data_17310 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17310 _Entry.Title ; L.casei DHFR-TRIMETHOPRIM complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-11-22 _Entry.Accession_date 2010-11-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Vladimir Polshakov . I . 17310 2 Berry Birdsall . . . 17310 3 James Feeney . . . 17310 4 Nadezhda Kovalevskaya . . . 17310 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17310 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 440 17310 '15N chemical shifts' 161 17310 '1H chemical shifts' 1022 17310 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 2 . . 2014-05-14 2010-11-22 update BMRB 'update entry citation' 17310 1 . . 2012-01-04 2010-11-22 original author 'original release' 17310 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17125 'Chemical shifts of apo-lcDHFR' 17310 BMRB 17311 'Chemical shifts of lcDHFR-NDP complex' 17310 BMRB 5396 'Chemical shifts of lcDHFR-TMP-NADPH complex' 17310 PDB 1LUD 'Solution structure of lcDHFR-TMP-NADPH complex' 17310 PDB 2HM9 'Solution structure of this complex' 17310 PDB 2HQP 'Solution structure of lcDHFR-NADPH complex' 17310 PDB 2L28 'Solution structure of apo-lcDHFR' 17310 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17310 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21410224 _Citation.Full_citation . _Citation.Title ; NMR structures of apo L. casei dihydrofolate reductase and its complexes with trimethoprim and NADPH: contributions to positive cooperative binding from ligand-induced refolding, conformational changes, and interligand hydrophobic interactions. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 50 _Citation.Journal_issue 18 _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 3609 _Citation.Page_last 3620 _Citation.Year 2011 _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 James Feeney . . . 17310 1 2 Berry Birdsall . . . 17310 1 3 Nadezhda Kovalevskaya . V. . 17310 1 4 Yegor Smurnyy . D. . 17310 1 5 Emna 'Navarro Peran' . M. . 17310 1 6 Vladimir Polshakov . I. . 17310 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cooperative binding' 17310 1 DHFR 17310 1 'protein-ligand interactions' 17310 1 'protein structure' 17310 1 tromethoprim 17310 1 stop_ save_ save_entry_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_1 _Citation.Entry_ID 17310 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural Factors Determine the Selectivity of Antibacterial Drug Trimethoprim Binding to Dihydrofolate Reductase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Pharm. Chem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 7 _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 350 _Citation.Page_last 353 _Citation.Year 2007 _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 Nadezhda Kovalevskaya . V. . 17310 2 2 Yegor Smurnyy . D. . 17310 2 3 Berry Birdsall . . . 17310 2 4 James Feeney . . . 17310 2 5 Vladimir Polshakov . I. . 17310 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cooperative binding' 17310 2 DHFR 17310 2 'protein-ligand interactions' 17310 2 'protein structure' 17310 2 tromethoprim 17310 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17310 _Assembly.ID 1 _Assembly.Name DHFR.TMP _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 1.5.1.3 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 DHFR 1 $DHFR A . yes native no no . . . 17310 1 2 TRR 2 $TRR A . yes native no no . . . 17310 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1LUD . . 'solution NMR' . 'Ternary complex DHFR with trimethoprim and NADPH' . 17310 1 yes PDB 2HM9 . . 'solution NMR' . 'The same complex' . 17310 1 yes PDB 2HQP . . 'solution NMR' . 'DHFR complex with NADPH' . 17310 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 17310 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DHFR _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 ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 162 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-25 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 17125 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 2 no BMRB 17311 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 3 no BMRB 3524 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 4 no BMRB 3525 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 5 no BMRB 4262 . "DIHYDROFOLATE REDUCTASE" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 6 no PDB 1AO8 . "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 7 no PDB 1BZF . "Nmr Solution Structure And Dynamics Of The Complex Of Lactobacillus Casei Dihydrofolate Reductase With The New Lipophilic Antif" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 8 no PDB 1DIS . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 9 no PDB 1DIU . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 10 no PDB 1LUD . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 11 no PDB 2HM9 . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 12 no PDB 2HQP . "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 13 no PDB 2L28 . "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 14 no PDB 2LF1 . "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17310 1 15 no PDB 3DFR . "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " . . . . . 100.00 162 98.15 99.38 2.28e-112 . . . . 17310 1 16 no DBJ BAI41869 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 17310 1 17 no EMBL CAR87293 . "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 17310 1 18 no EMBL CAR90253 . "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17310 1 19 no EMBL CDN23977 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17310 1 20 no GB AAA25237 . "dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17310 1 21 no GB AER64174 . "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17310 1 22 no GB AGP71178 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 17310 1 23 no GB AGP74091 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17310 1 24 no GB EDY98474 . "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 17310 1 25 no PRF 0309272A . reductase,dihydrofolate . . . . . 100.00 162 98.77 99.38 1.16e-112 . . . . 17310 1 26 no PRF 1107232A . reductase,dihydrofolate . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17310 1 27 no REF WP_005686414 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 17310 1 28 no REF WP_005689288 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17310 1 29 no REF WP_014569635 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 17310 1 30 no REF WP_033573062 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 1.03e-112 . . . . 17310 1 31 no REF WP_047676754 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 4.77e-113 . . . . 17310 1 32 no SP P00381 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17310 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 . THR . 17310 1 2 . ALA . 17310 1 3 . PHE . 17310 1 4 . LEU . 17310 1 5 . TRP . 17310 1 6 . ALA . 17310 1 7 . GLN . 17310 1 8 . ASP . 17310 1 9 . ARG . 17310 1 10 . ASP . 17310 1 11 . GLY . 17310 1 12 . LEU . 17310 1 13 . ILE . 17310 1 14 . GLY . 17310 1 15 . LYS . 17310 1 16 . ASP . 17310 1 17 . GLY . 17310 1 18 . HIS . 17310 1 19 . LEU . 17310 1 20 . PRO . 17310 1 21 . TRP . 17310 1 22 . HIS . 17310 1 23 . LEU . 17310 1 24 . PRO . 17310 1 25 . ASP . 17310 1 26 . ASP . 17310 1 27 . LEU . 17310 1 28 . HIS . 17310 1 29 . TYR . 17310 1 30 . PHE . 17310 1 31 . ARG . 17310 1 32 . ALA . 17310 1 33 . GLN . 17310 1 34 . THR . 17310 1 35 . VAL . 17310 1 36 . GLY . 17310 1 37 . LYS . 17310 1 38 . ILE . 17310 1 39 . MET . 17310 1 40 . VAL . 17310 1 41 . VAL . 17310 1 42 . GLY . 17310 1 43 . ARG . 17310 1 44 . ARG . 17310 1 45 . THR . 17310 1 46 . TYR . 17310 1 47 . GLU . 17310 1 48 . SER . 17310 1 49 . PHE . 17310 1 50 . PRO . 17310 1 51 . LYS . 17310 1 52 . ARG . 17310 1 53 . PRO . 17310 1 54 . LEU . 17310 1 55 . PRO . 17310 1 56 . GLU . 17310 1 57 . ARG . 17310 1 58 . THR . 17310 1 59 . ASN . 17310 1 60 . VAL . 17310 1 61 . VAL . 17310 1 62 . LEU . 17310 1 63 . THR . 17310 1 64 . HIS . 17310 1 65 . GLN . 17310 1 66 . GLU . 17310 1 67 . ASP . 17310 1 68 . TYR . 17310 1 69 . GLN . 17310 1 70 . ALA . 17310 1 71 . GLN . 17310 1 72 . GLY . 17310 1 73 . ALA . 17310 1 74 . VAL . 17310 1 75 . VAL . 17310 1 76 . VAL . 17310 1 77 . HIS . 17310 1 78 . ASP . 17310 1 79 . VAL . 17310 1 80 . ALA . 17310 1 81 . ALA . 17310 1 82 . VAL . 17310 1 83 . PHE . 17310 1 84 . ALA . 17310 1 85 . TYR . 17310 1 86 . ALA . 17310 1 87 . LYS . 17310 1 88 . GLN . 17310 1 89 . HIS . 17310 1 90 . PRO . 17310 1 91 . ASP . 17310 1 92 . GLN . 17310 1 93 . GLU . 17310 1 94 . LEU . 17310 1 95 . VAL . 17310 1 96 . ILE . 17310 1 97 . ALA . 17310 1 98 . GLY . 17310 1 99 . GLY . 17310 1 100 . ALA . 17310 1 101 . GLN . 17310 1 102 . ILE . 17310 1 103 . PHE . 17310 1 104 . THR . 17310 1 105 . ALA . 17310 1 106 . PHE . 17310 1 107 . LYS . 17310 1 108 . ASP . 17310 1 109 . ASP . 17310 1 110 . VAL . 17310 1 111 . ASP . 17310 1 112 . THR . 17310 1 113 . LEU . 17310 1 114 . LEU . 17310 1 115 . VAL . 17310 1 116 . THR . 17310 1 117 . ARG . 17310 1 118 . LEU . 17310 1 119 . ALA . 17310 1 120 . GLY . 17310 1 121 . SER . 17310 1 122 . PHE . 17310 1 123 . GLU . 17310 1 124 . GLY . 17310 1 125 . ASP . 17310 1 126 . THR . 17310 1 127 . LYS . 17310 1 128 . MET . 17310 1 129 . ILE . 17310 1 130 . PRO . 17310 1 131 . LEU . 17310 1 132 . ASN . 17310 1 133 . TRP . 17310 1 134 . ASP . 17310 1 135 . ASP . 17310 1 136 . PHE . 17310 1 137 . THR . 17310 1 138 . LYS . 17310 1 139 . VAL . 17310 1 140 . SER . 17310 1 141 . SER . 17310 1 142 . ARG . 17310 1 143 . THR . 17310 1 144 . VAL . 17310 1 145 . GLU . 17310 1 146 . ASP . 17310 1 147 . THR . 17310 1 148 . ASN . 17310 1 149 . PRO . 17310 1 150 . ALA . 17310 1 151 . LEU . 17310 1 152 . THR . 17310 1 153 . HIS . 17310 1 154 . THR . 17310 1 155 . TYR . 17310 1 156 . GLU . 17310 1 157 . VAL . 17310 1 158 . TRP . 17310 1 159 . GLN . 17310 1 160 . LYS . 17310 1 161 . LYS . 17310 1 162 . ALA . 17310 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 . THR 1 1 17310 1 . ALA 2 2 17310 1 . PHE 3 3 17310 1 . LEU 4 4 17310 1 . TRP 5 5 17310 1 . ALA 6 6 17310 1 . GLN 7 7 17310 1 . ASP 8 8 17310 1 . ARG 9 9 17310 1 . ASP 10 10 17310 1 . GLY 11 11 17310 1 . LEU 12 12 17310 1 . ILE 13 13 17310 1 . GLY 14 14 17310 1 . LYS 15 15 17310 1 . ASP 16 16 17310 1 . GLY 17 17 17310 1 . HIS 18 18 17310 1 . LEU 19 19 17310 1 . PRO 20 20 17310 1 . TRP 21 21 17310 1 . HIS 22 22 17310 1 . LEU 23 23 17310 1 . PRO 24 24 17310 1 . ASP 25 25 17310 1 . ASP 26 26 17310 1 . LEU 27 27 17310 1 . HIS 28 28 17310 1 . TYR 29 29 17310 1 . PHE 30 30 17310 1 . ARG 31 31 17310 1 . ALA 32 32 17310 1 . GLN 33 33 17310 1 . THR 34 34 17310 1 . VAL 35 35 17310 1 . GLY 36 36 17310 1 . LYS 37 37 17310 1 . ILE 38 38 17310 1 . MET 39 39 17310 1 . VAL 40 40 17310 1 . VAL 41 41 17310 1 . GLY 42 42 17310 1 . ARG 43 43 17310 1 . ARG 44 44 17310 1 . THR 45 45 17310 1 . TYR 46 46 17310 1 . GLU 47 47 17310 1 . SER 48 48 17310 1 . PHE 49 49 17310 1 . PRO 50 50 17310 1 . LYS 51 51 17310 1 . ARG 52 52 17310 1 . PRO 53 53 17310 1 . LEU 54 54 17310 1 . PRO 55 55 17310 1 . GLU 56 56 17310 1 . ARG 57 57 17310 1 . THR 58 58 17310 1 . ASN 59 59 17310 1 . VAL 60 60 17310 1 . VAL 61 61 17310 1 . LEU 62 62 17310 1 . THR 63 63 17310 1 . HIS 64 64 17310 1 . GLN 65 65 17310 1 . GLU 66 66 17310 1 . ASP 67 67 17310 1 . TYR 68 68 17310 1 . GLN 69 69 17310 1 . ALA 70 70 17310 1 . GLN 71 71 17310 1 . GLY 72 72 17310 1 . ALA 73 73 17310 1 . VAL 74 74 17310 1 . VAL 75 75 17310 1 . VAL 76 76 17310 1 . HIS 77 77 17310 1 . ASP 78 78 17310 1 . VAL 79 79 17310 1 . ALA 80 80 17310 1 . ALA 81 81 17310 1 . VAL 82 82 17310 1 . PHE 83 83 17310 1 . ALA 84 84 17310 1 . TYR 85 85 17310 1 . ALA 86 86 17310 1 . LYS 87 87 17310 1 . GLN 88 88 17310 1 . HIS 89 89 17310 1 . PRO 90 90 17310 1 . ASP 91 91 17310 1 . GLN 92 92 17310 1 . GLU 93 93 17310 1 . LEU 94 94 17310 1 . VAL 95 95 17310 1 . ILE 96 96 17310 1 . ALA 97 97 17310 1 . GLY 98 98 17310 1 . GLY 99 99 17310 1 . ALA 100 100 17310 1 . GLN 101 101 17310 1 . ILE 102 102 17310 1 . PHE 103 103 17310 1 . THR 104 104 17310 1 . ALA 105 105 17310 1 . PHE 106 106 17310 1 . LYS 107 107 17310 1 . ASP 108 108 17310 1 . ASP 109 109 17310 1 . VAL 110 110 17310 1 . ASP 111 111 17310 1 . THR 112 112 17310 1 . LEU 113 113 17310 1 . LEU 114 114 17310 1 . VAL 115 115 17310 1 . THR 116 116 17310 1 . ARG 117 117 17310 1 . LEU 118 118 17310 1 . ALA 119 119 17310 1 . GLY 120 120 17310 1 . SER 121 121 17310 1 . PHE 122 122 17310 1 . GLU 123 123 17310 1 . GLY 124 124 17310 1 . ASP 125 125 17310 1 . THR 126 126 17310 1 . LYS 127 127 17310 1 . MET 128 128 17310 1 . ILE 129 129 17310 1 . PRO 130 130 17310 1 . LEU 131 131 17310 1 . ASN 132 132 17310 1 . TRP 133 133 17310 1 . ASP 134 134 17310 1 . ASP 135 135 17310 1 . PHE 136 136 17310 1 . THR 137 137 17310 1 . LYS 138 138 17310 1 . VAL 139 139 17310 1 . SER 140 140 17310 1 . SER 141 141 17310 1 . ARG 142 142 17310 1 . THR 143 143 17310 1 . VAL 144 144 17310 1 . GLU 145 145 17310 1 . ASP 146 146 17310 1 . THR 147 147 17310 1 . ASN 148 148 17310 1 . PRO 149 149 17310 1 . ALA 150 150 17310 1 . LEU 151 151 17310 1 . THR 152 152 17310 1 . HIS 153 153 17310 1 . THR 154 154 17310 1 . TYR 155 155 17310 1 . GLU 156 156 17310 1 . VAL 157 157 17310 1 . TRP 158 158 17310 1 . GLN 159 159 17310 1 . LYS 160 160 17310 1 . LYS 161 161 17310 1 . ALA 162 162 17310 1 stop_ save_ save_TRR _Entity.Sf_category entity _Entity.Sf_framecode TRR _Entity.Entry_ID 17310 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TRR _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID TRR _Entity.Nonpolymer_comp_label $chem_comp_TRR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . TRR . 17310 2 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 17310 _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 $DHFR . 1582 organism . 'Lactobacillus casei' 'Lactobacillus casei' . . Bacteria . Lactobacillus casei . . . . . . . . . . . . . . . . . . . . . 17310 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 17310 _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 $DHFR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli NF1 . . . . . . . . . . . . . . . PMT702 . . . . . . 17310 1 2 2 $TRR . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17310 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TRR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TRR _Chem_comp.Entry_ID 17310 _Chem_comp.ID TRR _Chem_comp.Provenance . _Chem_comp.Name 2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TRR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2002-05-27 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TRR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H19 N4 O3' _Chem_comp.Formula_weight 291.326 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1LUD _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Dec 6 13:20:35 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC SMILES CACTVS 3.341 17310 TRR COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC SMILES_CANONICAL CACTVS 3.341 17310 TRR COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N SMILES 'OpenEye OEToolkits' 1.5.0 17310 TRR COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17310 TRR IEDVJHCEMCRBQM-UHFFFAOYSA-O InChIKey InChI 1.03 17310 TRR InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1 InChI InChI 1.03 17310 TRR O(c1cc(cc(OC)c1OC)Cc2c(nc(N)[nH+]c2)N)C SMILES ACDLabs 10.04 17310 TRR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium 'SYSTEMATIC NAME' ACDLabs 10.04 17310 TRR 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17310 TRR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N 1 . . . . yes no . . . . 3.949 . -4.770 . 1.234 . 3.635 1.429 0.331 1 . 17310 TRR C2 . C2 . . C . . N 0 . . . . yes no . . . . 3.850 . -3.450 . 1.614 . 4.099 0.320 0.888 2 . 17310 TRR N2 . N2 . . N . . N 0 . . . . no no . . . . 4.830 . -2.887 . 2.401 . 5.132 0.406 1.805 3 . 17310 TRR N3 . N3 . . N . . N 0 . . . . yes no . . . . 2.769 . -2.695 . 1.205 . 3.600 -0.869 0.588 4 . 17310 TRR C4 . C4 . . C . . N 0 . . . . yes no . . . . 1.787 . -3.260 . 0.416 . 2.605 -0.985 -0.286 5 . 17310 TRR N4 . N4 . . N . . N 0 . . . . no no . . . . 0.711 . -2.504 . 0.010 . 2.084 -2.230 -0.598 6 . 17310 TRR C5 . C5 . . C . . N 0 . . . . yes no . . . . 1.886 . -4.590 . 0.033 . 2.099 0.166 -0.893 7 . 17310 TRR C6 . C6 . . C . . N 0 . . . . yes no . . . . 2.977 . -5.342 . 0.449 . 2.648 1.387 -0.551 8 . 17310 TRR C7 . C7 . . C . . N 0 . . . . no no . . . . 0.818 . -5.211 . -0.829 . 0.974 0.080 -1.892 9 . 17310 TRR C11 . C11 . . C . . N 0 . . . . yes no . . . . 0.749 . -6.707 . -0.701 . -0.345 0.059 -1.164 10 . 17310 TRR C12 . C12 . . C . . N 0 . . . . yes no . . . . 1.099 . -7.514 . -1.780 . -0.995 1.246 -0.882 11 . 17310 TRR C13 . C13 . . C . . N 0 . . . . yes no . . . . 1.036 . -8.909 . -1.661 . -2.209 1.231 -0.212 12 . 17310 TRR C14 . C14 . . C . . N 0 . . . . yes no . . . . 0.623 . -9.484 . -0.460 . -2.769 0.021 0.181 13 . 17310 TRR C15 . C15 . . C . . N 0 . . . . yes no . . . . 0.273 . -8.677 . 0.621 . -2.115 -1.170 -0.110 14 . 17310 TRR C16 . C16 . . C . . N 0 . . . . yes no . . . . 0.338 . -7.283 . 0.498 . -0.901 -1.146 -0.780 15 . 17310 TRR O13 . O13 . . O . . N 0 . . . . no no . . . . 1.381 . -9.731 . -2.732 . -2.848 2.399 0.066 16 . 17310 TRR O14 . O14 . . O . . N 0 . . . . no no . . . . 0.560 . -10.857 . -0.341 . -3.960 0.002 0.840 17 . 17310 TRR O15 . O15 . . O . . N 0 . . . . no no . . . . -0.133 . -9.269 . 1.816 . -2.661 -2.357 0.268 18 . 17310 TRR C17 . C17 . . C . . N 0 . . . . no no . . . . 1.795 . -9.144 . -3.940 . -2.030 3.450 -0.452 19 . 17310 TRR C18 . C18 . . C . . N 0 . . . . no no . . . . 