data_17311 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17311 _Entry.Title ; L.casei DHFR-NADPH 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. . 17311 2 Berry Birdsall . . . 17311 3 James Feeney . . . 17311 4 Nadezhda Kovalevskaya . V. . 17311 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17311 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 592 17311 '15N chemical shifts' 173 17311 '1H chemical shifts' 1131 17311 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 . . 2011-05-13 2010-11-22 update BMRB 'update entry citation' 17311 1 . . 2011-03-30 2010-11-22 original author 'original release' 17311 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' 17311 BMRB 17310 'Chemical shifts of lcDHFR-TRR complex' 17311 BMRB 5396 'Chemical shifts of lcDHFR-TMP-NADPH complex' 17311 PDB 1LUD 'Solution structure of lcDHFR-TMP-NADPH complex' 17311 PDB 2HM9 'Solution structure of lcDHFR-TMP complex' 17311 PDB 2HQP 'Solution structure of this complex' 17311 PDB 2L28 'Solution structure of apo-lcDHFR' 17311 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17311 _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 . . . 17311 1 2 Berry Birdsall . . . 17311 1 3 Nadezhda Kovalevskaya . V. . 17311 1 4 Yegor Smurnyy . D. . 17311 1 5 Emna 'Navarro Peran' . M. . 17311 1 6 Vladimir Polshakov . I. . 17311 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cooperative binding' 17311 1 DHFR 17311 1 'protein-ligand interactions' 17311 1 'protein structure' 17311 1 trimethoprim 17311 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17311 _Assembly.ID 1 _Assembly.Name DHFR.NADPH _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 . . . 17311 1 2 NADPH 2 $entity_NDP A . yes native no no . . . 17311 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' . 17311 1 yes PDB 2HM9 . . 'solution NMR' . 'DHFR complex with trimethoprim' . 17311 1 yes PDB 2HQP . . 'solution NMR' . 'The same complex' . 17311 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 17311 _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 . _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 . . . . 17311 1 2 no BMRB 17310 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17311 1 3 no BMRB 3524 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17311 1 4 no BMRB 3525 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17311 1 5 no BMRB 4262 . "DIHYDROFOLATE REDUCTASE" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17311 1 6 no PDB 1AO8 . "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17311 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 . . . . 17311 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 . . . . 17311 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 . . . . 17311 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 . . . . 17311 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 . . . . 17311 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 . . . . 17311 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 . . . . 17311 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 . . . . 17311 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 . . . . 17311 1 16 no DBJ BAI41869 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 17311 1 17 no EMBL CAR87293 . "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 17311 1 18 no EMBL CAR90253 . "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17311 1 19 no EMBL CDN23977 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17311 1 20 no GB AAA25237 . "dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17311 1 21 no GB AER64174 . "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17311 1 22 no GB AGP71178 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 17311 1 23 no GB AGP74091 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17311 1 24 no GB EDY98474 . "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 17311 1 25 no PRF 0309272A . reductase,dihydrofolate . . . . . 100.00 162 98.77 99.38 1.16e-112 . . . . 17311 1 26 no PRF 1107232A . reductase,dihydrofolate . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17311 1 27 no REF WP_005686414 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 17311 1 28 no REF WP_005689288 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17311 1 29 no REF WP_014569635 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 17311 1 30 no REF WP_033573062 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 1.03e-112 . . . . 17311 1 31 no REF WP_047676754 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 4.77e-113 . . . . 17311 1 32 no SP P00381 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17311 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 . 