data_5619 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5619 _Entry.Title ; Resonance assignments for the methionine sulfoxide reductase B from Bacillus subtilis, Northeast Structural Genomics Consortium target SR10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-12-09 _Entry.Accession_date 2002-12-09 _Entry.Last_release_date 2002-12-27 _Entry.Original_release_date 2002-12-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Deyou Zheng . . . 5619 2 John Cort . R. . 5619 3 Yiwen Chiang . . . 5619 4 Michael Kennedy . A. . 5619 5 Gaetano Montelione . T. . 5619 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5619 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 259 5619 '13C chemical shifts' 447 5619 '15N chemical shifts' 136 5619 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-12-27 2002-12-09 original author . 5619 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5619 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 13C and 15N resonance assignments for methionine sulfoxide reductase B from Bacillus subtilis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 183 _Citation.Page_last 184 _Citation.Year 2003 _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 Deyou Zheng . . . 5619 1 2 John Cort . R. . 5619 1 3 Yiwen Chiang . . . 5619 1 4 Thomas Acton . . . 5619 1 5 Michael Kennedy . A. . 5619 1 6 Gaetano Montelione . T. . 5619 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'methionine sulfoxide reductase' 5619 1 AutoAssign 5619 1 'structural proteomics' 5619 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MsrB _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MsrB _Assembly.Entry_ID 5619 _Assembly.ID 1 _Assembly.Name 'methionine sulfoxide reductase B' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 1.8.4.6 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5619 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 'Methionine sulfoxide reductase' 1 $MsrB . . . native . . . . . 5619 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'methionine sulfoxide reductase B' system 5619 1 MsrB abbreviation 5619 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'peptide methionine sulfoxide reductase msrB' 5619 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MsrB _Entity.Sf_category entity _Entity.Sf_framecode MsrB _Entity.Entry_ID 5619 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'methionine sulfoxide reductase msrB' _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 ; MAYNKEEKIKSLNRMQYEVT QNNGTEPPFQNEYWDHKEEG LYVDIVSGKPLFTSKDKFDS QCGWPSFTKPIEEEVEEKLD TSHGMIRTEVRSRTADSHLG HVFNDGPGPNGLRYCINSAA LRFVPKHKLKEEGYESYLHL FNKLEHHHHHH ; _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 151 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 BMRB 17008 . SR10 . . . . . 100.00 151 100.00 100.00 3.00e-108 . . . . 5619 1 2 no PDB 2KZN . "Solution Nmr Structure Of Peptide Methionine Sulfoxide Reductase Msrb From Bacillus Subtilis, Northeast Structural Genomics Con" . . . . . 100.00 151 100.00 100.00 3.00e-108 . . . . 5619 1 3 no PDB 3E0O . "Crystal Structure Of Msrb" . . . . . 94.70 144 100.00 100.00 5.60e-102 . . . . 5619 1 4 no DBJ BAI85662 . "methionine sulfoxide reductase B [Bacillus subtilis subsp. natto BEST195]" . . . . . 95.36 144 98.61 98.61 4.44e-99 . . . . 5619 1 5 no DBJ BAM52650 . "methionine sulfoxide reductase B [Bacillus subtilis BEST7613]" . . . . . 94.70 143 100.00 100.00 5.24e-102 . . . . 5619 1 6 no DBJ BAM58225 . "methionine sulfoxide reductase B [Bacillus subtilis BEST7003]" . . . . . 94.70 143 100.00 100.00 5.24e-102 . . . . 5619 1 7 no DBJ GAK79338 . "methionine sulfoxide reductase B [Bacillus subtilis Miyagi-4]" . . . . . 95.36 144 98.61 98.61 4.44e-99 . . . . 5619 1 8 no EMBL CAB14086 . "peptide methionine R-sulfoxide reductase [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 94.70 143 100.00 100.00 5.24e-102 . . . . 5619 1 9 no EMBL CCU58667 . "Peptide methionine sulfoxide reductase MsrB [Bacillus subtilis E1]" . . . . . 95.36 144 97.92 98.61 1.29e-98 . . . . 5619 1 10 no EMBL CEI57380 . "peptide methionine sulfoxide reductase MsrB [Bacillus subtilis]" . . . . . 94.70 143 100.00 100.00 5.24e-102 . . . . 5619 1 11 no EMBL CEJ77805 . "peptide methionine sulfoxide reductase MsrB [Bacillus sp.]" . . . . . 94.70 143 100.00 100.00 5.24e-102 . . . . 5619 1 12 no GB AAA96648 . "54.8% identity with Neisseria gonorrhoeae regulatory protein PilB; putative [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 94.70 143 100.00 100.00 5.24e-102 . . . . 5619 1 13 no GB ADV92894 . "methionine sulfoxide reductase B [Bacillus subtilis BSn5]" . . . . . 95.36 144 98.61 98.61 4.44e-99 . . . . 5619 1 14 no GB AEP91184 . "methionine-R-sulfoxide reductase [Bacillus subtilis subsp. subtilis str. RO-NN-1]" . . . . . 95.36 144 97.92 98.61 7.58e-99 . . . . 5619 1 15 no GB AFQ58114 . "Peptide methionine R-sulfoxide reductase [Bacillus subtilis QB928]" . . . . . 94.70 143 100.00 100.00 5.24e-102 . . . . 5619 1 16 no GB AGA23472 . "Peptide methionine sulfoxide reductase MsrB [Bacillus subtilis subsp. subtilis str. BSP1]" . . . . . 95.36 144 98.61 98.61 4.44e-99 . . . . 5619 1 17 no REF NP_390051 . "peptide methionine sulfoxide reductase MsrB [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 94.70 143 100.00 100.00 5.24e-102 . . . . 5619 1 18 no REF WP_003230813 . "methionine sulfoxide reductase B [Bacillus subtilis]" . . . . . 94.70 143 100.00 100.00 5.24e-102 . . . . 5619 1 19 no REF WP_014477116 . "methionine sulfoxide reductase B [Bacillus subtilis]" . . . . . 95.36 144 97.92 98.61 7.58e-99 . . . . 5619 1 20 no REF WP_014480061 . "MULTISPECIES: methionine sulfoxide reductase B [Bacillales]" . . . . . 95.36 144 98.61 98.61 4.44e-99 . . . . 5619 1 21 no REF WP_021481498 . "MULTISPECIES: methionine sulfoxide reductase B [Bacillus]" . . . . . 95.36 144 97.92 98.61 1.29e-98 . . . . 5619 1 22 no SP P54155 . "RecName: Full=Peptide methionine sulfoxide reductase MsrB; AltName: Full=Peptide-methionine (R)-S-oxide reductase [Bacillus sub" . . . . . 94.70 143 100.00 100.00 5.24e-102 . . . . 5619 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'methionine sulfoxide reductase msrB' common 5619 1 MsrB abbreviation 5619 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5619 1 2 . ALA . 5619 1 3 . TYR . 5619 1 4 . ASN . 5619 1 5 . LYS . 5619 1 6 . GLU . 5619 1 7 . GLU . 5619 1 8 . LYS . 5619 1 9 . ILE . 5619 1 10 . LYS . 5619 1 11 . SER . 5619 1 12 . LEU . 5619 1 13 . ASN . 5619 1 14 . ARG . 5619 1 15 . MET . 5619 1 16 . GLN . 5619 1 17 . TYR . 5619 1 18 . GLU . 5619 1 19 . VAL . 5619 1 20 . THR . 5619 1 21 . GLN . 5619 1 22 . ASN . 5619 1 23 . ASN . 5619 1 24 . GLY . 5619 1 25 . THR . 5619 1 26 . GLU . 5619 1 27 . PRO . 5619 1 28 . PRO . 5619 1 29 . PHE . 5619 1 30 . GLN . 5619 1 31 . ASN . 5619 1 32 . GLU . 5619 1 33 . TYR . 5619 1 34 . TRP . 5619 1 35 . ASP . 5619 1 36 . HIS . 5619 1 37 . LYS . 5619 1 38 . GLU . 5619 1 39 . GLU . 5619 1 40 . GLY . 5619 1 41 . LEU . 5619 1 42 . TYR . 5619 1 43 . VAL . 5619 1 44 . ASP . 5619 1 45 . ILE . 5619 1 46 . VAL . 5619 1 47 . SER . 5619 1 48 . GLY . 5619 1 49 . LYS . 5619 1 50 . PRO . 5619 1 51 . LEU . 5619 1 52 . PHE . 5619 1 53 . THR . 5619 1 54 . SER . 5619 1 55 . LYS . 5619 1 56 . ASP . 5619 1 57 . LYS . 5619 1 58 . PHE . 5619 1 59 . ASP . 5619 1 60 . SER . 5619 1 61 . GLN . 5619 1 62 . CYS . 5619 1 63 . GLY . 5619 1 64 . TRP . 5619 1 65 . PRO . 5619 1 66 . SER . 5619 1 67 . PHE . 5619 1 68 . THR . 5619 1 69 . LYS . 5619 1 70 . PRO . 5619 1 71 . ILE . 5619 1 72 . GLU . 5619 1 73 . GLU . 5619 1 74 . GLU . 5619 1 75 . VAL . 5619 1 76 . GLU . 5619 1 77 . GLU . 5619 1 78 . LYS . 5619 1 79 . LEU . 5619 1 80 . ASP . 5619 1 81 . THR . 5619 1 82 . SER . 5619 1 83 . HIS . 5619 1 84 . GLY . 5619 1 85 . MET . 5619 1 86 . ILE . 5619 1 87 . ARG . 5619 1 88 . THR . 5619 1 89 . GLU . 5619 1 90 . VAL . 5619 1 91 . ARG . 5619 1 92 . SER . 5619 1 93 . ARG . 5619 1 94 . THR . 5619 1 95 . ALA . 5619 1 96 . ASP . 5619 1 97 . SER . 5619 1 98 . HIS . 5619 1 99 . LEU . 5619 1 100 . GLY . 5619 1 101 . HIS . 5619 1 102 . VAL . 5619 1 103 . PHE . 5619 1 104 . ASN . 5619 1 105 . ASP . 5619 1 106 . GLY . 5619 1 107 . PRO . 5619 1 108 . GLY . 5619 1 109 . PRO . 5619 1 110 . ASN . 5619 1 111 . GLY . 5619 1 112 . LEU . 5619 1 113 . ARG . 5619 1 114 . TYR . 5619 1 115 . CYS . 5619 1 116 . ILE . 5619 1 117 . ASN . 5619 1 118 . SER . 5619 1 119 . ALA . 5619 1 120 . ALA . 5619 1 121 . LEU . 5619 1 122 . ARG . 5619 1 123 . PHE . 5619 1 124 . VAL . 5619 1 125 . PRO . 5619 1 126 . LYS . 5619 1 127 . HIS . 5619 1 128 . LYS . 5619 1 129 . LEU . 5619 1 130 . LYS . 5619 1 131 . GLU . 5619 1 132 . GLU . 5619 1 133 . GLY . 5619 1 134 . TYR . 5619 1 135 . GLU . 5619 1 136 . SER . 5619 1 137 . TYR . 5619 1 138 . LEU . 5619 1 139 . HIS . 5619 1 140 . LEU . 5619 1 141 . PHE . 5619 1 142 . ASN . 