1.739 . -11.543 . -0.024 . -3.661 0.067 2.236 20 . 17310 TRR C19 . C19 . . C . . N 0 . . . . no no . . . . -0.473 . -8.448 . 2.905 . -1.762 -3.381 -0.161 21 . 17310 TRR H1 . H1 . . H . . N 0 . . . . no no . . . . 4.720 . -5.307 . 1.527 . 4.024 2.284 0.574 22 . 17310 TRR H21 . H21 . . H . . N 0 . . . . no no . . . . 5.611 . -3.426 . 2.699 . 5.506 1.271 2.034 23 . 17310 TRR H22 . H22 . . H . . N 0 . . . . no no . . . . 4.767 . -1.939 . 2.679 . 5.481 -0.398 2.220 24 . 17310 TRR H41 . H41 . . H . . N 0 . . . . no no . . . . 0.004 . -2.900 . -0.555 . 2.446 -3.026 -0.177 25 . 17310 TRR H42 . H42 . . H . . N 0 . . . . no no . . . . 0.634 . -1.558 . 0.279 . 1.358 -2.306 -1.236 26 . 17310 TRR H6 . H6 . . H . . N 0 . . . . no no . . . . 3.064 . -6.396 . 0.151 . 2.277 2.297 -0.999 27 . 17310 TRR H71 . H71 . . H . . N 0 . . . . no no . . . . 1.012 . -4.949 . -1.872 . 1.080 -0.832 -2.480 28 . 17310 TRR H72 . H72 . . H . . N 0 . . . . no no . . . . -0.146 . -4.798 . -0.548 . 1.010 0.945 -2.555 29 . 17310 TRR H12 . H12 . . H . . N 0 . . . . no no . . . . 1.423 . -7.055 . -2.724 . -0.557 2.186 -1.184 30 . 17310 TRR H16 . H16 . . H . . N 0 . . . . no no . . . . 0.063 . -6.641 . 1.348 . -0.390 -2.071 -1.003 31 . 17310 TRR H171 . H171 . . H . . N 0 . . . . no no . . . . 2.298 . -9.867 . -4.582 . -1.053 3.421 0.028 32 . 17310 TRR H172 . H172 . . H . . N 0 . . . . no no . . . . 2.489 . -8.322 . -3.766 . -1.911 3.321 -1.528 33 . 17310 TRR H173 . H173 . . H . . N 0 . . . . no no . . . . 0.948 . -8.744 . -4.498 . -2.504 4.411 -0.253 34 . 17310 TRR H181 . H181 . . H . . N 0 . . . . no no . . . . 1.796 . -11.763 . 1.042 . -4.589 0.055 2.807 35 . 17310 TRR H182 . H182 . . H . . N 0 . . . . no no . . . . 2.622 . -10.960 . -0.285 . -3.050 -0.791 2.517 36 . 17310 TRR H183 . H183 . . H . . N 0 . . . . no no . . . . 1.803 . -12.491 . -0.557 . -3.116 0.987 2.448 37 . 17310 TRR H191 . H191 . . H . . N 0 . . . . no no . . . . 0.415 . -8.023 . 3.375 . -2.159 -4.356 0.121 38 . 17310 TRR H192 . H192 . . H . . N 0 . . . . no no . . . . -1.012 . -9.006 . 3.671 . -1.649 -3.334 -1.245 39 . 17310 TRR H193 . H193 . . H . . N 0 . . . . no no . . . . -1.108 . -7.618 . 2.597 . -0.791 -3.234 0.312 40 . 17310 TRR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB N1 C2 yes N 1 . 17310 TRR 2 . SING N1 C6 yes N 2 . 17310 TRR 3 . SING N1 H1 no N 3 . 17310 TRR 4 . SING C2 N2 no N 4 . 17310 TRR 5 . SING C2 N3 yes N 5 . 17310 TRR 6 . SING N2 H21 no N 6 . 17310 TRR 7 . SING N2 H22 no N 7 . 17310 TRR 8 . DOUB N3 C4 yes N 8 . 17310 TRR 9 . SING C4 N4 no N 9 . 17310 TRR 10 . SING C4 C5 yes N 10 . 17310 TRR 11 . SING N4 H41 no N 11 . 17310 TRR 12 . SING N4 H42 no N 12 . 17310 TRR 13 . DOUB C5 C6 yes N 13 . 17310 TRR 14 . SING C5 C7 no N 14 . 17310 TRR 15 . SING C6 H6 no N 15 . 17310 TRR 16 . SING C7 C11 no N 16 . 17310 TRR 17 . SING C7 H71 no N 17 . 17310 TRR 18 . SING C7 H72 no N 18 . 17310 TRR 19 . DOUB C11 C12 yes N 19 . 17310 TRR 20 . SING C11 C16 yes N 20 . 17310 TRR 21 . SING C12 C13 yes N 21 . 17310 TRR 22 . SING C12 H12 no N 22 . 17310 TRR 23 . DOUB C13 C14 yes N 23 . 17310 TRR 24 . SING C13 O13 no N 24 . 17310 TRR 25 . SING C14 C15 yes N 25 . 17310 TRR 26 . SING C14 O14 no N 26 . 17310 TRR 27 . DOUB C15 C16 yes N 27 . 17310 TRR 28 . SING C15 O15 no N 28 . 17310 TRR 29 . SING C16 H16 no N 29 . 17310 TRR 30 . SING O13 C17 no N 30 . 17310 TRR 31 . SING O14 C18 no N 31 . 17310 TRR 32 . SING O15 C19 no N 32 . 17310 TRR 33 . SING C17 H171 no N 33 . 17310 TRR 34 . SING C17 H172 no N 34 . 17310 TRR 35 . SING C17 H173 no N 35 . 17310 TRR 36 . SING C18 H181 no N 36 . 17310 TRR 37 . SING C18 H182 no N 37 . 17310 TRR 38 . SING C18 H183 no N 38 . 17310 TRR 39 . SING C19 H191 no N 39 . 17310 TRR 40 . SING C19 H192 no N 40 . 17310 TRR 41 . SING C19 H193 no N 41 . 17310 TRR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17310 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 DHFR '[U-98% 15N]' . . 1 $DHFR . . . 1 3 mM . . . . 17310 1 2 Trimethoprim 'natural abundance' . . 2 $TRR . . . 1 3 mM . . . . 17310 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17310 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17310 1 5 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 17310 1 6 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 17310 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17310 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 DHFR 'natural abundance' . . 1 $DHFR . . 2 . . mM . . . . 17310 2 2 Trimethoprim 'natural abundance' . . 2 $TRR . . 2 . . mM . . . . 17310 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17310 2 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 17310 2 5 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 17310 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17310 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 DHFR '[U-98% 13C; U-98% 15N]' . . 1 $DHFR . . 1 . . mM . . . . 17310 3 2 Trimethoprim 'natural abundance' . . 2 $TRR . . 1 . . mM . . . . 17310 3 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17310 3 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17310 3 5 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 17310 3 6 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 17310 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17310 _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 'ionic strength' 100 . mM 17310 1 pH 6.5 . pH 17310 1 pressure 1 . atm 17310 1 temperature 308 . K 17310 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 17310 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17310 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17310 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17310 _Software.ID 2 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17310 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17310 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17310 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17310 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17310 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17310 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17310 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17310 4 stop_ save_ save_AngleSearch _Software.Sf_category software _Software.Sf_framecode AngleSearch _Software.Entry_ID 17310 _Software.ID 5 _Software.Name AngleSearch _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Polshakov VI & Feeney J.' . . 17310 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17310 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17310 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17310 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17310 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17310 _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 spectrometer_1 Varian INOVA . 600 . . . 17310 1 2 spectrometer_2 Bruker Avance . 600 . . . 17310 1 3 spectrometer_3 Varian INOVA . 800 . . . 17310 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 17310 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17310 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17310 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17310 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17310 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17310 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17310 1 7 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17310 1 8 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17310 1 9 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17310 1 10 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17310 1 11 '2D 1H-15N IPAP' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17310 1 12 '2D 1H-15N IPAP' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17310 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17310 _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 C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251462373040 . . . . . . . . . 17310 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0000000 . . . . . . . . . 17310 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 17310 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_assigned_chem_shift_protein _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_protein _Assigned_chem_shift_list.Entry_ID 17310 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.02 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 '2D 1H-15N HSQC' . . . 17310 1 2 '2D 1H-1H TOCSY' . . . 17310 1 3 '2D DQF-COSY' . . . 17310 1 4 '2D 1H-1H NOESY' . . . 17310 1 5 '3D 1H-15N NOESY' . . . 17310 1 6 '3D 1H-15N TOCSY' . . . 17310 1 9 '3D HNCO' . . . 17310 1 10 '3D CBCA(CO)NH' . . . 17310 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $SPARKY . . 17310 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 THR H H 1 9.958 0.01 . 1 . . . . 1 T HN . 17310 1 2 . 1 1 1 1 THR HA H 1 4.137 0.01 . 1 . . . . 1 T HA . 17310 1 3 . 1 1 1 1 THR HB H 1 4.428 0.01 . 1 . . . . 1 T HB . 17310 1 4 . 1 1 1 1 THR HG21 H 1 1.231 0.01 . 1 . . . . 1 T HG2* . 17310 1 5 . 1 1 1 1 THR HG22 H 1 1.231 0.01 . 1 . . . . 1 T HG2* . 17310 1 6 . 1 1 1 1 THR HG23 H 1 1.231 0.01 . 1 . . . . 1 T HG2* . 17310 1 7 . 1 1 1 1 THR C C 13 170.281 0.02 . 1 . . . . 1 T C . 17310 1 8 . 1 1 1 1 THR CA C 13 62.593 0.02 . 1 . . . . 1 T CA . 17310 1 9 . 1 1 1 1 THR CB C 13 68.396 0.02 . 1 . . . . 1 T CB . 17310 1 10 . 1 1 1 1 THR N N 15 123.152 0.05 . 1 . . . . 1 T N . 17310 1 11 . 1 1 2 2 ALA H H 1 8.785 0.01 . 1 . . . . 2 A HN . 17310 1 12 . 1 1 2 2 ALA HA H 1 5.953 0.01 . 1 . . . . 2 A HA . 17310 1 13 . 1 1 2 2 ALA HB1 H 1 1.526 0.01 . 1 . . . . 2 A HB* . 17310 1 14 . 1 1 2 2 ALA HB2 H 1 1.526 0.01 . 1 . . . . 2 A HB* . 17310 1 15 . 1 1 2 2 ALA HB3 H 1 1.526 0.01 . 1 . . . . 2 A HB* . 17310 1 16 . 1 1 2 2 ALA C C 13 176.865 0.02 . 1 . . . . 2 A C . 17310 1 17 . 1 1 2 2 ALA CA C 13 49.857 0.02 . 1 . . . . 2 A CA . 17310 1 18 . 1 1 2 2 ALA CB C 13 21.891 0.02 . 1 . . . . 2 A CB . 17310 1 19 . 1 1 2 2 ALA N N 15 131.700 0.05 . 1 . . . . 2 A N . 17310 1 20 . 1 1 3 3 PHE H H 1 8.906 0.01 . 1 . . . . 3 F HN . 17310 1 21 . 1 1 3 3 PHE HA H 1 5.940 0.01 . 1 . . . . 3 F HA . 17310 1 22 . 1 1 3 3 PHE HB2 H 1 3.267 0.01 . 2 . . . . 3 F HB1 . 17310 1 23 . 1 1 3 3 PHE HB3 H 1 3.535 0.01 . 2 . . . . 3 F HB2 . 17310 1 24 . 1 1 3 3 PHE HD1 H 1 6.789 0.01 . 3 . . . . 3 F HD* . 17310 1 25 . 1 1 3 3 PHE HD2 H 1 6.789 0.01 . 3 . . . . 3 F HD* . 17310 1 26 . 1 1 3 3 PHE HE1 H 1 7.052 0.01 . 3 . . . . 3 F HE* . 17310 1 27 . 1 1 3 3 PHE HE2 H 1 7.052 0.01 . 3 . . . . 3 F HE* . 17310 1 28 . 1 1 3 3 PHE HZ H 1 7.491 0.01 . 1 . . . . 3 F HZ . 17310 1 29 . 1 1 3 3 PHE C C 13 174.122 0.02 . 1 . . . . 3 F C . 17310 1 30 . 1 1 3 3 PHE CA C 13 53.298 0.02 . 1 . . . . 3 F CA . 17310 1 31 . 1 1 3 3 PHE CB C 13 40.202 0.02 . 1 . . . . 3 F CB . 17310 1 32 . 1 1 3 3 PHE N N 15 120.636 0.05 . 1 . . . . 3 F N . 17310 1 33 . 1 1 4 4 LEU H H 1 8.858 0.01 . 1 . . . . 4 L HN . 17310 1 34 . 1 1 4 4 LEU HA H 1 6.219 0.01 . 1 . . . . 4 L HA . 17310 1 35 . 1 1 4 4 LEU HB2 H 1 1.417 0.01 . 2 . . . . 4 L HB1 . 17310 1 36 . 1 1 4 4 LEU HB3 H 1 2.067 0.01 . 2 . . . . 4 L HB2 . 17310 1 37 . 1 1 4 4 LEU HG H 1 2.363 0.01 . 1 . . . . 4 L HG . 17310 1 38 . 1 1 4 4 LEU HD11 H 1 1.191 0.01 . 1 . . . . 4 L HD1* . 17310 1 39 . 1 1 4 4 LEU HD12 H 1 1.191 0.01 . 1 . . . . 4 L HD1* . 17310 1 40 . 1 1 4 4 LEU HD13 H 1 1.191 0.01 . 1 . . . . 4 L HD1* . 17310 1 41 . 1 1 4 4 LEU HD21 H 1 0.667 0.01 . 1 . . . . 4 L HD2* . 17310 1 42 . 1 1 4 4 LEU HD22 H 1 0.667 0.01 . 1 . . . . 4 L HD2* . 17310 1 43 . 1 1 4 4 LEU HD23 H 1 0.667 0.01 . 1 . . . . 4 L HD2* . 17310 1 44 . 1 1 4 4 LEU C C 13 175.456 0.02 . 1 . . . . 4 L C . 17310 1 45 . 1 1 4 4 LEU CA C 13 53.410 0.02 . 1 . . . . 4 L CA . 17310 1 46 . 1 1 4 4 LEU CB C 13 47.005 0.02 . 1 . . . . 4 L CB . 17310 1 47 . 1 1 4 4 LEU N N 15 125.494 0.05 . 1 . . . . 4 L N . 17310 1 48 . 1 1 5 5 TRP H H 1 9.286 0.01 . 1 . . . . 5 W HN . 17310 1 49 . 1 1 5 5 TRP HA H 1 5.520 0.01 . 1 . . . . 5 W HA . 17310 1 50 . 1 1 5 5 TRP HB2 H 1 3.535 0.01 . 2 . . . . 5 W HB1 . 17310 1 51 . 1 1 5 5 TRP HB3 H 1 3.596 0.01 . 2 . . . . 5 W HB2 . 17310 1 52 . 1 1 5 5 TRP HD1 H 1 6.974 0.01 . 1 . . . . 5 W HD1 . 17310 1 53 . 1 1 5 5 TRP HE1 H 1 10.517 0.01 . 1 . . . . 5 W HE1 . 17310 1 54 . 1 1 5 5 TRP HE3 H 1 7.179 0.01 . 1 . . . . 5 W HE3 . 17310 1 55 . 1 1 5 5 TRP HZ2 H 1 7.380 0.01 . 1 . . . . 5 W HZ2 . 17310 1 56 . 1 1 5 5 TRP HZ3 H 1 6.721 0.01 . 1 . . . . 5 W HZ3 . 17310 1 57 . 1 1 5 5 TRP HH2 H 1 6.618 0.01 . 1 . . . . 5 W HH2 . 17310 1 58 . 1 1 5 5 TRP C C 13 172.548 0.02 . 1 . . . . 5 W C . 17310 1 59 . 1 1 5 5 TRP CA C 13 57.997 0.02 . 1 . . . . 5 W CA . 17310 1 60 . 1 1 5 5 TRP CB C 13 32.557 0.02 . 1 . . . . 5 W CB . 17310 1 61 . 1 1 5 5 TRP N N 15 127.383 0.05 . 1 . . . . 5 W N . 17310 1 62 . 1 1 6 6 ALA H H 1 8.639 0.01 . 1 . . . . 6 A HN . 17310 1 63 . 1 1 6 6 ALA HA H 1 5.394 0.01 . 1 . . . . 6 A HA . 17310 1 64 . 1 1 6 6 ALA HB1 H 1 1.423 0.01 . 1 . . . . 6 A HB* . 17310 1 65 . 1 1 6 6 ALA HB2 H 1 1.423 0.01 . 1 . . . . 6 A HB* . 17310 1 66 . 1 1 6 6 ALA HB3 H 1 1.423 0.01 . 1 . . . . 6 A HB* . 17310 1 67 . 1 1 6 6 ALA C C 13 175.531 0.02 . 1 . . . . 6 A C . 17310 1 68 . 1 1 6 6 ALA CA C 13 49.493 0.02 . 1 . . . . 6 A CA . 17310 1 69 . 1 1 6 6 ALA CB C 13 21.237 0.02 . 1 . . . . 6 A CB . 17310 1 70 . 1 1 6 6 ALA N N 15 121.985 0.05 . 1 . . . . 6 A N . 17310 1 71 . 1 1 7 7 GLN H H 1 9.059 0.01 . 1 . . . . 7 Q HN . 17310 1 72 . 1 1 7 7 GLN HA H 1 6.289 0.01 . 1 . . . . 7 Q HA . 17310 1 73 . 1 1 7 7 GLN HB2 H 1 1.947 0.01 . 2 . . . . 7 Q HB1 . 17310 1 74 . 1 1 7 7 GLN HB3 H 1 2.379 0.01 . 2 . . . . 7 Q HB2 . 17310 1 75 . 1 1 7 7 GLN HG2 H 1 2.120 0.01 . 2 . . . . 7 Q HG1 . 17310 1 76 . 1 1 7 7 GLN HG3 H 1 2.410 0.01 . 2 . . . . 7 Q HG2 . 17310 1 77 . 1 1 7 7 GLN HE21 H 1 6.922 0.01 . 2 . . . . 7 Q HE21 . 17310 1 78 . 1 1 7 7 GLN HE22 H 1 7.396 0.01 . 2 . . . . 7 Q HE22 . 17310 1 79 . 1 1 7 7 GLN C C 13 173.848 0.02 . 1 . . . . 7 Q C . 17310 1 80 . 1 1 7 7 GLN CA C 13 52.640 0.02 . 1 . . . . 7 Q CA . 17310 1 81 . 1 1 7 7 GLN CB C 13 35.530 0.02 . 1 . . . . 7 Q CB . 17310 1 82 . 1 1 7 7 GLN N N 15 114.699 0.05 . 1 . . . . 7 Q N . 17310 1 83 . 1 1 7 7 GLN NE2 N 15 111.461 0.05 . 1 . . . . 7 Q NE2 . 17310 1 84 . 1 1 8 8 ASP H H 1 8.413 0.01 . 1 . . . . 8 D HN . 17310 1 85 . 1 1 8 8 ASP HA H 1 4.702 0.01 . 1 . . . . 8 D HA . 17310 1 86 . 1 1 8 8 ASP HB2 H 1 2.886 0.01 . 2 . . . . 8 D HB1 . 17310 1 87 . 1 1 8 8 ASP HB3 H 1 4.203 0.01 . 2 . . . . 8 D HB2 . 17310 1 88 . 1 1 8 8 ASP C C 13 178.256 0.02 . 1 . . . . 8 D C . 17310 1 89 . 1 1 8 8 ASP CA C 13 52.164 0.02 . 1 . . . . 8 D CA . 17310 1 90 . 1 1 8 8 ASP CB C 13 41.012 0.02 . 1 . . . . 8 D CB . 17310 1 91 . 1 1 8 8 ASP N N 15 120.096 0.05 . 1 . . . . 8 D N . 17310 1 92 . 1 1 9 9 ARG H H 1 7.705 0.01 . 1 . . . . 9 R HN . 17310 1 93 . 1 1 9 9 ARG HA H 1 4.145 0.01 . 1 . . . . 9 R HA . 17310 1 94 . 1 1 9 9 ARG HB2 H 1 1.615 0.01 . 2 . . . . 9 R HB1 . 17310 1 95 . 1 1 9 9 ARG HB3 H 1 1.797 0.01 . 2 . . . . 9 R HB2 . 17310 1 96 . 1 1 9 9 ARG HG2 H 1 2.082 0.01 . 2 . . . . 9 R HG1 . 17310 1 97 . 1 1 9 9 ARG HG3 H 1 1.474 0.01 . 2 . . . . 9 R HG2 . 17310 1 98 . 1 1 9 9 ARG HE H 1 7.264 0.01 . 1 . . . . 9 R HE . 17310 1 99 . 1 1 9 9 ARG C C 13 176.900 0.02 . 1 . . . . 9 R C . 17310 1 100 . 1 1 9 9 ARG CA C 13 58.705 0.02 . 1 . . . . 9 R CA . 17310 1 101 . 1 1 9 9 ARG CB C 13 29.320 0.02 . 1 . . . . 9 R CB . 17310 1 102 . 1 1 9 9 ARG N N 15 115.509 0.05 . 1 . . . . 9 R N . 17310 1 103 . 1 1 10 10 ASP H H 1 8.416 0.01 . 1 . . . . 10 D HN . 17310 1 104 . 1 1 10 10 ASP HA H 1 5.025 0.01 . 1 . . . . 10 D HA . 17310 1 105 . 1 1 10 10 ASP HB2 H 1 2.728 0.01 . 2 . . . . 10 D HB1 . 17310 1 106 . 1 1 10 10 ASP HB3 H 1 3.006 0.01 . 2 . . . . 10 D HB2 . 17310 1 107 . 1 1 10 10 ASP C C 13 176.127 0.02 . 1 . . . . 10 D C . 17310 1 108 . 1 1 10 10 ASP CA C 13 53.775 0.02 . 1 . . . . 10 D CA . 17310 1 109 . 1 1 10 10 ASP CB C 13 42.305 0.02 . 1 . . . . 10 D CB . 17310 1 110 . 1 1 10 10 ASP N N 15 121.176 0.05 . 1 . . . . 10 D N . 17310 1 111 . 1 1 11 11 GLY H H 1 7.974 0.01 . 1 . . . . 11 G HN . 17310 1 112 . 1 1 11 11 GLY HA2 H 1 3.520 0.01 . . . . . . 11 G HA1 . 17310 1 113 . 1 1 11 11 GLY HA3 H 1 4.627 0.01 . 2 . . . . 11 G HA2 . 17310 1 114 . 1 1 11 11 GLY C C 13 173.539 0.02 . 1 . . . . 11 G C . 17310 1 115 . 1 1 11 11 GLY CA C 13 45.183 0.02 . 1 . . . . 11 G CA . 17310 1 116 . 1 1 11 11 GLY N N 15 107.413 0.05 . 1 . . . . 11 G N . 17310 1 117 . 1 1 12 12 LEU H H 1 9.100 0.01 . 1 . . . . 12 L HN . 17310 1 118 . 1 1 12 12 LEU HA H 1 4.364 0.01 . 1 . . . . 12 L HA . 17310 1 119 . 1 1 12 12 LEU HB2 H 1 1.731 0.01 . . . . . . 12 L HB1 . 17310 1 120 . 1 1 12 12 LEU HB3 H 1 1.931 0.01 . 2 . . . . 12 L HB2 . 17310 1 121 . 1 1 12 12 LEU HG H 1 1.693 0.01 . 1 . . . . 12 L HG . 17310 1 122 . 1 1 12 12 LEU HD11 H 1 0.939 0.01 . . . . . . 12 L HD1* . 17310 1 123 . 1 1 12 12 LEU HD12 H 1 0.939 0.01 . . . . . . 12 L HD1* . 17310 1 124 . 1 1 12 12 LEU HD13 H 1 0.939 0.01 . . . . . . 12 L HD1* . 17310 1 125 . 1 1 12 12 LEU HD21 H 1 0.816 0.01 . . . . . . 12 L HD2* . 17310 1 126 . 1 1 12 12 LEU HD22 H 1 0.816 0.01 . . . . . . 12 L HD2* . 17310 1 127 . 1 1 12 12 LEU HD23 H 1 0.816 0.01 . . . . . . 12 L HD2* . 17310 1 128 . 1 1 12 12 LEU C C 13 178.159 0.02 . 1 . . . . 12 L C . 17310 1 129 . 1 1 12 12 LEU CA C 13 56.855 0.02 . 1 . . . . 12 L CA . 17310 1 130 . 1 1 12 12 LEU CB C 13 43.946 0.02 . 1 . . . . 12 L CB . 17310 1 131 . 1 1 12 12 LEU N N 15 125.224 0.05 . 1 . . . . 12 L N . 17310 1 132 . 1 1 13 13 ILE H H 1 9.006 0.01 . 1 . . . . 13 I HN . 17310 1 133 . 1 1 13 13 ILE HA H 1 5.303 0.01 . 1 . . . . 13 I HA . 17310 1 134 . 1 1 13 13 ILE HG12 H 1 1.146 0.01 . 2 . . . . 13 I HG11 . 17310 1 135 . 1 1 13 13 ILE HG13 H 1 0.711 0.01 . 2 . . . . 13 I HG12 . 