17311 1 2 . ALA . 17311 1 3 . PHE . 17311 1 4 . LEU . 17311 1 5 . TRP . 17311 1 6 . ALA . 17311 1 7 . GLN . 17311 1 8 . ASP . 17311 1 9 . ARG . 17311 1 10 . ASP . 17311 1 11 . GLY . 17311 1 12 . LEU . 17311 1 13 . ILE . 17311 1 14 . GLY . 17311 1 15 . LYS . 17311 1 16 . ASP . 17311 1 17 . GLY . 17311 1 18 . HIS . 17311 1 19 . LEU . 17311 1 20 . PRO . 17311 1 21 . TRP . 17311 1 22 . HIS . 17311 1 23 . LEU . 17311 1 24 . PRO . 17311 1 25 . ASP . 17311 1 26 . ASP . 17311 1 27 . LEU . 17311 1 28 . HIS . 17311 1 29 . TYR . 17311 1 30 . PHE . 17311 1 31 . ARG . 17311 1 32 . ALA . 17311 1 33 . GLN . 17311 1 34 . THR . 17311 1 35 . VAL . 17311 1 36 . GLY . 17311 1 37 . LYS . 17311 1 38 . ILE . 17311 1 39 . MET . 17311 1 40 . VAL . 17311 1 41 . VAL . 17311 1 42 . GLY . 17311 1 43 . ARG . 17311 1 44 . ARG . 17311 1 45 . THR . 17311 1 46 . TYR . 17311 1 47 . GLU . 17311 1 48 . SER . 17311 1 49 . PHE . 17311 1 50 . PRO . 17311 1 51 . LYS . 17311 1 52 . ARG . 17311 1 53 . PRO . 17311 1 54 . LEU . 17311 1 55 . PRO . 17311 1 56 . GLU . 17311 1 57 . ARG . 17311 1 58 . THR . 17311 1 59 . ASN . 17311 1 60 . VAL . 17311 1 61 . VAL . 17311 1 62 . LEU . 17311 1 63 . THR . 17311 1 64 . HIS . 17311 1 65 . GLN . 17311 1 66 . GLU . 17311 1 67 . ASP . 17311 1 68 . TYR . 17311 1 69 . GLN . 17311 1 70 . ALA . 17311 1 71 . GLN . 17311 1 72 . GLY . 17311 1 73 . ALA . 17311 1 74 . VAL . 17311 1 75 . VAL . 17311 1 76 . VAL . 17311 1 77 . HIS . 17311 1 78 . ASP . 17311 1 79 . VAL . 17311 1 80 . ALA . 17311 1 81 . ALA . 17311 1 82 . VAL . 17311 1 83 . PHE . 17311 1 84 . ALA . 17311 1 85 . TYR . 17311 1 86 . ALA . 17311 1 87 . LYS . 17311 1 88 . GLN . 17311 1 89 . HIS . 17311 1 90 . PRO . 17311 1 91 . ASP . 17311 1 92 . GLN . 17311 1 93 . GLU . 17311 1 94 . LEU . 17311 1 95 . VAL . 17311 1 96 . ILE . 17311 1 97 . ALA . 17311 1 98 . GLY . 17311 1 99 . GLY . 17311 1 100 . ALA . 17311 1 101 . GLN . 17311 1 102 . ILE . 17311 1 103 . PHE . 17311 1 104 . THR . 17311 1 105 . ALA . 17311 1 106 . PHE . 17311 1 107 . LYS . 17311 1 108 . ASP . 17311 1 109 . ASP . 17311 1 110 . VAL . 17311 1 111 . ASP . 17311 1 112 . THR . 17311 1 113 . LEU . 17311 1 114 . LEU . 17311 1 115 . VAL . 17311 1 116 . THR . 17311 1 117 . ARG . 17311 1 118 . LEU . 17311 1 119 . ALA . 17311 1 120 . GLY . 17311 1 121 . SER . 17311 1 122 . PHE . 17311 1 123 . GLU . 17311 1 124 . GLY . 17311 1 125 . ASP . 17311 1 126 . THR . 17311 1 127 . LYS . 17311 1 128 . MET . 17311 1 129 . ILE . 17311 1 130 . PRO . 17311 1 131 . LEU . 17311 1 132 . ASN . 17311 1 133 . TRP . 17311 1 134 . ASP . 17311 1 135 . ASP . 17311 1 136 . PHE . 17311 1 137 . THR . 17311 1 138 . LYS . 17311 1 139 . VAL . 17311 1 140 . SER . 17311 1 141 . SER . 17311 1 142 . ARG . 17311 1 143 . THR . 17311 1 144 . VAL . 17311 1 145 . GLU . 17311 1 146 . ASP . 17311 1 147 . THR . 17311 1 148 . ASN . 17311 1 149 . PRO . 17311 1 150 . ALA . 17311 1 151 . LEU . 17311 1 152 . THR . 17311 1 153 . HIS . 17311 1 154 . THR . 17311 1 155 . TYR . 17311 1 156 . GLU . 17311 1 157 . VAL . 17311 1 158 . TRP . 17311 1 159 . GLN . 17311 1 160 . LYS . 17311 1 161 . LYS . 17311 1 162 . ALA . 17311 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 17311 1 . ALA 2 2 17311 1 . PHE 3 3 17311 1 . LEU 4 4 17311 1 . TRP 5 5 17311 1 . ALA 6 6 17311 1 . GLN 7 7 17311 1 . ASP 8 8 17311 1 . ARG 9 9 17311 1 . ASP 10 10 17311 1 . GLY 11 11 17311 1 . LEU 12 12 17311 1 . ILE 13 13 17311 1 . GLY 14 14 17311 1 . LYS 15 15 17311 1 . ASP 16 16 17311 1 . GLY 17 17 17311 1 . HIS 18 18 17311 1 . LEU 19 19 17311 1 . PRO 20 20 17311 1 . TRP 21 21 17311 1 . HIS 22 22 17311 1 . LEU 23 23 17311 1 . PRO 24 24 17311 1 . ASP 25 25 17311 1 . ASP 26 26 17311 1 . LEU 27 27 17311 1 . HIS 28 28 17311 1 . TYR 29 29 17311 1 . PHE 30 30 17311 1 . ARG 31 31 17311 1 . ALA 32 32 17311 1 . GLN 33 33 17311 1 . THR 34 34 17311 1 . VAL 35 35 17311 1 . GLY 36 36 17311 1 . LYS 37 37 17311 1 . ILE 38 38 17311 1 . MET 39 39 17311 1 . VAL 40 40 17311 1 . VAL 41 41 17311 1 . GLY 42 42 17311 1 . ARG 43 43 17311 1 . ARG 44 44 17311 1 . THR 45 45 17311 1 . TYR 46 46 17311 1 . GLU 47 47 17311 1 . SER 48 48 17311 1 . PHE 49 49 17311 1 . PRO 50 50 17311 1 . LYS 51 51 17311 1 . ARG 52 52 17311 1 . PRO 53 53 17311 1 . LEU 54 54 17311 1 . PRO 55 55 17311 1 . GLU 56 56 17311 1 . ARG 57 57 17311 1 . THR 58 58 17311 1 . ASN 59 59 17311 1 . VAL 60 60 17311 1 . VAL 61 61 17311 1 . LEU 62 62 17311 1 . THR 63 63 17311 1 . HIS 64 64 17311 1 . GLN 65 65 17311 1 . GLU 66 66 17311 1 . ASP 67 67 17311 1 . TYR 68 68 17311 1 . GLN 69 69 17311 1 . ALA 70 70 17311 1 . GLN 71 71 17311 1 . GLY 72 72 17311 1 . ALA 73 73 17311 1 . VAL 74 74 17311 1 . VAL 