5619 1 143 . LYS . 5619 1 144 . LEU . 5619 1 145 . GLU . 5619 1 146 . HIS . 5619 1 147 . HIS . 5619 1 148 . HIS . 5619 1 149 . HIS . 5619 1 150 . HIS . 5619 1 151 . HIS . 5619 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5619 1 . ALA 2 2 5619 1 . TYR 3 3 5619 1 . ASN 4 4 5619 1 . LYS 5 5 5619 1 . GLU 6 6 5619 1 . GLU 7 7 5619 1 . LYS 8 8 5619 1 . ILE 9 9 5619 1 . LYS 10 10 5619 1 . SER 11 11 5619 1 . LEU 12 12 5619 1 . ASN 13 13 5619 1 . ARG 14 14 5619 1 . MET 15 15 5619 1 . GLN 16 16 5619 1 . TYR 17 17 5619 1 . GLU 18 18 5619 1 . VAL 19 19 5619 1 . THR 20 20 5619 1 . GLN 21 21 5619 1 . ASN 22 22 5619 1 . ASN 23 23 5619 1 . GLY 24 24 5619 1 . THR 25 25 5619 1 . GLU 26 26 5619 1 . PRO 27 27 5619 1 . PRO 28 28 5619 1 . PHE 29 29 5619 1 . GLN 30 30 5619 1 . ASN 31 31 5619 1 . GLU 32 32 5619 1 . TYR 33 33 5619 1 . TRP 34 34 5619 1 . ASP 35 35 5619 1 . HIS 36 36 5619 1 . LYS 37 37 5619 1 . GLU 38 38 5619 1 . GLU 39 39 5619 1 . GLY 40 40 5619 1 . LEU 41 41 5619 1 . TYR 42 42 5619 1 . VAL 43 43 5619 1 . ASP 44 44 5619 1 . ILE 45 45 5619 1 . VAL 46 46 5619 1 . SER 47 47 5619 1 . GLY 48 48 5619 1 . LYS 49 49 5619 1 . PRO 50 50 5619 1 . LEU 51 51 5619 1 . PHE 52 52 5619 1 . THR 53 53 5619 1 . SER 54 54 5619 1 . LYS 55 55 5619 1 . ASP 56 56 5619 1 . LYS 57 57 5619 1 . PHE 58 58 5619 1 . ASP 59 59 5619 1 . SER 60 60 5619 1 . GLN 61 61 5619 1 . CYS 62 62 5619 1 . GLY 63 63 5619 1 . TRP 64 64 5619 1 . PRO 65 65 5619 1 . SER 66 66 5619 1 . PHE 67 67 5619 1 . THR 68 68 5619 1 . LYS 69 69 5619 1 . PRO 70 70 5619 1 . ILE 71 71 5619 1 . GLU 72 72 5619 1 . GLU 73 73 5619 1 . GLU 74 74 5619 1 . VAL 75 75 5619 1 . GLU 76 76 5619 1 . GLU 77 77 5619 1 . LYS 78 78 5619 1 . LEU 79 79 5619 1 . ASP 80 80 5619 1 . THR 81 81 5619 1 . SER 82 82 5619 1 . HIS 83 83 5619 1 . GLY 84 84 5619 1 . MET 85 85 5619 1 . ILE 86 86 5619 1 . ARG 87 87 5619 1 . THR 88 88 5619 1 . GLU 89 89 5619 1 . VAL 90 90 5619 1 . ARG 91 91 5619 1 . SER 92 92 5619 1 . ARG 93 93 5619 1 . THR 94 94 5619 1 . ALA 95 95 5619 1 . ASP 96 96 5619 1 . SER 97 97 5619 1 . HIS 98 98 5619 1 . LEU 99 99 5619 1 . GLY 100 100 5619 1 . HIS 101 101 5619 1 . VAL 102 102 5619 1 . PHE 103 103 5619 1 . ASN 104 104 5619 1 . ASP 105 105 5619 1 . GLY 106 106 5619 1 . PRO 107 107 5619 1 . GLY 108 108 5619 1 . PRO 109 109 5619 1 . ASN 110 110 5619 1 . GLY 111 111 5619 1 . LEU 112 112 5619 1 . ARG 113 113 5619 1 . TYR 114 114 5619 1 . CYS 115 115 5619 1 . ILE 116 116 5619 1 . ASN 117 117 5619 1 . SER 118 118 5619 1 . ALA 119 119 5619 1 . ALA 120 120 5619 1 . LEU 121 121 5619 1 . ARG 122 122 5619 1 . PHE 123 123 5619 1 . VAL 124 124 5619 1 . PRO 125 125 5619 1 . LYS 126 126 5619 1 . HIS 127 127 5619 1 . LYS 128 128 5619 1 . LEU 129 129 5619 1 . LYS 130 130 5619 1 . GLU 131 131 5619 1 . GLU 132 132 5619 1 . GLY 133 133 5619 1 . TYR 134 134 5619 1 . GLU 135 135 5619 1 . SER 136 136 5619 1 . TYR 137 137 5619 1 . LEU 138 138 5619 1 . HIS 139 139 5619 1 . LEU 140 140 5619 1 . PHE 141 141 5619 1 . ASN 142 142 5619 1 . LYS 143 143 5619 1 . LEU 144 144 5619 1 . GLU 145 145 5619 1 . HIS 146 146 5619 1 . HIS 147 147 5619 1 . HIS 148 148 5619 1 . HIS 149 149 5619 1 . HIS 150 150 5619 1 . HIS 151 151 5619 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 5619 _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 $MsrB . 1423 . . 'Bacillus subtilis' 'Bacillus subtilis' . . Eubacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 5619 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 5619 _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 $MsrB . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5619 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5619 _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 'methionine sulfoxide reductase msrB' '[U-13C; U-15N; U-2H] with Val, Leu, Ile(delta) methyl protonated' . . 1 $MsrB . . 1.0 . . mM . . . . 5619 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5619 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.05 na 5619 1 temperature 293 1 K 5619 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5619 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID process 5619 1 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 5619 _Software.ID 2 _Software.Name AutoAssign _Software.Version 1.9 _Software.Details ; 1. Moseley, H.N., Monleon, D., and Montelione, G.T. (2001) Automatic determination of protein backbone resonance assignments from triple resonance nuclear magnetic resonance data. Methods Enzymol. 339: 91-108. 2. Zimmerman, D.E., Kulikowski, C.A., Huang, Y., Feng, W., Tashiro, M., Shimotakahara, S., Chien, C., Powers, R., and Montelione, G.T. (1997). Automated analysis of protein NMR assignments using methods from artificial intelligence. J. Mol. Biol. 269: 592-610. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated backbone assignments' 5619 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5619 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5619 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5619 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 5619 1 2 NMR_spectrometer_2 Varian INOVA . 750 . . . 5619 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 5619 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5619 1 2 '1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5619 1 3 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5619 1 4 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5619 1 5 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5619 1 6 HN(CO)CACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5619 1 7 H(CCCO)NH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5619 1 8 (H)CC(CO)NH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5619 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 5619 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5619 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5619 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5619 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5619 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5619 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HN(CO)CACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5619 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name H(CCCO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5619 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name (H)CC(CO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # 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 5619 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5619 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5619 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5619 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5619 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-15N HSQC' 1 $sample_1 . 5619 1 2 '1H-13C HSQC' 1 $sample_1 . 5619 1 3 HNCO 1 $sample_1 . 5619 1 4 HN(CA)CO 1 $sample_1 . 5619 1 5 HNCACB 1 $sample_1 . 5619 1 6 HN(CO)CACB 1 $sample_1 . 5619 1 7 H(CCCO)NH-TOCSY 1 $sample_1 . 5619 1 8 (H)CC(CO)NH-TOCSY 1 $sample_1 . 5619 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 TYR C C 13 173.5 0.2 . 1 . . . . . . . . 5619 1 2 . 1 1 3 3 TYR CA C 13 57.03 0.2 . 1 . . . . . . . . 5619 1 3 . 1 1 3 3 TYR CB C 13 38.25 0.2 . 1 . . . . . . . . 5619 1 4 . 1 1 4 4 ASN H H 1 8.37 0.01 . 1 . . . . . . . . 5619 1 5 . 1 1 4 4 ASN C C 13 174.1 0.2 . 1 . . . . . . . . 5619 1 6 . 1 1 4 4 ASN CA C 13 51.71 0.2 . 1 . . . . . . . . 5619 1 7 . 1 1 4 4 ASN CB C 13 38.53 0.2 . 1 . . . . . . . . 5619 1 8 . 1 1 4 4 ASN N N 15 124.5 0.1 . 1 . . . . . . . . 5619 1 9 . 1 1 5 5 LYS C C 13 176.7 0.2 . 1 . . . . . . . . 5619 1 10 . 1 1 5 5 LYS CA C 13 59.63 0.2 . 1 . . . . . . . . 5619 1 11 . 1 1 5 5 LYS CB C 13 31.95 0.2 . 1 . . . . . . . . 5619 1 12 . 1 1 5 5 LYS N N 15 126.4 0.1 . 1 . . . . . . . . 5619 1 13 . 1 1 5 5 LYS H H 1 8.51 0.01 . 1 . . . . . . . . 5619 1 14 . 1 1 6 6 GLU H H 1 8.29 0.01 . 1 . . . . . . . . 5619 1 15 . 1 1 6 6 GLU C C 13 179.1 0.2 . 1 . . . . . . . . 5619 1 16 . 1 1 6 6 GLU CA C 13 59.69 0.2 . 1 . . . . . . . . 5619 1 17 . 1 1 6 6 GLU CB C 13 28.23 0.2 . 1 . . . . . . . . 5619 1 18 . 1 1 6 6 GLU N N 15 117.5 0.1 . 1 . . . . . . . . 5619 1 19 . 1 1 7 7 GLU H H 1 7.94 0.01 . 1 . . . . . . . . 5619 1 20 . 1 1 7 7 GLU C C 13 179.4 0.2 . 1 . . . . . . . . 5619 1 21 . 1 1 7 7 GLU CA C 13 58.14 0.2 . 1 . . . . . . . . 5619 1 22 . 1 1 7 7 GLU CB C 13 28.79 0.2 . 1 . . . . . . . . 5619 1 23 . 1 1 7 7 GLU N N 15 118.1 0.1 . 1 . . . . . . . . 5619 1 24 . 1 1 8 8 LYS H H 1 8.16 0.01 . 1 . . . . . . . . 5619 1 25 . 1 1 8 8 LYS C C 13 180.7 0.2 . 1 . . . . . . . . 5619 1 26 . 1 1 8 8 LYS CA C 13 56.71 0.2 . 1 . . . . . . . . 5619 1 27 . 1 1 8 8 LYS CB C 13 30.53 0.2 . 1 . . . . . . . . 5619 1 28 . 1 1 8 8 LYS N N 15 119.7 0.1 . 1 . . . . . . . . 5619 1 29 . 1 1 9 9 ILE CD1 C 13 13.76 0.2 . 1 . . . . . . . . 5619 1 30 . 