17310 1 136 . 1 1 13 13 ILE HG21 H 1 1.275 0.01 . 1 . . . . 13 I HG2* . 17310 1 137 . 1 1 13 13 ILE HG22 H 1 1.275 0.01 . 1 . . . . 13 I HG2* . 17310 1 138 . 1 1 13 13 ILE HG23 H 1 1.275 0.01 . 1 . . . . 13 I HG2* . 17310 1 139 . 1 1 13 13 ILE HD11 H 1 0.904 0.01 . 1 . . . . 13 I HD1* . 17310 1 140 . 1 1 13 13 ILE HD12 H 1 0.904 0.01 . 1 . . . . 13 I HD1* . 17310 1 141 . 1 1 13 13 ILE HD13 H 1 0.904 0.01 . 1 . . . . 13 I HD1* . 17310 1 142 . 1 1 13 13 ILE C C 13 176.743 0.02 . 1 . . . . 13 I C . 17310 1 143 . 1 1 13 13 ILE CA C 13 60.889 0.02 . 1 . . . . 13 I CA . 17310 1 144 . 1 1 13 13 ILE CB C 13 41.778 0.02 . 1 . . . . 13 I CB . 17310 1 145 . 1 1 13 13 ILE N N 15 112.271 0.05 . 1 . . . . 13 I N . 17310 1 146 . 1 1 14 14 GLY H H 1 7.509 0.01 . 1 . . . . 14 G HN . 17310 1 147 . 1 1 14 14 GLY HA2 H 1 4.363 0.01 . 2 . . . . 14 G HA2 . 17310 1 148 . 1 1 14 14 GLY C C 13 171.064 0.02 . 1 . . . . 14 G C . 17310 1 149 . 1 1 14 14 GLY CA C 13 45.126 0.02 . 1 . . . . 14 G CA . 17310 1 150 . 1 1 14 14 GLY N N 15 106.334 0.05 . 1 . . . . 14 G N . 17310 1 151 . 1 1 15 15 LYS H H 1 8.655 0.01 . 1 . . . . 15 K HN . 17310 1 152 . 1 1 15 15 LYS HA H 1 4.345 0.01 . 1 . . . . 15 K HA . 17310 1 153 . 1 1 15 15 LYS HB2 H 1 1.737 0.01 . 2 . . . . 15 K HB1 . 17310 1 154 . 1 1 15 15 LYS HB3 H 1 1.420 0.01 . 2 . . . . 15 K HB2 . 17310 1 155 . 1 1 15 15 LYS HG2 H 1 1.168 0.01 . 2 . . . . 15 K HG1 . 17310 1 156 . 1 1 15 15 LYS HG3 H 1 1.289 0.01 . 2 . . . . 15 K HG2 . 17310 1 157 . 1 1 15 15 LYS C C 13 174.557 0.02 . 1 . . . . 15 K C . 17310 1 158 . 1 1 15 15 LYS CA C 13 55.619 0.02 . 1 . . . . 15 K CA . 17310 1 159 . 1 1 15 15 LYS CB C 13 34.576 0.02 . 1 . . . . 15 K CB . 17310 1 160 . 1 1 15 15 LYS N N 15 122.255 0.05 . 1 . . . . 15 K N . 17310 1 161 . 1 1 16 16 ASP H H 1 10.375 0.01 . 1 . . . . 16 D HN . 17310 1 162 . 1 1 16 16 ASP HA H 1 4.275 0.01 . 1 . . . . 16 D HA . 17310 1 163 . 1 1 16 16 ASP HB2 H 1 2.463 0.01 . 2 . . . . 16 D HB1 . 17310 1 164 . 1 1 16 16 ASP HB3 H 1 2.975 0.01 . 2 . . . . 16 D HB2 . 17310 1 165 . 1 1 16 16 ASP C C 13 175.375 0.02 . 1 . . . . 16 D C . 17310 1 166 . 1 1 16 16 ASP CA C 13 55.071 0.02 . 1 . . . . 16 D CA . 17310 1 167 . 1 1 16 16 ASP CB C 13 39.772 0.02 . 1 . . . . 16 D CB . 17310 1 168 . 1 1 16 16 ASP N N 15 130.621 0.05 . 1 . . . . 16 D N . 17310 1 169 . 1 1 17 17 GLY H H 1 9.095 0.01 . 1 . . . . 17 G HN . 17310 1 170 . 1 1 17 17 GLY HA2 H 1 3.366 0.01 . 2 . . . . 17 G HA1 . 17310 1 171 . 1 1 17 17 GLY HA3 H 1 3.948 0.01 . 2 . . . . 17 G HA2 . 17310 1 172 . 1 1 17 17 GLY C C 13 173.658 0.02 . 1 . . . . 17 G C . 17310 1 173 . 1 1 17 17 GLY CA C 13 44.862 0.02 . 1 . . . . 17 G CA . 17310 1 174 . 1 1 17 17 GLY N N 15 104.985 0.05 . 1 . . . . 17 G N . 17310 1 175 . 1 1 18 18 HIS H H 1 7.834 0.01 . 1 . . . . 18 H HN . 17310 1 176 . 1 1 18 18 HIS HA H 1 4.977 0.01 . 1 . . . . 18 H HA . 17310 1 177 . 1 1 18 18 HIS HB2 H 1 3.289 0.01 . 2 . . . . 18 H HB1 . 17310 1 178 . 1 1 18 18 HIS HB3 H 1 3.276 0.01 . 2 . . . . 18 H HB2 . 17310 1 179 . 1 1 18 18 HIS HE1 H 1 8.502 0.01 . 1 . . . . 18 H HE1 . 17310 1 180 . 1 1 18 18 HIS C C 13 174.729 0.02 . 1 . . . . 18 H C . 17310 1 181 . 1 1 18 18 HIS CA C 13 53.235 0.02 . 1 . . . . 18 H CA . 17310 1 182 . 1 1 18 18 HIS CB C 13 30.225 0.02 . 1 . . . . 18 H CB . 17310 1 183 . 1 1 18 18 HIS N N 15 117.668 0.05 . 1 . . . . 18 H N . 17310 1 184 . 1 1 19 19 LEU H H 1 8.925 0.01 . 1 . . . . 19 L HN . 17310 1 185 . 1 1 19 19 LEU HB2 H 1 0.188 0.01 . 2 . . . . 19 L HB1 . 17310 1 186 . 1 1 19 19 LEU HB3 H 1 1.639 0.01 . 2 . . . . 19 L HB2 . 17310 1 187 . 1 1 19 19 LEU HG H 1 1.328 0.01 . 1 . . . . 19 L HG . 17310 1 188 . 1 1 19 19 LEU HD11 H 1 0.682 0.01 . 1 . . . . 19 L HD1* . 17310 1 189 . 1 1 19 19 LEU HD12 H 1 0.682 0.01 . 1 . . . . 19 L HD1* . 17310 1 190 . 1 1 19 19 LEU HD13 H 1 0.682 0.01 . 1 . . . . 19 L HD1* . 17310 1 191 . 1 1 19 19 LEU HD21 H 1 0.396 0.01 . 1 . . . . 19 L HD2* . 17310 1 192 . 1 1 19 19 LEU HD22 H 1 0.396 0.01 . 1 . . . . 19 L HD2* . 17310 1 193 . 1 1 19 19 LEU HD23 H 1 0.396 0.01 . 1 . . . . 19 L HD2* . 17310 1 194 . 1 1 19 19 LEU N N 15 121.985 0.05 . 1 . . . . 19 L N . 17310 1 195 . 1 1 20 20 PRO HA H 1 4.243 0.01 . 1 . . . . 20 P HA . 17310 1 196 . 1 1 20 20 PRO HB2 H 1 2.422 0.01 . 2 . . . . 20 P HB2 . 17310 1 197 . 1 1 20 20 PRO HG2 H 1 1.308 0.01 . 2 . . . . 20 P HG1 . 17310 1 198 . 1 1 20 20 PRO HG3 H 1 1.538 0.01 . 2 . . . . 20 P HG2 . 17310 1 199 . 1 1 20 20 PRO HD2 H 1 -0.217 0.01 . 2 . . . . 20 P HD2 . 17310 1 200 . 1 1 20 20 PRO HD3 H 1 3.170 0.01 . 2 . . . . 20 P HD3 . 17310 1 201 . 1 1 20 20 PRO C C 13 172.951 0.02 . 1 . . . . 20 P C . 17310 1 202 . 1 1 21 21 TRP H H 1 5.676 0.01 . 1 . . . . 21 W HN . 17310 1 203 . 1 1 21 21 TRP HA H 1 4.615 0.01 . 1 . . . . 21 W HA . 17310 1 204 . 1 1 21 21 TRP HB2 H 1 2.123 0.01 . 2 . . . . 21 W HB1 . 17310 1 205 . 1 1 21 21 TRP HB3 H 1 2.367 0.01 . 2 . . . . 21 W HB2 . 17310 1 206 . 1 1 21 21 TRP HD1 H 1 6.443 0.01 . 1 . . . . 21 W HD1 . 17310 1 207 . 1 1 21 21 TRP HE3 H 1 6.152 0.01 . 1 . . . . 21 W HE3 . 17310 1 208 . 1 1 21 21 TRP HZ2 H 1 7.019 0.01 . 1 . . . . 21 W HZ2 . 17310 1 209 . 1 1 21 21 TRP HZ3 H 1 6.616 0.01 . 1 . . . . 21 W HZ3 . 17310 1 210 . 1 1 21 21 TRP HH2 H 1 7.435 0.01 . 1 . . . . 21 W HH2 . 17310 1 211 . 1 1 21 21 TRP C C 13 176.186 0.02 . 1 . . . . 21 W C . 17310 1 212 . 1 1 21 21 TRP CA C 13 61.709 0.02 . 1 . . . . 21 W CA . 17310 1 213 . 1 1 21 21 TRP CB C 13 31.907 0.02 . 1 . . . . 21 W CB . 17310 1 214 . 1 1 21 21 TRP N N 15 111.461 0.05 . 1 . . . . 21 W N . 17310 1 215 . 1 1 22 22 HIS H H 1 8.681 0.01 . 1 . . . . 22 H HN . 17310 1 216 . 1 1 22 22 HIS HA H 1 5.032 0.01 . 1 . . . . 22 H HA . 17310 1 217 . 1 1 22 22 HIS HB2 H 1 3.201 0.01 . 2 . . . . 22 H HB1 . 17310 1 218 . 1 1 22 22 HIS HB3 H 1 2.827 0.01 . 2 . . . . 22 H HB2 . 17310 1 219 . 1 1 22 22 HIS C C 13 172.939 0.02 . 1 . . . . 22 H C . 17310 1 220 . 1 1 22 22 HIS CA C 13 54.668 0.02 . 1 . . . . 22 H CA . 17310 1 221 . 1 1 22 22 HIS CB C 13 31.116 0.02 . 1 . . . . 22 H CB . 17310 1 222 . 1 1 22 22 HIS N N 15 120.096 0.05 . 1 . . . . 22 H N . 17310 1 223 . 1 1 23 23 LEU H H 1 8.721 0.01 . 1 . . . . 23 L HN . 17310 1 224 . 1 1 23 23 LEU HA H 1 4.814 0.01 . 1 . . . . 23 L HA . 17310 1 225 . 1 1 23 23 LEU HB2 H 1 1.035 0.01 . 2 . . . . 23 L HB1 . 17310 1 226 . 1 1 23 23 LEU HB3 H 1 2.038 0.01 . 2 . . . . 23 L HB2 . 17310 1 227 . 1 1 23 23 LEU HG H 1 1.047 0.01 . 1 . . . . 23 L HG . 17310 1 228 . 1 1 23 23 LEU HD11 H 1 0.680 0.01 . 2 . . . . 23 L HD1* . 17310 1 229 . 1 1 23 23 LEU HD12 H 1 0.680 0.01 . 2 . . . . 23 L HD1* . 17310 1 230 . 1 1 23 23 LEU HD13 H 1 0.680 0.01 . 2 . . . . 23 L HD1* . 17310 1 231 . 1 1 23 23 LEU HD21 H 1 0.031 0.01 . 2 . . . . 23 L HD2* . 17310 1 232 . 1 1 23 23 LEU HD22 H 1 0.031 0.01 . 2 . . . . 23 L HD2* . 17310 1 233 . 1 1 23 23 LEU HD23 H 1 0.031 0.01 . 2 . . . . 23 L HD2* . 17310 1 234 . 1 1 23 23 LEU N N 15 126.236 0.05 . 1 . . . . 23 L N . 17310 1 235 . 1 1 24 24 PRO HA H 1 3.359 0.01 . 1 . . . . 24 P HA . 17310 1 236 . 1 1 24 24 PRO HB2 H 1 2.018 0.01 . 2 . . . . 24 P HB2 . 17310 1 237 . 1 1 24 24 PRO HG2 H 1 2.353 0.01 . 2 . . . . 24 P HG1 . 17310 1 238 . 1 1 24 24 PRO C C 13 178.425 0.02 . 1 . . . . 24 P C . 17310 1 239 . 1 1 24 24 PRO CA C 13 65.510 0.02 . 1 . . . . 24 P CA . 17310 1 240 . 1 1 24 24 PRO CB C 13 31.576 0.02 . 1 . . . . 24 P CB . 17310 1 241 . 1 1 25 25 ASP H H 1 8.781 0.01 . 1 . . . . 25 D HN . 17310 1 242 . 1 1 25 25 ASP HA H 1 4.485 0.01 . 1 . . . . 25 D HA . 17310 1 243 . 1 1 25 25 ASP HB2 H 1 2.306 0.01 . 2 . . . . 25 D HB1 . 17310 1 244 . 1 1 25 25 ASP HB3 H 1 3.058 0.01 . 2 . . . . 25 D HB2 . 17310 1 245 . 1 1 25 25 ASP C C 13 178.335 0.02 . 1 . . . . 25 D C . 17310 1 246 . 1 1 25 25 ASP CA C 13 58.309 0.02 . 1 . . . . 25 D CA . 17310 1 247 . 1 1 25 25 ASP CB C 13 42.890 0.02 . 1 . . . . 25 D CB . 17310 1 248 . 1 1 25 25 ASP N N 15 114.429 0.05 . 1 . . . . 25 D N . 17310 1 249 . 1 1 26 26 ASP H H 1 6.996 0.01 . 1 . . . . 26 D HN . 17310 1 250 . 1 1 26 26 ASP HA H 1 5.297 0.01 . 1 . . . . 26 D HA . 17310 1 251 . 1 1 26 26 ASP HB2 H 1 2.287 0.01 . 2 . . . . 26 D HB1 . 17310 1 252 . 1 1 26 26 ASP HB3 H 1 2.669 0.01 . 2 . . . . 26 D HB2 . 17310 1 253 . 1 1 26 26 ASP C C 13 177.587 0.02 . 1 . . . . 26 D C . 17310 1 254 . 1 1 26 26 ASP CA C 13 56.634 0.02 . 1 . . . . 26 D CA . 17310 1 255 . 1 1 26 26 ASP CB C 13 43.484 0.02 . 1 . . . . 26 D CB . 17310 1 256 . 1 1 26 26 ASP N N 15 117.128 0.05 . 1 . . . . 26 D N . 17310 1 257 . 1 1 27 27 LEU H H 1 7.495 0.01 . 1 . . . . 27 L HN . 17310 1 258 . 1 1 27 27 LEU HA H 1 4.214 0.01 . 1 . . . . 27 L HA . 17310 1 259 . 1 1 27 27 LEU HB2 H 1 2.073 0.01 . 2 . . . . 27 L HB2 . 17310 1 260 . 1 1 27 27 LEU HG H 1 1.748 0.01 . 1 . . . . 27 L HG . 17310 1 261 . 1 1 27 27 LEU HD11 H 1 0.960 0.01 . 1 . . . . 27 L HD1* . 17310 1 262 . 1 1 27 27 LEU HD12 H 1 0.960 0.01 . 1 . . . . 27 L HD1* . 17310 1 263 . 1 1 27 27 LEU HD13 H 1 0.960 0.01 . 1 . . . . 27 L HD1* . 17310 1 264 . 1 1 27 27 LEU HD21 H 1 0.618 0.01 . 1 . . . . 27 L HD2* . 17310 1 265 . 1 1 27 27 LEU HD22 H 1 0.618 0.01 . 1 . . . . 27 L HD2* . 17310 1 266 . 1 1 27 27 LEU HD23 H 1 0.618 0.01 . 1 . . . . 27 L HD2* . 17310 1 267 . 1 1 27 27 LEU C C 13 181.004 0.02 . 1 . . . . 27 L C . 17310 1 268 . 1 1 27 27 LEU CA C 13 57.828 0.02 . 1 . . . . 27 L CA . 17310 1 269 . 1 1 27 27 LEU CB C 13 38.984 0.02 . 1 . . . . 27 L CB . 17310 1 270 . 1 1 27 27 LEU N N 15 119.557 0.05 . 1 . . . . 27 L N . 17310 1 271 . 1 1 28 28 HIS H H 1 8.238 0.01 . 1 . . . . 28 H HN . 17310 1 272 . 1 1 28 28 HIS HA H 1 4.543 0.01 . 1 . . . . 28 H HA . 17310 1 273 . 1 1 28 28 HIS HB2 H 1 3.365 0.01 . 2 . . . . 28 H HB1 . 17310 1 274 . 1 1 28 28 HIS HB3 H 1 3.337 0.01 . 2 . . . . 28 H HB2 . 17310 1 275 . 1 1 28 28 HIS C C 13 178.007 0.02 . 1 . . . . 28 H C . 17310 1 276 . 1 1 28 28 HIS CA C 13 59.023 0.02 . 1 . . . . 28 H CA . 17310 1 277 . 1 1 28 28 HIS CB C 13 29.132 0.02 . 1 . . . . 28 H CB . 17310 1 278 . 1 1 28 28 HIS N N 15 121.176 0.05 . 1 . . . . 28 H N . 17310 1 279 . 1 1 29 29 TYR H H 1 8.208 0.01 . 1 . . . . 29 Y HN . 17310 1 280 . 1 1 29 29 TYR HA H 1 4.192 0.01 . 1 . . . . 29 Y HA . 17310 1 281 . 1 1 29 29 TYR HB2 H 1 3.124 0.01 . 2 . . . . 29 Y HB1 . 17310 1 282 . 1 1 29 29 TYR HB3 H 1 3.396 0.01 . 2 . . . . 29 Y HB2 . 17310 1 283 . 1 1 29 29 TYR HD1 H 1 6.802 0.01 . 3 . . . . 29 Y HD* . 17310 1 284 . 1 1 29 29 TYR HD2 H 1 6.802 0.01 . 3 . . . . 29 Y HD* . 17310 1 285 . 1 1 29 29 TYR HE1 H 1 6.665 0.01 . 3 . . . . 29 Y HE* . 17310 1 286 . 1 1 29 29 TYR HE2 H 1 6.665 0.01 . 3 . . . . 29 Y HE* . 17310 1 287 . 1 1 29 29 TYR C C 13 176.711 0.02 . 1 . . . . 29 Y C . 17310 1 288 . 1 1 29 29 TYR CA C 13 61.369 0.02 . 1 . . . . 29 Y CA . 17310 1 289 . 1 1 29 29 TYR CB C 13 38.205 0.02 . 1 . . . . 29 Y CB . 17310 1 290 . 1 1 29 29 TYR N N 15 124.954 0.05 . 1 . . . . 29 Y N . 17310 1 291 . 1 1 30 30 PHE H H 1 9.398 0.01 . 1 . . . . 30 F HN . 17310 1 292 . 1 1 30 30 PHE HA H 1 3.685 0.01 . 1 . . . . 30 F HA . 17310 1 293 . 1 1 30 30 PHE HB2 H 1 3.007 0.01 . 2 . . . . 30 F HB1 . 17310 1 294 . 1 1 30 30 PHE HB3 H 1 3.442 0.01 . 2 . . . . 30 F HB2 . 17310 1 295 . 1 1 30 30 PHE HD1 H 1 6.813 0.01 . 3 . . . . 30 F HD* . 17310 1 296 . 1 1 30 30 PHE HD2 H 1 6.813 0.01 . 3 . . . . 30 F HD* . 17310 1 297 . 1 1 30 30 PHE HE1 H 1 7.087 0.01 . 3 . . . . 30 F HE* . 17310 1 298 . 1 1 30 30 PHE HE2 H 1 7.087 0.01 . 3 . . . . 30 F HE* . 17310 1 299 . 1 1 30 30 PHE HZ H 1 7.332 0.01 . 1 . . . . 30 F HZ . 17310 1 300 . 1 1 30 30 PHE C C 13 178.100 0.02 . 1 . . . . 30 F C . 17310 1 301 . 1 1 30 30 PHE CA C 13 61.574 0.02 . 1 . . . . 30 F CA . 17310 1 302 . 1 1 30 30 PHE CB C 13 38.830 0.02 . 1 . . . . 30 F CB . 17310 1 303 . 1 1 30 30 PHE N N 15 120.096 0.05 . 1 . . . . 30 F N . 17310 1 304 . 1 1 31 31 ARG H H 1 7.866 0.01 . 1 . . . . 31 R HN . 17310 1 305 . 1 1 31 31 ARG HA H 1 3.468 0.01 . 1 . . . . 31 R HA . 17310 1 306 . 1 1 31 31 ARG HB2 H 1 2.194 0.01 . 2 . . . . 31 R HB2 . 17310 1 307 . 1 1 31 31 ARG C C 13 177.574 0.02 . 1 . . . . 31 R C . 17310 1 308 . 1 1 31 31 ARG CA C 13 59.849 0.02 . 1 . . . . 31 R CA . 17310 1 309 . 1 1 31 31 ARG CB C 13 29.088 0.02 . 1 . . . . 31 R CB . 17310 1 310 . 1 1 31 31 ARG N N 15 120.636 0.05 . 1 . . . . 31 R N . 17310 1 311 . 1 1 32 32 ALA H H 1 7.872 0.01 . 1 . . . . 32 A HN . 17310 1 312 . 1 1 32 32 ALA HA H 1 3.972 0.01 . 1 . . . . 32 A HA . 17310 1 313 . 1 1 32 32 ALA HB1 H 1 1.363 0.01 . 1 . . . . 32 A HB* . 17310 1 314 . 1 1 32 32 ALA HB2 H 1 1.363 0.01 . 1 . . . . 32 A HB* . 17310 1 315 . 1 1 32 32 ALA HB3 H 1 1.363 0.01 . 1 . . . . 32 A HB* . 17310 1 316 . 1 1 32 32 ALA C C 13 180.408 0.02 . 1 . . . . 32 A C . 17310 1 317 . 1 1 32 32 ALA CA C 13 54.817 0.02 . 1 . . . . 32 A CA . 17310 1 318 . 1 1 32 32 ALA CB C 13 17.437 0.02 . 1 . . . . 32 A CB . 17310 1 319 . 1 1 32 32 ALA N N 15 121.716 0.05 . 1 . . . . 32 A N . 17310 1 320 . 1 1 33 33 GLN H H 1 7.954 0.01 . 1 . . . . 33 Q HN . 17310 1 321 . 1 1 33 33 GLN HA H 1 4.060 0.01 . 1 . . . . 33 Q HA . 17310 1 322 . 1 1 33 33 GLN HB2 H 1 1.366 0.01 . 2 . . . . 33 Q HB1 . 17310 1 323 . 1 1 33 33 GLN HB3 H 1 1.349 0.01 . 2 . . . . 33 Q HB2 . 17310 1 324 . 1 1 33 33 GLN HG2 H 1 1.528 0.01 . 2 . . . . 33 Q HG1 . 17310 1 325 . 1 1 33 33 GLN HE21 H 1 5.969 0.01 . 2 . . . . 33 Q HE21 . 17310 1 326 . 1 1 33 33 GLN HE22 H 1 6.593 0.01 . 2 . . . . 33 Q HE22 . 17310 1 327 . 1 1 33 33 GLN C C 13 175.953 0.02 . 1 . . . . 33 Q C . 17310 1 328 . 1 1 33 33 GLN CA C 13 55.069 0.02 . 1 . . . . 33 Q CA . 17310 1 329 . 1 1 33 33 GLN CB C 13 28.754 0.02 . 1 . . . . 33 Q CB . 17310 1 330 . 1 1 33 33 GLN N N 15 112.271 0.05 . 1 . . . . 33 Q N . 17310 1 331 . 1 1 33 33 GLN NE2 N 15 111.461 0.05 . 1 . . . . 33 Q NE2 . 17310 1 332 . 1 1 34 34 THR H H 1 7.172 0.01 . 1 . . . . 34 T HN . 17310 1 333 . 1 1 34 34 THR HA H 1 4.169 0.01 . 1 . . . . 34 T HA . 17310 1 334 . 1 1 34 34 THR HB H 1 3.651 0.01 . 1 . . . . 34 T HB . 17310 1 335 . 1 1 34 34 THR HG21 H 1 0.362 0.01 . 1 . . . . 34 T HG2* . 17310 1 336 . 1 1 34 34 THR HG22 H 1 0.362 0.01 . 1 . . . . 34 T HG2* . 17310 1 337 . 1 1 34 34 THR HG23 H 1 0.362 0.01 . 1 . . . . 34 T HG2* . 17310 1 338 . 1 1 34 34 THR C C 13 174.627 0.02 . 1 . . . . 34 T C . 17310 1 339 . 1 1 34 34 THR CA C 13 61.725 0.02 . 1 . . . . 34 T CA . 17310 1 340 . 1 1 34 34 THR CB C 13 70.958 0.02 . 1 . . . . 34 T CB . 17310 1 341 . 1 1 34 34 THR N N 15 104.445 0.05 . 1 . . . . 34 T N . 17310 1 342 . 1 1 35 35 VAL H H 1 7.605 0.01 . 1 . . . . 35 V HN . 17310 1 343 . 1 1 35 35 VAL HA H 1 3.700 0.01 . 1 . . . . 35 V HA . 17310 1 344 . 1 1 35 35 VAL HG11 H 1 1.007 0.01 . 1 . . . . 35 V HG1* . 17310 1 345 . 1 1 35 35 VAL HG12 H 1 1.007 0.01 . 1 . . . . 35 V HG1* . 17310 1 346 . 1 1 35 35 VAL HG13 H 1 1.007 0.01 . 1 . . . . 35 V HG1* . 17310 1 347 . 1 1 35 35 VAL HG21 H 1 0.989 0.01 . 1 . . . . 35 V HG2* . 17310 1 348 . 1 1 35 35 VAL HG22 H 1 0.989 0.01 . 1 . . . . 35 V HG2* . 17310 1 349 . 1 1 35 35 VAL HG23 H 1 0.989 0.01 . 1 . . . . 35 V HG2* . 17310 1 350 . 1 1 35 35 VAL C C 13 177.225 0.02 . 1 . . . . 35 V C . 17310 1 351 . 1 1 35 35 VAL CA C 13 64.826 0.02 . 1 . . . . 35 V CA . 17310 1 352 . 1 1 35 35 VAL CB C 13 31.318 0.02 . 1 . . . . 35 V CB . 17310 1 353 . 1 1 35 35 VAL N N 15 121.446 0.05 . 1 . . . . 35 V N . 17310 1 354 . 1 1 36 36 GLY H H 1 9.244 0.01 . 1 . . . . 36 G HN . 17310 1 355 . 1 1 36 36 GLY HA2 H 1 3.916 0.01 . 2 . . . . 36 G HA1 . 17310 1 356 . 1 1 36 36 GLY HA3 H 1 4.193 0.01 . 2 . . . . 36 G HA2 . 17310 1 357 . 1 1 36 36 GLY C C 13 174.476 0.02 . 1 . . . . 36 G C . 17310 1 358 . 1 1 36 36 GLY CA C 13 45.441 0.02 . 1 . . . . 36 G CA . 17310 1 359 . 1 1 36 36 GLY N N 15 112.271 0.05 . 1 . . . . 36 G N . 17310 1 360 . 1 1 37 37 LYS H H 1 7.753 0.01 . 1 . . . . 37 K HN . 17310 1 361 . 1 1 37 37 LYS HA H 1 4.744 0.01 . 1 . . . . 37 K HA . 17310 1 362 . 1 1 37 37 LYS HB2 H 1 2.040 0.01 . 2 . . . . 37 K HB1 . 17310 1 363 . 1 1 37 37 LYS HB3 H 1 1.727 0.01 . 2 . . . . 37 K HB2 . 17310 1 364 . 1 1 37 37 LYS HG2 H 1 1.296 0.01 . 2 . . . . 37 K HG1 . 17310 1 365 . 1 1 37 37 LYS C C 13 174.800 0.02 . 1 . . . . 37 K C . 17310 1 366 . 1 1 37 37 LYS CA C 13 54.849 0.02 . 1 . . . . 37 K CA . 17310 1 367 . 1 1 37 37 LYS CB C 13 28.814 0.02 . 1 . . . . 37 K CB . 17310 1 368 . 1 1 37 37 LYS N N 15 119.826 0.05 . 1 . . . . 37 K N . 17310 1 369 . 1 1 38 38 ILE H H 1 8.435 0.01 . 1 . . . . 38 I HN . 17310 1 370 . 1 1 38 38 ILE HB H 1 1.832 0.01 . 1 . . . . 38 I HB . 17310 1 371 . 1 1 38 38 ILE HG12 H 1 0.757 0.01 . 2 . . . . 38 I HG11 . 17310 1 372 . 1 1 38 38 ILE HG21 H 1 0.687 0.01 . 1 . . . . 38 I HG2* . 17310 1 373 . 1 1 38 38 ILE HG22 H 1 0.687 0.01 . 1 . . . . 38 I HG2* . 17310 1 374 . 1 1 38 38 ILE HG23 H 1 0.687 0.01 . 1 . . . . 38 I HG2* . 17310 1 375 . 1 1 38 38 ILE HD11 H 1 1.029 0.01 . 1 . . . . 38 I HD1* . 17310 1 376 . 1 1 38 38 ILE HD12 H 1 1.029 0.01 . 1 . . . . 38 I HD1* . 17310 1 377 . 1 1 38 38 ILE HD13 H 1 1.029 0.01 . 1 . . . . 38 I HD1* . 17310 1 378 . 1 1 38 38 ILE C C 13 172.677 0.02 . 1 . . . . 38 I C . 17310 1 379 . 1 1 38 38 ILE CA C 13 61.872 0.02 . 1 . . . . 38 I CA . 17310 1 380 . 1 1 38 38 ILE CB C 13 37.487 0.02 . 1 . . . . 38 I CB . 17310 1 381 . 1 1 38 38 ILE N N 15 119.200 0.05 . 1 . . . . 38 I N . 17310 1 382 . 1 1 39 39 MET H H 1 8.782 0.01 . 1 . . . . 39 M HN . 17310 1 383 . 1 1 39 39 MET HA H 1 5.165 0.01 . 1 . . . . 39 M HA . 17310 1 384 . 1 1 39 39 MET HB2 H 1 2.171 0.01 . 2 . . . . 39 M HB1 . 17310 1 385 . 1 1 39 39 MET HB3 H 1 2.437 0.01 . 2 . . . . 39 M HB2 . 17310 1 386 . 1 1 39 39 MET HE1 H 1 2.156 0.01 . 1 . . . . 39 M HE* . 17310 1 387 . 1 1 39 39 MET HE2 H 1 2.156 0.01 . 1 . . . . 39 M HE* . 17310 1 388 . 1 1 39 39 MET HE3 H 1 2.156 0.01 . 1 . . . . 39 M HE* . 17310 1 389 . 1 1 39 39 MET C C 13 173.174 0.02 . 1 . . . . 39 M C . 