75 75 17311 1 . VAL 76 76 17311 1 . HIS 77 77 17311 1 . ASP 78 78 17311 1 . VAL 79 79 17311 1 . ALA 80 80 17311 1 . ALA 81 81 17311 1 . VAL 82 82 17311 1 . PHE 83 83 17311 1 . ALA 84 84 17311 1 . TYR 85 85 17311 1 . ALA 86 86 17311 1 . LYS 87 87 17311 1 . GLN 88 88 17311 1 . HIS 89 89 17311 1 . PRO 90 90 17311 1 . ASP 91 91 17311 1 . GLN 92 92 17311 1 . GLU 93 93 17311 1 . LEU 94 94 17311 1 . VAL 95 95 17311 1 . ILE 96 96 17311 1 . ALA 97 97 17311 1 . GLY 98 98 17311 1 . GLY 99 99 17311 1 . ALA 100 100 17311 1 . GLN 101 101 17311 1 . ILE 102 102 17311 1 . PHE 103 103 17311 1 . THR 104 104 17311 1 . ALA 105 105 17311 1 . PHE 106 106 17311 1 . LYS 107 107 17311 1 . ASP 108 108 17311 1 . ASP 109 109 17311 1 . VAL 110 110 17311 1 . ASP 111 111 17311 1 . THR 112 112 17311 1 . LEU 113 113 17311 1 . LEU 114 114 17311 1 . VAL 115 115 17311 1 . THR 116 116 17311 1 . ARG 117 117 17311 1 . LEU 118 118 17311 1 . ALA 119 119 17311 1 . GLY 120 120 17311 1 . SER 121 121 17311 1 . PHE 122 122 17311 1 . GLU 123 123 17311 1 . GLY 124 124 17311 1 . ASP 125 125 17311 1 . THR 126 126 17311 1 . LYS 127 127 17311 1 . MET 128 128 17311 1 . ILE 129 129 17311 1 . PRO 130 130 17311 1 . LEU 131 131 17311 1 . ASN 132 132 17311 1 . TRP 133 133 17311 1 . ASP 134 134 17311 1 . ASP 135 135 17311 1 . PHE 136 136 17311 1 . THR 137 137 17311 1 . LYS 138 138 17311 1 . VAL 139 139 17311 1 . SER 140 140 17311 1 . SER 141 141 17311 1 . ARG 142 142 17311 1 . THR 143 143 17311 1 . VAL 144 144 17311 1 . GLU 145 145 17311 1 . ASP 146 146 17311 1 . THR 147 147 17311 1 . ASN 148 148 17311 1 . PRO 149 149 17311 1 . ALA 150 150 17311 1 . LEU 151 151 17311 1 . THR 152 152 17311 1 . HIS 153 153 17311 1 . THR 154 154 17311 1 . TYR 155 155 17311 1 . GLU 156 156 17311 1 . VAL 157 157 17311 1 . TRP 158 158 17311 1 . GLN 159 159 17311 1 . LYS 160 160 17311 1 . LYS 161 161 17311 1 . ALA 162 162 17311 1 stop_ save_ save_entity_NDP _Entity.Sf_category entity _Entity.Sf_framecode entity_NDP _Entity.Entry_ID 17311 _Entity.ID 2 _Entity.BMRB_code NDP _Entity.Name 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NDP _Entity.Nonpolymer_comp_label $chem_comp_NDP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 745.421 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 17311 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 17311 2 NDP 'Three letter code' 17311 2 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 1 NDP $chem_comp_NDP 17311 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NDP C1B 17311 2 2 1 NDP C1D 17311 2 3 1 NDP C2A 17311 2 4 1 NDP C2B 17311 2 5 1 NDP C2D 17311 2 6 1 NDP C2N 17311 2 7 1 NDP C3B 17311 2 8 1 NDP C3D 17311 2 9 1 NDP C3N 17311 2 10 1 NDP C4A 17311 2 11 1 NDP C4B 17311 2 12 1 NDP C4D 17311 2 13 1 NDP C4N 17311 2 14 1 NDP C5A 17311 2 15 1 NDP C5B 17311 2 16 1 NDP C5D 17311 2 17 1 NDP C5N 17311 2 18 1 NDP C6A 17311 2 19 1 NDP C6N 17311 2 20 1 NDP C7N 17311 2 21 1 NDP C8A 17311 2 22 1 NDP H1B 17311 2 23 1 NDP H1D 17311 2 24 1 NDP H21N 17311 2 25 1 NDP H2A 17311 2 26 1 NDP H2B 17311 2 27 1 NDP H2D 17311 2 28 1 NDP H2N 17311 2 29 1 NDP H3B 17311 2 30 1 NDP H3D 17311 2 31 1 NDP H41N 17311 2 32 1 NDP H42N 17311 2 33 1 NDP H4B 17311 2 34 1 NDP H4D 17311 2 35 1 NDP H51A 17311 2 36 1 NDP H51N 17311 2 37 1 NDP H52A 17311 2 38 1 NDP H52N 17311 2 39 1 NDP H5N 17311 2 40 1 NDP H61A 17311 2 41 1 NDP H62A 17311 2 42 1 NDP H6N 17311 2 43 1 NDP H71N 17311 2 44 1 NDP H72N 17311 2 45 1 NDP H8A 17311 2 46 1 NDP HO2N 17311 2 47 1 NDP HO3A 17311 2 48 1 NDP HO3N 17311 2 49 1 NDP HOA2 17311 2 50 1 NDP HOP2 17311 2 51 1 NDP HOP3 17311 2 52 1 NDP N1A 17311 2 53 1 NDP N1N 17311 2 54 1 NDP N3A 17311 2 55 1 NDP N6A 17311 2 56 1 NDP N7A 17311 2 57 1 NDP N7N 17311 2 58 1 NDP N9A 17311 2 59 1 NDP O1A 17311 2 60 1 NDP O1N 17311 2 61 1 NDP O1X 17311 2 62 1 NDP O2A 17311 2 63 1 NDP O2B 17311 2 64 1 NDP O2D 17311 2 65 1 NDP O2N 17311 2 66 1 NDP O2X 17311 2 67 1 NDP O3 17311 2 68 1 NDP O3B 17311 2 69 1 NDP O3D 17311 2 70 1 NDP O3X 17311 2 71 1 NDP O4B 17311 2 72 1 NDP O4D 17311 2 73 1 NDP O5B 17311 2 74 1 NDP O5D 17311 2 75 1 NDP O7N 17311 2 76 1 NDP P2B 17311 2 77 1 NDP PA 17311 2 78 1 NDP PN 17311 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 17311 _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 . . . . . . . . . . . . . . . . . . . . . 17311 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 17311 _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 . . . . . . 17311 1 2 2 $entity_NDP . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17311 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NDP _Chem_comp.Entry_ID 17311 _Chem_comp.ID NDP _Chem_comp.Provenance PDB _Chem_comp.Name 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NDP _Chem_comp.PDB_code NDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NDP _Chem_comp.Number_atoms_all 78 _Chem_comp.Number_atoms_nh 48 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H30 N7 O17 P3' _Chem_comp.Formula_weight 745.421 _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 1DGF _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 ACFIXJIJDZMPPO-NNYOXOHSSA-N InChIKey InChI 1.03 17311 NDP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17311 NDP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17311 NDP InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI InChI 1.03 17311 NDP NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O SMILES_CANONICAL CACTVS 3.341 17311 NDP NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 17311 NDP 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 '[[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17311 NDP 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 PA PA PA AP . P . . S 0 . . . 1 no no . . . . 14.861 . 11.692 . 80.503 . -1.275 0.043 -0.038 1 . 17311 NDP O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 14.841 . 12.028 . 81.946 . -1.710 -1.293 -0.500 2 . 17311 NDP O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 15.549 . 10.473 . 80.008 . -2.565 0.915 0.371 3 . 17311 NDP O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 15.390 . 12.960 . 79.658 . -0.479 0.787 -1.223 4 . 17311 NDP C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 15.048 . 14.291 . 80.053 . -1.385 0.901 -2.322 5 . 17311 NDP C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 15.898 . 15.228 . 79.208 . -0.687 1.603 -3.489 6 . 17311 NDP O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 15.467 . 16.583 . 79.405 . 0.439 0.824 -3.924 7 . 17311 NDP C3B C3B C3B AC3* . C . . R 0 . . . 1 no no . . . . 17.372 . 15.169 . 79.595 . -1.654 1.723 -4.682 8 . 17311 NDP O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 18.120 . 14.349 . 78.693 . -1.863 3.094 -5.029 9 . 17311 NDP C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 17.842 . 16.619 . 79.536 . -0.927 0.977 -5.832 10 . 17311 NDP O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 18.974 . 16.882 . 78.682 . -1.073 1.680 -7.068 11 . 17311 NDP C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 16.607 . 17.414 . 79.124 . 0.546 1.001 -5.353 12 . 17311 NDP N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 16.449 . 18.688 . 79.870 . 1.304 -0.099 -5.954 13 . 17311 NDP C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 16.645 . 18.917 . 81.183 . 1.388 -1.374 -5.479 14 . 17311 NDP N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 16.316 . 20.173 . 81.516 . 2.145 -2.090 -6.259 15 . 17311 NDP C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 15.904 . 20.700 . 80.370 . 2.594 -1.322 -7.280 16 . 17311 NDP C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 15.427 . 22.002 . 80.198 . 3.422 -1.544 -8.394 17 . 17311 NDP N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 15.438 . 22.917 . 81.172 . 3.976 -2.791 -8.627 18 . 17311 NDP N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 15.048 . 22.316 . 78.931 . 3.659 -0.530 -9.219 19 . 17311 NDP C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 15.134 . 21.440 . 77.919 . 3.134 0.662 -9.005 20 . 17311 NDP N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 15.591 . 20.197 . 78.097 . 2.354 0.916 -7.976 21 . 17311 NDP C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 15.981 . 19.802 . 79.324 . 2.056 -0.037 -7.100 22 . 17311 NDP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 13.327 . 11.628 . 80.057 . -0.309 -0.118 1.238 23 . 17311 NDP PN PN PN NP . P . . S 0 . . . 1 no no . . . . 12.528 . 11.132 . 78.764 . -1.165 -0.865 2.378 24 . 17311 NDP O1N O1N O1N NO1 . O . . N 0 . . . 1 no no . . . . 13.486 . 10.811 . 77.681 . -2.352 -0.049 2.718 25 . 17311 NDP O2N O2N O2N NO2 . O . . N 0 . . . 1 no no . . . . 11.586 . 10.083 . 79.201 . -1.640 -2.304 1.835 26 . 17311 NDP O5D O5D O5D NO5* . O . . N 0 . . . 1 no no . . . . 11.722 . 12.466 . 78.364 . -0.255 -1.061 3.692 27 . 17311 NDP C5D C5D C5D NC5* . C . . N 0 . . . 1 no no . . . . 10.803 . 13.113 . 79.263 . -1.066 -1.726 4.661 28 . 17311 NDP C4D C4D C4D NC4* . C . . R 0 . . . 1 no no . . . . 10.675 . 14.572 . 78.840 . -0.257 -1.944 5.941 29 . 17311 NDP O4D O4D O4D NO4* . O . . N 0 . . . 1 no no . . . . 11.988 . 15.188 . 78.828 . 0.150 -0.676 6.500 30 . 17311 NDP C3D C3D C3D NC3* . C . . S 0 . . . 1 no no . . . . 10.133 . 14.710 . 77.427 . -1.136 -2.592 7.033 31 . 17311 NDP O3D O3D O3D NO3* . O . . N 0 . . . 1 no no . . . . 8.701 . 14.684 . 77.373 . -0.916 -4.003 7.081 32 . 