1 1 9 9 ILE HD11 H 1 0.82 0.01 . 1 . . . . . . . . 5619 1 31 . 1 1 9 9 ILE HD12 H 1 0.82 0.01 . 1 . . . . . . . . 5619 1 32 . 1 1 9 9 ILE HD13 H 1 0.82 0.01 . 1 . . . . . . . . 5619 1 33 . 1 1 9 9 ILE H H 1 8.67 0.01 . 1 . . . . . . . . 5619 1 34 . 1 1 9 9 ILE C C 13 178.2 0.2 . 1 . . . . . . . . 5619 1 35 . 1 1 9 9 ILE CA C 13 64.59 0.2 . 1 . . . . . . . . 5619 1 36 . 1 1 9 9 ILE CB C 13 36.51 0.2 . 1 . . . . . . . . 5619 1 37 . 1 1 9 9 ILE N N 15 119.2 0.1 . 1 . . . . . . . . 5619 1 38 . 1 1 10 10 LYS H H 1 7.59 0.01 . 1 . . . . . . . . 5619 1 39 . 1 1 10 10 LYS C C 13 176.8 0.2 . 1 . . . . . . . . 5619 1 40 . 1 1 10 10 LYS CA C 13 58.04 0.2 . 1 . . . . . . . . 5619 1 41 . 1 1 10 10 LYS CB C 13 31.57 0.2 . 1 . . . . . . . . 5619 1 42 . 1 1 10 10 LYS N N 15 118.8 0.1 . 1 . . . . . . . . 5619 1 43 . 1 1 11 11 SER H H 1 7.59 0.01 . 1 . . . . . . . . 5619 1 44 . 1 1 11 11 SER C C 13 174.1 0.2 . 1 . . . . . . . . 5619 1 45 . 1 1 11 11 SER CA C 13 58.41 0.2 . 1 . . . . . . . . 5619 1 46 . 1 1 11 11 SER CB C 13 63.71 0.2 . 1 . . . . . . . . 5619 1 47 . 1 1 11 11 SER N N 15 112.1 0.1 . 1 . . . . . . . . 5619 1 48 . 1 1 12 12 LEU CD1 C 13 21.47 0.2 . 1 . . . . . . . . 5619 1 49 . 1 1 12 12 LEU HD11 H 1 0.74 0.01 . 1 . . . . . . . . 5619 1 50 . 1 1 12 12 LEU HD12 H 1 0.74 0.01 . 1 . . . . . . . . 5619 1 51 . 1 1 12 12 LEU HD13 H 1 0.74 0.01 . 1 . . . . . . . . 5619 1 52 . 1 1 12 12 LEU CD2 C 13 25.89 0.2 . 1 . . . . . . . . 5619 1 53 . 1 1 12 12 LEU HD21 H 1 0.82 0.01 . 1 . . . . . . . . 5619 1 54 . 1 1 12 12 LEU HD22 H 1 0.82 0.01 . 1 . . . . . . . . 5619 1 55 . 1 1 12 12 LEU HD23 H 1 0.82 0.01 . 1 . . . . . . . . 5619 1 56 . 1 1 12 12 LEU H H 1 7.28 0.01 . 1 . . . . . . . . 5619 1 57 . 1 1 12 12 LEU C C 13 177.7 0.2 . 1 . . . . . . . . 5619 1 58 . 1 1 12 12 LEU CA C 13 54.56 0.2 . 1 . . . . . . . . 5619 1 59 . 1 1 12 12 LEU CB C 13 40.89 0.2 . 1 . . . . . . . . 5619 1 60 . 1 1 12 12 LEU N N 15 121.4 0.1 . 1 . . . . . . . . 5619 1 61 . 1 1 13 13 ASN HD21 H 1 6.71 0.01 . 2 . . . . . . . . 5619 1 62 . 1 1 13 13 ASN HD22 H 1 7.56 0.01 . 2 . . . . . . . . 5619 1 63 . 1 1 13 13 ASN ND2 N 15 110.2 0.1 . 1 . . . . . . . . 5619 1 64 . 1 1 13 13 ASN H H 1 8.86 0.01 . 1 . . . . . . . . 5619 1 65 . 1 1 13 13 ASN C C 13 174.9 0.2 . 1 . . . . . . . . 5619 1 66 . 1 1 13 13 ASN CA C 13 51.33 0.2 . 1 . . . . . . . . 5619 1 67 . 1 1 13 13 ASN CB C 13 36.95 0.2 . 1 . . . . . . . . 5619 1 68 . 1 1 13 13 ASN N N 15 119.8 0.1 . 1 . . . . . . . . 5619 1 69 . 1 1 14 14 ARG H H 1 8.34 0.01 . 1 . . . . . . . . 5619 1 70 . 1 1 14 14 ARG C C 13 178.6 0.2 . 1 . . . . . . . . 5619 1 71 . 1 1 14 14 ARG CA C 13 59.42 0.2 . 1 . . . . . . . . 5619 1 72 . 1 1 14 14 ARG CB C 13 28.99 0.2 . 1 . . . . . . . . 5619 1 73 . 1 1 14 14 ARG N N 15 116.4 0.1 . 1 . . . . . . . . 5619 1 74 . 1 1 15 15 MET H H 1 8.36 0.01 . 1 . . . . . . . . 5619 1 75 . 1 1 15 15 MET C C 13 178.1 0.2 . 1 . . . . . . . . 5619 1 76 . 1 1 15 15 MET CA C 13 56.45 0.2 . 1 . . . . . . . . 5619 1 77 . 1 1 15 15 MET CB C 13 30.48 0.2 . 1 . . . . . . . . 5619 1 78 . 1 1 15 15 MET N N 15 120.1 0.1 . 1 . . . . . . . . 5619 1 79 . 1 1 16 16 GLN HE21 H 1 6.80 0.01 . 2 . . . . . . . . 5619 1 80 . 1 1 16 16 GLN HE22 H 1 7.86 0.01 . 2 . . . . . . . . 5619 1 81 . 1 1 16 16 GLN NE2 N 15 111.6 0.1 . 1 . . . . . . . . 5619 1 82 . 1 1 16 16 GLN H H 1 8.86 0.01 . 1 . . . . . . . . 5619 1 83 . 1 1 16 16 GLN C C 13 180.6 0.2 . 1 . . . . . . . . 5619 1 84 . 1 1 16 16 GLN CA C 13 58.03 0.2 . 1 . . . . . . . . 5619 1 85 . 1 1 16 16 GLN CB C 13 28.57 0.2 . 1 . . . . . . . . 5619 1 86 . 1 1 16 16 GLN N N 15 117.6 0.1 . 1 . . . . . . . . 5619 1 87 . 1 1 17 17 TYR H H 1 9.17 0.01 . 1 . . . . . . . . 5619 1 88 . 1 1 17 17 TYR C C 13 176.5 0.2 . 1 . . . . . . . . 5619 1 89 . 1 1 17 17 TYR CA C 13 62.18 0.2 . 1 . . . . . . . . 5619 1 90 . 1 1 17 17 TYR CB C 13 37.99 0.2 . 1 . . . . . . . . 5619 1 91 . 1 1 17 17 TYR N N 15 122.6 0.1 . 1 . . . . . . . . 5619 1 92 . 1 1 18 18 GLU H H 1 8.92 0.01 . 1 . . . . . . . . 5619 1 93 . 1 1 18 18 GLU C C 13 180.1 0.2 . 1 . . . . . . . . 5619 1 94 . 1 1 18 18 GLU CA C 13 58.57 0.2 . 1 . . . . . . . . 5619 1 95 . 1 1 18 18 GLU CB C 13 28.57 0.2 . 1 . . . . . . . . 5619 1 96 . 1 1 18 18 GLU N N 15 121.2 0.1 . 1 . . . . . . . . 5619 1 97 . 1 1 19 19 VAL CG2 C 13 20.5 0.2 . 1 . . . . . . . . 5619 1 98 . 1 1 19 19 VAL HG21 H 1 0.95 0.01 . 1 . . . . . . . . 5619 1 99 . 1 1 19 19 VAL HG22 H 1 0.95 0.01 . 1 . . . . . . . . 5619 1 100 . 1 1 19 19 VAL HG23 H 1 0.95 0.01 . 1 . . . . . . . . 5619 1 101 . 1 1 19 19 VAL CG1 C 13 22.7 0.2 . 1 . . . . . . . . 5619 1 102 . 1 1 19 19 VAL HG11 H 1 0.88 0.01 . 1 . . . . . . . . 5619 1 103 . 1 1 19 19 VAL HG12 H 1 0.88 0.01 . 1 . . . . . . . . 5619 1 104 . 1 1 19 19 VAL HG13 H 1 0.88 0.01 . 1 . . . . . . . . 5619 1 105 . 1 1 19 19 VAL H H 1 8.64 0.01 . 1 . . . . . . . . 5619 1 106 . 1 1 19 19 VAL C C 13 176.8 0.2 . 1 . . . . . . . . 5619 1 107 . 1 1 19 19 VAL CA C 13 65.29 0.2 . 1 . . . . . . . . 5619 1 108 . 1 1 19 19 VAL CB C 13 31.75 0.2 . 1 . . . . . . . . 5619 1 109 . 1 1 19 19 VAL N N 15 116.1 0.1 . 1 . . . . . . . . 5619 1 110 . 1 1 20 20 THR H H 1 7.71 0.01 . 1 . . . . . . . . 5619 1 111 . 1 1 20 20 THR C C 13 177.9 0.2 . 1 . . . . . . . . 5619 1 112 . 1 1 20 20 THR CA C 13 64.98 0.2 . 1 . . . . . . . . 5619 1 113 . 1 1 20 20 THR CB C 13 69.10 0.2 . 1 . . . . . . . . 5619 1 114 . 1 1 20 20 THR N N 15 104.4 0.1 . 1 . . . . . . . . 5619 1 115 . 1 1 21 21 GLN HE21 H 1 7.20 0.01 . 2 . . . . . . . . 5619 1 116 . 1 1 21 21 GLN HE22 H 1 8.37 0.01 . 2 . . . . . . . . 5619 1 117 . 1 1 21 21 GLN NE2 N 15 116.3 0.1 . 1 . . . . . . . . 5619 1 118 . 1 1 21 21 GLN H H 1 8.62 0.01 . 1 . . . . . . . . 5619 1 119 . 1 1 21 21 GLN C C 13 176.3 0.2 . 1 . . . . . . . . 5619 1 120 . 1 1 21 21 GLN CA C 13 54.28 0.2 . 1 . . . . . . . . 5619 1 121 . 1 1 21 21 GLN CB C 13 27.18 0.2 . 1 . . . . . . . . 5619 1 122 . 1 1 21 21 GLN N N 15 116.1 0.1 . 1 . . . . . . . . 5619 1 123 . 1 1 22 22 ASN H H 1 6.84 0.01 . 1 . . . . . . . . 5619 1 124 . 1 1 22 22 ASN C C 13 174.8 0.2 . 1 . . . . . . . . 5619 1 125 . 1 1 22 22 ASN CA C 13 51.11 0.2 . 1 . . . . . . . . 5619 1 126 . 1 1 22 22 ASN CB C 13 38.55 0.2 . 1 . . . . . . . . 5619 1 127 . 1 1 22 22 ASN N N 15 114.4 0.1 . 1 . . . . . . . . 5619 1 128 . 1 1 23 23 ASN C C 13 174.1 0.2 . 1 . . . . . . . . 5619 1 129 . 1 1 23 23 ASN CA C 13 54.21 0.2 . 1 . . . . . . . . 5619 1 130 . 1 1 23 23 ASN CB C 13 35.25 0.2 . 1 . . . . . . . . 5619 1 131 . 1 1 23 23 ASN N N 15 113.0 0.1 . 1 . . . . . . . . 5619 1 132 . 1 1 23 23 ASN H H 1 7.11 0.01 . 1 . . . . . . . . 5619 1 133 . 1 1 24 24 GLY H H 1 8.60 0.01 . 1 . . . . . . . . 5619 1 134 . 1 1 24 24 GLY C C 13 170.1 0.2 . 1 . . . . . . . . 5619 1 135 . 1 1 24 24 GLY CA C 13 44.44 0.2 . 1 . . . . . . . . 5619 1 136 . 1 1 24 24 GLY N N 15 108.0 0.1 . 1 . . . . . . . . 5619 1 137 . 1 1 25 25 THR H H 1 7.84 0.01 . 1 . . . . . . . . 5619 1 138 . 1 1 25 25 THR C C 13 173.8 0.2 . 1 . . . . . . . . 5619 1 139 . 1 1 25 25 THR CA C 13 60.80 0.2 . 1 . . . . . . . . 5619 1 140 . 1 1 25 25 THR CB C 13 71.49 0.2 . 1 . . . . . . . . 5619 1 141 . 1 1 25 25 THR N N 15 110.5 0.1 . 1 . . . . . . . . 5619 1 142 . 1 1 26 26 GLU H H 1 8.73 0.01 . 1 . . . . . . . . 5619 1 143 . 1 1 26 26 GLU C C 13 173.9 0.2 . 1 . . . . . . . . 5619 1 144 . 1 1 26 26 GLU CA C 13 53.53 0.2 . 1 . . . . . . . . 5619 1 145 . 1 1 26 26 GLU CB C 13 26.82 0.2 . 1 . . . . . . . . 5619 1 146 . 1 1 26 26 GLU N N 15 128.2 0.1 . 1 . . . . . . . . 5619 1 147 . 1 1 28 28 PRO C C 13 177.3 0.2 . 1 . . . . . . . . 5619 1 148 . 1 1 28 28 PRO CA C 13 61.2 0.2 . 1 . . . . . . . . 5619 1 149 . 1 1 29 29 PHE H H 1 8.18 0.01 . 1 . . . . . . . . 5619 1 150 . 1 1 29 29 PHE N N 15 114.3 0.1 . 1 . . . . . . . . 5619 1 151 . 1 1 29 29 PHE C C 13 174.2 0.2 . 1 . . . . . . . . 5619 1 152 . 1 1 29 29 PHE CA C 13 59.75 0.2 . 1 . . . . . . . . 5619 1 153 . 1 1 29 29 PHE CB C 13 35.53 0.2 . 1 . . . . . . . . 5619 1 154 . 1 1 30 30 GLN H H 1 6.83 0.01 . 1 . . . . . . . . 5619 1 155 . 1 1 30 30 GLN C C 13 173.2 0.2 . 1 . . . . . . . . 5619 1 156 . 1 1 30 30 GLN CA C 13 53.36 0.2 . 1 . . . . . . . . 5619 1 157 . 1 1 30 30 GLN CB C 13 27.75 0.2 . 1 . . . . . . . . 5619 1 158 . 1 1 30 30 GLN N N 15 121.7 0.1 . 1 . . . . . . . . 5619 1 159 . 1 1 31 31 ASN H H 1 7.42 0.01 . 1 . . . . . . . . 5619 1 160 . 1 1 31 31 ASN C C 13 175.3 0.2 . 1 . . . . . . . . 5619 1 161 . 1 1 31 31 ASN CA C 13 52.77 0.2 . 1 . . . . . . . . 5619 1 162 . 1 1 31 31 ASN CB C 13 42.59 0.2 . 1 . . . . . . . . 5619 1 163 . 1 1 31 31 ASN N N 15 113.6 0.1 . 1 . . . . . . . . 5619 1 164 . 1 1 32 32 GLU H H 1 9.61 0.01 . 1 . . . . . . . . 5619 1 165 . 1 1 32 32 GLU C C 13 178.4 0.2 . 1 . . . . . . . . 5619 1 166 . 1 1 32 32 GLU CA C 13 60.41 0.2 . 1 . . . . . . . . 5619 1 167 . 1 1 32 32 GLU CB C 13 29.41 0.2 . 1 . . . . . . . . 5619 1 168 . 1 1 32 32 GLU N N 15 117.5 0.1 . 