17310 1 390 . 1 1 39 39 MET CA C 13 53.453 0.02 . 1 . . . . 39 M CA . 17310 1 391 . 1 1 39 39 MET CB C 13 34.790 0.02 . 1 . . . . 39 M CB . 17310 1 392 . 1 1 39 39 MET N N 15 129.272 0.05 . 1 . . . . 39 M N . 17310 1 393 . 1 1 40 40 VAL H H 1 9.061 0.01 . 1 . . . . 40 V HN . 17310 1 394 . 1 1 40 40 VAL HA H 1 5.070 0.01 . 1 . . . . 40 V HA . 17310 1 395 . 1 1 40 40 VAL HB H 1 1.761 0.01 . 1 . . . . 40 V HB . 17310 1 396 . 1 1 40 40 VAL HG11 H 1 0.608 0.01 . 1 . . . . 40 V HG1* . 17310 1 397 . 1 1 40 40 VAL HG12 H 1 0.608 0.01 . 1 . . . . 40 V HG1* . 17310 1 398 . 1 1 40 40 VAL HG13 H 1 0.608 0.01 . 1 . . . . 40 V HG1* . 17310 1 399 . 1 1 40 40 VAL HG21 H 1 0.685 0.01 . 1 . . . . 40 V HG2* . 17310 1 400 . 1 1 40 40 VAL HG22 H 1 0.685 0.01 . 1 . . . . 40 V HG2* . 17310 1 401 . 1 1 40 40 VAL HG23 H 1 0.685 0.01 . 1 . . . . 40 V HG2* . 17310 1 402 . 1 1 40 40 VAL C C 13 175.329 0.02 . 1 . . . . 40 V C . 17310 1 403 . 1 1 40 40 VAL CA C 13 60.617 0.02 . 1 . . . . 40 V CA . 17310 1 404 . 1 1 40 40 VAL CB C 13 32.460 0.02 . 1 . . . . 40 V CB . 17310 1 405 . 1 1 40 40 VAL N N 15 128.732 0.05 . 1 . . . . 40 V N . 17310 1 406 . 1 1 41 41 VAL H H 1 9.127 0.01 . 1 . . . . 41 V HN . 17310 1 407 . 1 1 41 41 VAL HA H 1 5.496 0.01 . 1 . . . . 41 V HA . 17310 1 408 . 1 1 41 41 VAL HB H 1 2.237 0.01 . 1 . . . . 41 V HB . 17310 1 409 . 1 1 41 41 VAL HG11 H 1 0.917 0.01 . 1 . . . . 41 V HG1* . 17310 1 410 . 1 1 41 41 VAL HG12 H 1 0.917 0.01 . 1 . . . . 41 V HG1* . 17310 1 411 . 1 1 41 41 VAL HG13 H 1 0.917 0.01 . 1 . . . . 41 V HG1* . 17310 1 412 . 1 1 41 41 VAL HG21 H 1 1.110 0.01 . 1 . . . . 41 V HG2* . 17310 1 413 . 1 1 41 41 VAL HG22 H 1 1.110 0.01 . 1 . . . . 41 V HG2* . 17310 1 414 . 1 1 41 41 VAL HG23 H 1 1.110 0.01 . 1 . . . . 41 V HG2* . 17310 1 415 . 1 1 41 41 VAL C C 13 175.000 0.02 . 1 . . . . 41 V C . 17310 1 416 . 1 1 41 41 VAL CA C 13 57.618 0.02 . 1 . . . . 41 V CA . 17310 1 417 . 1 1 41 41 VAL CB C 13 37.359 0.02 . 1 . . . . 41 V CB . 17310 1 418 . 1 1 41 41 VAL N N 15 120.366 0.05 . 1 . . . . 41 V N . 17310 1 419 . 1 1 42 42 GLY H H 1 8.235 0.01 . 1 . . . . 42 G HN . 17310 1 420 . 1 1 42 42 GLY HA2 H 1 4.144 0.01 . 2 . . . . 42 G HA1 . 17310 1 421 . 1 1 42 42 GLY HA3 H 1 4.154 0.01 . 2 . . . . 42 G HA2 . 17310 1 422 . 1 1 42 42 GLY C C 13 174.574 0.02 . 1 . . . . 42 G C . 17310 1 423 . 1 1 42 42 GLY CA C 13 43.955 0.02 . 1 . . . . 42 G CA . 17310 1 424 . 1 1 42 42 GLY N N 15 106.334 0.05 . 1 . . . . 42 G N . 17310 1 425 . 1 1 43 43 ARG H H 1 8.596 0.01 . 1 . . . . 43 R HN . 17310 1 426 . 1 1 43 43 ARG HA H 1 3.563 0.01 . 1 . . . . 43 R HA . 17310 1 427 . 1 1 43 43 ARG HB2 H 1 1.304 0.01 . 2 . . . . 43 R HB1 . 17310 1 428 . 1 1 43 43 ARG HB3 H 1 1.484 0.01 . 2 . . . . 43 R HB2 . 17310 1 429 . 1 1 43 43 ARG HG2 H 1 1.047 0.01 . 2 . . . . 43 R HG2 . 17310 1 430 . 1 1 43 43 ARG C C 13 177.283 0.02 . 1 . . . . 43 R C . 17310 1 431 . 1 1 43 43 ARG CA C 13 59.721 0.02 . 1 . . . . 43 R CA . 17310 1 432 . 1 1 43 43 ARG CB C 13 30.917 0.02 . 1 . . . . 43 R CB . 17310 1 433 . 1 1 43 43 ARG N N 15 119.017 0.05 . 1 . . . . 43 R N . 17310 1 434 . 1 1 44 44 ARG H H 1 8.220 0.01 . 1 . . . . 44 R HN . 17310 1 435 . 1 1 44 44 ARG HA H 1 3.870 0.01 . 1 . . . . 44 R HA . 17310 1 436 . 1 1 44 44 ARG HB2 H 1 1.829 0.01 . . . . . . 44 R HB1 . 17310 1 437 . 1 1 44 44 ARG HB3 H 1 1.900 0.01 . 2 . . . . 44 R HB2 . 17310 1 438 . 1 1 44 44 ARG C C 13 179.398 0.02 . 1 . . . . 44 R C . 17310 1 439 . 1 1 44 44 ARG CA C 13 59.089 0.02 . 1 . . . . 44 R CA . 17310 1 440 . 1 1 44 44 ARG CB C 13 28.736 0.02 . 1 . . . . 44 R CB . 17310 1 441 . 1 1 44 44 ARG N N 15 117.128 0.05 . 1 . . . . 44 R N . 17310 1 442 . 1 1 45 45 THR H H 1 7.778 0.01 . 1 . . . . 45 T HN . 17310 1 443 . 1 1 45 45 THR HA H 1 3.470 0.01 . 1 . . . . 45 T HA . 17310 1 444 . 1 1 45 45 THR HB H 1 3.901 0.01 . 1 . . . . 45 T HB . 17310 1 445 . 1 1 45 45 THR HG21 H 1 0.681 0.01 . 2 . . . . 45 T HG2* . 17310 1 446 . 1 1 45 45 THR HG22 H 1 0.681 0.01 . 2 . . . . 45 T HG2* . 17310 1 447 . 1 1 45 45 THR HG23 H 1 0.681 0.01 . 2 . . . . 45 T HG2* . 17310 1 448 . 1 1 45 45 THR C C 13 173.873 0.02 . 1 . . . . 45 T C . 17310 1 449 . 1 1 45 45 THR CA C 13 68.428 0.02 . 1 . . . . 45 T CA . 17310 1 450 . 1 1 45 45 THR CB C 13 68.428 0.02 . 1 . . . . 45 T CB . 17310 1 451 . 1 1 45 45 THR N N 15 119.017 0.05 . 1 . . . . 45 T N . 17310 1 452 . 1 1 46 46 TYR H H 1 8.046 0.01 . 1 . . . . 46 Y HN . 17310 1 453 . 1 1 46 46 TYR HA H 1 3.228 0.01 . 1 . . . . 46 Y HA . 17310 1 454 . 1 1 46 46 TYR HB2 H 1 2.829 0.01 . 2 . . . . 46 Y HB2 . 17310 1 455 . 1 1 46 46 TYR HD1 H 1 6.963 0.01 . 3 . . . . 46 Y HD* . 17310 1 456 . 1 1 46 46 TYR HD2 H 1 6.963 0.01 . 3 . . . . 46 Y HD* . 17310 1 457 . 1 1 46 46 TYR C C 13 177.593 0.02 . 1 . . . . 46 Y C . 17310 1 458 . 1 1 46 46 TYR CA C 13 60.810 0.02 . 1 . . . . 46 Y CA . 17310 1 459 . 1 1 46 46 TYR CB C 13 38.741 0.02 . 1 . . . . 46 Y CB . 17310 1 460 . 1 1 46 46 TYR N N 15 121.176 0.05 . 1 . . . . 46 Y N . 17310 1 461 . 1 1 47 47 GLU H H 1 8.076 0.01 . 1 . . . . 47 E HN . 17310 1 462 . 1 1 47 47 GLU HA H 1 3.586 0.01 . 1 . . . . 47 E HA . 17310 1 463 . 1 1 47 47 GLU HB2 H 1 1.859 0.01 . 2 . . . . 47 E HB1 . 17310 1 464 . 1 1 47 47 GLU HB3 H 1 2.077 0.01 . 2 . . . . 47 E HB2 . 17310 1 465 . 1 1 47 47 GLU HG2 H 1 2.287 0.01 . 2 . . . . 47 E HG1 . 17310 1 466 . 1 1 47 47 GLU C C 13 177.205 0.02 . 1 . . . . 47 E C . 17310 1 467 . 1 1 47 47 GLU CA C 13 57.827 0.02 . 1 . . . . 47 E CA . 17310 1 468 . 1 1 47 47 GLU CB C 13 28.834 0.02 . 1 . . . . 47 E CB . 17310 1 469 . 1 1 47 47 GLU N N 15 111.890 0.05 . 1 . . . . 47 E N . 17310 1 470 . 1 1 48 48 SER H H 1 7.349 0.01 . 1 . . . . 48 S HN . 17310 1 471 . 1 1 48 48 SER HA H 1 4.284 0.01 . 1 . . . . 48 S HA . 17310 1 472 . 1 1 48 48 SER HB2 H 1 3.908 0.01 . 2 . . . . 48 S HB1 . 17310 1 473 . 1 1 48 48 SER HB3 H 1 3.775 0.01 . 2 . . . . 48 S HB2 . 17310 1 474 . 1 1 48 48 SER C C 13 174.637 0.02 . 1 . . . . 48 S C . 17310 1 475 . 1 1 48 48 SER CA C 13 63.763 0.02 . 1 . . . . 48 S CA . 17310 1 476 . 1 1 48 48 SER CB C 13 59.492 0.02 . 1 . . . . 48 S CB . 17310 1 477 . 1 1 48 48 SER N N 15 114.969 0.05 . 1 . . . . 48 S N . 17310 1 478 . 1 1 49 49 PHE H H 1 7.089 0.01 . 1 . . . . 49 F HN . 17310 1 479 . 1 1 49 49 PHE HA H 1 4.889 0.01 . 1 . . . . 49 F HA . 17310 1 480 . 1 1 49 49 PHE HB2 H 1 2.943 0.01 . . . . . . 49 F HB1 . 17310 1 481 . 1 1 49 49 PHE HB3 H 1 2.926 0.01 . 2 . . . . 49 F HB2 . 17310 1 482 . 1 1 49 49 PHE HD1 H 1 6.846 0.01 . . . . . . 49 F HD* . 17310 1 483 . 1 1 49 49 PHE HD2 H 1 6.846 0.01 . . . . . . 49 F HD* . 17310 1 484 . 1 1 49 49 PHE HE1 H 1 6.470 0.01 . . . . . . 49 F HE* . 17310 1 485 . 1 1 49 49 PHE HE2 H 1 6.470 0.01 . . . . . . 49 F HE* . 17310 1 486 . 1 1 49 49 PHE HZ H 1 6.870 0.01 . 1 . . . . 49 F HZ . 17310 1 487 . 1 1 49 49 PHE N N 15 121.985 0.05 . 1 . . . . 49 F N . 17310 1 488 . 1 1 50 50 PRO HB2 H 1 2.436 0.01 . . . . . . 50 P HB1 . 17310 1 489 . 1 1 50 50 PRO HB3 H 1 2.206 0.01 . 2 . . . . 50 P HB2 . 17310 1 490 . 1 1 50 50 PRO HG2 H 1 2.019 0.01 . . . . . . 50 P HG1 . 17310 1 491 . 1 1 50 50 PRO HD2 H 1 4.223 0.01 . 2 . . . . 50 P HD2 . 17310 1 492 . 1 1 50 50 PRO HD3 H 1 3.874 0.01 . 2 . . . . 50 P HD3 . 17310 1 493 . 1 1 50 50 PRO C C 13 176.652 0.02 . 1 . . . . 50 P C . 17310 1 494 . 1 1 50 50 PRO CA C 13 64.602 0.02 . 1 . . . . 50 P CA . 17310 1 495 . 1 1 50 50 PRO CB C 13 31.699 0.02 . 1 . . . . 50 P CB . 17310 1 496 . 1 1 51 51 LYS H H 1 7.213 0.01 . 1 . . . . 51 K HN . 17310 1 497 . 1 1 51 51 LYS HA H 1 4.363 0.01 . 1 . . . . 51 K HA . 17310 1 498 . 1 1 51 51 LYS HB2 H 1 1.609 0.01 . . . . . . 51 K HB1 . 17310 1 499 . 1 1 51 51 LYS HB3 H 1 1.711 0.01 . 2 . . . . 51 K HB2 . 17310 1 500 . 1 1 51 51 LYS HG2 H 1 1.334 0.01 . 2 . . . . 51 K HG2 . 17310 1 501 . 1 1 51 51 LYS C C 13 173.229 0.02 . 1 . . . . 51 K C . 17310 1 502 . 1 1 51 51 LYS CA C 13 54.783 0.02 . 1 . . . . 51 K CA . 17310 1 503 . 1 1 51 51 LYS CB C 13 34.713 0.02 . 1 . . . . 51 K CB . 17310 1 504 . 1 1 51 51 LYS N N 15 115.779 0.05 . 1 . . . . 51 K N . 17310 1 505 . 1 1 52 52 ARG H H 1 8.145 0.01 . 1 . . . . 52 R HN . 17310 1 506 . 1 1 52 52 ARG HA H 1 4.400 0.01 . 1 . . . . 52 R HA . 17310 1 507 . 1 1 52 52 ARG HB2 H 1 1.346 0.01 . 2 . . . . 52 R HB2 . 17310 1 508 . 1 1 52 52 ARG HG2 H 1 1.050 0.01 . 2 . . . . 52 R HG2 . 17310 1 509 . 1 1 52 52 ARG HD3 H 1 2.608 0.01 . 2 . . . . 52 R HD3 . 17310 1 510 . 1 1 52 52 ARG N N 15 119.557 0.05 . 1 . . . . 52 R N . 17310 1 511 . 1 1 53 53 PRO HA H 1 4.635 0.01 . 1 . . . . 53 P HA . 17310 1 512 . 1 1 53 53 PRO HB2 H 1 2.436 0.01 . 2 . . . . 53 P HB2 . 17310 1 513 . 1 1 53 53 PRO C C 13 176.869 0.02 . 1 . . . . 53 P C . 17310 1 514 . 1 1 53 53 PRO CA C 13 62.314 0.02 . 1 . . . . 53 P CA . 17310 1 515 . 1 1 53 53 PRO CB C 13 33.869 0.02 . 1 . . . . 53 P CB . 17310 1 516 . 1 1 54 54 LEU H H 1 9.484 0.01 . 1 . . . . 54 L HN . 17310 1 517 . 1 1 54 54 LEU HA H 1 4.482 0.01 . 1 . . . . 54 L HA . 17310 1 518 . 1 1 54 54 LEU HB2 H 1 1.082 0.01 . 2 . . . . 54 L HB1 . 17310 1 519 . 1 1 54 54 LEU HB3 H 1 1.478 0.01 . 2 . . . . 54 L HB2 . 17310 1 520 . 1 1 54 54 LEU HD11 H 1 0.265 0.01 . 1 . . . . 54 L HD1* . 17310 1 521 . 1 1 54 54 LEU HD12 H 1 0.265 0.01 . 1 . . . . 54 L HD1* . 17310 1 522 . 1 1 54 54 LEU HD13 H 1 0.265 0.01 . 1 . . . . 54 L HD1* . 17310 1 523 . 1 1 54 54 LEU HD21 H 1 0.596 0.01 . 1 . . . . 54 L HD2* . 17310 1 524 . 1 1 54 54 LEU HD22 H 1 0.596 0.01 . 1 . . . . 54 L HD2* . 17310 1 525 . 1 1 54 54 LEU HD23 H 1 0.596 0.01 . 1 . . . . 54 L HD2* . 17310 1 526 . 1 1 54 54 LEU N N 15 121.985 0.05 . 1 . . . . 54 L N . 17310 1 527 . 1 1 55 55 PRO HA H 1 4.556 0.01 . 1 . . . . 55 P HA . 17310 1 528 . 1 1 55 55 PRO HB2 H 1 2.054 0.01 . 2 . . . . 55 P HB1 . 17310 1 529 . 1 1 55 55 PRO HB3 H 1 2.386 0.01 . 2 . . . . 55 P HB2 . 17310 1 530 . 1 1 55 55 PRO C C 13 177.255 0.02 . 1 . . . . 55 P C . 17310 1 531 . 1 1 55 55 PRO CA C 13 62.444 0.02 . 1 . . . . 55 P CA . 17310 1 532 . 1 1 55 55 PRO CB C 13 32.889 0.02 . 1 . . . . 55 P CB . 17310 1 533 . 1 1 56 56 GLU H H 1 9.172 0.01 . 1 . . . . 56 E HN . 17310 1 534 . 1 1 56 56 GLU HA H 1 3.920 0.01 . 1 . . . . 56 E HA . 17310 1 535 . 1 1 56 56 GLU HB2 H 1 2.213 0.01 . 2 . . . . 56 E HB1 . 17310 1 536 . 1 1 56 56 GLU C C 13 174.505 0.02 . 1 . . . . 56 E C . 17310 1 537 . 1 1 56 56 GLU CA C 13 57.610 0.02 . 1 . . . . 56 E CA . 17310 1 538 . 1 1 56 56 GLU CB C 13 26.766 0.02 . 1 . . . . 56 E CB . 17310 1 539 . 1 1 56 56 GLU N N 15 114.160 0.05 . 1 . . . . 56 E N . 17310 1 540 . 1 1 57 57 ARG H H 1 7.730 0.01 . 1 . . . . 57 R HN . 17310 1 541 . 1 1 57 57 ARG HA H 1 4.658 0.01 . 1 . . . . 57 R HA . 17310 1 542 . 1 1 57 57 ARG HB2 H 1 2.603 0.01 . 2 . . . . 57 R HB1 . 17310 1 543 . 1 1 57 57 ARG HB3 H 1 1.926 0.01 . 2 . . . . 57 R HB2 . 17310 1 544 . 1 1 57 57 ARG HG2 H 1 1.099 0.01 . 2 . . . . 57 R HG1 . 17310 1 545 . 1 1 57 57 ARG HG3 H 1 1.435 0.01 . 2 . . . . 57 R HG2 . 17310 1 546 . 1 1 57 57 ARG HD3 H 1 2.603 0.01 . 2 . . . . 57 R HD3 . 17310 1 547 . 1 1 57 57 ARG HE H 1 5.992 0.01 . 1 . . . . 57 R HE . 17310 1 548 . 1 1 57 57 ARG C C 13 173.911 0.02 . 1 . . . . 57 R C . 17310 1 549 . 1 1 57 57 ARG CA C 13 54.680 0.02 . 1 . . . . 57 R CA . 17310 1 550 . 1 1 57 57 ARG CB C 13 33.388 0.02 . 1 . . . . 57 R CB . 17310 1 551 . 1 1 57 57 ARG N N 15 112.271 0.05 . 1 . . . . 57 R N . 17310 1 552 . 1 1 58 58 THR H H 1 8.468 0.01 . 1 . . . . 58 T HN . 17310 1 553 . 1 1 58 58 THR HA H 1 4.409 0.01 . 1 . . . . 58 T HA . 17310 1 554 . 1 1 58 58 THR HB H 1 4.137 0.01 . 1 . . . . 58 T HB . 17310 1 555 . 1 1 58 58 THR HG21 H 1 1.118 0.01 . 1 . . . . 58 T HG2* . 17310 1 556 . 1 1 58 58 THR HG22 H 1 1.118 0.01 . 1 . . . . 58 T HG2* . 17310 1 557 . 1 1 58 58 THR HG23 H 1 1.118 0.01 . 1 . . . . 58 T HG2* . 17310 1 558 . 1 1 58 58 THR C C 13 173.607 0.02 . 1 . . . . 58 T C . 17310 1 559 . 1 1 58 58 THR CA C 13 62.971 0.02 . 1 . . . . 58 T CA . 17310 1 560 . 1 1 58 58 THR CB C 13 68.574 0.02 . 1 . . . . 58 T CB . 17310 1 561 . 1 1 58 58 THR N N 15 118.747 0.05 . 1 . . . . 58 T N . 17310 1 562 . 1 1 59 59 ASN H H 1 9.672 0.01 . 1 . . . . 59 N HN . 17310 1 563 . 1 1 59 59 ASN HA H 1 5.005 0.01 . 1 . . . . 59 N HA . 17310 1 564 . 1 1 59 59 ASN HB2 H 1 2.237 0.01 . 2 . . . . 59 N HB1 . 17310 1 565 . 1 1 59 59 ASN HB3 H 1 3.117 0.01 . 2 . . . . 59 N HB2 . 17310 1 566 . 1 1 59 59 ASN HD21 H 1 8.046 0.01 . 2 . . . . 59 N HD21 . 17310 1 567 . 1 1 59 59 ASN HD22 H 1 6.867 0.01 . 2 . . . . 59 N HD22 . 17310 1 568 . 1 1 59 59 ASN C C 13 171.797 0.02 . 1 . . . . 59 N C . 17310 1 569 . 1 1 59 59 ASN CA C 13 52.345 0.02 . 1 . . . . 59 N CA . 17310 1 570 . 1 1 59 59 ASN CB C 13 39.539 0.02 . 1 . . . . 59 N CB . 17310 1 571 . 1 1 59 59 ASN N N 15 127.383 0.05 . 1 . . . . 59 N N . 17310 1 572 . 1 1 59 59 ASN ND2 N 15 111.731 0.05 . 1 . . . . 59 N ND2 . 17310 1 573 . 1 1 60 60 VAL H H 1 9.180 0.01 . 1 . . . . 60 V HN . 17310 1 574 . 1 1 60 60 VAL HA H 1 4.827 0.01 . 1 . . . . 60 V HA . 17310 1 575 . 1 1 60 60 VAL HB H 1 1.842 0.01 . 1 . . . . 60 V HB . 17310 1 576 . 1 1 60 60 VAL HG11 H 1 0.359 0.01 . 1 . . . . 60 V HG1* . 17310 1 577 . 1 1 60 60 VAL HG12 H 1 0.359 0.01 . 1 . . . . 60 V HG1* . 17310 1 578 . 1 1 60 60 VAL HG13 H 1 0.359 0.01 . 1 . . . . 60 V HG1* . 17310 1 579 . 1 1 60 60 VAL HG21 H 1 0.559 0.01 . 1 . . . . 60 V HG2* . 17310 1 580 . 1 1 60 60 VAL HG22 H 1 0.559 0.01 . 1 . . . . 60 V HG2* . 17310 1 581 . 1 1 60 60 VAL HG23 H 1 0.559 0.01 . 1 . . . . 60 V HG2* . 17310 1 582 . 1 1 60 60 VAL C C 13 173.658 0.02 . 1 . . . . 60 V C . 17310 1 583 . 1 1 60 60 VAL CA C 13 59.924 0.02 . 1 . . . . 60 V CA . 17310 1 584 . 1 1 60 60 VAL CB C 13 32.376 0.02 . 1 . . . . 60 V CB . 17310 1 585 . 1 1 60 60 VAL N N 15 127.113 0.05 . 1 . . . . 60 V N . 17310 1 586 . 1 1 61 61 VAL H H 1 8.700 0.01 . 1 . . . . 61 V HN . 17310 1 587 . 1 1 61 61 VAL HA H 1 4.672 0.01 . 1 . . . . 61 V HA . 17310 1 588 . 1 1 61 61 VAL HB H 1 1.540 0.01 . 1 . . . . 61 V HB . 17310 1 589 . 1 1 61 61 VAL HG11 H 1 -0.156 0.01 . 1 . . . . 61 V HG1* . 17310 1 590 . 1 1 61 61 VAL HG12 H 1 -0.156 0.01 . 1 . . . . 61 V HG1* . 17310 1 591 . 1 1 61 61 VAL HG13 H 1 -0.156 0.01 . 1 . . . . 61 V HG1* . 17310 1 592 . 1 1 61 61 VAL HG21 H 1 0.419 0.01 . 1 . . . . 61 V HG2* . 17310 1 593 . 1 1 61 61 VAL HG22 H 1 0.419 0.01 . 1 . . . . 61 V HG2* . 17310 1 594 . 1 1 61 61 VAL HG23 H 1 0.419 0.01 . 1 . . . . 61 V HG2* . 17310 1 595 . 1 1 61 61 VAL C C 13 174.248 0.02 . 1 . . . . 61 V C . 17310 1 596 . 1 1 61 61 VAL CA C 13 59.524 0.02 . 1 . . . . 61 V CA . 17310 1 597 . 1 1 61 61 VAL CB C 13 32.866 0.02 . 1 . . . . 61 V CB . 17310 1 598 . 1 1 61 61 VAL N N 15 126.843 0.05 . 1 . . . . 61 V N . 17310 1 599 . 1 1 62 62 LEU H H 1 8.107 0.01 . 1 . . . . 62 L HN . 17310 1 600 . 1 1 62 62 LEU HA H 1 4.749 0.01 . 1 . . . . 62 L HA . 17310 1 601 . 1 1 62 62 LEU HB2 H 1 0.695 0.01 . 2 . . . . 62 L HB1 . 17310 1 602 . 1 1 62 62 LEU HB3 H 1 1.501 0.01 . 2 . . . . 62 L HB2 . 17310 1 603 . 1 1 62 62 LEU HG H 1 1.151 0.01 . 1 . . . . 62 L HG . 17310 1 604 . 1 1 62 62 LEU HD11 H 1 0.422 0.01 . 2 . . . . 62 L HD1* . 17310 1 605 . 1 1 62 62 LEU HD12 H 1 0.422 0.01 . 2 . . . . 62 L HD1* . 17310 1 606 . 1 1 62 62 LEU HD13 H 1 0.422 0.01 . 2 . . . . 62 L HD1* . 17310 1 607 . 1 1 62 62 LEU C C 13 174.798 0.02 . 1 . . . . 62 L C . 17310 1 608 . 1 1 62 62 LEU CA C 13 52.635 0.02 . 1 . . . . 62 L CA . 17310 1 609 . 1 1 62 62 LEU CB C 13 42.462 0.02 . 1 . . . . 62 L CB . 17310 1 610 . 1 1 62 62 LEU N N 15 128.732 0.05 . 1 . . . . 62 L N . 17310 1 611 . 1 1 63 63 THR H H 1 8.454 0.01 . 1 . . . . 63 T HN . 17310 1 612 . 1 1 63 63 THR HA H 1 4.721 0.01 . 1 . . . . 63 T HA . 17310 1 613 . 1 1 63 63 THR HG21 H 1 0.914 0.01 . 1 . . . . 63 T HG2* . 17310 1 614 . 1 1 63 63 THR HG22 H 1 0.914 0.01 . 1 . . . . 63 T HG2* . 17310 1 615 . 1 1 63 63 THR HG23 H 1 0.914 0.01 . 1 . . . . 63 T HG2* . 17310 1 616 . 1 1 63 63 THR CA C 13 57.017 0.02 . 1 . . . . 63 T CA . 17310 1 617 . 1 1 63 63 THR CB C 13 67.673 0.02 . 1 . . . . 63 T CB . 17310 1 618 . 1 1 63 63 THR N N 15 120.096 0.05 . 1 . . . . 63 T N . 17310 1 619 . 1 1 64 64 HIS HA H 1 4.771 0.01 . 1 . . . . 64 H HA . 17310 1 620 . 1 1 64 64 HIS HD2 H 1 7.289 0.01 . 1 . . . . 64 H HD2 . 17310 1 621 . 1 1 64 64 HIS C C 13 175.100 0.02 . 1 . . . . 64 H C . 17310 1 622 . 1 1 65 65 GLN H H 1 8.307 0.01 . 1 . . . . 65 Q HN . 17310 1 623 . 1 1 65 65 GLN HA H 1 4.114 0.01 . 1 . . . . 65 Q HA . 17310 1 624 . 1 1 65 65 GLN HB2 H 1 2.045 0.01 . 2 . . . . 65 Q HB1 . 17310 1 625 . 1 1 65 65 GLN HG2 H 1 2.344 0.01 . 2 . . . . 65 Q HG1 . 17310 1 626 . 1 1 65 65 GLN HG3 H 1 2.342 0.01 . 2 . . . . 65 Q HG2 . 17310 1 627 . 1 1 65 65 GLN HE22 H 1 7.438 0.01 . 2 . . . . 65 Q HE22 . 17310 1 628 . 1 1 65 65 GLN C C 13 176.682 0.02 . 1 . . . . 65 Q C . 17310 1 629 . 1 1 65 65 GLN CA C 13 56.163 0.02 . 1 . . . . 65 Q CA . 17310 1 630 . 1 1 65 65 GLN CB C 13 27.505 0.02 . 1 . . . . 65 Q CB . 17310 1 631 . 1 1 65 65 GLN N N 15 122.255 0.05 . 1 . . . . 65 Q N . 17310 1 632 . 1 1 66 66 GLU H H 1 8.685 0.01 . 1 . . . . 66 E HN . 17310 1 633 . 1 1 66 66 GLU HA H 1 3.314 0.01 . 1 . . . . 66 E HA . 17310 1 634 . 1 1 66 66 GLU HB2 H 1 1.852 0.01 . 2 . . . . 66 E HB1 . 17310 1 635 . 1 1 66 66 GLU HG2 H 1 1.939 0.01 . 2 . . . . 66 E HG1 . 17310 1 636 . 1 1 66 66 GLU HG3 H 1 2.198 0.01 . 2 . . . . 66 E HG2 . 17310 1 637 . 1 1 66 66 GLU C C 13 176.461 0.02 . 1 . . . . 66 E C . 17310 1 638 . 1 1 66 66 GLU CA C 13 58.958 0.02 . 1 . . . . 66 E CA . 17310 1 639 . 1 1 66 66 GLU CB C 13 29.293 0.02 . 1 . . . . 66 E CB . 17310 1 640 . 1 1 66 66 GLU N N 15 127.383 0.05 . 1 . . . . 66 E N . 17310 1 641 . 1 1 67 67 ASP H H 1 8.415 0.01 . 1 . . . . 67 D HN . 17310 1 642 . 1 1 67 67 ASP HA H 1 4.676 0.01 . 1 . . . . 67 D HA . 17310 1 643 . 1 1 67 67 ASP HB2 H 1 2.844 0.01 . 2 . . . . 67 D HB1 . 17310 1 644 . 