17311 NDP C2D C2D C2D NC2* . C . . R 0 . . . 1 no no . . . . 10.734 . 16.055 . 77.007 . -0.661 -1.924 8.345 33 . 17311 NDP O2D O2D O2D NO2* . O . . N 0 . . . 1 no no . . . . 9.893 . 17.147 . 77.361 . -0.136 -2.903 9.244 34 . 17311 NDP C1D C1D C1D NC1* . C . . R 0 . . . 1 no no . . . . 12.058 . 16.172 . 77.760 . 0.446 -0.949 7.887 35 . 17311 NDP N1N N1N N1N NN1 . N . . N 0 . . . 1 no no . . . . 13.254 . 15.953 . 76.900 . 0.394 0.286 8.672 36 . 17311 NDP C2N C2N C2N NC2 . C . . N 0 . . . 1 no no . . . . 13.460 . 14.684 . 76.332 . 1.485 0.682 9.394 37 . 17311 NDP C3N C3N C3N NC3 . C . . N 0 . . . 1 no no . . . . 14.497 . 14.477 . 75.434 . 1.592 1.952 9.826 38 . 17311 NDP C7N C7N C7N NC7 . C . . N 0 . . . 1 no no . . . . 14.570 . 13.149 . 74.676 . 2.727 2.334 10.580 39 . 17311 NDP O7N O7N O7N NO7 . O . . N 0 . . . 1 no no . . . . 15.195 . 13.084 . 73.617 . 3.594 1.517 10.831 40 . 17311 NDP N7N N7N N7N NN7 . N . . N 0 . . . 1 no no . . . . 13.875 . 12.134 . 75.201 . 2.848 3.602 11.019 41 . 17311 NDP C4N C4N C4N NC4 . C . . N 0 . . . 1 no no . . . . 15.372 . 15.535 . 75.135 . 0.528 2.970 9.530 42 . 17311 NDP C5N C5N C5N NC5 . C . . N 0 . . . 1 no no . . . . 15.197 . 16.797 . 75.724 . -0.737 2.307 9.075 43 . 17311 NDP C6N C6N C6N NC6 . C . . N 0 . . . 1 no no . . . . 14.129 . 17.013 . 76.594 . -0.762 1.053 8.683 44 . 17311 NDP P2B P2B P2B AP2* . P . . N 0 . . . 1 no no . . . . 20.498 . 16.705 . 79.233 . -1.639 0.622 -8.141 45 . 17311 NDP O1X O1X O1X AOP1 . O . . N 0 . . . 1 no no . . . . 20.729 . 15.259 . 78.980 . -2.944 0.099 -7.677 46 . 17311 NDP O2X O2X O2X AOP2 . O . . N 0 . . . 1 no no . . . . 20.487 . 17.102 . 80.666 . -1.829 1.351 -9.564 47 . 17311 NDP O3X O3X O3X AOP3 . O . . N 0 . . . 1 no no . . . . 21.297 . 17.612 . 78.377 . -0.597 -0.594 -8.296 48 . 17311 NDP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 15.561 . 10.257 . 79.082 . -2.238 1.777 0.665 49 . 17311 NDP H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 13.955 . 14.504 . 79.983 . -1.703 -0.093 -2.635 50 . 17311 NDP H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 15.155 . 14.466 . 81.148 . -2.256 1.481 -2.017 51 . 17311 NDP H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 15.777 . 14.903 . 78.148 . -0.355 2.594 -3.179 52 . 17311 NDP H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 17.519 . 14.715 . 80.602 . -2.604 1.239 -4.454 53 . 17311 NDP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 19.038 . 14.312 . 78.934 . -2.317 3.505 -4.281 54 . 17311 NDP H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 18.244 . 16.917 . 80.532 . -1.290 -0.046 -5.924 55 . 17311 NDP H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 16.706 . 17.682 . 78.046 . 1.011 1.958 -5.588 56 . 17311 NDP H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 17.027 . 18.168 . 81.897 . 0.898 -1.737 -4.588 57 . 17311 NDP H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 15.089 . 23.867 . 81.046 . 4.545 -2.932 -9.399 58 . 17311 NDP H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 16.396 . 22.986 . 81.514 . 3.795 -3.524 -8.018 59 . 17311 NDP H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 14.819 . 21.751 . 76.908 . 3.354 1.459 -9.700 60 . 17311 NDP H21N H21N H21N NH21 . H . . N 0 . . . 0 no no . . . . 11.111 . 9.788 . 78.433 . -0.838 -2.803 1.626 61 . 17311 NDP H51N H51N H51N NH51 . H . . N 0 . . . 0 no no . . . . 9.818 . 12.593 . 79.320 . -1.388 -2.690 4.267 62 . 17311 NDP H52N H52N H52N NH52 . H . . N 0 . . . 0 no no . . . . 11.094 . 12.998 . 80.333 . -1.941 -1.115 4.884 63 . 17311 NDP H4D H4D H4D NH4* . H . . N 0 . . . 1 no no . . . . 9.980 . 15.056 . 79.565 . 0.614 -2.566 5.737 64 . 17311 NDP H3D H3D H3D NH3* . H . . N 0 . . . 1 no no . . . . 10.407 . 13.867 . 76.750 . -2.189 -2.377 6.853 65 . 17311 NDP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 no no . . . . 8.362 . 14.770 . 76.489 . -1.489 -4.352 7.777 66 . 17311 NDP H2D H2D H2D NH2* . H . . N 0 . . . 1 no no . . . . 10.861 . 16.092 . 75.899 . -1.480 -1.377 8.813 67 . 17311 NDP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 no no . . . . 10.265 . 17.981 . 77.100 . -0.857 -3.514 9.444 68 . 17311 NDP H1D H1D H1D NH1* . H . . N 0 . . . 1 no no . . . . 12.186 . 17.209 . 78.147 . 1.426 -1.417 7.981 69 . 17311 NDP H2N H2N H2N NH2 . H . . N 0 . . . 1 no no . . . . 12.799 . 13.840 . 76.594 . 2.266 -0.028 9.619 70 . 17311 NDP H71N H71N H71N NH71 . H . . N 0 . . . 0 no no . . . . 13.357 . 12.187 . 76.078 . 3.626 3.864 11.535 71 . 17311 NDP H72N H72N H72N NH72 . H . . N 0 . . . 0 no no . . . . 13.923 . 11.249 . 74.695 . 2.159 4.254 10.815 72 . 17311 NDP H41N H41N H41N NH41 . H . . N 0 . . . 0 no no . . . . 16.413 . 15.195 . 75.342 . 0.325 3.556 10.426 73 . 