1 . . . . . . . . 5619 1 169 . 1 1 33 33 TYR H H 1 8.88 0.01 . 1 . . . . . . . . 5619 1 170 . 1 1 33 33 TYR C C 13 179.0 0.2 . 1 . . . . . . . . 5619 1 171 . 1 1 33 33 TYR CA C 13 55.28 0.2 . 1 . . . . . . . . 5619 1 172 . 1 1 33 33 TYR CB C 13 38.33 0.2 . 1 . . . . . . . . 5619 1 173 . 1 1 33 33 TYR N N 15 108.3 0.1 . 1 . . . . . . . . 5619 1 174 . 1 1 34 34 TRP H H 1 7.64 0.01 . 1 . . . . . . . . 5619 1 175 . 1 1 34 34 TRP C C 13 175.2 0.2 . 1 . . . . . . . . 5619 1 176 . 1 1 34 34 TRP CA C 13 61.74 0.2 . 1 . . . . . . . . 5619 1 177 . 1 1 34 34 TRP CB C 13 24.80 0.2 . 1 . . . . . . . . 5619 1 178 . 1 1 34 34 TRP N N 15 123.0 0.1 . 1 . . . . . . . . 5619 1 179 . 1 1 35 35 ASP H H 1 7.07 0.01 . 1 . . . . . . . . 5619 1 180 . 1 1 35 35 ASP C C 13 174.8 0.2 . 1 . . . . . . . . 5619 1 181 . 1 1 35 35 ASP CA C 13 51.14 0.2 . 1 . . . . . . . . 5619 1 182 . 1 1 35 35 ASP CB C 13 36.79 0.2 . 1 . . . . . . . . 5619 1 183 . 1 1 35 35 ASP N N 15 119.4 0.1 . 1 . . . . . . . . 5619 1 184 . 1 1 36 36 HIS H H 1 6.73 0.01 . 1 . . . . . . . . 5619 1 185 . 1 1 36 36 HIS C C 13 176.2 0.2 . 1 . . . . . . . . 5619 1 186 . 1 1 36 36 HIS CA C 13 57.34 0.2 . 1 . . . . . . . . 5619 1 187 . 1 1 36 36 HIS CB C 13 32.58 0.2 . 1 . . . . . . . . 5619 1 188 . 1 1 36 36 HIS N N 15 121.2 0.1 . 1 . . . . . . . . 5619 1 189 . 1 1 37 37 LYS H H 1 8.53 0.01 . 1 . . . . . . . . 5619 1 190 . 1 1 37 37 LYS C C 13 175.9 0.2 . 1 . . . . . . . . 5619 1 191 . 1 1 37 37 LYS CA C 13 55.10 0.2 . 1 . . . . . . . . 5619 1 192 . 1 1 37 37 LYS CB C 13 32.47 0.2 . 1 . . . . . . . . 5619 1 193 . 1 1 37 37 LYS N N 15 124.0 0.1 . 1 . . . . . . . . 5619 1 194 . 1 1 38 38 GLU H H 1 5.23 0.01 . 1 . . . . . . . . 5619 1 195 . 1 1 38 38 GLU C C 13 175.3 0.2 . 1 . . . . . . . . 5619 1 196 . 1 1 38 38 GLU CA C 13 54.90 0.2 . 1 . . . . . . . . 5619 1 197 . 1 1 38 38 GLU CB C 13 30.33 0.2 . 1 . . . . . . . . 5619 1 198 . 1 1 38 38 GLU N N 15 116.8 0.1 . 1 . . . . . . . . 5619 1 199 . 1 1 39 39 GLU H H 1 8.62 0.01 . 1 . . . . . . . . 5619 1 200 . 1 1 39 39 GLU C C 13 177.9 0.2 . 1 . . . . . . . . 5619 1 201 . 1 1 39 39 GLU CA C 13 55.43 0.2 . 1 . . . . . . . . 5619 1 202 . 1 1 39 39 GLU CB C 13 30.29 0.2 . 1 . . . . . . . . 5619 1 203 . 1 1 39 39 GLU N N 15 119.4 0.1 . 1 . . . . . . . . 5619 1 204 . 1 1 40 40 GLY H H 1 9.37 0.01 . 1 . . . . . . . . 5619 1 205 . 1 1 40 40 GLY C C 13 170.1 0.2 . 1 . . . . . . . . 5619 1 206 . 1 1 40 40 GLY CA C 13 45.23 0.2 . 1 . . . . . . . . 5619 1 207 . 1 1 40 40 GLY N N 15 112.2 0.1 . 1 . . . . . . . . 5619 1 208 . 1 1 41 41 LEU H H 1 8.00 0.01 . 1 . . . . . . . . 5619 1 209 . 1 1 41 41 LEU C C 13 173.3 0.2 . 1 . . . . . . . . 5619 1 210 . 1 1 41 41 LEU CA C 13 52.07 0.2 . 1 . . . . . . . . 5619 1 211 . 1 1 41 41 LEU CB C 13 46.26 0.2 . 1 . . . . . . . . 5619 1 212 . 1 1 41 41 LEU N N 15 118.0 0.1 . 1 . . . . . . . . 5619 1 213 . 1 1 41 41 LEU CD2 C 13 24.83 0.2 . 1 . . . . . . . . 5619 1 214 . 1 1 41 41 LEU HD21 H 1 0.22 0.01 . 1 . . . . . . . . 5619 1 215 . 1 1 41 41 LEU HD22 H 1 0.22 0.01 . 1 . . . . . . . . 5619 1 216 . 1 1 41 41 LEU HD23 H 1 0.22 0.01 . 1 . . . . . . . . 5619 1 217 . 1 1 41 41 LEU CD1 C 13 24.11 0.2 . 1 . . . . . . . . 5619 1 218 . 1 1 41 41 LEU HD11 H 1 0.51 0.01 . 1 . . . . . . . . 5619 1 219 . 1 1 41 41 LEU HD12 H 1 0.51 0.01 . 1 . . . . . . . . 5619 1 220 . 1 1 41 41 LEU HD13 H 1 0.51 0.01 . 1 . . . . . . . . 5619 1 221 . 1 1 42 42 TYR H H 1 8.98 0.01 . 1 . . . . . . . . 5619 1 222 . 1 1 42 42 TYR C C 13 174.8 0.2 . 1 . . . . . . . . 5619 1 223 . 1 1 42 42 TYR CA C 13 56.97 0.2 . 1 . . . . . . . . 5619 1 224 . 1 1 42 42 TYR CB C 13 38.22 0.2 . 1 . . . . . . . . 5619 1 225 . 1 1 42 42 TYR N N 15 118.3 0.1 . 1 . . . . . . . . 5619 1 226 . 1 1 43 43 VAL H H 1 9.18 0.01 . 1 . . . . . . . . 5619 1 227 . 1 1 43 43 VAL C C 13 173.8 0.2 . 1 . . . . . . . . 5619 1 228 . 1 1 43 43 VAL CA C 13 56.69 0.2 . 1 . . . . . . . . 5619 1 229 . 1 1 43 43 VAL CB C 13 32.71 0.2 . 1 . . . . . . . . 5619 1 230 . 1 1 43 43 VAL N N 15 118.4 0.1 . 1 . . . . . . . . 5619 1 231 . 1 1 43 43 VAL CG2 C 13 19.83 0.2 . 1 . . . . . . . . 5619 1 232 . 1 1 43 43 VAL HG21 H 1 0.08 0.01 . 1 . . . . . . . . 5619 1 233 . 1 1 43 43 VAL HG22 H 1 0.08 0.01 . 1 . . . . . . . . 5619 1 234 . 1 1 43 43 VAL HG23 H 1 0.08 0.01 . 1 . . . . . . . . 5619 1 235 . 1 1 43 43 VAL CG1 C 13 18.11 0.2 . 1 . . . . . . . . 5619 1 236 . 1 1 43 43 VAL HG11 H 1 0.69 0.01 . 1 . . . . . . . . 5619 1 237 . 1 1 43 43 VAL HG12 H 1 0.69 0.01 . 1 . . . . . . . . 5619 1 238 . 1 1 43 43 VAL HG13 H 1 0.69 0.01 . 1 . . . . . . . . 5619 1 239 . 1 1 44 44 ASP H H 1 8.59 0.01 . 1 . . . . . . . . 5619 1 240 . 1 1 44 44 ASP C C 13 178.7 0.2 . 1 . . . . . . . . 5619 1 241 . 1 1 44 44 ASP CA C 13 54.63 0.2 . 1 . . . . . . . . 5619 1 242 . 1 1 44 44 ASP CB C 13 43.45 0.2 . 1 . . . . . . . . 5619 1 243 . 1 1 44 44 ASP N N 15 121.3 0.1 . 1 . . . . . . . . 5619 1 244 . 1 1 45 45 ILE H H 1 8.45 0.01 . 1 . . . . . . . . 5619 1 245 . 1 1 45 45 ILE C C 13 173.6 0.2 . 1 . . . . . . . . 5619 1 246 . 1 1 45 45 ILE CA C 13 61.51 0.2 . 1 . . . . . . . . 5619 1 247 . 1 1 45 45 ILE CB C 13 38.59 0.2 . 1 . . . . . . . . 5619 1 248 . 1 1 45 45 ILE N N 15 130.5 0.1 . 1 . . . . . . . . 5619 1 249 . 1 1 45 45 ILE CD1 C 13 14.83 0.2 . 1 . . . . . . . . 5619 1 250 . 1 1 45 45 ILE HD11 H 1 0.92 0.01 . 1 . . . . . . . . 5619 1 251 . 1 1 45 45 ILE HD12 H 1 0.92 0.01 . 1 . . . . . . . . 5619 1 252 . 1 1 45 45 ILE HD13 H 1 0.92 0.01 . 1 . . . . . . . . 5619 1 253 . 1 1 46 46 VAL H H 1 8.84 0.01 . 1 . . . . . . . . 5619 1 254 . 1 1 46 46 VAL C C 13 176.2 0.2 . 1 . . . . . . . . 5619 1 255 . 1 1 46 46 VAL CA C 13 64.66 0.2 . 1 . . . . . . . . 5619 1 256 . 1 1 46 46 VAL CB C 13 31.38 0.2 . 1 . . . . . . . . 5619 1 257 . 1 1 46 46 VAL N N 15 119.8 0.1 . 1 . . . . . . . . 5619 1 258 . 1 1 46 46 VAL CG2 C 13 21.29 0.2 . 1 . . . . . . . . 5619 1 259 . 1 1 46 46 VAL HG21 H 1 0.92 0.01 . 1 . . . . . . . . 5619 1 260 . 1 1 46 46 VAL HG22 H 1 0.92 0.01 . 1 . . . . . . . . 5619 1 261 . 1 1 46 46 VAL HG23 H 1 0.92 0.01 . 1 . . . . . . . . 5619 1 262 . 1 1 47 47 SER H H 1 7.2 0.01 . 1 . . . . . . . . 5619 1 263 . 1 1 47 47 SER C C 13 175.8 0.2 . 1 . . . . . . . . 5619 1 264 . 1 1 47 47 SER CA C 13 58.01 0.2 . 1 . . . . . . . . 5619 1 265 . 1 1 47 47 SER CB C 13 64.63 0.2 . 1 . . . . . . . . 5619 1 266 . 1 1 47 47 SER N N 15 107.9 0.1 . 1 . . . . . . . . 5619 1 267 . 1 1 48 48 GLY H H 1 8.55 0.01 . 1 . . . . . . . . 5619 1 268 . 1 1 48 48 GLY C C 13 174.4 0.2 . 1 . . . . . . . . 5619 1 269 . 1 1 48 48 GLY CA C 13 44.72 0.2 . 1 . . . . . . . . 5619 1 270 . 1 1 48 48 GLY N N 15 110.6 0.1 . 1 . . . . . . . . 5619 1 271 . 1 1 49 49 LYS H H 1 7.85 0.01 . 1 . . . . . . . . 5619 1 272 . 1 1 49 49 LYS C C 13 174.5 0.2 . 1 . . . . . . . . 5619 1 273 . 1 1 49 49 LYS CA C 13 52.80 0.2 . 1 . . . . . . . . 5619 1 274 . 1 1 49 49 LYS CB C 13 31.05 0.2 . 1 . . . . . . . . 5619 1 275 . 1 1 49 49 LYS N N 15 120.9 0.1 . 1 . . . . . . . . 5619 1 276 . 1 1 50 50 PRO C C 13 173.0 0.2 . 1 . . . . . . . . 5619 1 277 . 1 1 50 50 PRO CA C 13 63.41 0.2 . 1 . . . . . . . . 5619 1 278 . 1 1 50 50 PRO CB C 13 31.71 0.2 . 1 . . . . . . . . 5619 1 279 . 1 1 51 51 LEU CD2 C 13 27.11 0.2 . 1 . . . . . . . . 5619 1 280 . 1 1 51 51 LEU HD21 H 1 0.78 0.01 . 1 . . . . . . . . 5619 1 281 . 1 1 51 51 LEU HD22 H 1 0.78 0.01 . 1 . . . . . . . . 5619 1 282 . 1 1 51 51 LEU HD23 H 1 0.78 0.01 . 1 . . . . . . . . 5619 1 283 . 1 1 51 51 LEU CD1 C 13 23.59 0.2 . 1 . . . . . . . . 5619 1 284 . 1 1 51 51 LEU HD11 H 1 0.63 0.01 . 1 . . . . . . . . 5619 1 285 . 1 1 51 51 LEU HD12 H 1 0.63 0.01 . 1 . . . . . . . . 5619 1 286 . 1 1 51 51 LEU HD13 H 1 0.63 0.01 . 1 . . . . . . . . 5619 1 287 . 1 1 51 51 LEU H H 1 8.04 0.01 . 1 . . . . . . . . 5619 1 288 . 1 1 51 51 LEU C C 13 173.8 0.2 . 1 . . . . . . . . 5619 1 289 . 1 1 51 51 LEU CA C 13 54.98 0.2 . 1 . . . . . . . . 5619 1 290 . 1 1 51 51 LEU CB C 13 45.85 0.2 . 1 . . . . . . . . 5619 1 291 . 1 1 51 51 LEU N N 15 119.0 0.1 . 1 . . . . . . . . 5619 1 292 . 1 1 52 52 PHE H H 1 7.73 0.01 . 1 . . . . . . . . 5619 1 293 . 1 1 52 52 PHE C C 13 174.8 0.2 . 1 . . . . . . . . 5619 1 294 . 1 1 52 52 PHE CA C 13 55.38 0.2 . 1 . . . . . . . . 5619 1 295 . 1 1 52 52 PHE CB C 13 45.13 0.2 . 1 . . . . . . . . 5619 1 296 . 1 1 52 52 PHE N N 15 110.6 0.1 . 1 . . . . . . . . 5619 1 297 . 1 1 53 53 THR H H 1 9.62 0.01 . 1 . . . . . . . . 5619 1 298 . 1 1 53 53 THR C C 13 174.9 0.2 . 1 . . . . . . . . 5619 1 299 . 1 1 53 53 THR CA C 13 59.50 0.2 . 1 . . . . . . . . 5619 1 300 . 1 1 53 53 THR CB C 13 71.40 0.2 . 1 . . . . . . . . 5619 1 301 . 1 1 53 53 THR N N 15 111.4 0.1 . 1 . . . . . . . . 5619 1 302 . 1 1 54 54 SER H H 1 9.04 0.01 . 1 . . . . . . . . 5619 1 303 . 1 1 54 54 SER C C 13 177.1 0.2 . 1 . . . . . . . . 5619 1 304 . 1 1 54 54 SER CA C 13 60.29 0.2 . 1 . . . . . . . . 5619 1 305 . 