.02 . . . . . . . . . . 5022 1 935 . 1 1 109 109 HIS HB2 H 1 3.025 0.02 . . . . . . . . . . 5022 1 936 . 1 1 109 109 HIS HD1 H 1 6.866 0.02 . . . . . . . . . . 5022 1 937 . 1 1 109 109 HIS HE1 H 1 7.924 0.02 . . . . . . . . . . 5022 1 938 . 1 1 110 110 VAL N N 15 120.694 0.2 . . . . . . . . . . 5022 1 939 . 1 1 110 110 VAL H H 1 8.571 0.02 . . . . . . . . . . 5022 1 940 . 1 1 111 111 VAL N N 15 128.281 0.2 . . . . . . . . . . 5022 1 941 . 1 1 111 111 VAL H H 1 9.883 0.02 . . . . . . . . . . 5022 1 942 . 1 1 111 111 VAL CA C 13 60.595 0.2 . . . . . . . . . . 5022 1 943 . 1 1 111 111 VAL HA H 1 5.048 0.02 . . . . . . . . . . 5022 1 944 . 1 1 111 111 VAL CB C 13 36.302 0.2 . . . . . . . . . . 5022 1 945 . 1 1 111 111 VAL HB H 1 1.971 0.02 . . . . . . . . . . 5022 1 946 . 1 1 111 111 VAL HG11 H 1 0.886 0.02 . . . . . . . . . . 5022 1 947 . 1 1 111 111 VAL HG12 H 1 0.886 0.02 . . . . . . . . . . 5022 1 948 . 1 1 111 111 VAL HG13 H 1 0.886 0.02 . . . . . . . . . . 5022 1 949 . 1 1 111 111 VAL HG21 H 1 1.030 0.02 . . . . . . . . . . 5022 1 950 . 1 1 111 111 VAL HG22 H 1 1.030 0.02 . . . . . . . . . . 5022 1 951 . 1 1 111 111 VAL HG23 H 1 1.030 0.02 . . . . . . . . . . 5022 1 952 . 1 1 111 111 VAL CG1 C 13 22.213 0.2 . . . . . . . . . . 5022 1 953 . 1 1 111 111 VAL CG2 C 13 20.912 0.2 . . . . . . . . . . 5022 1 954 . 1 1 112 112 LYS N N 15 129.317 0.2 . . . . . . . . . . 5022 1 955 . 1 1 112 112 LYS H H 1 9.590 0.02 . . . . . . . . . . 5022 1 956 . 1 1 112 112 LYS CA C 13 54.296 0.2 . . . . . . . . . . 5022 1 957 . 1 1 112 112 LYS CB C 13 34.385 0.2 . . . . . . . . . . 5022 1 958 . 1 1 113 113 ALA N N 15 128.993 0.2 . . . . . . . . . . 5022 1 959 . 1 1 113 113 ALA H H 1 8.988 0.02 . . . . . . . . . . 5022 1 960 . 1 1 113 113 ALA CA C 13 52.037 0.2 . . . . . . . . . . 5022 1 961 . 1 1 113 113 ALA HA H 1 5.200 0.02 . . . . . . . . . . 5022 1 962 . 1 1 113 113 ALA HB1 H 1 1.676 0.02 . . . . . . . . . . 5022 1 963 . 1 1 113 113 ALA HB2 H 1 1.676 0.02 . . . . . . . . . . 5022 1 964 . 1 1 113 113 ALA HB3 H 1 1.676 0.02 . . . . . . . . . . 5022 1 965 . 1 1 113 113 ALA CB C 13 19.087 0.2 . . . . . . . . . . 5022 1 966 . 1 1 114 114 MET N N 15 120.910 0.2 . . . . . . . . . . 5022 1 967 . 1 1 114 114 MET H H 1 7.892 0.02 . . . . . . . . . . 5022 1 968 . 1 1 114 114 MET CA C 13 53.602 0.2 . . . . . . . . . . 5022 1 969 . 1 1 114 114 MET CB C 13 32.832 0.2 . . . . . . . . . . 5022 1 970 . 1 1 115 115 ARG N N 15 126.591 0.2 . . . . . . . . . . 5022 1 971 . 1 1 115 115 ARG H H 1 7.746 0.02 . . . . . . . . . . 5022 1 972 . 1 1 115 115 ARG CA C 13 57.145 0.2 . . . . . . . . . . 5022 1 973 . 1 1 115 115 ARG HA H 1 4.279 0.02 . . . . . . . . . . 5022 1 974 . 1 1 115 115 ARG CB C 13 32.991 0.2 . . . . . . . . . . 5022 1 975 . 1 1 115 115 ARG HB2 H 1 1.925 0.02 . . . . . . . . . . 5022 1 976 . 1 1 115 115 ARG CG C 13 27.643 0.2 . . . . . . . . . . 5022 1 977 . 1 1 115 115 ARG HG2 H 1 1.642 0.02 . . . . . . . . . . 5022 1 978 . 1 1 115 115 ARG CD C 13 43.105 0.2 . . . . . . . . . . 5022 1 979 . 1 1 115 115 ARG HD2 H 1 3.204 0.02 . . . . . . . . . . 5022 1 stop_ save_