17311 NDP H42N H42N H42N NH42 . H . . N 0 . . . 0 no no . . . . 15.393 . 15.667 . 74.028 . 0.888 3.634 8.743 74 . 17311 NDP H5N H5N H5N NH5 . H . . N 0 . . . 1 no no . . . . 15.898 . 17.618 . 75.503 . -1.656 2.876 9.075 75 . 17311 NDP H6N H6N H6N NH6 . H . . N 0 . . . 1 no no . . . . 13.977 . 18.012 . 77.035 . -1.695 0.614 8.363 76 . 17311 NDP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 21.375 . 16.998 . 80.987 . -2.169 0.684 -10.176 77 . 17311 NDP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 22.185 . 17.508 . 78.698 . 0.236 -0.211 -8.599 78 . 17311 NDP 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 PA O1A no N 1 . 17311 NDP 2 . SING PA O2A no N 2 . 17311 NDP 3 . SING PA O5B no N 3 . 17311 NDP 4 . SING PA O3 no N 4 . 17311 NDP 5 . SING O2A HOA2 no N 5 . 17311 NDP 6 . SING O5B C5B no N 6 . 17311 NDP 7 . SING C5B C4B no N 7 . 17311 NDP 8 . SING C5B H51A no N 8 . 17311 NDP 9 . SING C5B H52A no N 9 . 17311 NDP 10 . SING C4B O4B no N 10 . 17311 NDP 11 . SING C4B C3B no N 11 . 17311 NDP 12 . SING C4B H4B no N 12 . 17311 NDP 13 . SING O4B C1B no N 13 . 17311 NDP 14 . SING C3B O3B no N 14 . 17311 NDP 15 . SING C3B C2B no N 15 . 17311 NDP 16 . SING C3B H3B no N 16 . 17311 NDP 17 . SING O3B HO3A no N 17 . 17311 NDP 18 . SING C2B O2B no N 18 . 17311 NDP 19 . SING C2B C1B no N 19 . 17311 NDP 20 . SING C2B H2B no N 20 . 17311 NDP 21 . SING O2B P2B no N 21 . 17311 NDP 22 . SING C1B N9A no N 22 . 17311 NDP 23 . SING C1B H1B no N 23 . 17311 NDP 24 . SING N9A C8A yes N 24 . 17311 NDP 25 . SING N9A C4A yes N 25 . 17311 NDP 26 . DOUB C8A N7A yes N 26 . 17311 NDP 27 . SING C8A H8A no N 27 . 17311 NDP 28 . SING N7A C5A yes N 28 . 17311 NDP 29 . SING C5A C6A yes N 29 . 17311 NDP 30 . DOUB C5A C4A yes N 30 . 17311 NDP 31 . SING C6A N6A no N 31 . 17311 NDP 32 . DOUB C6A N1A yes N 32 . 17311 NDP 33 . SING N6A H61A no N 33 . 17311 NDP 34 . SING N6A H62A no N 34 . 17311 NDP 35 . SING N1A C2A yes N 35 . 17311 NDP 36 . DOUB C2A N3A yes N 36 . 17311 NDP 37 . SING C2A H2A no N 37 . 17311 NDP 38 . SING N3A C4A yes N 38 . 17311 NDP 39 . SING O3 PN no N 39 . 17311 NDP 40 . DOUB PN O1N no N 40 . 17311 NDP 41 . SING PN O2N no N 41 . 17311 NDP 42 . SING PN O5D no N 42 . 17311 NDP 43 . SING O2N H21N no N 43 . 17311 NDP 44 . SING O5D C5D no N 44 . 17311 NDP 45 . SING C5D C4D no N 45 . 17311 NDP 46 . SING C5D H51N no N 46 . 17311 NDP 47 . SING C5D H52N no N 47 . 17311 NDP 48 . SING C4D O4D no N 48 . 17311 NDP 49 . SING C4D C3D no N 49 . 17311 NDP 50 . SING C4D H4D no N 50 . 17311 NDP 51 . SING O4D C1D no N 51 . 17311 NDP 52 . SING C3D O3D no N 52 . 17311 NDP 53 . SING C3D C2D no N 53 . 17311 NDP 54 . SING C3D H3D no N 54 . 17311 NDP 55 . SING O3D HO3N no N 55 . 17311 NDP 56 . SING C2D O2D no N 56 . 17311 NDP 57 . SING C2D C1D no N 57 . 17311 NDP 58 . SING C2D H2D no N 58 . 17311 NDP 59 . SING O2D HO2N no N 59 . 17311 NDP 60 . SING C1D N1N no N 60 . 17311 NDP 61 . SING C1D H1D no N 61 . 17311 NDP 62 . SING N1N C2N no N 62 . 17311 NDP 63 . SING N1N C6N no N 63 . 17311 NDP 64 . DOUB C2N C3N no N 64 . 17311 NDP 65 . SING C2N H2N no N 65 . 17311 NDP 66 . SING C3N C7N no N 66 . 17311 NDP 67 . SING C3N C4N no N 67 . 17311 NDP 68 . DOUB C7N O7N no N 68 . 17311 NDP 69 . SING C7N N7N no N 69 . 17311 NDP 70 . SING N7N H71N no N 70 . 17311 NDP 71 . SING N7N H72N no N 71 . 17311 NDP 72 . SING C4N C5N no N 72 . 17311 NDP 73 . SING C4N H41N no N 73 . 17311 NDP 74 . SING C4N H42N no N 74 . 17311 NDP 75 . DOUB C5N C6N no N 75 . 17311 NDP 76 . SING C5N H5N no N 76 . 17311 NDP 77 . SING C6N H6N no N 77 . 17311 NDP 78 . DOUB P2B O1X no N 78 . 17311 NDP 79 . SING P2B O2X no N 79 . 17311 NDP 80 . SING P2B O3X no N 80 . 17311 NDP 81 . SING O2X HOP2 no N 81 . 17311 NDP 82 . SING O3X HOP3 no N 82 . 17311 NDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17311 _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 . . . . 17311 1 2 NADPH 'natural abundance' . . 2 $entity_NDP . . . 1 3 mM . . . . 17311 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17311 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17311 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17311 _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 . . . . 17311 2 2 NADPH 'natural abundance' . . 2 $entity_NDP . . 2 . . mM . . . . 17311 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17311 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17311 _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 . . . . 17311 3 2 NADPH 'natural abundance' . . 2 $entity_NDP . . 1 . . mM . . . . 