1 1 67 67 ASP HB3 H 1 2.926 0.01 . 2 . . . . 67 D HB2 . 17310 1 645 . 1 1 67 67 ASP C C 13 175.950 0.02 . 1 . . . . 67 D C . 17310 1 646 . 1 1 67 67 ASP CA C 13 52.597 0.02 . 1 . . . . 67 D CA . 17310 1 647 . 1 1 67 67 ASP CB C 13 39.806 0.02 . 1 . . . . 67 D CB . 17310 1 648 . 1 1 67 67 ASP N N 15 116.049 0.05 . 1 . . . . 67 D N . 17310 1 649 . 1 1 68 68 TYR H H 1 7.214 0.01 . 1 . . . . 68 Y HN . 17310 1 650 . 1 1 68 68 TYR HA H 1 4.167 0.01 . 1 . . . . 68 Y HA . 17310 1 651 . 1 1 68 68 TYR HB2 H 1 2.619 0.01 . 2 . . . . 68 Y HB1 . 17310 1 652 . 1 1 68 68 TYR HB3 H 1 2.914 0.01 . 2 . . . . 68 Y HB2 . 17310 1 653 . 1 1 68 68 TYR HD1 H 1 6.881 0.01 . 3 . . . . 68 Y HD* . 17310 1 654 . 1 1 68 68 TYR HD2 H 1 6.881 0.01 . 3 . . . . 68 Y HD* . 17310 1 655 . 1 1 68 68 TYR HE1 H 1 6.625 0.01 . 3 . . . . 68 Y HE* . 17310 1 656 . 1 1 68 68 TYR HE2 H 1 6.625 0.01 . 3 . . . . 68 Y HE* . 17310 1 657 . 1 1 68 68 TYR C C 13 174.739 0.02 . 1 . . . . 68 Y C . 17310 1 658 . 1 1 68 68 TYR CA C 13 60.418 0.02 . 1 . . . . 68 Y CA . 17310 1 659 . 1 1 68 68 TYR CB C 13 39.279 0.02 . 1 . . . . 68 Y CB . 17310 1 660 . 1 1 68 68 TYR N N 15 121.446 0.05 . 1 . . . . 68 Y N . 17310 1 661 . 1 1 69 69 GLN H H 1 7.565 0.01 . 1 . . . . 69 Q HN . 17310 1 662 . 1 1 69 69 GLN HA H 1 4.306 0.01 . 1 . . . . 69 Q HA . 17310 1 663 . 1 1 69 69 GLN HB2 H 1 1.739 0.01 . 2 . . . . 69 Q HB1 . 17310 1 664 . 1 1 69 69 GLN HB3 H 1 1.887 0.01 . 2 . . . . 69 Q HB2 . 17310 1 665 . 1 1 69 69 GLN HG2 H 1 2.274 0.01 . 2 . . . . 69 Q HG1 . 17310 1 666 . 1 1 69 69 GLN HG3 H 1 2.264 0.01 . 2 . . . . 69 Q HG2 . 17310 1 667 . 1 1 69 69 GLN HE21 H 1 7.091 0.01 . 2 . . . . 69 Q HE21 . 17310 1 668 . 1 1 69 69 GLN HE22 H 1 7.570 0.01 . 2 . . . . 69 Q HE22 . 17310 1 669 . 1 1 69 69 GLN C C 13 173.533 0.02 . 1 . . . . 69 Q C . 17310 1 670 . 1 1 69 69 GLN CA C 13 54.086 0.02 . 1 . . . . 69 Q CA . 17310 1 671 . 1 1 69 69 GLN CB C 13 30.803 0.02 . 1 . . . . 69 Q CB . 17310 1 672 . 1 1 69 69 GLN N N 15 126.033 0.05 . 1 . . . . 69 Q N . 17310 1 673 . 1 1 69 69 GLN NE2 N 15 112.810 0.05 . 1 . . . . 69 Q NE2 . 17310 1 674 . 1 1 70 70 ALA H H 1 8.286 0.01 . 1 . . . . 70 A HN . 17310 1 675 . 1 1 70 70 ALA HA H 1 4.358 0.01 . 1 . . . . 70 A HA . 17310 1 676 . 1 1 70 70 ALA HB1 H 1 1.078 0.01 . 1 . . . . 70 A HB* . 17310 1 677 . 1 1 70 70 ALA HB2 H 1 1.078 0.01 . 1 . . . . 70 A HB* . 17310 1 678 . 1 1 70 70 ALA HB3 H 1 1.078 0.01 . 1 . . . . 70 A HB* . 17310 1 679 . 1 1 70 70 ALA C C 13 174.718 0.02 . 1 . . . . 70 A C . 17310 1 680 . 1 1 70 70 ALA CA C 13 51.081 0.02 . 1 . . . . 70 A CA . 17310 1 681 . 1 1 70 70 ALA CB C 13 19.710 0.02 . 1 . . . . 70 A CB . 17310 1 682 . 1 1 70 70 ALA N N 15 126.303 0.05 . 1 . . . . 70 A N . 17310 1 683 . 1 1 71 71 GLN H H 1 8.542 0.01 . 1 . . . . 71 Q HN . 17310 1 684 . 1 1 71 71 GLN HA H 1 4.112 0.01 . 1 . . . . 71 Q HA . 17310 1 685 . 1 1 71 71 GLN HB2 H 1 2.048 0.01 . 2 . . . . 71 Q HB1 . 17310 1 686 . 1 1 71 71 GLN HG2 H 1 2.410 0.01 . 2 . . . . 71 Q HG1 . 17310 1 687 . 1 1 71 71 GLN C C 13 177.814 0.02 . 1 . . . . 71 Q C . 17310 1 688 . 1 1 71 71 GLN CA C 13 57.604 0.02 . 1 . . . . 71 Q CA . 17310 1 689 . 1 1 71 71 GLN CB C 13 27.834 0.02 . 1 . . . . 71 Q CB . 17310 1 690 . 1 1 71 71 GLN N N 15 123.605 0.05 . 1 . . . . 71 Q N . 17310 1 691 . 1 1 72 72 GLY H H 1 9.086 0.01 . 1 . . . . 72 G HN . 17310 1 692 . 1 1 72 72 GLY C C 13 176.730 0.02 . 1 . . . . 72 G C . 17310 1 693 . 1 1 72 72 GLY N N 15 113.965 0.05 . 1 . . . . 72 G N . 17310 1 694 . 1 1 73 73 ALA H H 1 7.942 0.01 . 1 . . . . 73 A HN . 17310 1 695 . 1 1 73 73 ALA HA H 1 4.848 0.01 . 1 . . . . 73 A HA . 17310 1 696 . 1 1 73 73 ALA HB1 H 1 1.119 0.01 . 1 . . . . 73 A HB* . 17310 1 697 . 1 1 73 73 ALA HB2 H 1 1.119 0.01 . 1 . . . . 73 A HB* . 17310 1 698 . 1 1 73 73 ALA HB3 H 1 1.119 0.01 . 1 . . . . 73 A HB* . 17310 1 699 . 1 1 73 73 ALA C C 13 175.955 0.02 . 1 . . . . 73 A C . 17310 1 700 . 1 1 73 73 ALA CA C 13 49.693 0.02 . 1 . . . . 73 A CA . 17310 1 701 . 1 1 73 73 ALA CB C 13 20.498 0.02 . 1 . . . . 73 A CB . 17310 1 702 . 1 1 73 73 ALA N N 15 122.795 0.05 . 1 . . . . 73 A N . 17310 1 703 . 1 1 74 74 VAL H H 1 8.748 0.01 . 1 . . . . 74 V HN . 17310 1 704 . 1 1 74 74 VAL HA H 1 3.970 0.01 . 1 . . . . 74 V HA . 17310 1 705 . 1 1 74 74 VAL HB H 1 1.696 0.01 . 1 . . . . 74 V HB . 17310 1 706 . 1 1 74 74 VAL HG11 H 1 0.613 0.01 . 1 . . . . 74 V HG1* . 17310 1 707 . 1 1 74 74 VAL HG12 H 1 0.613 0.01 . 1 . . . . 74 V HG1* . 17310 1 708 . 1 1 74 74 VAL HG13 H 1 0.613 0.01 . 1 . . . . 74 V HG1* . 17310 1 709 . 1 1 74 74 VAL HG21 H 1 0.456 0.01 . 2 . . . . 74 V HG2* . 17310 1 710 . 1 1 74 74 VAL HG22 H 1 0.456 0.01 . 2 . . . . 74 V HG2* . 17310 1 711 . 1 1 74 74 VAL HG23 H 1 0.456 0.01 . 2 . . . . 74 V HG2* . 17310 1 712 . 1 1 74 74 VAL C C 13 174.498 0.02 . 1 . . . . 74 V C . 17310 1 713 . 1 1 74 74 VAL CA C 13 61.863 0.02 . 1 . . . . 74 V CA . 17310 1 714 . 1 1 74 74 VAL CB C 13 32.362 0.02 . 1 . . . . 74 V CB . 17310 1 715 . 1 1 74 74 VAL N N 15 123.335 0.05 . 1 . . . . 74 V N . 17310 1 716 . 1 1 75 75 VAL H H 1 8.415 0.01 . 1 . . . . 75 V HN . 17310 1 717 . 1 1 75 75 VAL HA H 1 4.657 0.01 . 1 . . . . 75 V HA . 17310 1 718 . 1 1 75 75 VAL HB H 1 1.969 0.01 . 1 . . . . 75 V HB . 17310 1 719 . 1 1 75 75 VAL HG11 H 1 0.846 0.01 . 1 . . . . 75 V HG1* . 17310 1 720 . 1 1 75 75 VAL HG12 H 1 0.846 0.01 . 1 . . . . 75 V HG1* . 17310 1 721 . 1 1 75 75 VAL HG13 H 1 0.846 0.01 . 1 . . . . 75 V HG1* . 17310 1 722 . 1 1 75 75 VAL HG21 H 1 0.798 0.01 . 1 . . . . 75 V HG2* . 17310 1 723 . 1 1 75 75 VAL HG22 H 1 0.798 0.01 . 1 . . . . 75 V HG2* . 17310 1 724 . 1 1 75 75 VAL HG23 H 1 0.798 0.01 . 1 . . . . 75 V HG2* . 17310 1 725 . 1 1 75 75 VAL C C 13 173.720 0.02 . 1 . . . . 75 V C . 17310 1 726 . 1 1 75 75 VAL CA C 13 54.551 0.02 . 1 . . . . 75 V CA . 17310 1 727 . 1 1 75 75 VAL CB C 13 29.675 0.02 . 1 . . . . 75 V CB . 17310 1 728 . 1 1 75 75 VAL N N 15 127.652 0.05 . 1 . . . . 75 V N . 17310 1 729 . 1 1 76 76 VAL H H 1 8.734 0.01 . 1 . . . . 76 V HN . 17310 1 730 . 1 1 76 76 VAL HA H 1 4.410 0.01 . 1 . . . . 76 V HA . 17310 1 731 . 1 1 76 76 VAL HB H 1 2.176 0.01 . 1 . . . . 76 V HB . 17310 1 732 . 1 1 76 76 VAL HG11 H 1 0.657 0.01 . 1 . . . . 76 V HG1* . 17310 1 733 . 1 1 76 76 VAL HG12 H 1 0.657 0.01 . 1 . . . . 76 V HG1* . 17310 1 734 . 1 1 76 76 VAL HG13 H 1 0.657 0.01 . 1 . . . . 76 V HG1* . 17310 1 735 . 1 1 76 76 VAL HG21 H 1 0.522 0.01 . 1 . . . . 76 V HG2* . 17310 1 736 . 1 1 76 76 VAL HG22 H 1 0.522 0.01 . 1 . . . . 76 V HG2* . 17310 1 737 . 1 1 76 76 VAL HG23 H 1 0.522 0.01 . 1 . . . . 76 V HG2* . 17310 1 738 . 1 1 76 76 VAL C C 13 175.157 0.02 . 1 . . . . 76 V C . 17310 1 739 . 1 1 76 76 VAL CA C 13 58.028 0.02 . 1 . . . . 76 V CA . 17310 1 740 . 1 1 76 76 VAL CB C 13 35.181 0.02 . 1 . . . . 76 V CB . 17310 1 741 . 1 1 76 76 VAL N N 15 120.096 0.05 . 1 . . . . 76 V N . 17310 1 742 . 1 1 77 77 HIS H H 1 8.692 0.01 . 1 . . . . 77 H HN . 17310 1 743 . 1 1 77 77 HIS HA H 1 5.472 0.01 . 1 . . . . 77 H HA . 17310 1 744 . 1 1 77 77 HIS HB2 H 1 3.505 0.01 . 2 . . . . 77 H HB1 . 17310 1 745 . 1 1 77 77 HIS HB3 H 1 3.025 0.01 . 2 . . . . 77 H HB2 . 17310 1 746 . 1 1 77 77 HIS HE1 H 1 8.289 0.01 . 1 . . . . 77 H HE1 . 17310 1 747 . 1 1 77 77 HIS C C 13 173.703 0.02 . 1 . . . . 77 H C . 17310 1 748 . 1 1 77 77 HIS CA C 13 53.775 0.02 . 1 . . . . 77 H CA . 17310 1 749 . 1 1 77 77 HIS CB C 13 29.923 0.02 . 1 . . . . 77 H CB . 17310 1 750 . 1 1 77 77 HIS N N 15 113.890 0.05 . 1 . . . . 77 H N . 17310 1 751 . 1 1 78 78 ASP H H 1 7.349 0.01 . 1 . . . . 78 D HN . 17310 1 752 . 1 1 78 78 ASP HA H 1 4.647 0.01 . 1 . . . . 78 D HA . 17310 1 753 . 1 1 78 78 ASP HB2 H 1 2.924 0.01 . 2 . . . . 78 D HB1 . 17310 1 754 . 1 1 78 78 ASP HB3 H 1 2.946 0.01 . 2 . . . . 78 D HB2 . 17310 1 755 . 1 1 78 78 ASP C C 13 174.612 0.02 . 1 . . . . 78 D C . 17310 1 756 . 1 1 78 78 ASP CA C 13 52.626 0.02 . 1 . . . . 78 D CA . 17310 1 757 . 1 1 78 78 ASP CB C 13 42.829 0.02 . 1 . . . . 78 D CB . 17310 1 758 . 1 1 78 78 ASP N N 15 114.969 0.05 . 1 . . . . 78 D N . 17310 1 759 . 1 1 79 79 VAL H H 1 8.309 0.01 . 1 . . . . 79 V HN . 17310 1 760 . 1 1 79 79 VAL HA H 1 3.423 0.01 . 1 . . . . 79 V HA . 17310 1 761 . 1 1 79 79 VAL HB H 1 1.813 0.01 . 1 . . . . 79 V HB . 17310 1 762 . 1 1 79 79 VAL HG11 H 1 0.603 0.01 . 2 . . . . 79 V HG1* . 17310 1 763 . 1 1 79 79 VAL HG12 H 1 0.603 0.01 . 2 . . . . 79 V HG1* . 17310 1 764 . 1 1 79 79 VAL HG13 H 1 0.603 0.01 . 2 . . . . 79 V HG1* . 17310 1 765 . 1 1 79 79 VAL HG21 H 1 0.546 0.01 . 2 . . . . 79 V HG2* . 17310 1 766 . 1 1 79 79 VAL HG22 H 1 0.546 0.01 . 2 . . . . 79 V HG2* . 17310 1 767 . 1 1 79 79 VAL HG23 H 1 0.546 0.01 . 2 . . . . 79 V HG2* . 17310 1 768 . 1 1 79 79 VAL C C 13 177.973 0.02 . 1 . . . . 79 V C . 17310 1 769 . 1 1 79 79 VAL CA C 13 65.915 0.02 . 1 . . . . 79 V CA . 17310 1 770 . 1 1 79 79 VAL CB C 13 31.383 0.02 . 1 . . . . 79 V CB . 17310 1 771 . 1 1 79 79 VAL N N 15 119.017 0.05 . 1 . . . . 79 V N . 17310 1 772 . 1 1 80 80 ALA H H 1 8.373 0.01 . 1 . . . . 80 A HN . 17310 1 773 . 1 1 80 80 ALA HA H 1 4.340 0.01 . 1 . . . . 80 A HA . 17310 1 774 . 1 1 80 80 ALA HB1 H 1 1.531 0.01 . 1 . . . . 80 A HB* . 17310 1 775 . 1 1 80 80 ALA HB2 H 1 1.531 0.01 . 1 . . . . 80 A HB* . 17310 1 776 . 1 1 80 80 ALA HB3 H 1 1.531 0.01 . 1 . . . . 80 A HB* . 17310 1 777 . 1 1 80 80 ALA C C 13 181.138 0.02 . 1 . . . . 80 A C . 17310 1 778 . 1 1 80 80 ALA CA C 13 55.440 0.02 . 1 . . . . 80 A CA . 17310 1 779 . 1 1 80 80 ALA CB C 13 17.166 0.02 . 1 . . . . 80 A CB . 17310 1 780 . 1 1 80 80 ALA N N 15 123.065 0.05 . 1 . . . . 80 A N . 17310 1 781 . 1 1 81 81 ALA H H 1 8.252 0.01 . 1 . . . . 81 A HN . 17310 1 782 . 1 1 81 81 ALA HA H 1 4.340 0.01 . 1 . . . . 81 A HA . 17310 1 783 . 1 1 81 81 ALA HB1 H 1 1.654 0.01 . 1 . . . . 81 A HB* . 17310 1 784 . 1 1 81 81 ALA HB2 H 1 1.654 0.01 . 1 . . . . 81 A HB* . 17310 1 785 . 1 1 81 81 ALA HB3 H 1 1.654 0.01 . 1 . . . . 81 A HB* . 17310 1 786 . 1 1 81 81 ALA C C 13 181.673 0.02 . 1 . . . . 81 A C . 17310 1 787 . 1 1 81 81 ALA CA C 13 54.589 0.02 . 1 . . . . 81 A CA . 17310 1 788 . 1 1 81 81 ALA CB C 13 18.872 0.02 . 1 . . . . 81 A CB . 17310 1 789 . 1 1 81 81 ALA N N 15 120.366 0.05 . 1 . . . . 81 A N . 17310 1 790 . 1 1 82 82 VAL H H 1 7.690 0.01 . 1 . . . . 82 V HN . 17310 1 791 . 1 1 82 82 VAL HA H 1 3.533 0.01 . 1 . . . . 82 V HA . 17310 1 792 . 1 1 82 82 VAL HB H 1 2.492 0.01 . 1 . . . . 82 V HB . 17310 1 793 . 1 1 82 82 VAL HG11 H 1 0.773 0.01 . 1 . . . . 82 V HG1* . 17310 1 794 . 1 1 82 82 VAL HG12 H 1 0.773 0.01 . 1 . . . . 82 V HG1* . 17310 1 795 . 1 1 82 82 VAL HG13 H 1 0.773 0.01 . 1 . . . . 82 V HG1* . 17310 1 796 . 1 1 82 82 VAL HG21 H 1 1.101 0.01 . 1 . . . . 82 V HG2* . 17310 1 797 . 1 1 82 82 VAL HG22 H 1 1.101 0.01 . 1 . . . . 82 V HG2* . 17310 1 798 . 1 1 82 82 VAL HG23 H 1 1.101 0.01 . 1 . . . . 82 V HG2* . 17310 1 799 . 1 1 82 82 VAL C C 13 177.712 0.02 . 1 . . . . 82 V C . 17310 1 800 . 1 1 82 82 VAL CA C 13 67.028 0.02 . 1 . . . . 82 V CA . 17310 1 801 . 1 1 82 82 VAL CB C 13 30.495 0.02 . 1 . . . . 82 V CB . 17310 1 802 . 1 1 82 82 VAL N N 15 119.826 0.05 . 1 . . . . 82 V N . 17310 1 803 . 1 1 83 83 PHE H H 1 7.905 0.01 . 1 . . . . 83 F HN . 17310 1 804 . 1 1 83 83 PHE HA H 1 4.538 0.01 . 1 . . . . 83 F HA . 17310 1 805 . 1 1 83 83 PHE HB2 H 1 3.028 0.01 . . . . . . 83 F HB1 . 17310 1 806 . 1 1 83 83 PHE HB3 H 1 3.341 0.01 . 2 . . . . 83 F HB2 . 17310 1 807 . 1 1 83 83 PHE HD1 H 1 7.371 0.01 . 3 . . . . 83 F HD* . 17310 1 808 . 1 1 83 83 PHE HD2 H 1 7.371 0.01 . 3 . . . . 83 F HD* . 17310 1 809 . 1 1 83 83 PHE HE1 H 1 7.389 0.01 . 3 . . . . 83 F HE* . 17310 1 810 . 1 1 83 83 PHE HE2 H 1 7.389 0.01 . 3 . . . . 83 F HE* . 17310 1 811 . 1 1 83 83 PHE HZ H 1 7.439 0.01 . 1 . . . . 83 F HZ . 17310 1 812 . 1 1 83 83 PHE C C 13 178.920 0.02 . 1 . . . . 83 F C . 17310 1 813 . 1 1 83 83 PHE CA C 13 61.766 0.02 . 1 . . . . 83 F CA . 17310 1 814 . 1 1 83 83 PHE CB C 13 37.819 0.02 . 1 . . . . 83 F CB . 17310 1 815 . 1 1 83 83 PHE N N 15 117.937 0.05 . 1 . . . . 83 F N . 17310 1 816 . 1 1 84 84 ALA H H 1 8.657 0.01 . 1 . . . . 84 A HN . 17310 1 817 . 1 1 84 84 ALA HA H 1 4.289 0.01 . 1 . . . . 84 A HA . 17310 1 818 . 1 1 84 84 ALA HB1 H 1 1.593 0.01 . 1 . . . . 84 A HB* . 17310 1 819 . 1 1 84 84 ALA HB2 H 1 1.593 0.01 . 1 . . . . 84 A HB* . 17310 1 820 . 1 1 84 84 ALA HB3 H 1 1.593 0.01 . 1 . . . . 84 A HB* . 17310 1 821 . 1 1 84 84 ALA C C 13 180.000 0.02 . 1 . . . . 84 A C . 17310 1 822 . 1 1 84 84 ALA CA C 13 55.078 0.02 . 1 . . . . 84 A CA . 17310 1 823 . 1 1 84 84 ALA CB C 13 17.727 0.02 . 1 . . . . 84 A CB . 17310 1 824 . 1 1 84 84 ALA N N 15 122.795 0.05 . 1 . . . . 84 A N . 17310 1 825 . 1 1 85 85 TYR H H 1 7.839 0.01 . 1 . . . . 85 Y HN . 17310 1 826 . 1 1 85 85 TYR HA H 1 4.108 0.01 . 1 . . . . 85 Y HA . 17310 1 827 . 1 1 85 85 TYR HB2 H 1 3.190 0.01 . 2 . . . . 85 Y HB1 . 17310 1 828 . 1 1 85 85 TYR HB3 H 1 3.257 0.01 . 2 . . . . 85 Y HB2 . 17310 1 829 . 1 1 85 85 TYR HD1 H 1 6.984 0.01 . 3 . . . . 85 Y HD* . 17310 1 830 . 1 1 85 85 TYR HD2 H 1 6.984 0.01 . 3 . . . . 85 Y HD* . 17310 1 831 . 1 1 85 85 TYR HE1 H 1 6.551 0.01 . 3 . . . . 85 Y HE* . 17310 1 832 . 1 1 85 85 TYR HE2 H 1 6.551 0.01 . 3 . . . . 85 Y HE* . 17310 1 833 . 1 1 85 85 TYR C C 13 179.071 0.02 . 1 . . . . 85 Y C . 17310 1 834 . 1 1 85 85 TYR CA C 13 62.268 0.02 . 1 . . . . 85 Y CA . 17310 1 835 . 1 1 85 85 TYR CB C 13 37.998 0.02 . 1 . . . . 85 Y CB . 17310 1 836 . 1 1 85 85 TYR N N 15 120.096 0.05 . 1 . . . . 85 Y N . 17310 1 837 . 1 1 86 86 ALA H H 1 8.871 0.01 . 1 . . . . 86 A HN . 17310 1 838 . 1 1 86 86 ALA HA H 1 3.987 0.01 . 1 . . . . 86 A HA . 17310 1 839 . 1 1 86 86 ALA HB1 H 1 1.740 0.01 . 1 . . . . 86 A HB* . 17310 1 840 . 1 1 86 86 ALA HB2 H 1 1.740 0.01 . 1 . . . . 86 A HB* . 17310 1 841 . 1 1 86 86 ALA HB3 H 1 1.740 0.01 . 1 . . . . 86 A HB* . 17310 1 842 . 1 1 86 86 ALA C C 13 180.691 0.02 . 1 . . . . 86 A C . 17310 1 843 . 1 1 86 86 ALA CA C 13 55.650 0.02 . 1 . . . . 86 A CA . 17310 1 844 . 1 1 86 86 ALA CB C 13 17.649 0.02 . 1 . . . . 86 A CB . 17310 1 845 . 1 1 86 86 ALA N N 15 122.795 0.05 . 1 . . . . 86 A N . 17310 1 846 . 1 1 87 87 LYS H H 1 8.219 0.01 . 1 . . . . 87 K HN . 17310 1 847 . 1 1 87 87 LYS HA H 1 3.869 0.01 . 1 . . . . 87 K HA . 17310 1 848 . 1 1 87 87 LYS HB2 H 1 1.898 0.01 . 2 . . . . 87 K HB1 . 17310 1 849 . 1 1 87 87 LYS HB3 H 1 2.020 0.01 . 2 . . . . 87 K HB2 . 17310 1 850 . 1 1 87 87 LYS HG2 H 1 1.571 0.01 . 2 . . . . 87 K HG1 . 17310 1 851 . 1 1 87 87 LYS HD2 H 1 1.736 0.01 . 2 . . . . 87 K HD2 . 17310 1 852 . 1 1 87 87 LYS C C 13 178.317 0.02 . 1 . . . . 87 K C . 17310 1 853 . 1 1 87 87 LYS CA C 13 58.556 0.02 . 1 . . . . 87 K CA . 17310 1 854 . 1 1 87 87 LYS CB C 13 32.226 0.02 . 1 . . . . 87 K CB . 17310 1 855 . 1 1 87 87 LYS N N 15 117.128 0.05 . 1 . . . . 87 K N . 17310 1 856 . 1 1 88 88 GLN H H 1 7.293 0.01 . 1 . . . . 88 Q HN . 17310 1 857 . 1 1 88 88 GLN HA H 1 4.096 0.01 . 1 . . . . 88 Q HA . 17310 1 858 . 1 1 88 88 GLN HB2 H 1 1.855 0.01 . 2 . . . . 88 Q HB1 . 17310 1 859 . 1 1 88 88 GLN HB3 H 1 1.851 0.01 . 2 . . . . 88 Q HB2 . 17310 1 860 . 1 1 88 88 GLN HG2 H 1 2.443 0.01 . 2 . . . . 88 Q HG2 . 17310 1 861 . 1 1 88 88 GLN C C 13 174.863 0.02 . 1 . . . . 88 Q C . 17310 1 862 . 1 1 88 88 GLN CA C 13 55.730 0.02 . 1 . . . . 88 Q CA . 17310 1 863 . 1 1 88 88 GLN CB C 13 28.695 0.02 . 1 . . . . 88 Q CB . 17310 1 864 . 1 1 88 88 GLN N N 15 114.699 0.05 . 1 . . . . 88 Q N . 17310 1 865 . 1 1 89 89 HIS H H 1 7.521 0.01 . 1 . . . . 89 H HN . 17310 1 866 . 1 1 89 89 HIS HA H 1 4.818 0.01 . 1 . . . . 89 H HA . 17310 1 867 . 1 1 89 89 HIS HB2 H 1 2.734 0.01 . 2 . . . . 89 H HB1 . 17310 1 868 . 1 1 89 89 HIS HB3 H 1 3.459 0.01 . 2 . . . . 89 H HB2 . 17310 1 869 . 1 1 89 89 HIS HD2 H 1 6.576 0.01 . 1 . . . . 89 H HD2 . 17310 1 870 . 1 1 89 89 HIS HE1 H 1 8.286 0.01 . 1 . . . . 89 H HE1 . 17310 1 871 . 1 1 89 89 HIS N N 15 117.668 0.05 . 1 . . . . 89 H N . 17310 1 872 . 1 1 90 90 PRO HB2 H 1 2.104 0.01 . . . . . . 90 P HB1 . 17310 1 873 . 1 1 90 90 PRO HB3 H 1 2.261 0.01 . 2 . . . . 90 P HB2 . 17310 1 874 . 1 1 90 90 PRO HG2 H 1 1.895 0.01 . 2 . . . . 90 P HG1 . 17310 1 875 . 1 1 90 90 PRO HG3 H 1 2.008 0.01 . 2 . . . . 90 P HG2 . 17310 1 876 . 1 1 90 90 PRO HD2 H 1 3.413 0.01 . 2 . . . . 90 P HD2 . 17310 1 877 . 1 1 90 90 PRO HD3 H 1 3.339 0.01 . 2 . . . . 90 P HD3 . 17310 1 878 . 1 1 90 90 PRO C C 13 176.555 0.02 . 1 . . . . 90 P C . 17310 1 879 . 1 1 90 90 PRO CA C 13 64.401 0.02 . 1 . . . . 90 P CA . 17310 1 880 . 1 1 90 90 PRO CB C 13 31.584 0.02 . 1 . . . . 90 P CB . 17310 1 881 . 1 1 91 91 ASP H H 1 8.864 0.01 . 1 . . . . 91 D HN . 17310 1 882 . 1 1 91 91 ASP HA H 1 4.559 0.01 . 1 . . . . 91 D HA . 17310 1 883 . 1 1 91 91 ASP HB2 H 1 2.752 0.01 . 2 . . . . 91 D HB2 . 17310 1 884 . 1 1 91 91 ASP C C 13 175.568 0.02 . 1 . . . . 91 D C . 17310 1 885 . 1 1 91 91 ASP CA C 13 53.939 0.02 . 1 . . . . 91 D CA . 17310 1 886 . 1 1 91 91 ASP CB C 13 39.650 0.02 . 1 . . . . 91 D CB . 17310 1 887 . 1 1 91 91 ASP N N 15 116.858 0.05 . 1 . . . . 91 D N . 17310 1 888 . 1 1 92 92 GLN H H 1 7.850 0.01 . 1 . . . . 92 Q HN . 17310 1 889 . 1 1 92 92 GLN HA H 1 4.860 0.01 . 1 . . . . 92 Q HA . 17310 1 890 . 1 1 92 92 GLN HB2 H 1 2.026 0.01 . 2 . . . . 92 Q HB1 . 17310 1 891 . 1 1 92 92 GLN HB3 H 1 2.244 0.01 . 2 . . . . 92 Q HB2 . 17310 1 892 . 1 1 92 92 GLN HG2 H 1 2.379 0.01 . 2 . . . . 92 Q HG1 . 17310 1 893 . 1 1 92 92 GLN HG3 H 1 2.240 0.01 . 2 . . . . 92 Q HG2 . 17310 1 894 . 1 1 92 92 GLN HE21 H 1 6.236 0.01 . 2 . . . . 92 Q HE21 . 17310 1 895 . 1 1 92 92 GLN HE22 H 1 6.945 0.01 . 2 . . . . 92 Q HE22 . 17310 1 896 . 1 1 92 92 GLN C C 13 174.600 0.02 . 1 . . . . 92 Q C . 17310 1 897 . 1 1 92 92 GLN CA C 13 54.513 0.02 . 1 . . . . 92 Q CA . 17310 1 898 . 1 1 92 92 GLN CB C 13 33.334 0.02 . 