1 1 54 54 SER CB C 13 62.67 0.2 . 1 . . . . . . . . 5619 1 306 . 1 1 54 54 SER N N 15 113.8 0.1 . 1 . . . . . . . . 5619 1 307 . 1 1 55 55 LYS H H 1 7.67 0.01 . 1 . . . . . . . . 5619 1 308 . 1 1 55 55 LYS C C 13 176.8 0.2 . 1 . . . . . . . . 5619 1 309 . 1 1 55 55 LYS CA C 13 57.28 0.2 . 1 . . . . . . . . 5619 1 310 . 1 1 55 55 LYS CB C 13 30.74 0.2 . 1 . . . . . . . . 5619 1 311 . 1 1 55 55 LYS N N 15 121.9 0.1 . 1 . . . . . . . . 5619 1 312 . 1 1 56 56 ASP H H 1 7.36 0.01 . 1 . . . . . . . . 5619 1 313 . 1 1 56 56 ASP C C 13 173.9 0.2 . 1 . . . . . . . . 5619 1 314 . 1 1 56 56 ASP CA C 13 53.46 0.2 . 1 . . . . . . . . 5619 1 315 . 1 1 56 56 ASP CB C 13 41.43 0.2 . 1 . . . . . . . . 5619 1 316 . 1 1 56 56 ASP N N 15 115.4 0.1 . 1 . . . . . . . . 5619 1 317 . 1 1 57 57 LYS H H 1 7.47 0.01 . 1 . . . . . . . . 5619 1 318 . 1 1 57 57 LYS C C 13 175.6 0.2 . 1 . . . . . . . . 5619 1 319 . 1 1 57 57 LYS CA C 13 55.43 0.2 . 1 . . . . . . . . 5619 1 320 . 1 1 57 57 LYS CB C 13 34.14 0.2 . 1 . . . . . . . . 5619 1 321 . 1 1 57 57 LYS N N 15 124.6 0.1 . 1 . . . . . . . . 5619 1 322 . 1 1 58 58 PHE C C 13 173.2 0.2 . 1 . . . . . . . . 5619 1 323 . 1 1 58 58 PHE CA C 13 54.71 0.2 . 1 . . . . . . . . 5619 1 324 . 1 1 58 58 PHE CB C 13 41.05 0.2 . 1 . . . . . . . . 5619 1 325 . 1 1 59 59 ASP H H 1 8.74 0.01 . 1 . . . . . . . . 5619 1 326 . 1 1 59 59 ASP C C 13 175.2 0.2 . 1 . . . . . . . . 5619 1 327 . 1 1 59 59 ASP CA C 13 54.19 0.2 . 1 . . . . . . . . 5619 1 328 . 1 1 59 59 ASP CB C 13 39.82 0.2 . 1 . . . . . . . . 5619 1 329 . 1 1 59 59 ASP N N 15 120.9 0.1 . 1 . . . . . . . . 5619 1 330 . 1 1 60 60 SER H H 1 8.07 0.01 . 1 . . . . . . . . 5619 1 331 . 1 1 60 60 SER CA C 13 56.46 0.2 . 1 . . . . . . . . 5619 1 332 . 1 1 60 60 SER CB C 13 63.74 0.2 . 1 . . . . . . . . 5619 1 333 . 1 1 60 60 SER N N 15 117.1 0.1 . 1 . . . . . . . . 5619 1 334 . 1 1 61 61 GLN C C 13 175.1 0.2 . 1 . . . . . . . . 5619 1 335 . 1 1 61 61 GLN CA C 13 55.59 0.2 . 1 . . . . . . . . 5619 1 336 . 1 1 61 61 GLN CB C 13 27.10 0.2 . 1 . . . . . . . . 5619 1 337 . 1 1 62 62 CYS H H 1 7.96 0.01 . 1 . . . . . . . . 5619 1 338 . 1 1 62 62 CYS C C 13 173.3 0.2 . 1 . . . . . . . . 5619 1 339 . 1 1 62 62 CYS CA C 13 58.15 0.2 . 1 . . . . . . . . 5619 1 340 . 1 1 62 62 CYS CB C 13 27.83 0.2 . 1 . . . . . . . . 5619 1 341 . 1 1 62 62 CYS N N 15 114.5 0.1 . 1 . . . . . . . . 5619 1 342 . 1 1 63 63 GLY H H 1 7.53 0.01 . 1 . . . . . . . . 5619 1 343 . 1 1 63 63 GLY C C 13 172.5 0.2 . 1 . . . . . . . . 5619 1 344 . 1 1 63 63 GLY CA C 13 43.54 0.2 . 1 . . . . . . . . 5619 1 345 . 1 1 63 63 GLY N N 15 105.0 0.1 . 1 . . . . . . . . 5619 1 346 . 1 1 64 64 TRP H H 1 7.76 0.01 . 1 . . . . . . . . 5619 1 347 . 1 1 64 64 TRP C C 13 173.4 0.2 . 1 . . . . . . . . 5619 1 348 . 1 1 64 64 TRP CA C 13 58.09 0.2 . 1 . . . . . . . . 5619 1 349 . 1 1 64 64 TRP CB C 13 29.50 0.2 . 1 . . . . . . . . 5619 1 350 . 1 1 64 64 TRP N N 15 120.6 0.1 . 1 . . . . . . . . 5619 1 351 . 1 1 65 65 PRO CA C 13 63.57 0.2 . 1 . . . . . . . . 5619 1 352 . 1 1 65 65 PRO CB C 13 30.35 0.2 . 1 . . . . . . . . 5619 1 353 . 1 1 66 66 SER H H 1 8.28 0.01 . 1 . . . . . . . . 5619 1 354 . 1 1 66 66 SER C C 13 171.0 0.2 . 1 . . . . . . . . 5619 1 355 . 1 1 66 66 SER CA C 13 56.24 0.2 . 1 . . . . . . . . 5619 1 356 . 1 1 66 66 SER CB C 13 65.29 0.2 . 1 . . . . . . . . 5619 1 357 . 1 1 66 66 SER N N 15 119.2 0.1 . 1 . . . . . . . . 5619 1 358 . 1 1 67 67 PHE H H 1 8.54 0.01 . 1 . . . . . . . . 5619 1 359 . 1 1 67 67 PHE C C 13 177.1 0.2 . 1 . . . . . . . . 5619 1 360 . 1 1 67 67 PHE CA C 13 54.56 0.2 . 1 . . . . . . . . 5619 1 361 . 1 1 67 67 PHE CB C 13 44.05 0.2 . 1 . . . . . . . . 5619 1 362 . 1 1 67 67 PHE N N 15 117.5 0.1 . 1 . . . . . . . . 5619 1 363 . 1 1 68 68 THR H H 1 10.03 0.01 . 1 . . . . . . . . 5619 1 364 . 1 1 68 68 THR C C 13 174.3 0.2 . 1 . . . . . . . . 5619 1 365 . 1 1 68 68 THR CA C 13 62.97 0.2 . 1 . . . . . . . . 5619 1 366 . 1 1 68 68 THR CB C 13 68.98 0.2 . 1 . . . . . . . . 5619 1 367 . 1 1 68 68 THR N N 15 113.7 0.1 . 1 . . . . . . . . 5619 1 368 . 1 1 69 69 LYS H H 1 7.16 0.01 . 1 . . . . . . . . 5619 1 369 . 1 1 69 69 LYS C C 13 172.1 0.2 . 1 . . . . . . . . 5619 1 370 . 1 1 69 69 LYS CA C 13 53.60 0.2 . 1 . . . . . . . . 5619 1 371 . 1 1 69 69 LYS CB C 13 31.81 0.2 . 1 . . . . . . . . 5619 1 372 . 1 1 69 69 LYS N N 15 113.5 0.1 . 1 . . . . . . . . 5619 1 373 . 1 1 70 70 PRO C C 13 176.2 0.2 . 1 . . . . . . . . 5619 1 374 . 1 1 70 70 PRO CA C 13 60.4 0.2 . 1 . . . . . . . . 5619 1 375 . 1 1 70 70 PRO CB C 13 32 0.2 . 1 . . . . . . . . 5619 1 376 . 1 1 71 71 ILE C C 13 175.7 0.2 . 1 . . . . . . . . 5619 1 377 . 1 1 71 71 ILE CA C 13 61.1 0.2 . 1 . . . . . . . . 5619 1 378 . 1 1 71 71 ILE CB C 13 35.7 0.2 . 1 . . . . . . . . 5619 1 379 . 1 1 71 71 ILE CD1 C 13 13.17 0.2 . 1 . . . . . . . . 5619 1 380 . 1 1 71 71 ILE HD11 H 1 0.40 0.01 . 1 . . . . . . . . 5619 1 381 . 1 1 71 71 ILE HD12 H 1 0.40 0.01 . 1 . . . . . . . . 5619 1 382 . 1 1 71 71 ILE HD13 H 1 0.40 0.01 . 1 . . . . . . . . 5619 1 383 . 1 1 71 71 ILE H H 1 7.47 0.01 . 1 . . . . . . . . 5619 1 384 . 1 1 71 71 ILE N N 15 119.7 0.1 . 1 . . . . . . . . 5619 1 385 . 1 1 72 72 GLU H H 1 8.29 0.01 . 1 . . . . . . . . 5619 1 386 . 1 1 72 72 GLU N N 15 125.7 0.1 . 1 . . . . . . . . 5619 1 387 . 1 1 72 72 GLU C C 13 176.7 0.2 . 1 . . . . . . . . 5619 1 388 . 1 1 72 72 GLU CA C 13 58.60 0.2 . 1 . . . . . . . . 5619 1 389 . 1 1 72 72 GLU CB C 13 28.61 0.2 . 1 . . . . . . . . 5619 1 390 . 1 1 73 73 GLU H H 1 8.81 0.01 . 1 . . . . . . . . 5619 1 391 . 1 1 73 73 GLU C C 13 176.2 0.2 . 1 . . . . . . . . 5619 1 392 . 1 1 73 73 GLU CA C 13 57.57 0.2 . 1 . . . . . . . . 5619 1 393 . 1 1 73 73 GLU CB C 13 27.95 0.2 . 1 . . . . . . . . 5619 1 394 . 1 1 73 73 GLU N N 15 115.7 0.1 . 1 . . . . . . . . 5619 1 395 . 1 1 74 74 GLU H H 1 7.58 0.01 . 1 . . . . . . . . 5619 1 396 . 1 1 74 74 GLU C C 13 176.4 0.2 . 1 . . . . . . . . 5619 1 397 . 1 1 74 74 GLU CA C 13 54.86 0.2 . 1 . . . . . . . . 5619 1 398 . 1 1 74 74 GLU CB C 13 30.96 0.2 . 1 . . . . . . . . 5619 1 399 . 1 1 74 74 GLU N N 15 115.9 0.1 . 1 . . . . . . . . 5619 1 400 . 1 1 75 75 VAL CG1 C 13 20.97 0.2 . 1 . . . . . . . . 5619 1 401 . 1 1 75 75 VAL HG11 H 1 0.53 0.01 . 1 . . . . . . . . 5619 1 402 . 1 1 75 75 VAL HG12 H 1 0.53 0.01 . 1 . . . . . . . . 5619 1 403 . 1 1 75 75 VAL HG13 H 1 0.53 0.01 . 1 . . . . . . . . 5619 1 404 . 1 1 75 75 VAL CG2 C 13 21.44 0.2 . 1 . . . . . . . . 5619 1 405 . 1 1 75 75 VAL HG21 H 1 0.63 0.01 . 1 . . . . . . . . 5619 1 406 . 1 1 75 75 VAL HG22 H 1 0.63 0.01 . 1 . . . . . . . . 5619 1 407 . 1 1 75 75 VAL HG23 H 1 0.63 0.01 . 1 . . . . . . . . 5619 1 408 . 1 1 75 75 VAL H H 1 7.81 0.01 . 1 . . . . . . . . 5619 1 409 . 1 1 75 75 VAL C C 13 173.5 0.2 . 1 . . . . . . . . 5619 1 410 . 1 1 75 75 VAL CA C 13 60.48 0.2 . 1 . . . . . . . . 5619 1 411 . 1 1 75 75 VAL CB C 13 33.35 0.2 . 1 . . . . . . . . 5619 1 412 . 1 1 75 75 VAL N N 15 117.2 0.1 . 1 . . . . . . . . 5619 1 413 . 1 1 76 76 GLU H H 1 9.19 0.01 . 1 . . . . . . . . 5619 1 414 . 1 1 76 76 GLU C C 13 174.1 0.2 . 1 . . . . . . . . 5619 1 415 . 1 1 76 76 GLU CA C 13 54.04 0.2 . 1 . . . . . . . . 5619 1 416 . 1 1 76 76 GLU CB C 13 32.86 0.2 . 1 . . . . . . . . 5619 1 417 . 1 1 76 76 GLU N N 15 124.7 0.1 . 1 . . . . . . . . 5619 1 418 . 1 1 77 77 GLU H H 1 8.48 0.01 . 1 . . . . . . . . 5619 1 419 . 1 1 77 77 GLU C C 13 176.1 0.2 . 1 . . . . . . . . 5619 1 420 . 1 1 77 77 GLU CA C 13 54.04 0.2 . 1 . . . . . . . . 5619 1 421 . 1 1 77 77 GLU CB C 13 30.40 0.2 . 1 . . . . . . . . 5619 1 422 . 1 1 77 77 GLU N N 15 122.2 0.1 . 1 . . . . . . . . 5619 1 423 . 1 1 78 78 LYS H H 1 8.97 0.01 . 1 . . . . . . . . 5619 1 424 . 1 1 78 78 LYS C C 13 174.2 0.2 . 1 . . . . . . . . 5619 1 425 . 1 1 78 78 LYS CA C 13 54.15 0.2 . 1 . . . . . . . . 5619 1 426 . 1 1 78 78 LYS CB C 13 35.28 0.2 . 1 . . . . . . . . 5619 1 427 . 1 1 78 78 LYS N N 15 121.8 0.1 . 1 . . . . . . . . 5619 1 428 . 1 1 79 79 LEU CD2 C 13 23.36 0.2 . 1 . . . . . . . . 5619 1 429 . 1 1 79 79 LEU HD21 H 1 0.91 0.01 . 1 . . . . . . . . 5619 1 430 . 1 1 79 79 LEU HD22 H 1 0.91 0.01 . 1 . . . . . . . . 5619 1 431 . 1 1 79 79 LEU HD23 H 1 0.91 0.01 . 1 . . . . . . . . 5619 1 432 . 1 1 79 79 LEU CD1 C 13 25.03 0.2 . 1 . . . . . . . . 5619 1 433 . 1 1 79 79 LEU HD11 H 1 0.88 0.01 . 1 . . . . . . . . 5619 1 434 . 1 1 79 79 LEU HD12 H 1 0.88 0.01 . 1 . . . . . . . . 5619 1 435 . 1 1 79 79 LEU HD13 H 1 0.88 0.01 . 1 . . . . . . . . 5619 1 436 . 1 1 79 79 LEU H H 1 8.61 0.01 . 1 . . . . . . . . 5619 1 437 . 1 1 79 79 LEU C C 13 176.1 0.2 . 1 . . . . . . . . 5619 1 438 . 1 1 79 79 LEU CA C 13 56.13 0.2 . 1 . . . . . . . . 5619 1 439 . 1 1 79 79 LEU CB C 13 41.17 0.2 . 1 . . . . . . . . 5619 1 440 . 1 1 79 79 LEU N N 15 125.3 0.1 . 1 . . . . . . . . 5619 1 441 . 1 1 80 80 ASP H H 1 9.33 0.01 . 1 . . . . . . . . 5619 1 442 . 