17311 3 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17311 3 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17311 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 17311 _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 17311 1 pH 6.5 . pH 17311 1 pressure 1 . atm 17311 1 temperature 308 . K 17311 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 17311 _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 . . 17311 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17311 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17311 _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' . . 17311 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17311 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17311 _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' . . 17311 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17311 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17311 _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 . . 17311 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17311 4 stop_ save_ save_AngleSearch _Software.Sf_category software _Software.Sf_framecode AngleSearch _Software.Entry_ID 17311 _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.' . . 17311 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17311 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 17311 _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 17311 _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 17311 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 17311 _NMR_spectrometer.ID 4 _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 17311 _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 . . . 17311 1 2 spectrometer_2 Bruker Avance . 600 . . . 17311 1 3 spectrometer_3 Bruker Avance . 700 . . . 17311 1 4 spectrometer_4 Varian INOVA . 800 . . . 17311 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 17311 _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 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17311 1 2 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17311 1 3 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17311 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17311 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17311 1 6 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17311 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17311 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17311 1 9 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17311 1 10 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17311 1 11 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17311 1 12 '3D HCCH-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17311 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17311 1 14 '2D 1H-15N IPAP' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17311 1 15 '2D 1H-15N IPAP' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17311 1 16 '2D 15N-rejected NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17311 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 17311 _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 . . . . . . . . . 17311 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0000000 . . . . . . . . . 17311 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 17311 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 17311 _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' . . . 17311 1 4 '3D 1H-15N TOCSY' . . . 17311 1 5 '3D 1H-15N NOESY' . . . 17311 1 6 '2D DQF-COSY' . . . 17311 1 7 '2D 1H-1H NOESY' . . . 17311 1 9 '3D HNCO' . . . 17311 1 10 '3D HNCACB' . . . 17311 1 11 '3D CBCA(CO)NH' . . . 17311 1 13 '3D 1H-13C NOESY' . . . 17311 1 16 '2D 15N-rejected NOESY' . . . 17311 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 . . 17311 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 9.941 0.01 . 1 . . . . 1 T HN . 17311 1 2 . 1 1 1 1 THR HA H 1 4.896 0.01 . 1 . . . . 1 T HA . 17311 1 3 . 1 1 1 1 THR HB H 1 4.396 0.01 . 1 . . . . 1 T HB . 17311 1 4 . 1 1 1 1 THR HG21 H 1 1.152 0.01 . 1 . . . . 1 T HG2* . 17311 1 5 . 1 1 1 1 THR HG22 H 1 1.152 0.01 . 1 . . . . 1 T HG2* . 17311 1 6 . 1 1 1 1 THR HG23 H 1 1.152 0.01 . 1 . . . . 1 T HG2* . 17311 1 7 . 1 1 1 1 THR C C 13 173.159 0.02 . 1 . . . . 1 T C . 17311 1 8 . 1 1 1 1 THR CB C 13 69.445 0.02 . 1 . . . . 1 T CB . 17311 1 9 . 1 1 1 1 THR N N 15 123.473 0.05 . 1 . . . . 1 T N . 17311 1 10 . 1 1 2 2 ALA H H 1 8.623 0.01 . 1 . . . . 2 A HN . 17311 1 11 . 1 1 2 2 ALA HA H 1 5.961 0.01 . 1 . . . . 2 A HA . 17311 1 12 . 1 1 2 2 ALA HB1 H 1 1.454 0.01 . 1 . . . . 2 A HB* . 17311 1 13 . 1 1 2 2 ALA HB2 H 1 1.454 0.01 . 1 . . . . 2 A HB* . 17311 1 14 . 1 1 2 2 ALA HB3 H 1 1.454 0.01 . 1 . . . . 2 A HB* . 17311 1 15 . 1 1 2 2 ALA C C 13 177.291 0.02 . 1 . . . . 2 A C . 17311 1 16 . 