1 . . . . 92 Q CB . 17310 1 899 . 1 1 92 92 GLN N N 15 119.287 0.05 . 1 . . . . 92 Q N . 17310 1 900 . 1 1 92 92 GLN NE2 N 15 108.223 0.05 . 1 . . . . 92 Q NE2 . 17310 1 901 . 1 1 93 93 GLU H H 1 8.352 0.01 . 1 . . . . 93 E HN . 17310 1 902 . 1 1 93 93 GLU HA H 1 4.380 0.01 . 1 . . . . 93 E HA . 17310 1 903 . 1 1 93 93 GLU HB2 H 1 2.383 0.01 . 2 . . . . 93 E HB2 . 17310 1 904 . 1 1 93 93 GLU C C 13 174.663 0.02 . 1 . . . . 93 E C . 17310 1 905 . 1 1 93 93 GLU CA C 13 55.751 0.02 . 1 . . . . 93 E CA . 17310 1 906 . 1 1 93 93 GLU CB C 13 31.312 0.02 . 1 . . . . 93 E CB . 17310 1 907 . 1 1 93 93 GLU N N 15 122.255 0.05 . 1 . . . . 93 E N . 17310 1 908 . 1 1 94 94 LEU H H 1 8.507 0.01 . 1 . . . . 94 L HN . 17310 1 909 . 1 1 94 94 LEU HA H 1 4.942 0.01 . 1 . . . . 94 L HA . 17310 1 910 . 1 1 94 94 LEU HB2 H 1 1.553 0.01 . 2 . . . . 94 L HB1 . 17310 1 911 . 1 1 94 94 LEU HB3 H 1 1.749 0.01 . 2 . . . . 94 L HB2 . 17310 1 912 . 1 1 94 94 LEU HD11 H 1 0.764 0.01 . 2 . . . . 94 L HD1* . 17310 1 913 . 1 1 94 94 LEU HD12 H 1 0.764 0.01 . 2 . . . . 94 L HD1* . 17310 1 914 . 1 1 94 94 LEU HD13 H 1 0.764 0.01 . 2 . . . . 94 L HD1* . 17310 1 915 . 1 1 94 94 LEU HD21 H 1 0.769 0.01 . 2 . . . . 94 L HD2* . 17310 1 916 . 1 1 94 94 LEU HD22 H 1 0.769 0.01 . 2 . . . . 94 L HD2* . 17310 1 917 . 1 1 94 94 LEU HD23 H 1 0.769 0.01 . 2 . . . . 94 L HD2* . 17310 1 918 . 1 1 94 94 LEU C C 13 176.144 0.02 . 1 . . . . 94 L C . 17310 1 919 . 1 1 94 94 LEU CA C 13 54.539 0.02 . 1 . . . . 94 L CA . 17310 1 920 . 1 1 94 94 LEU CB C 13 44.493 0.02 . 1 . . . . 94 L CB . 17310 1 921 . 1 1 94 94 LEU N N 15 123.335 0.05 . 1 . . . . 94 L N . 17310 1 922 . 1 1 95 95 VAL H H 1 9.463 0.01 . 1 . . . . 95 V HN . 17310 1 923 . 1 1 95 95 VAL HA H 1 4.849 0.01 . 1 . . . . 95 V HA . 17310 1 924 . 1 1 95 95 VAL HB H 1 1.900 0.01 . 1 . . . . 95 V HB . 17310 1 925 . 1 1 95 95 VAL HG11 H 1 0.877 0.01 . 2 . . . . 95 V HG1* . 17310 1 926 . 1 1 95 95 VAL HG12 H 1 0.877 0.01 . 2 . . . . 95 V HG1* . 17310 1 927 . 1 1 95 95 VAL HG13 H 1 0.877 0.01 . 2 . . . . 95 V HG1* . 17310 1 928 . 1 1 95 95 VAL HG21 H 1 0.904 0.01 . 2 . . . . 95 V HG2* . 17310 1 929 . 1 1 95 95 VAL HG22 H 1 0.904 0.01 . 2 . . . . 95 V HG2* . 17310 1 930 . 1 1 95 95 VAL HG23 H 1 0.904 0.01 . 2 . . . . 95 V HG2* . 17310 1 931 . 1 1 95 95 VAL C C 13 172.600 0.02 . 1 . . . . 95 V C . 17310 1 932 . 1 1 95 95 VAL CA C 13 60.593 0.02 . 1 . . . . 95 V CA . 17310 1 933 . 1 1 95 95 VAL CB C 13 34.507 0.02 . 1 . . . . 95 V CB . 17310 1 934 . 1 1 95 95 VAL N N 15 127.317 0.05 . 1 . . . . 95 V N . 17310 1 935 . 1 1 96 96 ILE H H 1 9.707 0.01 . 1 . . . . 96 I HN . 17310 1 936 . 1 1 96 96 ILE HA H 1 4.535 0.01 . 1 . . . . 96 I HA . 17310 1 937 . 1 1 96 96 ILE HB H 1 2.591 0.01 . 1 . . . . 96 I HB . 17310 1 938 . 1 1 96 96 ILE HG12 H 1 1.430 0.01 . 2 . . . . 96 I HG11 . 17310 1 939 . 1 1 96 96 ILE HG21 H 1 0.509 0.01 . 1 . . . . 96 I HG2* . 17310 1 940 . 1 1 96 96 ILE HG22 H 1 0.509 0.01 . 1 . . . . 96 I HG2* . 17310 1 941 . 1 1 96 96 ILE HG23 H 1 0.509 0.01 . 1 . . . . 96 I HG2* . 17310 1 942 . 1 1 96 96 ILE HD11 H 1 -0.142 0.01 . 1 . . . . 96 I HD1* . 17310 1 943 . 1 1 96 96 ILE HD12 H 1 -0.142 0.01 . 1 . . . . 96 I HD1* . 17310 1 944 . 1 1 96 96 ILE HD13 H 1 -0.142 0.01 . 1 . . . . 96 I HD1* . 17310 1 945 . 1 1 96 96 ILE C C 13 176.001 0.02 . 1 . . . . 96 I C . 17310 1 946 . 1 1 96 96 ILE CA C 13 58.838 0.02 . 1 . . . . 96 I CA . 17310 1 947 . 1 1 96 96 ILE CB C 13 35.538 0.02 . 1 . . . . 96 I CB . 17310 1 948 . 1 1 96 96 ILE N N 15 127.652 0.05 . 1 . . . . 96 I N . 17310 1 949 . 1 1 97 97 ALA H H 1 9.257 0.01 . 1 . . . . 97 A HN . 17310 1 950 . 1 1 97 97 ALA HA H 1 5.895 0.01 . 1 . . . . 97 A HA . 17310 1 951 . 1 1 97 97 ALA HB1 H 1 1.711 0.01 . 1 . . . . 97 A HB* . 17310 1 952 . 1 1 97 97 ALA HB2 H 1 1.711 0.01 . 1 . . . . 97 A HB* . 17310 1 953 . 1 1 97 97 ALA HB3 H 1 1.711 0.01 . 1 . . . . 97 A HB* . 17310 1 954 . 1 1 97 97 ALA C C 13 176.362 0.02 . 1 . . . . 97 A C . 17310 1 955 . 1 1 97 97 ALA CA C 13 55.103 0.02 . 1 . . . . 97 A CA . 17310 1 956 . 1 1 97 97 ALA CB C 13 20.104 0.02 . 1 . . . . 97 A CB . 17310 1 957 . 1 1 97 97 ALA N N 15 128.462 0.05 . 1 . . . . 97 A N . 17310 1 958 . 1 1 98 98 GLY H H 1 5.956 0.01 . 1 . . . . 98 G HN . 17310 1 959 . 1 1 98 98 GLY HA2 H 1 2.272 0.01 . 2 . . . . 98 G HA1 . 17310 1 960 . 1 1 98 98 GLY HA3 H 1 4.149 0.01 . 2 . . . . 98 G HA2 . 17310 1 961 . 1 1 98 98 GLY C C 13 173.591 0.02 . 1 . . . . 98 G C . 17310 1 962 . 1 1 98 98 GLY CA C 13 42.901 0.02 . 1 . . . . 98 G CA . 17310 1 963 . 1 1 98 98 GLY N N 15 103.096 0.05 . 1 . . . . 98 G N . 17310 1 964 . 1 1 99 99 GLY H H 1 7.874 0.01 . 1 . . . . 99 G HN . 17310 1 965 . 1 1 99 99 GLY HA2 H 1 3.772 0.01 . 2 . . . . 99 G HA1 . 17310 1 966 . 1 1 99 99 GLY HA3 H 1 4.053 0.01 . 2 . . . . 99 G HA2 . 17310 1 967 . 1 1 99 99 GLY C C 13 175.103 0.02 . 1 . . . . 99 G C . 17310 1 968 . 1 1 99 99 GLY CA C 13 45.094 0.02 . 1 . . . . 99 G CA . 17310 1 969 . 1 1 99 99 GLY N N 15 108.223 0.05 . 1 . . . . 99 G N . 17310 1 970 . 1 1 100 100 ALA H H 1 8.945 0.01 . 1 . . . . 100 A HN . 17310 1 971 . 1 1 100 100 ALA HB1 H 1 1.504 0.01 . 1 . . . . 100 A HB* . 17310 1 972 . 1 1 100 100 ALA HB2 H 1 1.504 0.01 . 1 . . . . 100 A HB* . 17310 1 973 . 1 1 100 100 ALA HB3 H 1 1.504 0.01 . 1 . . . . 100 A HB* . 17310 1 974 . 1 1 100 100 ALA C C 13 178.399 0.02 . 1 . . . . 100 A C . 17310 1 975 . 1 1 100 100 ALA CA C 13 57.007 0.02 . 1 . . . . 100 A CA . 17310 1 976 . 1 1 100 100 ALA CB C 13 18.205 0.02 . 1 . . . . 100 A CB . 17310 1 977 . 1 1 100 100 ALA N N 15 124.144 0.05 . 1 . . . . 100 A N . 17310 1 978 . 1 1 101 101 GLN H H 1 8.974 0.01 . 1 . . . . 101 Q HN . 17310 1 979 . 1 1 101 101 GLN HB2 H 1 2.629 0.01 . 2 . . . . 101 Q HB1 . 17310 1 980 . 1 1 101 101 GLN C C 13 178.113 0.02 . 1 . . . . 101 Q C . 17310 1 981 . 1 1 101 101 GLN CA C 13 58.504 0.02 . 1 . . . . 101 Q CA . 17310 1 982 . 1 1 101 101 GLN CB C 13 27.378 0.02 . 1 . . . . 101 Q CB . 17310 1 983 . 1 1 101 101 GLN N N 15 115.364 0.05 . 1 . . . . 101 Q N . 17310 1 984 . 1 1 102 102 ILE H H 1 7.214 0.01 . 1 . . . . 102 I HN . 17310 1 985 . 1 1 102 102 ILE HA H 1 3.807 0.01 . 1 . . . . 102 I HA . 17310 1 986 . 1 1 102 102 ILE HB H 1 1.786 0.01 . 1 . . . . 102 I HB . 17310 1 987 . 1 1 102 102 ILE HG12 H 1 1.199 0.01 . 2 . . . . 102 I HG11 . 17310 1 988 . 1 1 102 102 ILE HG13 H 1 1.463 0.01 . 2 . . . . 102 I HG12 . 17310 1 989 . 1 1 102 102 ILE HG21 H 1 0.650 0.01 . 1 . . . . 102 I HG2* . 17310 1 990 . 1 1 102 102 ILE HG22 H 1 0.650 0.01 . 1 . . . . 102 I HG2* . 17310 1 991 . 1 1 102 102 ILE HG23 H 1 0.650 0.01 . 1 . . . . 102 I HG2* . 17310 1 992 . 1 1 102 102 ILE HD11 H 1 0.656 0.01 . 1 . . . . 102 I HD1* . 17310 1 993 . 1 1 102 102 ILE HD12 H 1 0.656 0.01 . 1 . . . . 102 I HD1* . 17310 1 994 . 1 1 102 102 ILE HD13 H 1 0.656 0.01 . 1 . . . . 102 I HD1* . 17310 1 995 . 1 1 102 102 ILE C C 13 177.984 0.02 . 1 . . . . 102 I C . 17310 1 996 . 1 1 102 102 ILE CA C 13 60.864 0.02 . 1 . . . . 102 I CA . 17310 1 997 . 1 1 102 102 ILE CB C 13 34.305 0.02 . 1 . . . . 102 I CB . 17310 1 998 . 1 1 102 102 ILE N N 15 121.446 0.05 . 1 . . . . 102 I N . 17310 1 999 . 1 1 103 103 PHE H H 1 7.709 0.01 . 1 . . . . 103 F HN . 17310 1 1000 . 1 1 103 103 PHE HA H 1 4.002 0.01 . 1 . . . . 103 F HA . 17310 1 1001 . 1 1 103 103 PHE HB2 H 1 2.540 0.01 . 2 . . . . 103 F HB1 . 17310 1 1002 . 1 1 103 103 PHE HB3 H 1 2.732 0.01 . 2 . . . . 103 F HB2 . 17310 1 1003 . 1 1 103 103 PHE HD1 H 1 5.847 0.01 . 3 . . . . 103 F HD* . 17310 1 1004 . 1 1 103 103 PHE HD2 H 1 5.847 0.01 . 3 . . . . 103 F HD* . 17310 1 1005 . 1 1 103 103 PHE HE1 H 1 7.727 0.01 . 3 . . . . 103 F HE* . 17310 1 1006 . 1 1 103 103 PHE HE2 H 1 7.727 0.01 . 3 . . . . 103 F HE* . 17310 1 1007 . 1 1 103 103 PHE HZ H 1 7.510 0.01 . 1 . . . . 103 F HZ . 17310 1 1008 . 1 1 103 103 PHE C C 13 178.721 0.02 . 1 . . . . 103 F C . 17310 1 1009 . 1 1 103 103 PHE CA C 13 59.942 0.02 . 1 . . . . 103 F CA . 17310 1 1010 . 1 1 103 103 PHE CB C 13 36.947 0.02 . 1 . . . . 103 F CB . 17310 1 1011 . 1 1 103 103 PHE N N 15 117.937 0.05 . 1 . . . . 103 F N . 17310 1 1012 . 1 1 104 104 THR H H 1 8.309 0.01 . 1 . . . . 104 T HN . 17310 1 1013 . 1 1 104 104 THR HA H 1 3.739 0.01 . 1 . . . . 104 T HA . 17310 1 1014 . 1 1 104 104 THR HB H 1 4.242 0.01 . 1 . . . . 104 T HB . 17310 1 1015 . 1 1 104 104 THR HG21 H 1 1.262 0.01 . 1 . . . . 104 T HG2* . 17310 1 1016 . 1 1 104 104 THR HG22 H 1 1.262 0.01 . 1 . . . . 104 T HG2* . 17310 1 1017 . 1 1 104 104 THR HG23 H 1 1.262 0.01 . 1 . . . . 104 T HG2* . 17310 1 1018 . 1 1 104 104 THR C C 13 176.090 0.02 . 1 . . . . 104 T C . 17310 1 1019 . 1 1 104 104 THR CA C 13 68.369 0.02 . 1 . . . . 104 T CA . 17310 1 1020 . 1 1 104 104 THR CB C 13 67.635 0.02 . 1 . . . . 104 T CB . 17310 1 1021 . 1 1 104 104 THR N N 15 114.429 0.05 . 1 . . . . 104 T N . 17310 1 1022 . 1 1 105 105 ALA H H 1 7.250 0.01 . 1 . . . . 105 A HN . 17310 1 1023 . 1 1 105 105 ALA HA H 1 4.093 0.01 . 1 . . . . 105 A HA . 17310 1 1024 . 1 1 105 105 ALA HB1 H 1 1.304 0.01 . 1 . . . . 105 A HB* . 17310 1 1025 . 1 1 105 105 ALA HB2 H 1 1.304 0.01 . 1 . . . . 105 A HB* . 17310 1 1026 . 1 1 105 105 ALA HB3 H 1 1.304 0.01 . 1 . . . . 105 A HB* . 17310 1 1027 . 1 1 105 105 ALA C C 13 178.194 0.02 . 1 . . . . 105 A C . 17310 1 1028 . 1 1 105 105 ALA CA C 13 54.492 0.02 . 1 . . . . 105 A CA . 17310 1 1029 . 1 1 105 105 ALA CB C 13 17.202 0.02 . 1 . . . . 105 A CB . 17310 1 1030 . 1 1 105 105 ALA N N 15 122.255 0.05 . 1 . . . . 105 A N . 17310 1 1031 . 1 1 106 106 PHE H H 1 7.438 0.01 . 1 . . . . 106 F HN . 17310 1 1032 . 1 1 106 106 PHE HA H 1 4.985 0.01 . 1 . . . . 106 F HA . 17310 1 1033 . 1 1 106 106 PHE HB2 H 1 2.958 0.01 . 2 . . . . 106 F HB1 . 17310 1 1034 . 1 1 106 106 PHE HB3 H 1 3.910 0.01 . 2 . . . . 106 F HB2 . 17310 1 1035 . 1 1 106 106 PHE HD1 H 1 7.621 0.01 . 3 . . . . 106 F HD* . 17310 1 1036 . 1 1 106 106 PHE HD2 H 1 7.621 0.01 . 3 . . . . 106 F HD* . 17310 1 1037 . 1 1 106 106 PHE HE1 H 1 6.794 0.01 . 3 . . . . 106 F HE* . 17310 1 1038 . 1 1 106 106 PHE HE2 H 1 6.794 0.01 . 3 . . . . 106 F HE* . 17310 1 1039 . 1 1 106 106 PHE HZ H 1 6.839 0.01 . 1 . . . . 106 F HZ . 17310 1 1040 . 1 1 106 106 PHE C C 13 177.006 0.02 . 1 . . . . 106 F C . 17310 1 1041 . 1 1 106 106 PHE CA C 13 59.117 0.02 . 1 . . . . 106 F CA . 17310 1 1042 . 1 1 106 106 PHE CB C 13 42.217 0.02 . 1 . . . . 106 F CB . 17310 1 1043 . 1 1 106 106 PHE N N 15 112.540 0.05 . 1 . . . . 106 F N . 17310 1 1044 . 1 1 107 107 LYS H H 1 7.549 0.01 . 1 . . . . 107 K HN . 17310 1 1045 . 1 1 107 107 LYS HA H 1 4.077 0.01 . 1 . . . . 107 K HA . 17310 1 1046 . 1 1 107 107 LYS HB2 H 1 1.926 0.01 . 2 . . . . 107 K HB1 . 17310 1 1047 . 1 1 107 107 LYS HB3 H 1 2.028 0.01 . 2 . . . . 107 K HB2 . 17310 1 1048 . 1 1 107 107 LYS HG2 H 1 1.400 0.01 . 2 . . . . 107 K HG1 . 17310 1 1049 . 1 1 107 107 LYS HG3 H 1 1.751 0.01 . 2 . . . . 107 K HG2 . 17310 1 1050 . 1 1 107 107 LYS HD3 H 1 1.772 0.01 . 2 . . . . 107 K HD3 . 17310 1 1051 . 1 1 107 107 LYS C C 13 176.142 0.02 . 1 . . . . 107 K C . 17310 1 1052 . 1 1 107 107 LYS CA C 13 60.344 0.02 . 1 . . . . 107 K CA . 17310 1 1053 . 1 1 107 107 LYS CB C 13 31.680 0.02 . 1 . . . . 107 K CB . 17310 1 1054 . 1 1 107 107 LYS N N 15 120.366 0.05 . 1 . . . . 107 K N . 17310 1 1055 . 1 1 108 108 ASP H H 1 8.632 0.01 . 1 . . . . 108 D HN . 17310 1 1056 . 1 1 108 108 ASP HA H 1 4.818 0.01 . 1 . . . . 108 D HA . 17310 1 1057 . 1 1 108 108 ASP HB2 H 1 2.564 0.01 . 2 . . . . 108 D HB1 . 17310 1 1058 . 1 1 108 108 ASP HB3 H 1 2.827 0.01 . 2 . . . . 108 D HB2 . 17310 1 1059 . 1 1 108 108 ASP C C 13 176.213 0.02 . 1 . . . . 108 D C . 17310 1 1060 . 1 1 108 108 ASP CA C 13 55.431 0.02 . 1 . . . . 108 D CA . 17310 1 1061 . 1 1 108 108 ASP CB C 13 40.758 0.02 . 1 . . . . 108 D CB . 17310 1 1062 . 1 1 108 108 ASP N N 15 118.207 0.05 . 1 . . . . 108 D N . 17310 1 1063 . 1 1 109 109 ASP H H 1 7.985 0.01 . 1 . . . . 109 D HN . 17310 1 1064 . 1 1 109 109 ASP HA H 1 4.949 0.01 . 1 . . . . 109 D HA . 17310 1 1065 . 1 1 109 109 ASP HB2 H 1 2.671 0.01 . 2 . . . . 109 D HB1 . 17310 1 1066 . 1 1 109 109 ASP HB3 H 1 3.112 0.01 . 2 . . . . 109 D HB2 . 17310 1 1067 . 1 1 109 109 ASP C C 13 174.826 0.02 . 1 . . . . 109 D C . 17310 1 1068 . 1 1 109 109 ASP CA C 13 54.529 0.02 . 1 . . . . 109 D CA . 17310 1 1069 . 1 1 109 109 ASP CB C 13 44.320 0.02 . 1 . . . . 109 D CB . 17310 1 1070 . 1 1 109 109 ASP N N 15 118.477 0.05 . 1 . . . . 109 D N . 17310 1 1071 . 1 1 110 110 VAL H H 1 7.032 0.01 . 1 . . . . 110 V HN . 17310 1 1072 . 1 1 110 110 VAL HA H 1 3.908 0.01 . 1 . . . . 110 V HA . 17310 1 1073 . 1 1 110 110 VAL HG11 H 1 0.375 0.01 . 2 . . . . 110 V HG1* . 17310 1 1074 . 1 1 110 110 VAL HG12 H 1 0.375 0.01 . 2 . . . . 110 V HG1* . 17310 1 1075 . 1 1 110 110 VAL HG13 H 1 0.375 0.01 . 2 . . . . 110 V HG1* . 17310 1 1076 . 1 1 110 110 VAL HG21 H 1 0.426 0.01 . 2 . . . . 110 V HG2* . 17310 1 1077 . 1 1 110 110 VAL HG22 H 1 0.426 0.01 . 2 . . . . 110 V HG2* . 17310 1 1078 . 1 1 110 110 VAL HG23 H 1 0.426 0.01 . 2 . . . . 110 V HG2* . 17310 1 1079 . 1 1 110 110 VAL C C 13 173.433 0.02 . 1 . . . . 110 V C . 17310 1 1080 . 1 1 110 110 VAL CA C 13 61.274 0.02 . 1 . . . . 110 V CA . 17310 1 1081 . 1 1 110 110 VAL CB C 13 32.482 0.02 . 1 . . . . 110 V CB . 17310 1 1082 . 1 1 110 110 VAL N N 15 117.368 0.05 . 1 . . . . 110 V N . 17310 1 1083 . 1 1 111 111 ASP H H 1 8.544 0.01 . 1 . . . . 111 D HN . 17310 1 1084 . 1 1 111 111 ASP HA H 1 5.005 0.01 . 1 . . . . 111 D HA . 17310 1 1085 . 1 1 111 111 ASP HB2 H 1 2.749 0.01 . 2 . . . . 111 D HB1 . 17310 1 1086 . 1 1 111 111 ASP HB3 H 1 2.998 0.01 . 2 . . . . 111 D HB2 . 17310 1 1087 . 1 1 111 111 ASP C C 13 175.434 0.02 . 1 . . . . 111 D C . 17310 1 1088 . 1 1 111 111 ASP CA C 13 54.498 0.02 . 1 . . . . 111 D CA . 17310 1 1089 . 1 1 111 111 ASP CB C 13 43.917 0.02 . 1 . . . . 111 D CB . 17310 1 1090 . 1 1 111 111 ASP N N 15 121.716 0.05 . 1 . . . . 111 D N . 17310 1 1091 . 1 1 112 112 THR H H 1 7.680 0.01 . 1 . . . . 112 T HN . 17310 1 1092 . 1 1 112 112 THR HA H 1 5.557 0.01 . 1 . . . . 112 T HA . 17310 1 1093 . 1 1 112 112 THR HB H 1 3.926 0.01 . 1 . . . . 112 T HB . 17310 1 1094 . 1 1 112 112 THR HG21 H 1 1.418 0.01 . 1 . . . . 112 T HG2* . 17310 1 1095 . 1 1 112 112 THR HG22 H 1 1.418 0.01 . 1 . . . . 112 T HG2* . 17310 1 1096 . 1 1 112 112 THR HG23 H 1 1.418 0.01 . 1 . . . . 112 T HG2* . 17310 1 1097 . 1 1 112 112 THR C C 13 172.100 0.02 . 1 . . . . 112 T C . 17310 1 1098 . 1 1 112 112 THR CA C 13 61.821 0.02 . 1 . . . . 112 T CA . 17310 1 1099 . 1 1 112 112 THR CB C 13 73.097 0.02 . 1 . . . . 112 T CB . 17310 1 1100 . 1 1 112 112 THR N N 15 117.390 0.05 . 1 . . . . 112 T N . 17310 1 1101 . 1 1 113 113 LEU H H 1 9.573 0.01 . 1 . . . . 113 L HN . 17310 1 1102 . 1 1 113 113 LEU HA H 1 5.061 0.01 . 1 . . . . 113 L HA . 17310 1 1103 . 1 1 113 113 LEU HB2 H 1 1.404 0.01 . 2 . . . . 113 L HB1 . 17310 1 1104 . 1 1 113 113 LEU HB3 H 1 1.887 0.01 . 2 . . . . 113 L HB2 . 17310 1 1105 . 1 1 113 113 LEU HG H 1 0.900 0.01 . 1 . . . . 113 L HG . 17310 1 1106 . 1 1 113 113 LEU HD11 H 1 -0.958 0.01 . 1 . . . . 113 L HD1* . 17310 1 1107 . 1 1 113 113 LEU HD12 H 1 -0.958 0.01 . 1 . . . . 113 L HD1* . 17310 1 1108 . 1 1 113 113 LEU HD13 H 1 -0.958 0.01 . 1 . . . . 113 L HD1* . 17310 1 1109 . 1 1 113 113 LEU HD21 H 1 0.300 0.01 . 1 . . . . 113 L HD2* . 17310 1 1110 . 1 1 113 113 LEU HD22 H 1 0.300 0.01 . 1 . . . . 113 L HD2* . 17310 1 1111 . 1 1 113 113 LEU HD23 H 1 0.300 0.01 . 1 . . . . 113 L HD2* . 17310 1 1112 . 1 1 113 113 LEU C C 13 174.409 0.02 . 1 . . . . 113 L C . 17310 1 1113 . 1 1 113 113 LEU CA C 13 53.420 0.02 . 1 . . . . 113 L CA . 17310 1 1114 . 1 1 113 113 LEU CB C 13 41.371 0.02 . 1 . . . . 113 L CB . 17310 1 1115 . 1 1 113 113 LEU N N 15 125.224 0.05 . 1 . . . . 113 L N . 17310 1 1116 . 1 1 114 114 LEU H H 1 9.403 0.01 . 1 . . . . 114 L HN . 17310 1 1117 . 1 1 114 114 LEU HA H 1 5.371 0.01 . 1 . . . . 114 L HA . 17310 1 1118 . 1 1 114 114 LEU HB2 H 1 1.673 0.01 . 2 . . . . 114 L HB1 . 17310 1 1119 . 1 1 114 114 LEU HB3 H 1 2.530 0.01 . 2 . . . . 114 L HB2 . 17310 1 1120 . 1 1 114 114 LEU HG H 1 1.790 0.01 . 1 . . . . 114 L HG . 17310 1 1121 . 1 1 114 114 LEU HD11 H 1 0.999 0.01 . 2 . . . . 114 L HD1* . 17310 1 1122 . 1 1 114 114 LEU HD12 H 1 0.999 0.01 . 2 . . . . 114 L HD1* . 17310 1 1123 . 1 1 114 114 LEU HD13 H 1 0.999 0.01 . 2 . . . . 114 L HD1* . 17310 1 1124 . 1 1 114 114 LEU HD21 H 1 1.069 0.01 . 2 . . . . 114 L HD2* . 17310 1 1125 . 1 1 114 114 LEU HD22 H 1 1.069 0.01 . 2 . . . . 114 L HD2* . 17310 1 1126 . 1 1 114 114 LEU HD23 H 1 1.069 0.01 . 2 . . . . 114 L HD2* . 17310 1 1127 . 1 1 114 114 LEU C C 13 174.475 0.02 . 1 . . . . 114 L C . 17310 1 1128 . 1 1 114 114 LEU CA C 13 54.154 0.02 . 1 . . . . 114 L CA . 17310 1 1129 . 1 1 114 114 LEU CB C 13 42.277 0.02 . 1 . . . . 114 L CB . 17310 1 1130 . 1 1 114 114 LEU N N 15 126.033 0.05 . 1 . . . . 114 L N . 17310 1 1131 . 1 1 115 115 VAL H H 1 7.987 0.01 . 1 . . . . 115 V HN . 17310 1 1132 . 1 1 115 115 VAL HA H 1 4.313 0.01 . 1 . . . . 115 V HA . 17310 1 1133 . 1 1 115 115 VAL HB H 1 0.885 0.01 . 1 . . . . 115 V HB . 17310 1 1134 . 1 1 115 115 VAL HG11 H 1 -0.029 0.01 . 1 . . . . 115 V HG1* . 17310 1 1135 . 1 1 115 115 VAL HG12 H 1 -0.029 0.01 . 1 . . . . 115 V HG1* . 17310 1 1136 . 1 1 115 115 VAL HG13 H 1 -0.029 0.01 . 1 . . . . 115 V HG1* . 17310 1 1137 . 1 1 115 115 VAL HG21 H 1 0.566 0.01 . 1 . . . . 115 V HG2* . 17310 1 1138 . 1 1 115 115 VAL HG22 H 1 0.566 0.01 . 1 . . . . 115 V HG2* . 17310 1 1139 . 1 1 115 115 VAL HG23 H 1 0.566 0.01 . 1 . . . . 115 V HG2* . 17310 1 1140 . 1 1 115 115 VAL C C 13 174.366 0.02 . 1 . . . . 115 V C . 17310 1 1141 . 1 1 115 115 VAL CA C 13 58.353 0.02 . 1 . . . . 115 V CA . 17310 1 1142 . 1 1 115 115 VAL CB C 13 34.106 0.02 . 