1 1 80 80 ASP C C 13 176.9 0.2 . 1 . . . . . . . . 5619 1 443 . 1 1 80 80 ASP CA C 13 52.23 0.2 . 1 . . . . . . . . 5619 1 444 . 1 1 80 80 ASP CB C 13 42.85 0.2 . 1 . . . . . . . . 5619 1 445 . 1 1 80 80 ASP N N 15 126.9 0.1 . 1 . . . . . . . . 5619 1 446 . 1 1 81 81 THR H H 1 8.99 0.01 . 1 . . . . . . . . 5619 1 447 . 1 1 81 81 THR C C 13 174.8 0.2 . 1 . . . . . . . . 5619 1 448 . 1 1 81 81 THR CA C 13 60.28 0.2 . 1 . . . . . . . . 5619 1 449 . 1 1 81 81 THR CB C 13 67.38 0.2 . 1 . . . . . . . . 5619 1 450 . 1 1 81 81 THR N N 15 118.8 0.1 . 1 . . . . . . . . 5619 1 451 . 1 1 82 82 SER H H 1 8.42 0.01 . 1 . . . . . . . . 5619 1 452 . 1 1 82 82 SER C C 13 175.3 0.2 . 1 . . . . . . . . 5619 1 453 . 1 1 82 82 SER CA C 13 59.18 0.2 . 1 . . . . . . . . 5619 1 454 . 1 1 82 82 SER CB C 13 63.44 0.2 . 1 . . . . . . . . 5619 1 455 . 1 1 82 82 SER N N 15 118.3 0.1 . 1 . . . . . . . . 5619 1 456 . 1 1 83 83 HIS H H 1 9.00 0.01 . 1 . . . . . . . . 5619 1 457 . 1 1 83 83 HIS C C 13 174.5 0.2 . 1 . . . . . . . . 5619 1 458 . 1 1 83 83 HIS CA C 13 56.47 0.2 . 1 . . . . . . . . 5619 1 459 . 1 1 83 83 HIS CB C 13 26.14 0.2 . 1 . . . . . . . . 5619 1 460 . 1 1 83 83 HIS N N 15 113.3 0.1 . 1 . . . . . . . . 5619 1 461 . 1 1 84 84 GLY H H 1 8.71 0.01 . 1 . . . . . . . . 5619 1 462 . 1 1 84 84 GLY C C 13 173.8 0.2 . 1 . . . . . . . . 5619 1 463 . 1 1 84 84 GLY CA C 13 45.90 0.2 . 1 . . . . . . . . 5619 1 464 . 1 1 84 84 GLY N N 15 105.1 0.1 . 1 . . . . . . . . 5619 1 465 . 1 1 85 85 MET H H 1 7.34 0.01 . 1 . . . . . . . . 5619 1 466 . 1 1 85 85 MET C C 13 173.3 0.2 . 1 . . . . . . . . 5619 1 467 . 1 1 85 85 MET CA C 13 53.62 0.2 . 1 . . . . . . . . 5619 1 468 . 1 1 85 85 MET CB C 13 36.08 0.2 . 1 . . . . . . . . 5619 1 469 . 1 1 85 85 MET N N 15 118.2 0.1 . 1 . . . . . . . . 5619 1 470 . 1 1 86 86 ILE CD1 C 13 12.47 0.2 . 1 . . . . . . . . 5619 1 471 . 1 1 86 86 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . 5619 1 472 . 1 1 86 86 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . 5619 1 473 . 1 1 86 86 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . 5619 1 474 . 1 1 86 86 ILE H H 1 8.13 0.01 . 1 . . . . . . . . 5619 1 475 . 1 1 86 86 ILE C C 13 175.5 0.2 . 1 . . . . . . . . 5619 1 476 . 1 1 86 86 ILE CA C 13 60.76 0.2 . 1 . . . . . . . . 5619 1 477 . 1 1 86 86 ILE CB C 13 37.18 0.2 . 1 . . . . . . . . 5619 1 478 . 1 1 86 86 ILE N N 15 119.0 0.1 . 1 . . . . . . . . 5619 1 479 . 1 1 87 87 ARG H H 1 8.79 0.01 . 1 . . . . . . . . 5619 1 480 . 1 1 87 87 ARG C C 13 174.2 0.2 . 1 . . . . . . . . 5619 1 481 . 1 1 87 87 ARG CA C 13 53.53 0.2 . 1 . . . . . . . . 5619 1 482 . 1 1 87 87 ARG CB C 13 36.49 0.2 . 1 . . . . . . . . 5619 1 483 . 1 1 87 87 ARG N N 15 125.4 0.1 . 1 . . . . . . . . 5619 1 484 . 1 1 88 88 THR H H 1 9.47 0.01 . 1 . . . . . . . . 5619 1 485 . 1 1 88 88 THR C C 13 173.8 0.2 . 1 . . . . . . . . 5619 1 486 . 1 1 88 88 THR CA C 13 61.65 0.2 . 1 . . . . . . . . 5619 1 487 . 1 1 88 88 THR CB C 13 68.01 0.2 . 1 . . . . . . . . 5619 1 488 . 1 1 88 88 THR N N 15 119.3 0.1 . 1 . . . . . . . . 5619 1 489 . 1 1 89 89 GLU H H 1 9.41 0.01 . 1 . . . . . . . . 5619 1 490 . 1 1 89 89 GLU C C 13 174.5 0.2 . 1 . . . . . . . . 5619 1 491 . 1 1 89 89 GLU CA C 13 54.36 0.2 . 1 . . . . . . . . 5619 1 492 . 1 1 89 89 GLU CB C 13 30.30 0.2 . 1 . . . . . . . . 5619 1 493 . 1 1 89 89 GLU N N 15 129.2 0.1 . 1 . . . . . . . . 5619 1 494 . 1 1 90 90 VAL CG2 C 13 22.7 0.2 . 1 . . . . . . . . 5619 1 495 . 1 1 90 90 VAL HG21 H 1 0.88 0.01 . 1 . . . . . . . . 5619 1 496 . 1 1 90 90 VAL HG22 H 1 0.88 0.01 . 1 . . . . . . . . 5619 1 497 . 1 1 90 90 VAL HG23 H 1 0.88 0.01 . 1 . . . . . . . . 5619 1 498 . 1 1 90 90 VAL CG1 C 13 20.71 0.2 . 1 . . . . . . . . 5619 1 499 . 1 1 90 90 VAL HG11 H 1 0.69 0.01 . 1 . . . . . . . . 5619 1 500 . 1 1 90 90 VAL HG12 H 1 0.69 0.01 . 1 . . . . . . . . 5619 1 501 . 1 1 90 90 VAL HG13 H 1 0.69 0.01 . 1 . . . . . . . . 5619 1 502 . 1 1 90 90 VAL H H 1 8.09 0.01 . 1 . . . . . . . . 5619 1 503 . 1 1 90 90 VAL C C 13 174.5 0.2 . 1 . . . . . . . . 5619 1 504 . 1 1 90 90 VAL CA C 13 59.09 0.2 . 1 . . . . . . . . 5619 1 505 . 1 1 90 90 VAL CB C 13 32.92 0.2 . 1 . . . . . . . . 5619 1 506 . 1 1 90 90 VAL N N 15 120.6 0.1 . 1 . . . . . . . . 5619 1 507 . 1 1 91 91 ARG H H 1 9.00 0.01 . 1 . . . . . . . . 5619 1 508 . 1 1 91 91 ARG C C 13 175.1 0.2 . 1 . . . . . . . . 5619 1 509 . 1 1 91 91 ARG CA C 13 53.73 0.2 . 1 . . . . . . . . 5619 1 510 . 1 1 91 91 ARG CB C 13 33.71 0.2 . 1 . . . . . . . . 5619 1 511 . 1 1 91 91 ARG N N 15 124.1 0.1 . 1 . . . . . . . . 5619 1 512 . 1 1 92 92 SER H H 1 9.08 0.01 . 1 . . . . . . . . 5619 1 513 . 1 1 92 92 SER C C 13 175.3 0.2 . 1 . . . . . . . . 5619 1 514 . 1 1 92 92 SER CA C 13 54.77 0.2 . 1 . . . . . . . . 5619 1 515 . 1 1 92 92 SER CB C 13 65.38 0.2 . 1 . . . . . . . . 5619 1 516 . 1 1 92 92 SER N N 15 114.8 0.1 . 1 . . . . . . . . 5619 1 517 . 1 1 93 93 ARG H H 1 8.72 0.01 . 1 . . . . . . . . 5619 1 518 . 1 1 93 93 ARG C C 13 178.1 0.2 . 1 . . . . . . . . 5619 1 519 . 1 1 93 93 ARG CA C 13 58.97 0.2 . 1 . . . . . . . . 5619 1 520 . 1 1 93 93 ARG CB C 13 30.22 0.2 . 1 . . . . . . . . 5619 1 521 . 1 1 93 93 ARG N N 15 123.3 0.1 . 1 . . . . . . . . 5619 1 522 . 1 1 94 94 THR C C 13 175.8 0.2 . 1 . . . . . . . . 5619 1 523 . 1 1 94 94 THR CA C 13 66.89 0.2 . 1 . . . . . . . . 5619 1 524 . 1 1 94 94 THR CB C 13 66.89 0.2 . 1 . . . . . . . . 5619 1 525 . 1 1 95 95 ALA H H 1 7.89 0.01 . 1 . . . . . . . . 5619 1 526 . 1 1 95 95 ALA C C 13 176.8 0.2 . 1 . . . . . . . . 5619 1 527 . 1 1 95 95 ALA CA C 13 51.66 0.2 . 1 . . . . . . . . 5619 1 528 . 1 1 95 95 ALA CB C 13 18.67 0.2 . 1 . . . . . . . . 5619 1 529 . 1 1 95 95 ALA N N 15 118.5 0.1 . 1 . . . . . . . . 5619 1 530 . 1 1 96 96 ASP H H 1 7.37 0.01 . 1 . . . . . . . . 5619 1 531 . 1 1 96 96 ASP C C 13 176.3 0.2 . 1 . . . . . . . . 5619 1 532 . 1 1 96 96 ASP CA C 13 54.56 0.2 . 1 . . . . . . . . 5619 1 533 . 1 1 96 96 ASP CB C 13 38.87 0.2 . 1 . . . . . . . . 5619 1 534 . 1 1 96 96 ASP N N 15 119.2 0.1 . 1 . . . . . . . . 5619 1 535 . 1 1 97 97 SER H H 1 7.90 0.01 . 1 . . . . . . . . 5619 1 536 . 1 1 97 97 SER C C 13 175.9 0.2 . 1 . . . . . . . . 5619 1 537 . 1 1 97 97 SER CA C 13 56.55 0.2 . 1 . . . . . . . . 5619 1 538 . 1 1 97 97 SER CB C 13 63.17 0.2 . 1 . . . . . . . . 5619 1 539 . 1 1 97 97 SER N N 15 112.6 0.1 . 1 . . . . . . . . 5619 1 540 . 1 1 98 98 HIS H H 1 8.98 0.01 . 1 . . . . . . . . 5619 1 541 . 1 1 98 98 HIS C C 13 172.5 0.2 . 1 . . . . . . . . 5619 1 542 . 1 1 98 98 HIS CA C 13 58.29 0.2 . 1 . . . . . . . . 5619 1 543 . 1 1 98 98 HIS CB C 13 26.59 0.2 . 1 . . . . . . . . 5619 1 544 . 1 1 98 98 HIS N N 15 123.0 0.1 . 1 . . . . . . . . 5619 1 545 . 1 1 99 99 LEU CD1 C 13 23.5 0.2 . 1 . . . . . . . . 5619 1 546 . 1 1 99 99 LEU HD11 H 1 0.69 0.01 . 1 . . . . . . . . 5619 1 547 . 1 1 99 99 LEU HD12 H 1 0.69 0.01 . 1 . . . . . . . . 5619 1 548 . 1 1 99 99 LEU HD13 H 1 0.69 0.01 . 1 . . . . . . . . 5619 1 549 . 1 1 99 99 LEU CD2 C 13 27.2 0.2 . 1 . . . . . . . . 5619 1 550 . 1 1 99 99 LEU HD21 H 1 0.72 0.01 . 1 . . . . . . . . 5619 1 551 . 1 1 99 99 LEU HD22 H 1 0.72 0.01 . 1 . . . . . . . . 5619 1 552 . 1 1 99 99 LEU HD23 H 1 0.72 0.01 . 1 . . . . . . . . 5619 1 553 . 1 1 99 99 LEU H H 1 7.72 0.01 . 1 . . . . . . . . 5619 1 554 . 1 1 99 99 LEU C C 13 177.8 0.2 . 1 . . . . . . . . 5619 1 555 . 1 1 99 99 LEU CA C 13 53.68 0.2 . 1 . . . . . . . . 5619 1 556 . 1 1 99 99 LEU CB C 13 42.34 0.2 . 1 . . . . . . . . 5619 1 557 . 1 1 99 99 LEU N N 15 119.4 0.1 . 1 . . . . . . . . 5619 1 558 . 1 1 100 100 GLY H H 1 6.64 0.01 . 1 . . . . . . . . 5619 1 559 . 1 1 100 100 GLY C C 13 170.9 0.2 . 1 . . . . . . . . 5619 1 560 . 1 1 100 100 GLY CA C 13 45.32 0.2 . 1 . . . . . . . . 5619 1 561 . 1 1 100 100 GLY N N 15 103.6 0.1 . 1 . . . . . . . . 5619 1 562 . 1 1 101 101 HIS H H 1 8.51 0.01 . 1 . . . . . . . . 5619 1 563 . 1 1 101 101 HIS C C 13 171.9 0.2 . 1 . . . . . . . . 5619 1 564 . 1 1 101 101 HIS CA C 13 56.42 0.2 . 1 . . . . . . . . 5619 1 565 . 1 1 101 101 HIS CB C 13 35.90 0.2 . 1 . . . . . . . . 5619 1 566 . 1 1 101 101 HIS N N 15 121.4 0.1 . 1 . . . . . . . . 5619 1 567 . 1 1 102 102 VAL CG1 C 13 21.28 0.2 . 1 . . . . . . . . 5619 1 568 . 1 1 102 102 VAL HG11 H 1 0.06 0.01 . 1 . . . . . . . . 5619 1 569 . 1 1 102 102 VAL HG12 H 1 0.06 0.01 . 1 . . . . . . . . 5619 1 570 . 1 1 102 102 VAL HG13 H 1 0.06 0.01 . 1 . . . . . . . . 5619 1 571 . 1 1 102 102 VAL CG2 C 13 18.91 0.2 . 1 . . . . . . . . 5619 1 572 . 1 1 102 102 VAL HG21 H 1 0.47 0.01 . 1 . . . . . . . . 5619 1 573 . 1 1 102 102 VAL HG22 H 1 0.47 0.01 . 1 . . . . . . . . 5619 1 574 . 1 1 102 102 VAL HG23 H 1 0.47 0.01 . 1 . . . . . . . . 5619 1 575 . 1 1 102 102 VAL H H 1 8.24 0.01 . 1 . . . . . . . . 5619 1 576 . 1 1 102 102 VAL C C 13 173.2 0.2 . 1 . . . . . . . . 5619 1 577 . 1 1 102 102 VAL CA C 13 57.89 0.2 . 1 . . . . . . . . 5619 1 578 . 