1 . . . . 115 V CB . 17310 1 1143 . 1 1 115 115 VAL N N 15 121.716 0.05 . 1 . . . . 115 V N . 17310 1 1144 . 1 1 116 116 THR H H 1 8.505 0.01 . 1 . . . . 116 T HN . 17310 1 1145 . 1 1 116 116 THR HA H 1 4.841 0.01 . 1 . . . . 116 T HA . 17310 1 1146 . 1 1 116 116 THR HB H 1 4.044 0.01 . 1 . . . . 116 T HB . 17310 1 1147 . 1 1 116 116 THR HG21 H 1 0.560 0.01 . 1 . . . . 116 T HG2* . 17310 1 1148 . 1 1 116 116 THR HG22 H 1 0.560 0.01 . 1 . . . . 116 T HG2* . 17310 1 1149 . 1 1 116 116 THR HG23 H 1 0.560 0.01 . 1 . . . . 116 T HG2* . 17310 1 1150 . 1 1 116 116 THR C C 13 172.697 0.02 . 1 . . . . 116 T C . 17310 1 1151 . 1 1 116 116 THR CA C 13 59.933 0.02 . 1 . . . . 116 T CA . 17310 1 1152 . 1 1 116 116 THR CB C 13 68.661 0.02 . 1 . . . . 116 T CB . 17310 1 1153 . 1 1 116 116 THR N N 15 125.224 0.05 . 1 . . . . 116 T N . 17310 1 1154 . 1 1 117 117 ARG H H 1 9.181 0.01 . 1 . . . . 117 R HN . 17310 1 1155 . 1 1 117 117 ARG HA H 1 4.725 0.01 . 1 . . . . 117 R HA . 17310 1 1156 . 1 1 117 117 ARG HB2 H 1 1.376 0.01 . 2 . . . . 117 R HB1 . 17310 1 1157 . 1 1 117 117 ARG C C 13 176.027 0.02 . 1 . . . . 117 R C . 17310 1 1158 . 1 1 117 117 ARG CA C 13 54.202 0.02 . 1 . . . . 117 R CA . 17310 1 1159 . 1 1 117 117 ARG CB C 13 31.487 0.02 . 1 . . . . 117 R CB . 17310 1 1160 . 1 1 117 117 ARG N N 15 127.113 0.05 . 1 . . . . 117 R N . 17310 1 1161 . 1 1 118 118 LEU H H 1 9.184 0.01 . 1 . . . . 118 L HN . 17310 1 1162 . 1 1 118 118 LEU HA H 1 4.511 0.01 . 1 . . . . 118 L HA . 17310 1 1163 . 1 1 118 118 LEU HB2 H 1 1.067 0.01 . 2 . . . . 118 L HB1 . 17310 1 1164 . 1 1 118 118 LEU HB3 H 1 1.877 0.01 . 2 . . . . 118 L HB2 . 17310 1 1165 . 1 1 118 118 LEU HD11 H 1 -0.344 0.01 . 2 . . . . 118 L HD1* . 17310 1 1166 . 1 1 118 118 LEU HD12 H 1 -0.344 0.01 . 2 . . . . 118 L HD1* . 17310 1 1167 . 1 1 118 118 LEU HD13 H 1 -0.344 0.01 . 2 . . . . 118 L HD1* . 17310 1 1168 . 1 1 118 118 LEU HD21 H 1 -0.449 0.01 . 2 . . . . 118 L HD2* . 17310 1 1169 . 1 1 118 118 LEU HD22 H 1 -0.449 0.01 . 2 . . . . 118 L HD2* . 17310 1 1170 . 1 1 118 118 LEU HD23 H 1 -0.449 0.01 . 2 . . . . 118 L HD2* . 17310 1 1171 . 1 1 118 118 LEU C C 13 176.946 0.02 . 1 . . . . 118 L C . 17310 1 1172 . 1 1 118 118 LEU CA C 13 56.522 0.02 . 1 . . . . 118 L CA . 17310 1 1173 . 1 1 118 118 LEU CB C 13 42.121 0.02 . 1 . . . . 118 L CB . 17310 1 1174 . 1 1 118 118 LEU N N 15 130.264 0.05 . 1 . . . . 118 L N . 17310 1 1175 . 1 1 119 119 ALA H H 1 8.363 0.01 . 1 . . . . 119 A HN . 17310 1 1176 . 1 1 119 119 ALA HA H 1 4.061 0.01 . 1 . . . . 119 A HA . 17310 1 1177 . 1 1 119 119 ALA HB1 H 1 1.372 0.01 . 1 . . . . 119 A HB* . 17310 1 1178 . 1 1 119 119 ALA HB2 H 1 1.372 0.01 . 1 . . . . 119 A HB* . 17310 1 1179 . 1 1 119 119 ALA HB3 H 1 1.372 0.01 . 1 . . . . 119 A HB* . 17310 1 1180 . 1 1 119 119 ALA C C 13 179.891 0.02 . 1 . . . . 119 A C . 17310 1 1181 . 1 1 119 119 ALA CA C 13 53.587 0.02 . 1 . . . . 119 A CA . 17310 1 1182 . 1 1 119 119 ALA CB C 13 19.140 0.02 . 1 . . . . 119 A CB . 17310 1 1183 . 1 1 119 119 ALA N N 15 120.636 0.05 . 1 . . . . 119 A N . 17310 1 1184 . 1 1 120 120 GLY H H 1 8.124 0.01 . 1 . . . . 120 G HN . 17310 1 1185 . 1 1 120 120 GLY HA2 H 1 3.579 0.01 . 2 . . . . 120 G HA1 . 17310 1 1186 . 1 1 120 120 GLY HA3 H 1 4.221 0.01 . 2 . . . . 120 G HA2 . 17310 1 1187 . 1 1 120 120 GLY C C 13 170.592 0.02 . 1 . . . . 120 G C . 17310 1 1188 . 1 1 120 120 GLY CA C 13 44.172 0.02 . 1 . . . . 120 G CA . 17310 1 1189 . 1 1 120 120 GLY N N 15 103.635 0.05 . 1 . . . . 120 G N . 17310 1 1190 . 1 1 121 121 SER H H 1 7.629 0.01 . 1 . . . . 121 S HN . 17310 1 1191 . 1 1 121 121 SER HA H 1 5.064 0.01 . 1 . . . . 121 S HA . 17310 1 1192 . 1 1 121 121 SER HB2 H 1 3.583 0.01 . 2 . . . . 121 S HB1 . 17310 1 1193 . 1 1 121 121 SER HB3 H 1 3.559 0.01 . 2 . . . . 121 S HB2 . 17310 1 1194 . 1 1 121 121 SER C C 13 174.132 0.02 . 1 . . . . 121 S C . 17310 1 1195 . 1 1 121 121 SER CA C 13 56.158 0.02 . 1 . . . . 121 S CA . 17310 1 1196 . 1 1 121 121 SER CB C 13 64.306 0.02 . 1 . . . . 121 S CB . 17310 1 1197 . 1 1 121 121 SER N N 15 111.731 0.05 . 1 . . . . 121 S N . 17310 1 1198 . 1 1 122 122 PHE H H 1 9.713 0.01 . 1 . . . . 122 F HN . 17310 1 1199 . 1 1 122 122 PHE HA H 1 4.762 0.01 . 1 . . . . 122 F HA . 17310 1 1200 . 1 1 122 122 PHE HB2 H 1 2.882 0.01 . 2 . . . . 122 F HB1 . 17310 1 1201 . 1 1 122 122 PHE HB3 H 1 3.384 0.01 . 2 . . . . 122 F HB2 . 17310 1 1202 . 1 1 122 122 PHE HD1 H 1 7.529 0.01 . 3 . . . . 122 F HD* . 17310 1 1203 . 1 1 122 122 PHE HD2 H 1 7.529 0.01 . 3 . . . . 122 F HD* . 17310 1 1204 . 1 1 122 122 PHE HE1 H 1 7.200 0.01 . 3 . . . . 122 F HE* . 17310 1 1205 . 1 1 122 122 PHE HE2 H 1 7.200 0.01 . 3 . . . . 122 F HE* . 17310 1 1206 . 1 1 122 122 PHE HZ H 1 7.007 0.01 . 1 . . . . 122 F HZ . 17310 1 1207 . 1 1 122 122 PHE C C 13 173.710 0.02 . 1 . . . . 122 F C . 17310 1 1208 . 1 1 122 122 PHE CA C 13 56.694 0.02 . 1 . . . . 122 F CA . 17310 1 1209 . 1 1 122 122 PHE CB C 13 42.263 0.02 . 1 . . . . 122 F CB . 17310 1 1210 . 1 1 122 122 PHE N N 15 126.573 0.05 . 1 . . . . 122 F N . 17310 1 1211 . 1 1 123 123 GLU H H 1 8.269 0.01 . 1 . . . . 123 E HN . 17310 1 1212 . 1 1 123 123 GLU HA H 1 4.675 0.01 . 1 . . . . 123 E HA . 17310 1 1213 . 1 1 123 123 GLU HB2 H 1 2.007 0.01 . 2 . . . . 123 E HB1 . 17310 1 1214 . 1 1 123 123 GLU HG2 H 1 2.233 0.01 . 2 . . . . 123 E HG1 . 17310 1 1215 . 1 1 123 123 GLU C C 13 176.185 0.02 . 1 . . . . 123 E C . 17310 1 1216 . 1 1 123 123 GLU CA C 13 55.372 0.02 . 1 . . . . 123 E CA . 17310 1 1217 . 1 1 123 123 GLU CB C 13 30.819 0.02 . 1 . . . . 123 E CB . 17310 1 1218 . 1 1 123 123 GLU N N 15 119.287 0.05 . 1 . . . . 123 E N . 17310 1 1219 . 1 1 124 124 GLY H H 1 8.242 0.01 . 1 . . . . 124 G HN . 17310 1 1220 . 1 1 124 124 GLY HA2 H 1 4.101 0.01 . 2 . . . . 124 G HA2 . 17310 1 1221 . 1 1 124 124 GLY C C 13 171.846 0.02 . 1 . . . . 124 G C . 17310 1 1222 . 1 1 124 124 GLY CA C 13 46.181 0.02 . 1 . . . . 124 G CA . 17310 1 1223 . 1 1 124 124 GLY N N 15 108.223 0.05 . 1 . . . . 124 G N . 17310 1 1224 . 1 1 125 125 ASP H H 1 8.576 0.01 . 1 . . . . 125 D HN . 17310 1 1225 . 1 1 125 125 ASP HA H 1 5.004 0.01 . 1 . . . . 125 D HA . 17310 1 1226 . 1 1 125 125 ASP C C 13 176.364 0.02 . 1 . . . . 125 D C . 17310 1 1227 . 1 1 125 125 ASP CA C 13 53.085 0.02 . 1 . . . . 125 D CA . 17310 1 1228 . 1 1 125 125 ASP CB C 13 43.495 0.02 . 1 . . . . 125 D CB . 17310 1 1229 . 1 1 125 125 ASP N N 15 115.255 0.05 . 1 . . . . 125 D N . 17310 1 1230 . 1 1 126 126 THR H H 1 7.704 0.01 . 1 . . . . 126 T HN . 17310 1 1231 . 1 1 126 126 THR HA H 1 4.723 0.01 . 1 . . . . 126 T HA . 17310 1 1232 . 1 1 126 126 THR HB H 1 3.776 0.01 . 1 . . . . 126 T HB . 17310 1 1233 . 1 1 126 126 THR HG21 H 1 1.272 0.01 . 1 . . . . 126 T HG2* . 17310 1 1234 . 1 1 126 126 THR HG22 H 1 1.272 0.01 . 1 . . . . 126 T HG2* . 17310 1 1235 . 1 1 126 126 THR HG23 H 1 1.272 0.01 . 1 . . . . 126 T HG2* . 17310 1 1236 . 1 1 126 126 THR C C 13 172.446 0.02 . 1 . . . . 126 T C . 17310 1 1237 . 1 1 126 126 THR CA C 13 62.378 0.02 . 1 . . . . 126 T CA . 17310 1 1238 . 1 1 126 126 THR CB C 13 72.190 0.02 . 1 . . . . 126 T CB . 17310 1 1239 . 1 1 126 126 THR N N 15 116.858 0.05 . 1 . . . . 126 T N . 17310 1 1240 . 1 1 127 127 LYS H H 1 8.788 0.01 . 1 . . . . 127 K HN . 17310 1 1241 . 1 1 127 127 LYS HA H 1 5.126 0.01 . 1 . . . . 127 K HA . 17310 1 1242 . 1 1 127 127 LYS HB2 H 1 1.704 0.01 . 2 . . . . 127 K HB1 . 17310 1 1243 . 1 1 127 127 LYS HB3 H 1 1.919 0.01 . 2 . . . . 127 K HB2 . 17310 1 1244 . 1 1 127 127 LYS HG2 H 1 1.267 0.01 . 2 . . . . 127 K HG1 . 17310 1 1245 . 1 1 127 127 LYS C C 13 175.412 0.02 . 1 . . . . 127 K C . 17310 1 1246 . 1 1 127 127 LYS CA C 13 54.488 0.02 . 1 . . . . 127 K CA . 17310 1 1247 . 1 1 127 127 LYS CB C 13 35.273 0.02 . 1 . . . . 127 K CB . 17310 1 1248 . 1 1 127 127 LYS N N 15 127.922 0.05 . 1 . . . . 127 K N . 17310 1 1249 . 1 1 128 128 MET H H 1 8.933 0.01 . 1 . . . . 128 M HN . 17310 1 1250 . 1 1 128 128 MET HA H 1 4.130 0.01 . 1 . . . . 128 M HA . 17310 1 1251 . 1 1 128 128 MET HB2 H 1 1.367 0.01 . 2 . . . . 128 M HB1 . 17310 1 1252 . 1 1 128 128 MET HB3 H 1 1.964 0.01 . 2 . . . . 128 M HB2 . 17310 1 1253 . 1 1 128 128 MET HG2 H 1 1.414 0.01 . 2 . . . . 128 M HG2 . 17310 1 1254 . 1 1 128 128 MET HE1 H 1 -0.338 0.01 . 2 . . . . 128 M HE* . 17310 1 1255 . 1 1 128 128 MET HE2 H 1 -0.338 0.01 . 2 . . . . 128 M HE* . 17310 1 1256 . 1 1 128 128 MET HE3 H 1 -0.338 0.01 . 2 . . . . 128 M HE* . 17310 1 1257 . 1 1 128 128 MET C C 13 175.620 0.02 . 1 . . . . 128 M C . 17310 1 1258 . 1 1 128 128 MET CA C 13 54.267 0.02 . 1 . . . . 128 M CA . 17310 1 1259 . 1 1 128 128 MET CB C 13 29.885 0.02 . 1 . . . . 128 M CB . 17310 1 1260 . 1 1 128 128 MET N N 15 119.557 0.05 . 1 . . . . 128 M N . 17310 1 1261 . 1 1 129 129 ILE H H 1 7.155 0.01 . 1 . . . . 129 I HN . 17310 1 1262 . 1 1 129 129 ILE HA H 1 4.349 0.01 . 1 . . . . 129 I HA . 17310 1 1263 . 1 1 129 129 ILE HG12 H 1 1.290 0.01 . 2 . . . . 129 I HG11 . 17310 1 1264 . 1 1 129 129 ILE HG21 H 1 1.120 0.01 . 1 . . . . 129 I HG2* . 17310 1 1265 . 1 1 129 129 ILE HG22 H 1 1.120 0.01 . 1 . . . . 129 I HG2* . 17310 1 1266 . 1 1 129 129 ILE HG23 H 1 1.120 0.01 . 1 . . . . 129 I HG2* . 17310 1 1267 . 1 1 129 129 ILE HD11 H 1 0.770 0.01 . 1 . . . . 129 I HD1* . 17310 1 1268 . 1 1 129 129 ILE HD12 H 1 0.770 0.01 . 1 . . . . 129 I HD1* . 17310 1 1269 . 1 1 129 129 ILE HD13 H 1 0.770 0.01 . 1 . . . . 129 I HD1* . 17310 1 1270 . 1 1 129 129 ILE N N 15 117.403 0.05 . 1 . . . . 129 I N . 17310 1 1271 . 1 1 130 130 PRO HA H 1 4.492 0.01 . 1 . . . . 130 P HA . 17310 1 1272 . 1 1 130 130 PRO HB2 H 1 1.863 0.01 . 2 . . . . 130 P HB1 . 17310 1 1273 . 1 1 130 130 PRO HB3 H 1 2.313 0.01 . 2 . . . . 130 P HB2 . 17310 1 1274 . 1 1 130 130 PRO C C 13 176.239 0.02 . 1 . . . . 130 P C . 17310 1 1275 . 1 1 130 130 PRO CA C 13 63.121 0.02 . 1 . . . . 130 P CA . 17310 1 1276 . 1 1 130 130 PRO CB C 13 31.301 0.02 . 1 . . . . 130 P CB . 17310 1 1277 . 1 1 131 131 LEU H H 1 7.487 0.01 . 1 . . . . 131 L HN . 17310 1 1278 . 1 1 131 131 LEU HA H 1 4.351 0.01 . 1 . . . . 131 L HA . 17310 1 1279 . 1 1 131 131 LEU HB2 H 1 0.476 0.01 . 2 . . . . 131 L HB1 . 17310 1 1280 . 1 1 131 131 LEU HB3 H 1 0.226 0.01 . 2 . . . . 131 L HB2 . 17310 1 1281 . 1 1 131 131 LEU HD11 H 1 -0.030 0.01 . 1 . . . . 131 L HD1* . 17310 1 1282 . 1 1 131 131 LEU HD12 H 1 -0.030 0.01 . 1 . . . . 131 L HD1* . 17310 1 1283 . 1 1 131 131 LEU HD13 H 1 -0.030 0.01 . 1 . . . . 131 L HD1* . 17310 1 1284 . 1 1 131 131 LEU HD21 H 1 0.423 0.01 . 1 . . . . 131 L HD2* . 17310 1 1285 . 1 1 131 131 LEU HD22 H 1 0.423 0.01 . 1 . . . . 131 L HD2* . 17310 1 1286 . 1 1 131 131 LEU HD23 H 1 0.423 0.01 . 1 . . . . 131 L HD2* . 17310 1 1287 . 1 1 131 131 LEU C C 13 175.837 0.02 . 1 . . . . 131 L C . 17310 1 1288 . 1 1 131 131 LEU CB C 13 48.795 0.02 . 1 . . . . 131 L CB . 17310 1 1289 . 1 1 131 131 LEU N N 15 121.985 0.05 . 1 . . . . 131 L N . 17310 1 1290 . 1 1 132 132 ASN H H 1 8.849 0.01 . 1 . . . . 132 N HN . 17310 1 1291 . 1 1 132 132 ASN HA H 1 5.001 0.01 . 1 . . . . 132 N HA . 17310 1 1292 . 1 1 132 132 ASN HB2 H 1 2.733 0.01 . 2 . . . . 132 N HB1 . 17310 1 1293 . 1 1 132 132 ASN HB3 H 1 3.041 0.01 . 2 . . . . 132 N HB2 . 17310 1 1294 . 1 1 132 132 ASN HD21 H 1 6.884 0.01 . 2 . . . . 132 N HD21 . 17310 1 1295 . 1 1 132 132 ASN HD22 H 1 7.655 0.01 . 2 . . . . 132 N HD22 . 17310 1 1296 . 1 1 132 132 ASN C C 13 175.982 0.02 . 1 . . . . 132 N C . 17310 1 1297 . 1 1 132 132 ASN CA C 13 51.063 0.02 . 1 . . . . 132 N CA . 17310 1 1298 . 1 1 132 132 ASN CB C 13 35.547 0.02 . 1 . . . . 132 N CB . 17310 1 1299 . 1 1 132 132 ASN N N 15 119.287 0.05 . 1 . . . . 132 N N . 17310 1 1300 . 1 1 132 132 ASN ND2 N 15 112.540 0.05 . 1 . . . . 132 N ND2 . 17310 1 1301 . 1 1 133 133 TRP H H 1 7.781 0.01 . 1 . . . . 133 W HN . 17310 1 1302 . 1 1 133 133 TRP HA H 1 3.786 0.01 . 1 . . . . 133 W HA . 17310 1 1303 . 1 1 133 133 TRP HB2 H 1 3.210 0.01 . 2 . . . . 133 W HB1 . 17310 1 1304 . 1 1 133 133 TRP HB3 H 1 2.972 0.01 . 2 . . . . 133 W HB2 . 17310 1 1305 . 1 1 133 133 TRP HD1 H 1 7.430 0.01 . 1 . . . . 133 W HD1 . 17310 1 1306 . 1 1 133 133 TRP HE3 H 1 5.714 0.01 . 1 . . . . 133 W HE3 . 17310 1 1307 . 1 1 133 133 TRP HZ2 H 1 7.606 0.01 . 1 . . . . 133 W HZ2 . 17310 1 1308 . 1 1 133 133 TRP HZ3 H 1 4.536 0.01 . 1 . . . . 133 W HZ3 . 17310 1 1309 . 1 1 133 133 TRP HH2 H 1 6.624 0.01 . 1 . . . . 133 W HH2 . 17310 1 1310 . 1 1 133 133 TRP C C 13 177.485 0.02 . 1 . . . . 133 W C . 17310 1 1311 . 1 1 133 133 TRP CA C 13 61.075 0.02 . 1 . . . . 133 W CA . 17310 1 1312 . 1 1 133 133 TRP CB C 13 28.347 0.02 . 1 . . . . 133 W CB . 17310 1 1313 . 1 1 133 133 TRP N N 15 123.874 0.05 . 1 . . . . 133 W N . 17310 1 1314 . 1 1 134 134 ASP H H 1 8.278 0.01 . 1 . . . . 134 D HN . 17310 1 1315 . 1 1 134 134 ASP HA H 1 4.780 0.01 . 1 . . . . 134 D HA . 17310 1 1316 . 1 1 134 134 ASP HB2 H 1 2.762 0.01 . 2 . . . . 134 D HB1 . 17310 1 1317 . 1 1 134 134 ASP HB3 H 1 2.862 0.01 . 2 . . . . 134 D HB2 . 17310 1 1318 . 1 1 134 134 ASP C C 13 176.728 0.02 . 1 . . . . 134 D C . 17310 1 1319 . 1 1 134 134 ASP CA C 13 56.213 0.02 . 1 . . . . 134 D CA . 17310 1 1320 . 1 1 134 134 ASP CB C 13 40.270 0.02 . 1 . . . . 134 D CB . 17310 1 1321 . 1 1 134 134 ASP N N 15 115.509 0.05 . 1 . . . . 134 D N . 17310 1 1322 . 1 1 135 135 ASP H H 1 8.021 0.01 . 1 . . . . 135 D HN . 17310 1 1323 . 1 1 135 135 ASP HA H 1 4.760 0.01 . 1 . . . . 135 D HA . 17310 1 1324 . 1 1 135 135 ASP HB2 H 1 2.531 0.01 . 2 . . . . 135 D HB1 . 17310 1 1325 . 1 1 135 135 ASP HB3 H 1 2.745 0.01 . 2 . . . . 135 D HB2 . 17310 1 1326 . 1 1 135 135 ASP C C 13 174.611 0.02 . 1 . . . . 135 D C . 17310 1 1327 . 1 1 135 135 ASP CA C 13 54.519 0.02 . 1 . . . . 135 D CA . 17310 1 1328 . 1 1 135 135 ASP CB C 13 40.583 0.02 . 1 . . . . 135 D CB . 17310 1 1329 . 1 1 135 135 ASP N N 15 117.668 0.05 . 1 . . . . 135 D N . 17310 1 1330 . 1 1 136 136 PHE H H 1 8.338 0.01 . 1 . . . . 136 F HN . 17310 1 1331 . 1 1 136 136 PHE HA H 1 5.199 0.01 . 1 . . . . 136 F HA . 17310 1 1332 . 1 1 136 136 PHE HB2 H 1 3.269 0.01 . 2 . . . . 136 F HB1 . 17310 1 1333 . 1 1 136 136 PHE HB3 H 1 3.320 0.01 . 2 . . . . 136 F HB2 . 17310 1 1334 . 1 1 136 136 PHE HD1 H 1 6.970 0.01 . 3 . . . . 136 F HD* . 17310 1 1335 . 1 1 136 136 PHE HD2 H 1 6.970 0.01 . 3 . . . . 136 F HD* . 17310 1 1336 . 1 1 136 136 PHE HE1 H 1 6.877 0.01 . 3 . . . . 136 F HE* . 17310 1 1337 . 1 1 136 136 PHE HE2 H 1 6.877 0.01 . 3 . . . . 136 F HE* . 17310 1 1338 . 1 1 136 136 PHE C C 13 173.811 0.02 . 1 . . . . 136 F C . 17310 1 1339 . 1 1 136 136 PHE CA C 13 57.057 0.02 . 1 . . . . 136 F CA . 17310 1 1340 . 1 1 136 136 PHE CB C 13 44.578 0.02 . 1 . . . . 136 F CB . 17310 1 1341 . 1 1 136 136 PHE N N 15 118.747 0.05 . 1 . . . . 136 F N . 17310 1 1342 . 1 1 137 137 THR H H 1 9.381 0.01 . 1 . . . . 137 T HN . 17310 1 1343 . 1 1 137 137 THR HA H 1 4.879 0.01 . 1 . . . . 137 T HA . 17310 1 1344 . 1 1 137 137 THR HB H 1 3.987 0.01 . 1 . . . . 137 T HB . 17310 1 1345 . 1 1 137 137 THR HG21 H 1 1.211 0.01 . 1 . . . . 137 T HG2* . 17310 1 1346 . 1 1 137 137 THR HG22 H 1 1.211 0.01 . 1 . . . . 137 T HG2* . 17310 1 1347 . 1 1 137 137 THR HG23 H 1 1.211 0.01 . 1 . . . . 137 T HG2* . 17310 1 1348 . 1 1 137 137 THR C C 13 173.016 0.02 . 1 . . . . 137 T C . 17310 1 1349 . 1 1 137 137 THR CA C 13 60.381 0.02 . 1 . . . . 137 T CA . 17310 1 1350 . 1 1 137 137 THR CB C 13 71.150 0.02 . 1 . . . . 137 T CB . 17310 1 1351 . 1 1 137 137 THR N N 15 115.239 0.05 . 1 . . . . 137 T N . 17310 1 1352 . 1 1 138 138 LYS H H 1 8.581 0.01 . 1 . . . . 138 K HN . 17310 1 1353 . 1 1 138 138 LYS HA H 1 3.600 0.01 . 1 . . . . 138 K HA . 17310 1 1354 . 1 1 138 138 LYS HB2 H 1 -0.755 0.01 . 2 . . . . 138 K HB1 . 17310 1 1355 . 1 1 138 138 LYS HB3 H 1 1.114 0.01 . 2 . . . . 138 K HB2 . 17310 1 1356 . 1 1 138 138 LYS HG2 H 1 0.084 0.01 . 2 . . . . 138 K HG1 . 17310 1 1357 . 1 1 138 138 LYS HG3 H 1 0.575 0.01 . 2 . . . . 138 K HG2 . 17310 1 1358 . 1 1 138 138 LYS HD3 H 1 0.079 0.01 . 2 . . . . 138 K HD3 . 17310 1 1359 . 1 1 138 138 LYS HE2 H 1 2.619 0.01 . 2 . . . . 138 K HE2 . 17310 1 1360 . 1 1 138 138 LYS HE3 H 1 2.517 0.01 . 2 . . . . 138 K HE3 . 17310 1 1361 . 1 1 138 138 LYS C C 13 176.215 0.02 . 1 . . . . 138 K C . 17310 1 1362 . 1 1 138 138 LYS CA C 13 56.894 0.02 . 1 . . . . 138 K CA . 17310 1 1363 . 1 1 138 138 LYS CB C 13 29.443 0.02 . 1 . . . . 138 K CB . 17310 1 1364 . 1 1 138 138 LYS N N 15 131.430 0.05 . 1 . . . . 138 K N . 17310 1 1365 . 1 1 139 139 VAL H H 1 9.132 0.01 . 1 . . . . 139 V HN . 17310 1 1366 . 1 1 139 139 VAL HA H 1 4.238 0.01 . 1 . . . . 139 V HA . 17310 1 1367 . 1 1 139 139 VAL HB H 1 2.142 0.01 . 1 . . . . 139 V HB . 17310 1 1368 . 1 1 139 139 VAL HG11 H 1 0.916 0.01 . 2 . . . . 139 V HG1* . 17310 1 1369 . 1 1 139 139 VAL HG12 H 1 0.916 0.01 . 2 . . . . 139 V HG1* . 17310 1 1370 . 1 1 139 139 VAL HG13 H 1 0.916 0.01 . 2 . . . . 139 V HG1* . 17310 1 1371 . 1 1 139 139 VAL HG21 H 1 0.925 0.01 . 2 . . . . 139 V HG2* . 17310 1 1372 . 1 1 139 139 VAL HG22 H 1 0.925 0.01 . 2 . . . . 139 V HG2* . 17310 1 1373 . 1 1 139 139 VAL HG23 H 1 0.925 0.01 . 2 . . . . 139 V HG2* . 17310 1 1374 . 1 1 139 139 VAL C C 13 176.182 0.02 . 1 . . . . 139 V C . 17310 1 1375 . 1 1 139 139 VAL CA C 13 62.368 0.02 . 1 . . . . 139 V CA . 17310 1 1376 . 1 1 139 139 VAL CB C 13 32.548 0.02 . 1 . . . . 139 V CB . 17310 1 1377 . 1 1 139 139 VAL N N 15 126.033 0.05 . 1 . . . . 139 V N . 17310 1 1378 . 1 1 140 140 SER H H 1 7.516 0.01 . 1 . . . . 140 S HN . 17310 1 1379 . 1 1 140 140 SER HA H 1 4.633 0.01 . 1 . . . . 140 S HA . 17310 1 1380 . 1 1 140 140 SER HB2 H 1 3.699 0.01 . 2 . . . . 140 S HB1 . 17310 1 1381 . 1 1 140 140 SER HB3 H 1 3.833 0.01 . 2 . . . . 140 S HB2 . 17310 1 1382 . 1 1 140 140 SER C C 13 172.495 0.02 . 1 . . . . 140 S C . 17310 1 1383 . 1 1 140 140 SER CA C 13 57.629 0.02 . 1 . . . . 140 S CA . 17310 1 1384 . 1 1 140 140 SER CB C 13 65.017 0.02 . 1 . . . . 140 S CB . 17310 1 1385 . 1 1 140 140 SER N N 15 112.810 0.05 . 1 . . . . 140 S N . 17310 1 1386 . 1 1 141 141 SER H H 1 8.094 0.01 . 1 . . . . 141 S HN . 17310 1 1387 . 1 1 141 141 SER HA H 1 5.285 0.01 . 1 . . . . 141 S HA . 17310 1 1388 . 1 1 141 141 SER HB2 H 1 3.610 0.01 . 2 . . . . 141 S HB1 . 17310 1 1389 . 1 1 141 141 SER HB3 H 1 3.465 0.01 . 2 . . . . 141 S HB2 . 17310 1 1390 . 1 1 141 141 SER C C 13 173.241 0.02 . 1 . . . . 141 S C . 17310 1 1391 . 1 1 141 141 SER CA C 13 57.416 0.02 . 1 . . . . 141 S CA . 17310 1 1392 . 1 1 141 141 SER CB C 13 64.328 0.02 . 1 . . . . 141 S CB . 17310 1 1393 . 1 1 141 141 SER N N 15 115.239 0.05 . 1 . . . . 141 S N . 17310 1 1394 . 1 1 142 142 ARG H H 1 8.520 0.01 . 1 . . . . 142 R HN . 17310 1 1395 . 1 1 142 142 ARG HA H 1 4.757 0.01 . 1 . . . . 142 R HA . 17310 1 1396 . 1 1 142 142 ARG HB2 H 1 1.856 0.01 . 2 . . . . 142 R HB1 . 17310 1 1397 . 1 1 142 142 ARG HG2 H 1 1.633 0.01 . 2 . . . . 142 R HG2 . 17310 1 1398 . 1 1 142 142 ARG C C 13 174.050 0.02 . 1 . . . . 142 R C . 17310 1 1399 . 1 1 142 142 ARG CA C 13 55.675 0.02 . 1 . . . . 142 R CA . 17310 1 1400 . 1 1 142 142 ARG CB C 13 33.274 0.02 . 1 . . . . 142 R CB . 17310 1 1401 . 1 1 142 142 ARG N N 15 125.763 0.05 . 1 . . . . 142 R N . 17310 1 1402 . 1 1 143 143 THR H H 1 9.201 0.01 . 1 . . . . 143 T HN . 17310 1 1403 . 1 1 143 143 THR HA H 1 4.729 0.01 . 1 . . . . 143 T HA . 17310 1 1404 . 1 1 143 143 THR HB H 1 3.784 0.01 . 1 . . . . 143 T HB . 17310 1 1405 . 1 1 143 143 THR HG21 H 1 0.872 0.01 . 1 . . . . 143 T HG2* . 17310 1 1406 . 1 1 143 143 THR HG22 H 1 0.872 0.01 . 1 . . . . 143 T HG2* . 17310 1 1407 . 1 1 143 143 THR HG23 H 1 0.872 0.01 . 1 . . . . 143 T HG2* . 17310 1 1408 . 1 1 143 143 THR C C 13 173.233 0.02 . 1 . . . . 143 T C . 17310 1 1409 . 1 1 143 143 THR CA C 13 62.562 0.02 . 1 . . . . 143 T CA . 17310 1 1410 . 1 1 143 143 THR CB C 13 70.178 0.02 . 1 . . . . 143 T CB . 17310 1 1411 . 1 1 143 143 THR N N 15 124.414 0.05 . 1 . . . . 143 T N . 17310 1 1412 . 1 1 144 144 VAL H H 1 9.100 0.01 . 1 . . . . 144 V HN . 17310 1 1413 . 1 1 144 144 VAL HA H 1 3.985 0.01 . 1 . . . . 144 V HA . 17310 1 1414 . 1 1 144 144 VAL HB H 1 0.607 0.01 . 1 . . . . 144 V HB . 17310 1 1415 . 1 1 144 144 VAL HG11 H 1 0.841 0.01 . 2 . . . . 144 V HG1* . 17310 1 1416 . 1 1 144 144 VAL HG12 H 1 0.841 0.01 . 2 . . . . 144 V HG1* . 17310 1 1417 . 1 1 144 144 VAL HG13 H 1 0.841 0.01 . 2 . . . . 144 V HG1* . 17310 1 1418 . 1 1 144 144 VAL HG21 H 1 0.904 0.01 . 2 . . . . 144 V HG2* . 17310 1 1419 . 1 1 144 144 VAL HG22 H 1 0.904 0.01 . 2 . . . . 144 V HG2* . 17310 1 1420 . 1 1 144 144 VAL HG23 H 1 0.904 0.01 . 2 . . . . 144 V HG2* . 17310 1 1421 . 1 1 144 144 VAL C C 13 176.854 0.02 . 1 . . . . 144 V C . 17310 1 1422 . 1 1 144 144 VAL CA C 13 57.511 0.02 . 1 . . . . 144 V CA . 17310 1 1423 . 1 1 144 144 VAL CB C 13 32.875 0.02 . 1 . . . . 144 V CB . 17310 1 1424 . 1 1 144 144 VAL N N 15 130.081 0.05 . 1 . . . . 144 V N . 17310 1 1425 . 1 1 145 145 GLU H H 1 8.520 0.01 . 1 . . . . 145 E HN . 17310 1 1426 . 1 1 145 145 GLU HA H 1 4.481 0.01 . 1 . . . . 145 E HA . 17310 1 1427 . 1 1 145 145 GLU HB2 H 1 1.896 0.01 . 2 . . . . 145 E HB1 . 17310 1 1428 . 1 1 145 145 GLU HB3 H 1 1.851 0.01 . 2 . . . . 145 E HB2 . 17310 1 1429 . 1 1 145 145 GLU HG2 H 1 2.210 0.01 . 2 . . . . 145 E HG2 . 17310 1 1430 . 1 1 145 145 GLU C C 13 175.251 0.02 . 1 . . . . 145 E C . 17310 1 1431 . 1 1 145 145 GLU CA C 13 55.923 0.02 . 1 . . . . 145 E CA . 17310 1 1432 . 1 1 145 145 GLU CB C 13 30.216 0.02 . 1 . . . . 145 E CB . 17310 1 1433 . 1 1 145 145 GLU N N 15 126.573 0.05 . 1 . . . . 145 E N . 17310 1 1434 . 1 1 146 146 ASP H H 1 8.200 0.01 . 1 . . . . 146 D HN . 17310 1 1435 . 1 1 146 146 ASP HA H 1 4.868 0.01 . 1 . . . . 146 D HA . 17310 1 1436 . 1 1 146 146 ASP HB2 H 1 2.005 0.01 . 2 . . . . 146 D HB1 . 17310 1 1437 . 1 1 146 146 ASP HB3 H 1 3.116 0.01 . 2 . . . . 146 D HB2 . 17310 1 1438 . 1 1 146 146 ASP C C 13 174.241 0.02 . 1 . . . . 146 D C . 17310 1 1439 . 1 1 146 146 ASP CA C 13 52.251 0.02 . 1 . . . . 146 D CA . 17310 1 1440 . 1 1 146 146 ASP CB C 13 46.633 0.02 . 1 . . . . 146 D CB . 17310 1 1441 . 1 1 146 146 ASP N N 15 126.303 0.05 . 1 . . . . 146 D N . 17310 1 1442 . 1 1 147 147 THR H H 1 7.914 0.01 . 1 . . . . 147 T HN . 17310 1 1443 . 1 1 147 147 THR HA H 1 3.909 0.01 . 1 . . . . 147 T HA . 17310 1 1444 . 1 1 147 147 THR HB H 1 4.148 0.01 . 1 . . . . 147 T HB . 17310 1 1445 . 1 1 147 147 THR HG21 H 1 1.288 0.01 . 1 . . . . 147 T HG2* . 17310 1 1446 . 1 1 147 147 THR HG22 H 1 1.288 0.01 . 1 . . . . 147 T HG2* . 17310 1 1447 . 1 1 147 147 THR HG23 H 1 1.288 0.01 . 1 . . . . 147 T HG2* . 17310 1 1448 . 1 1 147 147 THR C C 13 175.443 0.02 . 1 . . . . 147 T C . 17310 1 1449 . 1 1 147 147 THR CA C 13 65.129 0.02 . 1 . . . . 147 T CA . 17310 1 1450 . 1 1 147 147 THR CB C 13 68.594 0.02 . 1 . . . . 147 T CB . 17310 1 1451 . 1 1 147 147 THR N N 15 117.937 0.05 . 1 . . . . 147 T N . 17310 1 1452 . 1 1 148 148 ASN H H 1 9.843 0.01 . 1 . . . . 148 N HN . 17310 1 1453 . 1 1 148 148 ASN HA H 1 5.128 0.01 . 1 . . . . 148 N HA . 17310 1 1454 . 1 1 148 148 ASN HB2 H 1 3.366 0.01 . 2 . . . . 148 N HB1 . 17310 1 1455 . 1 1 148 148 ASN HB3 H 1 2.852 0.01 . 2 . . . . 148 N HB2 . 17310 1 1456 . 1 1 148 148 ASN HD21 H 1 7.194 0.01 . 2 . . . . 148 N HD21 . 17310 1 1457 . 1 1 148 148 ASN HD22 H 1 7.848 0.01 . 2 . . . . 148 N HD22 . 17310 1 1458 . 1 1 148 148 ASN N N 15 122.255 0.05 . 1 . . . . 148 N N . 17310 1 1459 . 1 1 148 148 ASN ND2 N 15 110.651 0.05 . 1 . . . . 148 N ND2 . 17310 1 1460 . 1 1 149 149 PRO HA H 1 4.340 0.01 . 1 . . . . 149 P HA . 17310 1 1461 . 1 1 149 149 PRO HB2 H 1 1.985 0.01 . 2 . . . . 149 P HB1 . 17310 1 1462 . 1 1 149 149 PRO HB3 H 1 2.428 0.01 . 2 . . . . 149 P HB2 . 17310 1 1463 . 1 1 149 149 PRO HG2 H 1 2.073 0.01 . 2 . . . . 149 P HG1 . 17310 1 1464 . 1 1 149 149 PRO HD2 H 1 3.950 0.01 . 2 . . . . 149 P HD2 . 17310 1 1465 . 1 1 149 149 PRO HD3 H 1 4.142 0.01 . 2 . . . . 149 P HD3 . 17310 1 1466 . 1 1 149 149 PRO C C 13 179.026 0.02 . 1 . . . . 149 P C . 17310 1 1467 . 1 1 149 149 PRO CA C 13 64.191 0.02 . 1 . . . . 149 P CA . 17310 1 1468 . 1 1 149 149 PRO CB C 13 31.708 0.02 . 1 . . . . 149 P CB . 17310 1 1469 . 1 1 150 150 ALA H H 1 7.716 0.01 . 1 . . . . 150 A HN . 17310 1 1470 . 1 1 150 150 ALA HA H 1 3.969 0.01 . 1 . . . . 150 A HA . 17310 1 1471 . 1 1 150 150 ALA HB1 H 1 1.389 0.01 . 1 . . . . 150 A HB* . 17310 1 1472 . 1 1 150 150 ALA HB2 H 1 1.389 0.01 . 1 . . . . 150 A HB* . 17310 1 1473 . 1 1 150 150 ALA HB3 H 1 1.389 0.01 . 1 . . . . 150 A HB* . 17310 1 1474 . 1 1 150 150 ALA C C 13 177.694 0.02 . 1 . . . . 150 A C . 17310 1 1475 . 1 1 150 150 ALA CA C 13 53.846 0.02 . 1 . . . . 150 A CA . 17310 1 1476 . 1 1 150 150 ALA CB C 13 19.106 0.02 . 1 . . . . 150 A CB . 17310 1 1477 . 1 1 150 150 ALA N N 15 119.287 0.05 . 1 . . . . 150 A N . 17310 1 1478 . 1 1 151 151 LEU H H 1 8.167 0.01 . 1 . . . . 151 L HN . 17310 1 1479 . 1 1 151 151 LEU HA H 1 4.352 0.01 . 1 . . . . 151 L HA . 17310 1 1480 . 1 1 151 151 LEU HB2 H 1 1.743 0.01 . 2 . . . . 151 L HB1 . 17310 1 1481 . 1 1 151 151 LEU HG H 1 1.607 0.01 . 1 . . . . 151 L HG . 17310 1 1482 . 1 1 151 151 LEU HD11 H 1 1.151 0.01 . 1 . . . . 151 L HD1* . 17310 1 1483 . 1 1 151 151 LEU HD12 H 1 1.151 0.01 . 1 . . . . 151 L HD1* . 17310 1 1484 . 1 1 151 151 LEU HD13 H 1 1.151 0.01 . 1 . . . . 151 L HD1* . 17310 1 1485 . 1 1 151 151 LEU HD21 H 1 0.827 0.01 . 1 . . . . 151 L HD2* . 17310 1 1486 . 1 1 151 151 LEU HD22 H 1 0.827 0.01 . 1 . . . . 151 L HD2* . 17310 1 1487 . 1 1 151 151 LEU HD23 H 1 0.827 0.01 . 1 . . . . 151 L HD2* . 17310 1 1488 . 1 1 151 151 LEU C C 13 178.967 0.02 . 1 . . . . 151 L C . 17310 1 1489 . 1 1 151 151 LEU CA C 13 53.349 0.02 . 1 . . . . 151 L CA . 17310 1 1490 . 1 1 151 151 LEU CB C 13 41.207 0.02 . 1 . . . . 151 L CB . 17310 1 1491 . 1 1 151 151 LEU N N 15 112.540 0.05 . 1 . . . . 151 L N . 17310 1 1492 . 1 1 152 152 THR H H 1 7.434 0.01 . 1 . . . . 152 T HN . 17310 1 1493 . 1 1 152 152 THR HA H 1 4.301 0.01 . 1 . . . . 152 T HA . 17310 1 1494 . 1 1 152 152 THR HB H 1 4.220 0.01 . 1 . . . . 152 T HB . 17310 1 1495 . 1 1 152 152 THR HG21 H 1 1.119 0.01 . 1 . . . . 152 T HG2* . 17310 1 1496 . 1 1 152 152 THR HG22 H 1 1.119 0.01 . 1 . . . . 152 T HG2* . 17310 1 1497 . 1 1 152 152 THR HG23 H 1 1.119 0.01 . 1 . . . . 152 T HG2* . 17310 1 1498 . 1 1 152 152 THR C C 13 172.071 0.02 . 1 . . . . 152 T C . 17310 1 1499 . 1 1 152 152 THR CA C 13 64.796 0.02 . 1 . . . . 152 T CA . 17310 1 1500 . 1 1 152 152 THR CB C 13 68.822 0.02 . 1 . . . . 152 T CB . 17310 1 1501 . 1 1 152 152 THR N N 15 124.954 0.05 . 1 . . . . 152 T N . 17310 1 1502 . 1 1 153 153 HIS H H 1 8.558 0.01 . 1 . . . . 153 H HN . 17310 1 1503 . 1 1 153 153 HIS HA H 1 5.710 0.01 . 1 . . . . 153 H HA . 17310 1 1504 . 1 1 153 153 HIS HB2 H 1 2.673 0.01 . 2 . . . . 153 H HB1 . 17310 1 1505 . 1 1 153 153 HIS HB3 H 1 2.110 0.01 . 2 . . . . 153 H HB2 . 17310 1 1506 . 1 1 153 153 HIS HD2 H 1 5.971 0.01 . 1 . . . . 153 H HD2 . 17310 1 1507 . 1 1 153 153 HIS HE1 H 1 9.485 0.01 . 1 . . . . 153 H HE1 . 17310 1 1508 . 1 1 153 153 HIS C C 13 171.328 0.02 . 1 . . . . 153 H C . 17310 1 1509 . 1 1 153 153 HIS CA C 13 52.643 0.02 . 1 . . . . 153 H CA . 17310 1 1510 . 1 1 153 153 HIS CB C 13 30.425 0.02 . 1 . . . . 153 H CB . 17310 1 1511 . 1 1 153 153 HIS N N 15 120.096 0.05 . 1 . . . . 153 H N . 17310 1 1512 . 1 1 154 154 THR H H 1 8.571 0.01 . 1 . . . . 154 T HN . 17310 1 1513 . 1 1 154 154 THR HA H 1 5.017 0.01 . 1 . . . . 154 T HA . 17310 1 1514 . 1 1 154 154 THR HB H 1 3.713 0.01 . 1 . . . . 154 T HB . 17310 1 1515 . 1 1 154 154 THR HG21 H 1 1.035 0.01 . 1 . . . . 154 T HG2* . 17310 1 1516 . 1 1 154 154 THR HG22 H 1 1.035 0.01 . 1 . . . . 154 T HG2* . 17310 1 1517 . 1 1 154 154 THR HG23 H 1 1.035 0.01 . 1 . . . . 154 T HG2* . 17310 1 1518 . 1 1 154 154 THR C C 13 173.100 0.02 . 1 . . . . 154 T C . 17310 1 1519 . 1 1 154 154 THR CA C 13 60.187 0.02 . 1 . . . . 154 T CA . 17310 1 1520 . 1 1 154 154 THR CB C 13 71.355 0.02 . 1 . . . . 154 T CB . 17310 1 1521 . 1 1 154 154 THR N N 15 116.588 0.05 . 1 . . . . 154 T N . 17310 1 1522 . 1 1 155 155 TYR H H 1 9.066 0.01 . 1 . . . . 155 Y HN . 17310 1 1523 . 1 1 155 155 TYR HA H 1 5.027 0.01 . 1 . . . . 155 Y HA . 17310 1 1524 . 1 1 155 155 TYR HB2 H 1 2.578 0.01 . 2 . . . . 155 Y HB1 . 17310 1 1525 . 1 1 155 155 TYR HB3 H 1 2.832 0.01 . 2 . . . . 155 Y HB2 . 17310 1 1526 . 1 1 155 155 TYR HD1 H 1 6.538 0.01 . 3 . . . . 155 Y HD* . 17310 1 1527 . 1 1 155 155 TYR HD2 H 1 6.538 0.01 . 3 . . . . 155 Y HD* . 17310 1 1528 . 1 1 155 155 TYR HE1 H 1 6.532 0.01 . 3 . . . . 155 Y HE* . 17310 1 1529 . 1 1 155 155 TYR HE2 H 1 6.532 0.01 . 3 . . . . 155 Y HE* . 17310 1 1530 . 1 1 155 155 TYR C C 13 176.624 0.02 . 1 . . . . 155 Y C . 17310 1 1531 . 1 1 155 155 TYR CA C 13 57.168 0.02 . 1 . . . . 155 Y CA . 17310 1 1532 . 1 1 155 155 TYR CB C 13 38.764 0.02 . 1 . . . . 155 Y CB . 17310 1 1533 . 1 1 155 155 TYR N N 15 125.224 0.05 . 1 . . . . 155 Y N . 17310 1 1534 . 1 1 156 156 GLU H H 1 9.602 0.01 . 1 . . . . 156 E HN . 17310 1 1535 . 1 1 156 156 GLU HA H 1 5.310 0.01 . 1 . . . . 156 E HA . 17310 1 1536 . 1 1 156 156 GLU HB2 H 1 2.006 0.01 . 2 . . . . 156 E HB1 . 17310 1 1537 . 1 1 156 156 GLU HB3 H 1 2.365 0.01 . 2 . . . . 156 E HB2 . 17310 1 1538 . 1 1 156 156 GLU HG2 H 1 2.118 0.01 . 2 . . . . 156 E HG1 . 17310 1 1539 . 1 1 156 156 GLU HG3 H 1 2.281 0.01 . 2 . . . . 156 E HG2 . 17310 1 1540 . 1 1 156 156 GLU C C 13 172.604 0.02 . 1 . . . . 156 E C . 17310 1 1541 . 1 1 156 156 GLU N N 15 123.874 0.05 . 1 . . . . 156 E N . 17310 1 1542 . 1 1 157 157 VAL H H 1 8.054 0.01 . 1 . . . . 157 V HN . 17310 1 1543 . 1 1 157 157 VAL HA H 1 5.276 0.01 . 1 . . . . 157 V HA . 17310 1 1544 . 1 1 157 157 VAL HG11 H 1 0.948 0.01 . 2 . . . . 157 V HG1* . 17310 1 1545 . 1 1 157 157 VAL HG12 H 1 0.948 0.01 . 2 . . . . 157 V HG1* . 17310 1 1546 . 1 1 157 157 VAL HG13 H 1 0.948 0.01 . 2 . . . . 157 V HG1* . 17310 1 1547 . 1 1 157 157 VAL HG21 H 1 0.938 0.01 . 2 . . . . 157 V HG2* . 17310 1 1548 . 1 1 157 157 VAL HG22 H 1 0.938 0.01 . 2 . . . . 157 V HG2* . 17310 1 1549 . 1 1 157 157 VAL HG23 H 1 0.938 0.01 . 2 . . . . 157 V HG2* . 17310 1 1550 . 1 1 157 157 VAL C C 13 175.213 0.02 . 1 . . . . 157 V C . 17310 1 1551 . 1 1 157 157 VAL CA C 13 61.756 0.02 . 1 . . . . 157 V CA . 17310 1 1552 . 1 1 157 157 VAL CB C 13 33.623 0.02 . 1 . . . . 157 V CB . 17310 1 1553 . 1 1 157 157 VAL N N 15 122.795 0.05 . 1 . . . . 157 V N . 17310 1 1554 . 1 1 158 158 TRP H H 1 9.925 0.01 . 1 . . . . 158 W HN . 17310 1 1555 . 1 1 158 158 TRP HA H 1 5.902 0.01 . 1 . . . . 158 W HA . 17310 1 1556 . 1 1 158 158 TRP HB2 H 1 3.112 0.01 . 2 . . . . 158 W HB1 . 17310 1 1557 . 1 1 158 158 TRP HB3 H 1 3.436 0.01 . 2 . . . . 158 W HB2 . 17310 1 1558 . 1 1 158 158 TRP HD1 H 1 7.071 0.01 . 1 . . . . 158 W HD1 . 17310 1 1559 . 1 1 158 158 TRP HE3 H 1 7.392 0.01 . 1 . . . . 158 W HE3 . 17310 1 1560 . 1 1 158 158 TRP HZ2 H 1 7.236 0.01 . 1 . . . . 158 W HZ2 . 17310 1 1561 . 1 1 158 158 TRP HZ3 H 1 7.437 0.01 . 1 . . . . 158 W HZ3 . 17310 1 1562 . 1 1 158 158 TRP HH2 H 1 7.170 0.01 . 1 . . . . 158 W HH2 . 17310 1 1563 . 1 1 158 158 TRP C C 13 176.022 0.02 . 1 . . . . 158 W C . 17310 1 1564 . 1 1 158 158 TRP CA C 13 54.616 0.02 . 1 . . . . 158 W CA . 17310 1 1565 . 1 1 158 158 TRP CB C 13 31.142 0.02 . 1 . . . . 158 W CB . 17310 1 1566 . 1 1 158 158 TRP N N 15 127.652 0.05 . 1 . . . . 158 W N . 17310 1 1567 . 1 1 159 159 GLN H H 1 9.518 0.01 . 1 . . . . 159 Q HN . 17310 1 1568 . 1 1 159 159 GLN HA H 1 5.614 0.01 . 1 . . . . 159 Q HA . 17310 1 1569 . 1 1 159 159 GLN HB2 H 1 2.027 0.01 . 2 . . . . 159 Q HB1 . 17310 1 1570 . 1 1 159 159 GLN HB3 H 1 2.219 0.01 . 2 . . . . 159 Q HB2 . 17310 1 1571 . 1 1 159 159 GLN HG2 H 1 2.575 0.01 . 2 . . . . 159 Q HG1 . 17310 1 1572 . 1 1 159 159 GLN HG3 H 1 2.477 0.01 . 2 . . . . 159 Q HG2 . 17310 1 1573 . 1 1 159 159 GLN HE21 H 1 6.824 0.01 . 2 . . . . 159 Q HE21 . 17310 1 1574 . 1 1 159 159 GLN HE22 H 1 7.477 0.01 . 2 . . . . 159 Q HE22 . 17310 1 1575 . 1 1 159 159 GLN C C 13 175.893 0.02 . 1 . . . . 159 Q C . 17310 1 1576 . 1 1 159 159 GLN CA C 13 53.887 0.02 . 1 . . . . 159 Q CA . 17310 1 1577 . 1 1 159 159 GLN CB C 13 32.452 0.02 . 1 . . . . 159 Q CB . 17310 1 1578 . 1 1 159 159 GLN N N 15 120.366 0.05 . 1 . . . . 159 Q N . 17310 1 1579 . 1 1 159 159 GLN NE2 N 15 111.191 0.05 . 1 . . . . 159 Q NE2 . 17310 1 1580 . 1 1 160 160 LYS H H 1 8.792 0.01 . 1 . . . . 160 K HN . 17310 1 1581 . 1 1 160 160 LYS HA H 1 3.773 0.01 . 1 . . . . 160 K HA . 17310 1 1582 . 1 1 160 160 LYS HB2 H 1 1.560 0.01 . 2 . . . . 160 K HB1 . 17310 1 1583 . 1 1 160 160 LYS HB3 H 1 1.804 0.01 . 2 . . . . 160 K HB2 . 17310 1 1584 . 1 1 160 160 LYS HG2 H 1 0.849 0.01 . 2 . . . . 160 K HG1 . 17310 1 1585 . 1 1 160 160 LYS HG3 H 1 1.365 0.01 . 2 . . . . 160 K HG2 . 17310 1 1586 . 1 1 160 160 LYS C C 13 174.265 0.02 . 1 . . . . 160 K C . 17310 1 1587 . 1 1 160 160 LYS CA C 13 61.299 0.02 . 1 . . . . 160 K CA . 17310 1 1588 . 1 1 160 160 LYS CB C 13 33.042 0.02 . 1 . . . . 160 K CB . 17310 1 1589 . 1 1 160 160 LYS N N 15 127.113 0.05 . 1 . . . . 160 K N . 17310 1 1590 . 1 1 161 161 LYS H H 1 8.546 0.01 . 1 . . . . 161 K HN . 17310 1 1591 . 1 1 161 161 LYS HA H 1 4.148 0.01 . 1 . . . . 161 K HA . 17310 1 1592 . 1 1 161 161 LYS HB2 H 1 1.621 0.01 . 2 . . . . 161 K HB1 . 17310 1 1593 . 1 1 161 161 LYS HB3 H 1 1.825 0.01 . 2 . . . . 161 K HB2 . 17310 1 1594 . 1 1 161 161 LYS HG2 H 1 1.233 0.01 . 2 . . . . 161 K HG1 . 17310 1 1595 . 1 1 161 161 LYS HG3 H 1 1.383 0.01 . 2 . . . . 161 K HG2 . 17310 1 1596 . 1 1 161 161 LYS C C 13 175.548 0.02 . 1 . . . . 161 K C . 17310 1 1597 . 1 1 161 161 LYS CA C 13 57.569 0.02 . 1 . . . . 161 K CA . 17310 1 1598 . 1 1 161 161 LYS CB C 13 32.943 0.02 . 1 . . . . 161 K CB . 17310 1 1599 . 1 1 161 161 LYS N N 15 127.113 0.05 . 1 . . . . 161 K N . 17310 1 1600 . 1 1 162 162 ALA H H 1 7.897 0.01 . 1 . . . . 162 A HN . 17310 1 1601 . 1 1 162 162 ALA HB1 H 1 1.328 0.01 . 1 . . . . 162 A HB* . 17310 1 1602 . 1 1 162 162 ALA HB2 H 1 1.328 0.01 . 1 . . . . 162 A HB* . 17310 1 1603 . 1 1 162 162 ALA HB3 H 1 1.328 0.01 . 1 . . . . 162 A HB* . 17310 1 1604 . 1 1 162 162 ALA N N 15 130.891 0.05 . 1 . . . . 162 A N . 17310 1 1605 . 2 2 1 1 TRR H1 H 1 14.850 0.01 . 1 . . . . 1 TRR H1 . 17310 1 1606 . 2 2 1 1 TRR H21 H 1 10.460 0.01 . 1 . . . . 1 TRR 1HN2 . 17310 1 1607 . 2 2 1 1 TRR H22 H 1 5.900 0.01 . 1 . . . . 1 TRR 2HN2 . 17310 1 1608 . 2 2 1 1 TRR H41 H 1 9.180 0.01 . 1 . . . . 1 TRR 1HN4 . 17310 1 1609 . 2 2 1 1 TRR H42 H 1 7.180 0.01 . 1 . . . . 1 TRR 2HN4 . 17310 1 1610 . 2 2 1 1 TRR H6 H 1 6.520 0.01 . 1 . . . . 1 TRR H6 . 17310 1 1611 . 2 2 1 1 TRR H71 H 1 3.220 0.01 . 1 . . . . 1 TRR H71 . 17310 1 1612 . 2 2 1 1 TRR H72 H 1 3.740 0.01 . 1 . . . . 1 TRR H72 . 17310 1 1613 . 2 2 1 1 TRR H12 H 1 5.886 0.01 . 1 . . . . 1 TRR H12 . 17310 1 1614 . 2 2 1 1 TRR H16 H 1 5.886 0.01 . 1 . . . . 1 TRR H16 . 17310 1 1615 . 2 2 1 1 TRR H171 H 1 3.899 0.01 . 1 . . . . 1 TRR H17* . 17310 1 1616 . 2 2 1 1 TRR H172 H 1 3.899 0.01 . 1 . . . . 1 TRR H17* . 17310 1 1617 . 2 2 1 1 TRR H173 H 1 3.899 0.01 . 1 . . . . 1 TRR H17* . 17310 1 1618 . 2 2 1 1 TRR H181 H 1 3.849 0.01 . 1 . . . . 1 TRR H18* . 17310 1 1619 . 2 2 1 1 TRR H182 H 1 3.849 0.01 . 1 . . . . 1 TRR H18* . 17310 1 1620 . 2 2 1 1 TRR H183 H 1 3.849 0.01 . 1 . . . . 1 TRR H18* . 17310 1 1621 . 2 2 1 1 TRR H191 H 1 3.448 0.01 . 1 . . . . 1 TRR H19* . 17310 1 1622 . 2 2 1 1 TRR H192 H 1 3.448 0.01 . 1 . . . . 1 TRR H19* . 17310 1 1623 . 2 2 1 1 TRR H193 H 1 3.448 0.01 . 1 . . . . 1 TRR H19* . 17310 1 stop_ save_