1 1 102 102 VAL CB C 13 33.93 0.2 . 1 . . . . . . . . 5619 1 579 . 1 1 102 102 VAL N N 15 117.9 0.1 . 1 . . . . . . . . 5619 1 580 . 1 1 103 103 PHE H H 1 9.05 0.01 . 1 . . . . . . . . 5619 1 581 . 1 1 103 103 PHE C C 13 175.0 0.2 . 1 . . . . . . . . 5619 1 582 . 1 1 103 103 PHE CA C 13 55.98 0.2 . 1 . . . . . . . . 5619 1 583 . 1 1 103 103 PHE CB C 13 42.41 0.2 . 1 . . . . . . . . 5619 1 584 . 1 1 103 103 PHE N N 15 127.3 0.1 . 1 . . . . . . . . 5619 1 585 . 1 1 104 104 ASN HD21 H 1 8.11 0.01 . 2 . . . . . . . . 5619 1 586 . 1 1 104 104 ASN HD22 H 1 6.9 0.01 . 2 . . . . . . . . 5619 1 587 . 1 1 104 104 ASN ND2 N 15 111.7 0.1 . 1 . . . . . . . . 5619 1 588 . 1 1 104 104 ASN H H 1 8.86 0.01 . 1 . . . . . . . . 5619 1 589 . 1 1 104 104 ASN C C 13 175.0 0.2 . 1 . . . . . . . . 5619 1 590 . 1 1 104 104 ASN CA C 13 52.43 0.2 . 1 . . . . . . . . 5619 1 591 . 1 1 104 104 ASN CB C 13 37.17 0.2 . 1 . . . . . . . . 5619 1 592 . 1 1 104 104 ASN N N 15 120.3 0.1 . 1 . . . . . . . . 5619 1 593 . 1 1 105 105 ASP H H 1 7.74 0.01 . 1 . . . . . . . . 5619 1 594 . 1 1 105 105 ASP C C 13 177.8 0.2 . 1 . . . . . . . . 5619 1 595 . 1 1 105 105 ASP CA C 13 52.36 0.2 . 1 . . . . . . . . 5619 1 596 . 1 1 105 105 ASP CB C 13 39.91 0.2 . 1 . . . . . . . . 5619 1 597 . 1 1 105 105 ASP N N 15 119.2 0.1 . 1 . . . . . . . . 5619 1 598 . 1 1 106 106 GLY H H 1 8.10 0.01 . 1 . . . . . . . . 5619 1 599 . 1 1 106 106 GLY C C 13 172.5 0.2 . 1 . . . . . . . . 5619 1 600 . 1 1 106 106 GLY CA C 13 43.72 0.2 . 1 . . . . . . . . 5619 1 601 . 1 1 106 106 GLY N N 15 106.6 0.1 . 1 . . . . . . . . 5619 1 602 . 1 1 108 108 GLY H H 1 8.56 0.01 . 1 . . . . . . . . 5619 1 603 . 1 1 108 108 GLY N N 15 109.5 0.1 . 1 . . . . . . . . 5619 1 604 . 1 1 109 109 PRO C C 13 177.6 0.2 . 1 . . . . . . . . 5619 1 605 . 1 1 109 109 PRO CA C 13 62.78 0.2 . 1 . . . . . . . . 5619 1 606 . 1 1 109 109 PRO CB C 13 33.61 0.2 . 1 . . . . . . . . 5619 1 607 . 1 1 110 110 ASN HD21 H 1 8.02 0.01 . 2 . . . . . . . . 5619 1 608 . 1 1 110 110 ASN HD22 H 1 7.68 0.01 . 2 . . . . . . . . 5619 1 609 . 1 1 110 110 ASN ND2 N 15 113.5 0.1 . 1 . . . . . . . . 5619 1 610 . 1 1 110 110 ASN H H 1 8.78 0.01 . 1 . . . . . . . . 5619 1 611 . 1 1 110 110 ASN C C 13 176.2 0.2 . 1 . . . . . . . . 5619 1 612 . 1 1 110 110 ASN CA C 13 53.80 0.2 . 1 . . . . . . . . 5619 1 613 . 1 1 110 110 ASN CB C 13 38.49 0.2 . 1 . . . . . . . . 5619 1 614 . 1 1 110 110 ASN N N 15 118.6 0.1 . 1 . . . . . . . . 5619 1 615 . 1 1 111 111 GLY H H 1 8.09 0.01 . 1 . . . . . . . . 5619 1 616 . 1 1 111 111 GLY C C 13 173.8 0.2 . 1 . . . . . . . . 5619 1 617 . 1 1 111 111 GLY CA C 13 45.55 0.2 . 1 . . . . . . . . 5619 1 618 . 1 1 111 111 GLY N N 15 107.9 0.1 . 1 . . . . . . . . 5619 1 619 . 1 1 112 112 LEU CD2 C 13 25.81 0.2 . 1 . . . . . . . . 5619 1 620 . 1 1 112 112 LEU HD21 H 1 1.05 0.01 . 1 . . . . . . . . 5619 1 621 . 1 1 112 112 LEU HD22 H 1 1.05 0.01 . 1 . . . . . . . . 5619 1 622 . 1 1 112 112 LEU HD23 H 1 1.05 0.01 . 1 . . . . . . . . 5619 1 623 . 1 1 112 112 LEU CD1 C 13 22.7 0.2 . 1 . . . . . . . . 5619 1 624 . 1 1 112 112 LEU HD11 H 1 0.71 0.01 . 1 . . . . . . . . 5619 1 625 . 1 1 112 112 LEU HD12 H 1 0.71 0.01 . 1 . . . . . . . . 5619 1 626 . 1 1 112 112 LEU HD13 H 1 0.71 0.01 . 1 . . . . . . . . 5619 1 627 . 1 1 112 112 LEU H H 1 7.54 0.01 . 1 . . . . . . . . 5619 1 628 . 1 1 112 112 LEU C C 13 175.8 0.2 . 1 . . . . . . . . 5619 1 629 . 1 1 112 112 LEU CA C 13 54.14 0.2 . 1 . . . . . . . . 5619 1 630 . 1 1 112 112 LEU CB C 13 42.79 0.2 . 1 . . . . . . . . 5619 1 631 . 1 1 112 112 LEU N N 15 118.8 0.1 . 1 . . . . . . . . 5619 1 632 . 1 1 113 113 ARG H H 1 8.91 0.01 . 1 . . . . . . . . 5619 1 633 . 1 1 113 113 ARG C C 13 174.2 0.2 . 1 . . . . . . . . 5619 1 634 . 1 1 113 113 ARG CA C 13 54.66 0.2 . 1 . . . . . . . . 5619 1 635 . 1 1 113 113 ARG CB C 13 33.48 0.2 . 1 . . . . . . . . 5619 1 636 . 1 1 113 113 ARG N N 15 120.7 0.1 . 1 . . . . . . . . 5619 1 637 . 1 1 114 114 TYR H H 1 10.10 0.01 . 1 . . . . . . . . 5619 1 638 . 1 1 114 114 TYR C C 13 173.6 0.2 . 1 . . . . . . . . 5619 1 639 . 1 1 114 114 TYR CA C 13 58.48 0.2 . 1 . . . . . . . . 5619 1 640 . 1 1 114 114 TYR CB C 13 36.96 0.2 . 1 . . . . . . . . 5619 1 641 . 1 1 114 114 TYR N N 15 128.2 0.1 . 1 . . . . . . . . 5619 1 642 . 1 1 115 115 CYS H H 1 9.40 0.01 . 1 . . . . . . . . 5619 1 643 . 1 1 115 115 CYS C C 13 172.0 0.2 . 1 . . . . . . . . 5619 1 644 . 1 1 115 115 CYS CA C 13 58.31 0.2 . 1 . . . . . . . . 5619 1 645 . 1 1 115 115 CYS CB C 13 26.84 0.2 . 1 . . . . . . . . 5619 1 646 . 1 1 115 115 CYS N N 15 129.6 0.1 . 1 . . . . . . . . 5619 1 647 . 1 1 116 116 ILE CD1 C 13 9.32 0.2 . 1 . . . . . . . . 5619 1 648 . 1 1 116 116 ILE HD11 H 1 0.43 0.01 . 1 . . . . . . . . 5619 1 649 . 1 1 116 116 ILE HD12 H 1 0.43 0.01 . 1 . . . . . . . . 5619 1 650 . 1 1 116 116 ILE HD13 H 1 0.43 0.01 . 1 . . . . . . . . 5619 1 651 . 1 1 116 116 ILE H H 1 8.58 0.01 . 1 . . . . . . . . 5619 1 652 . 1 1 116 116 ILE C C 13 172.7 0.2 . 1 . . . . . . . . 5619 1 653 . 1 1 116 116 ILE CA C 13 55.98 0.2 . 1 . . . . . . . . 5619 1 654 . 1 1 116 116 ILE CB C 13 37.68 0.2 . 1 . . . . . . . . 5619 1 655 . 1 1 116 116 ILE N N 15 129.9 0.1 . 1 . . . . . . . . 5619 1 656 . 1 1 117 117 ASN HD21 H 1 6.68 0.01 . 2 . . . . . . . . 5619 1 657 . 1 1 117 117 ASN HD22 H 1 7.82 0.01 . 2 . . . . . . . . 5619 1 658 . 1 1 117 117 ASN ND2 N 15 115.7 0.1 . 1 . . . . . . . . 5619 1 659 . 1 1 117 117 ASN H H 1 7.56 0.01 . 1 . . . . . . . . 5619 1 660 . 1 1 117 117 ASN C C 13 176.1 0.2 . 1 . . . . . . . . 5619 1 661 . 1 1 117 117 ASN CA C 13 53.27 0.2 . 1 . . . . . . . . 5619 1 662 . 1 1 117 117 ASN CB C 13 42.19 0.2 . 1 . . . . . . . . 5619 1 663 . 1 1 117 117 ASN N N 15 119.2 0.1 . 1 . . . . . . . . 5619 1 664 . 1 1 118 118 SER H H 1 13.13 0.01 . 1 . . . . . . . . 5619 1 665 . 1 1 118 118 SER C C 13 177.6 0.2 . 1 . . . . . . . . 5619 1 666 . 1 1 118 118 SER CA C 13 63.55 0.2 . 1 . . . . . . . . 5619 1 667 . 1 1 118 118 SER CB C 13 62.17 0.2 . 1 . . . . . . . . 5619 1 668 . 1 1 118 118 SER N N 15 128.6 0.1 . 1 . . . . . . . . 5619 1 669 . 1 1 119 119 ALA H H 1 10.07 0.01 . 1 . . . . . . . . 5619 1 670 . 1 1 119 119 ALA C C 13 175.3 0.2 . 1 . . . . . . . . 5619 1 671 . 1 1 119 119 ALA CA C 13 52.36 0.2 . 1 . . . . . . . . 5619 1 672 . 1 1 119 119 ALA CB C 13 18.53 0.2 . 1 . . . . . . . . 5619 1 673 . 1 1 119 119 ALA N N 15 121.1 0.1 . 1 . . . . . . . . 5619 1 674 . 1 1 120 120 ALA H H 1 7.35 0.01 . 1 . . . . . . . . 5619 1 675 . 1 1 120 120 ALA C C 13 176.7 0.2 . 1 . . . . . . . . 5619 1 676 . 1 1 120 120 ALA CA C 13 51.16 0.2 . 1 . . . . . . . . 5619 1 677 . 1 1 120 120 ALA CB C 13 19.66 0.2 . 1 . . . . . . . . 5619 1 678 . 1 1 120 120 ALA N N 15 112.9 0.1 . 1 . . . . . . . . 5619 1 679 . 1 1 121 121 LEU CD2 C 13 26.35 0.2 . 2 . . . . . . . . 5619 1 680 . 1 1 121 121 LEU HD21 H 1 0.68 0.01 . 2 . . . . . . . . 5619 1 681 . 1 1 121 121 LEU HD22 H 1 0.68 0.01 . 2 . . . . . . . . 5619 1 682 . 1 1 121 121 LEU HD23 H 1 0.68 0.01 . 2 . . . . . . . . 5619 1 683 . 1 1 121 121 LEU H H 1 8.29 0.01 . 1 . . . . . . . . 5619 1 684 . 1 1 121 121 LEU C C 13 175.2 0.2 . 1 . . . . . . . . 5619 1 685 . 1 1 121 121 LEU CA C 13 52.78 0.2 . 1 . . . . . . . . 5619 1 686 . 1 1 121 121 LEU CB C 13 46.43 0.2 . 1 . . . . . . . . 5619 1 687 . 1 1 121 121 LEU N N 15 117.4 0.1 . 1 . . . . . . . . 5619 1 688 . 1 1 122 122 ARG H H 1 8.93 0.01 . 1 . . . . . . . . 5619 1 689 . 1 1 122 122 ARG C C 13 174.7 0.2 . 1 . . . . . . . . 5619 1 690 . 1 1 122 122 ARG CA C 13 54.72 0.2 . 1 . . . . . . . . 5619 1 691 . 1 1 122 122 ARG CB C 13 32.90 0.2 . 1 . . . . . . . . 5619 1 692 . 1 1 122 122 ARG N N 15 118.4 0.1 . 1 . . . . . . . . 5619 1 693 . 1 1 123 123 PHE H H 1 7.91 0.01 . 1 . . . . . . . . 5619 1 694 . 1 1 123 123 PHE C C 13 173.8 0.2 . 1 . . . . . . . . 5619 1 695 . 1 1 123 123 PHE CA C 13 56.11 0.2 . 1 . . . . . . . . 5619 1 696 . 1 1 123 123 PHE CB C 13 38.98 0.2 . 1 . . . . . . . . 5619 1 697 . 1 1 123 123 PHE N N 15 125.2 0.1 . 1 . . . . . . . . 5619 1 698 . 1 1 124 124 VAL CG1 C 13 20.04 0.2 . 1 . . . . . . . . 5619 1 699 . 1 1 124 124 VAL HG11 H 1 0.52 0.01 . 1 . . . . . . . . 5619 1 700 . 1 1 124 124 VAL HG12 H 1 0.52 0.01 . 1 . . . . . . . . 5619 1 701 . 1 1 124 124 VAL HG13 H 1 0.52 0.01 . 1 . . . . . . . . 5619 1 702 . 1 1 124 124 VAL CG2 C 13 20.84 0.2 . 1 . . . . . . . . 5619 1 703 . 1 1 124 124 VAL HG21 H 1 0.56 0.01 . 1 . . . . . . . . 5619 1 704 . 1 1 124 124 VAL HG22 H 1 0.56 0.01 . 1 . . . . . . . . 5619 1 705 . 1 1 124 124 VAL HG23 H 1 0.56 0.01 . 1 . . . . . . . . 5619 1 706 . 1 1 124 124 VAL H H 1 8.52 0.01 . 1 . . . . . . . . 5619 1 707 . 1 1 124 124 VAL C C 13 171.5 0.2 . 1 . . . . . . . . 5619 1 708 . 1 1 124 124 VAL CA C 13 57.75 0.2 . 1 . . . . . . . . 5619 1 709 . 1 1 124 124 VAL CB C 13 32.81 0.2 . 1 . . . . . . . . 5619 1 710 . 1 1 124 124 VAL N N 15 130.7 0.1 . 1 . . . . . . . . 5619 1 711 . 1 1 125 125 PRO C C 13 177.4 0.2 . 1 . . . . . . . . 5619 1 712 . 1 1 125 125 PRO CA C 13 61.45 0.2 . 1 . . . . . . . . 5619 1 713 . 1 1 125 125 PRO CB C 13 31.99 0.2 . 1 . . . . . . . . 5619 1 714 . 1 1 126 126 LYS H H 1 7.99 0.01 . 1 . . . . . . . . 5619 1 715 . 1 1 126 126 LYS C C 13 177.4 0.2 . 1 . . . . . . . . 5619 1 716 . 1 1 126 126 LYS CA C 13 58.78 0.2 . 1 . . . . . . . . 5619 1 717 . 1 1 126 126 LYS CB C 13 31.64 0.2 . 1 . . . . . . . . 5619 1 718 . 1 1 126 126 LYS N N 15 120.4 0.1 . 1 . . . . . . . . 5619 1 719 . 1 1 127 127 HIS H H 1 8.31 0.01 . 1 . . . . . . . . 5619 1 720 . 1 1 127 127 HIS C C 13 175.3 0.2 . 1 . . . . . . . . 5619 1 721 . 1 1 127 127 HIS CA C 13 57.89 0.2 . 1 . . . . . . . . 5619 1 722 . 1 1 127 127 HIS CB C 13 28.53 0.2 . 1 . . . . . . . . 5619 1 723 . 1 1 127 127 HIS N N 15 112.8 0.1 . 1 . . . . . . . . 5619 1 724 . 1 1 128 128 LYS H H 1 7.54 0.01 . 1 . . . . . . . . 5619 1 725 . 1 1 128 128 LYS N N 15 118.8 0.1 . 1 . . . . . . . . 5619 1 726 . 1 1 128 128 LYS C C 13 175.8 0.2 . 1 . . . . . . . . 5619 1 727 . 1 1 128 128 LYS CA C 13 54.30 0.2 . 1 . . . . . . . . 5619 1 728 . 1 1 128 128 LYS CB C 13 32.47 0.2 . 1 . . . . . . . . 5619 1 729 . 1 1 129 129 LEU CD1 C 13 22.32 0.2 . 1 . . . . . . . . 5619 1 730 . 1 1 129 129 LEU HD11 H 1 0.43 0.01 . 1 . . . . . . . . 5619 1 731 . 1 1 129 129 LEU HD12 H 1 0.43 0.01 . 1 . . . . . . . . 5619 1 732 . 1 1 129 129 LEU HD13 H 1 0.43 0.01 . 1 . . . . . . . . 5619 1 733 . 1 1 129 129 LEU CD2 C 13 26.35 0.2 . 1 . . . . . . . . 5619 1 734 . 1 1 129 129 LEU HD21 H 1 0.68 0.01 . 1 . . . . . . . . 5619 1 735 . 1 1 129 129 LEU HD22 H 1 0.68 0.01 . 1 . . . . . . . . 5619 1 736 . 1 1 129 129 LEU HD23 H 1 0.68 0.01 . 1 . . . . . . . . 5619 1 737 . 1 1 129 129 LEU H H 1 7.17 0.01 . 1 . . . . . . . . 5619 1 738 . 1 1 129 129 LEU C C 13 178.7 0.2 . 1 . . . . . . . . 5619 1 739 . 1 1 129 129 LEU CA C 13 58.53 0.2 . 1 . . . . . . . . 5619 1 740 . 1 1 129 129 LEU CB C 13 39.24 0.2 . 1 . . . . . . . . 5619 1 741 . 1 1 129 129 LEU N N 15 118.0 0.1 . 1 . . . . . . . . 5619 1 742 . 1 1 130 130 LYS H H 1 8.92 0.01 . 1 . . . . . . . . 5619 1 743 . 1 1 130 130 LYS C C 13 180.0 0.2 . 1 . . . . . . . . 5619 1 744 . 1 1 130 130 LYS CA C 13 59.82 0.2 . 1 . . . . . . . . 5619 1 745 . 1 1 130 130 LYS CB C 13 30.79 0.2 . 1 . . . . . . . . 5619 1 746 . 1 1 130 130 LYS N N 15 118.2 0.1 . 1 . . . . . . . . 5619 1 747 . 1 1 131 131 GLU H H 1 8.71 0.01 . 1 . . . . . . . . 5619 1 748 . 1 1 131 131 GLU C C 13 177.5 0.2 . 1 . . . . . . . . 5619 1 749 . 1 1 131 131 GLU CA C 13 58.37 0.2 . 1 . . . . . . . . 5619 1 750 . 1 1 131 131 GLU CB C 13 28.64 0.2 . 1 . . . . . . . . 5619 1 751 . 1 1 131 131 GLU N N 15 120.9 0.1 . 1 . . . . . . . . 5619 1 752 . 1 1 132 132 GLU H H 1 7.64 0.01 . 1 . . . . . . . . 5619 1 753 . 1 1 132 132 GLU C C 13 174.9 0.2 . 1 . . . . . . . . 5619 1 754 . 1 1 132 132 GLU CA C 13 56.63 0.2 . 1 . . . . . . . . 5619 1 755 . 1 1 132 132 GLU CB C 13 28.98 0.2 . 1 . . . . . . . . 5619 1 756 . 1 1 132 132 GLU N N 15 115.1 0.1 . 1 . . . . . . . . 5619 1 757 . 1 1 133 133 GLY H H 1 7.42 0.01 . 1 . . . . . . . . 5619 1 758 . 1 1 133 133 GLY C C 13 175.7 0.2 . 1 . . . . . . . . 5619 1 759 . 1 1 133 133 GLY CA C 13 45.49 0.2 . 1 . . . . . . . . 5619 1 760 . 1 1 133 133 GLY N N 15 104.6 0.1 . 1 . . . . . . . . 5619 1 761 . 1 1 134 134 TYR H H 1 8.62 0.01 . 1 . . . . . . . . 5619 1 762 . 1 1 134 134 TYR C C 13 176.8 0.2 . 1 . . . . . . . . 5619 1 763 . 1 1 134 134 TYR CA C 13 55.77 0.2 . 1 . . . . . . . . 5619 1 764 . 1 1 134 134 TYR CB C 13 38.34 0.2 . 1 . . . . . . . . 5619 1 765 . 1 1 134 134 TYR N N 15 118.7 0.1 . 1 . . . . . . . . 5619 1 766 . 1 1 135 135 GLU H H 1 9.09 0.01 . 1 . . . . . . . . 5619 1 767 . 1 1 135 135 GLU C C 13 178.1 0.2 . 1 . . . . . . . . 5619 1 768 . 1 1 135 135 GLU CA C 13 59.70 0.2 . 1 . . . . . . . . 5619 1 769 . 1 1 135 135 GLU CB C 13 28.41 0.2 . 1 . . . . . . . . 5619 1 770 . 1 1 135 135 GLU N N 15 122.3 0.1 . 1 . . . . . . . . 5619 1 771 . 1 1 136 136 SER H H 1 8.96 0.01 . 1 . . . . . . . . 5619 1 772 . 1 1 136 136 SER C C 13 173.9 0.2 . 1 . . . . . . . . 5619 1 773 . 1 1 136 136 SER CA C 13 60.23 0.2 . 1 . . . . . . . . 5619 1 774 . 1 1 136 136 SER CB C 13 61.64 0.2 . 1 . . . . . . . . 5619 1 775 . 1 1 136 136 SER N N 15 114.4 0.1 . 1 . . . . . . . . 5619 1 776 . 1 1 137 137 TYR H H 1 8.13 0.01 . 1 . . . . . . . . 5619 1 777 . 1 1 137 137 TYR C C 13 176.2 0.2 . 1 . . . . . . . . 5619 1 778 . 1 1 137 137 TYR CA C 13 58.77 0.2 . 1 . . . . . . . . 5619 1 779 . 1 1 137 137 TYR CB C 13 38.41 0.2 . 1 . . . . . . . . 5619 1 780 . 1 1 137 137 TYR N N 15 117.2 0.1 . 1 . . . . . . . . 5619 1 781 . 1 1 138 138 LEU CD1 C 13 25.02 0.2 . 1 . . . . . . . . 5619 1 782 . 1 1 138 138 LEU HD11 H 1 1.09 0.01 . 1 . . . . . . . . 5619 1 783 . 1 1 138 138 LEU HD12 H 1 1.09 0.01 . 1 . . . . . . . . 5619 1 784 . 1 1 138 138 LEU HD13 H 1 1.09 0.01 . 1 . . . . . . . . 5619 1 785 . 1 1 138 138 LEU CD2 C 13 24.42 0.2 . 1 . . . . . . . . 5619 1 786 . 1 1 138 138 LEU HD21 H 1 1.00 0.01 . 1 . . . . . . . . 5619 1 787 . 1 1 138 138 LEU HD22 H 1 1.00 0.01 . 1 . . . . . . . . 5619 1 788 . 1 1 138 138 LEU HD23 H 1 1.00 0.01 . 1 . . . . . . . . 5619 1 789 . 1 1 138 138 LEU H H 1 7.79 0.01 . 1 . . . . . . . . 5619 1 790 . 1 1 138 138 LEU C C 13 179.3 0.2 . 1 . . . . . . . . 5619 1 791 . 1 1 138 138 LEU CA C 13 58.26 0.2 . 1 . . . . . . . . 5619 1 792 . 1 1 138 138 LEU CB C 13 40.83 0.2 . 1 . . . . . . . . 5619 1 793 . 1 1 138 138 LEU N N 15 120.8 0.1 . 1 . . . . . . . . 5619 1 794 . 1 1 139 139 HIS C C 13 176.1 0.2 . 1 . . . . . . . . 5619 1 795 . 1 1 139 139 HIS CA C 13 57.53 0.2 . 1 . . . . . . . . 5619 1 796 . 1 1 139 139 HIS CB C 13 28.52 0.2 . 1 . . . . . . . . 5619 1 797 . 1 1 140 140 LEU CD2 C 13 25.81 0.2 . 1 . . . . . . . . 5619 1 798 . 1 1 140 140 LEU HD21 H 1 0.86 0.01 . 1 . . . . . . . . 5619 1 799 . 1 1 140 140 LEU HD22 H 1 0.86 0.01 . 1 . . . . . . . . 5619 1 800 . 1 1 140 140 LEU HD23 H 1 0.86 0.01 . 1 . . . . . . . . 5619 1 801 . 1 1 140 140 LEU CD1 C 13 22.23 0.2 . 1 . . . . . . . . 5619 1 802 . 1 1 140 140 LEU HD11 H 1 0.68 0.01 . 1 . . . . . . . . 5619 1 803 . 1 1 140 140 LEU HD12 H 1 0.68 0.01 . 1 . . . . . . . . 5619 1 804 . 1 1 140 140 LEU HD13 H 1 0.68 0.01 . 1 . . . . . . . . 5619 1 805 . 1 1 140 140 LEU H H 1 6.91 0.01 . 1 . . . . . . . . 5619 1 806 . 1 1 140 140 LEU C C 13 177.1 0.2 . 1 . . . . . . . . 5619 1 807 . 1 1 140 140 LEU CA C 13 55.60 0.2 . 1 . . . . . . . . 5619 1 808 . 1 1 140 140 LEU CB C 13 40.22 0.2 . 1 . . . . . . . . 5619 1 809 . 1 1 140 140 LEU N N 15 118.9 0.1 . 1 . . . . . . . . 5619 1 810 . 1 1 141 141 PHE H H 1 7.62 0.01 . 1 . . . . . . . . 5619 1 811 . 1 1 141 141 PHE C C 13 174.9 0.2 . 1 . . . . . . . . 5619 1 812 . 1 1 141 141 PHE CA C 13 57.23 0.2 . 1 . . . . . . . . 5619 1 813 . 1 1 141 141 PHE CB C 13 38.65 0.2 . 1 . . . . . . . . 5619 1 814 . 1 1 141 141 PHE N N 15 114.0 0.1 . 1 . . . . . . . . 5619 1 815 . 1 1 142 142 ASN H H 1 7.61 0.01 . 1 . . . . . . . . 5619 1 816 . 1 1 142 142 ASN C C 13 174.9 0.2 . 1 . . . . . . . . 5619 1 817 . 1 1 142 142 ASN CA C 13 52.75 0.2 . 1 . . . . . . . . 5619 1 818 . 1 1 142 142 ASN CB C 13 38.48 0.2 . 1 . . . . . . . . 5619 1 819 . 1 1 142 142 ASN N N 15 118.9 0.1 . 1 . . . . . . . . 5619 1 820 . 1 1 143 143 LYS H H 1 8.48 0.01 . 1 . . . . . . . . 5619 1 821 . 1 1 143 143 LYS C C 13 176.1 0.2 . 1 . . . . . . . . 5619 1 822 . 1 1 143 143 LYS CA C 13 55.99 0.2 . 1 . . . . . . . . 5619 1 823 . 1 1 143 143 LYS CB C 13 31.98 0.2 . 1 . . . . . . . . 5619 1 824 . 1 1 143 143 LYS N N 15 122.2 0.1 . 1 . . . . . . . . 5619 1 825 . 1 1 144 144 LEU CD2 C 13 24.66 0.2 . 1 . . . . . . . . 5619 1 826 . 1 1 144 144 LEU HD21 H 1 0.91 0.01 . 1 . . . . . . . . 5619 1 827 . 1 1 144 144 LEU HD22 H 1 0.91 0.01 . 1 . . . . . . . . 5619 1 828 . 1 1 144 144 LEU HD23 H 1 0.91 0.01 . 1 . . . . . . . . 5619 1 829 . 1 1 144 144 LEU CD1 C 13 23.33 0.2 . 1 . . . . . . . . 5619 1 830 . 1 1 144 144 LEU HD11 H 1 0.84 0.01 . 1 . . . . . . . . 5619 1 831 . 1 1 144 144 LEU HD12 H 1 0.84 0.01 . 1 . . . . . . . . 5619 1 832 . 1 1 144 144 LEU HD13 H 1 0.84 0.01 . 1 . . . . . . . . 5619 1 833 . 1 1 144 144 LEU H H 1 8.39 0.01 . 1 . . . . . . . . 5619 1 834 . 1 1 144 144 LEU C C 13 176.9 0.2 . 1 . . . . . . . . 5619 1 835 . 1 1 144 144 LEU CA C 13 54.64 0.2 . 1 . . . . . . . . 5619 1 836 . 1 1 144 144 LEU CB C 13 41.15 0.2 . 1 . . . . . . . . 5619 1 837 . 1 1 144 144 LEU N N 15 123.7 0.1 . 1 . . . . . . . . 5619 1 838 . 1 1 145 145 GLU H H 1 8.40 0.01 . 1 . . . . . . . . 5619 1 839 . 1 1 145 145 GLU C C 13 175.7 0.2 . 1 . . . . . . . . 5619 1 840 . 1 1 145 145 GLU CA C 13 55.56 0.2 . 1 . . . . . . . . 5619 1 841 . 1 1 145 145 GLU CB C 13 29.66 0.2 . 1 . . . . . . . . 5619 1 842 . 1 1 145 145 GLU N N 15 121.9 0.1 . 1 . . . . . . . . 5619 1 stop_ save_