1 1 2 2 ALA CA C 13 50.825 0.02 . 1 . . . . 2 A CA . 17311 1 17 . 1 1 2 2 ALA CB C 13 22.979 0.02 . 1 . . . . 2 A CB . 17311 1 18 . 1 1 2 2 ALA N N 15 129.148 0.05 . 1 . . . . 2 A N . 17311 1 19 . 1 1 3 3 PHE H H 1 8.768 0.01 . 1 . . . . 3 F HN . 17311 1 20 . 1 1 3 3 PHE HA H 1 5.865 0.01 . 1 . . . . 3 F HA . 17311 1 21 . 1 1 3 3 PHE HB2 H 1 3.158 0.01 . 2 . . . . 3 F HB2 . 17311 1 22 . 1 1 3 3 PHE HB3 H 1 3.417 0.01 . 2 . . . . 3 F HB3 . 17311 1 23 . 1 1 3 3 PHE HD1 H 1 6.657 0.01 . 3 . . . . 3 F HD* . 17311 1 24 . 1 1 3 3 PHE HD2 H 1 6.657 0.01 . 3 . . . . 3 F HD* . 17311 1 25 . 1 1 3 3 PHE HE1 H 1 6.958 0.01 . 3 . . . . 3 F HE* . 17311 1 26 . 1 1 3 3 PHE HE2 H 1 6.958 0.01 . 3 . . . . 3 F HE* . 17311 1 27 . 1 1 3 3 PHE HZ H 1 7.467 0.01 . 1 . . . . 3 F HZ . 17311 1 28 . 1 1 3 3 PHE C C 13 174.250 0.02 . 1 . . . . 3 F C . 17311 1 29 . 1 1 3 3 PHE CA C 13 54.374 0.02 . 1 . . . . 3 F CA . 17311 1 30 . 1 1 3 3 PHE CB C 13 41.692 0.02 . 1 . . . . 3 F CB . 17311 1 31 . 1 1 3 3 PHE N N 15 120.147 0.05 . 1 . . . . 3 F N . 17311 1 32 . 1 1 4 4 LEU H H 1 8.446 0.01 . 1 . . . . 4 L HN . 17311 1 33 . 1 1 4 4 LEU HA H 1 5.879 0.01 . 1 . . . . 4 L HA . 17311 1 34 . 1 1 4 4 LEU HB2 H 1 1.895 0.01 . 2 . . . . 4 L HB2 . 17311 1 35 . 1 1 4 4 LEU HB3 H 1 1.639 0.01 . 2 . . . . 4 L HB3 . 17311 1 36 . 1 1 4 4 LEU HG H 1 2.490 0.01 . 1 . . . . 4 L HG . 17311 1 37 . 1 1 4 4 LEU HD11 H 1 0.949 0.01 . 1 . . . . 4 L HD1* . 17311 1 38 . 1 1 4 4 LEU HD12 H 1 0.949 0.01 . 1 . . . . 4 L HD1* . 17311 1 39 . 1 1 4 4 LEU HD13 H 1 0.949 0.01 . 1 . . . . 4 L HD1* . 17311 1 40 . 1 1 4 4 LEU HD21 H 1 0.506 0.01 . 1 . . . . 4 L HD2* . 17311 1 41 . 1 1 4 4 LEU HD22 H 1 0.506 0.01 . 1 . . . . 4 L HD2* . 17311 1 42 . 1 1 4 4 LEU HD23 H 1 0.506 0.01 . 1 . . . . 4 L HD2* . 17311 1 43 . 1 1 4 4 LEU C C 13 175.013 0.02 . 1 . . . . 4 L C . 17311 1 44 . 1 1 4 4 LEU CA C 13 54.382 0.02 . 1 . . . . 4 L CA . 17311 1 45 . 1 1 4 4 LEU CB C 13 47.493 0.02 . 1 . . . . 4 L CB . 17311 1 46 . 1 1 4 4 LEU CD1 C 13 26.684 0.02 . 2 . . . . 4 L CD1 . 17311 1 47 . 1 1 4 4 LEU CD2 C 13 30.199 0.02 . 2 . . . . 4 L CD2 . 17311 1 48 . 1 1 4 4 LEU N N 15 124.590 0.05 . 1 . . . . 4 L N . 17311 1 49 . 1 1 5 5 TRP H H 1 8.883 0.01 . 1 . . . . 5 W HN . 17311 1 50 . 1 1 5 5 TRP HA H 1 5.525 0.01 . 1 . . . . 5 W HA . 17311 1 51 . 1 1 5 5 TRP HB2 H 1 3.216 0.01 . 2 . . . . 5 W HB2 . 17311 1 52 . 1 1 5 5 TRP HB3 H 1 3.490 0.01 . 2 . . . . 5 W HB3 . 17311 1 53 . 1 1 5 5 TRP HD1 H 1 6.916 0.01 . 1 . . . . 5 W HD1 . 17311 1 54 . 1 1 5 5 TRP HE1 H 1 11.077 0.01 . 1 . . . . 5 W HE1 . 17311 1 55 . 1 1 5 5 TRP HE3 H 1 7.032 0.01 . 1 . . . . 5 W HE3 . 17311 1 56 . 1 1 5 5 TRP HZ2 H 1 7.284 0.01 . 1 . . . . 5 W HZ2 . 17311 1 57 . 1 1 5 5 TRP HZ3 H 1 7.135 0.01 . 1 . . . . 5 W HZ3 . 17311 1 58 . 1 1 5 5 TRP HH2 H 1 7.528 0.01 . 1 . . . . 5 W HH2 . 17311 1 59 . 1 1 5 5 TRP C C 13 171.708 0.02 . 1 . . . . 5 W C . 17311 1 60 . 1 1 5 5 TRP CA C 13 58.563 0.02 . 1 . . . . 5 W CA . 17311 1 61 . 1 1 5 5 TRP CB C 13 33.831 0.02 . 1 . . . . 5 W CB . 17311 1 62 . 1 1 5 5 TRP N N 15 126.313 0.05 . 1 . . . . 5 W N . 17311 1 63 . 1 1 6 6 ALA H H 1 10.551 0.01 . 1 . . . . 6 A HN . 17311 1 64 . 1 1 6 6 ALA HA H 1 5.538 0.01 . 1 . . . . 6 A HA . 17311 1 65 . 1 1 6 6 ALA HB1 H 1 1.648 0.01 . 1 . . . . 6 A HB* . 17311 1 66 . 1 1 6 6 ALA HB2 H 1 1.648 0.01 . 1 . . . . 6 A HB* . 17311 1 67 . 1 1 6 6 ALA HB3 H 1 1.648 0.01 . 1 . . . . 6 A HB* . 17311 1 68 . 1 1 6 6 ALA C C 13 176.521 0.02 . 1 . . . . 6 A C . 17311 1 69 . 1 1 6 6 ALA CA C 13 50.255 0.02 . 1 . . . . 6 A CA . 17311 1 70 . 1 1 6 6 ALA CB C 13 24.165 0.02 . 1 . . . . 6 A CB . 17311 1 71 . 1 1 6 6 ALA N N 15 124.911 0.05 . 1 . . . . 6 A N . 17311 1 72 . 1 1 7 7 GLN H H 1 9.149 0.01 . 1 . . . . 7 Q HN . 17311 1 73 . 1 1 7 7 GLN HA H 1 6.302 0.01 . 1 . . . . 7 Q HA . 17311 1 74 . 1 1 7 7 GLN HB2 H 1 2.134 0.01 . 2 . . . . 7 Q HB2 . 17311 1 75 . 1 1 7 7 GLN HB3 H 1 1.969 0.01 . 2 . . . . 7 Q HB3 . 17311 1 76 . 1 1 7 7 GLN HG2 H 1 2.431 0.01 . 2 . . . . 7 Q HG2 . 17311 1 77 . 1 1 7 7 GLN HG3 H 1 2.143 0.01 . 2 . . . . 7 Q HG3 . 17311 1 78 . 1 1 7 7 GLN HE21 H 1 6.826 0.01 . 2 . . . . 7 Q HE21 . 17311 1 79 . 1 1 7 7 GLN HE22 H 1 7.519 0.01 . 2 . . . . 7 Q HE22 . 17311 1 80 . 1 1 7 7 GLN C C 13 173.922 0.02 . 1 . . . . 7 Q C . 17311 1 81 . 1 1 7 7 GLN CA C 13 53.337 0.02 . 1 . . . . 7 Q CA . 17311 1 82 . 1 1 7 7 GLN CB C 13 36.455 0.02 . 1 . . . . 7 Q CB . 17311 1 83 . 1 1 7 7 GLN CG C 13 32.745 0.02 . 1 . . . . 7 Q CG . 17311 1 84 . 1 1 7 7 GLN N N 15 114.615 0.05 . 1 . . . . 7 Q N . 17311 1 85 . 1 1 7 7 GLN NE2 N 15 111.537 0.05 . 1 . . . . 7 Q NE2 . 17311 1 86 . 1 1 8 8 ASP H H 1 8.262 0.01 . 1 . . . . 8 D HN . 17311 1 87 . 1 1 8 8 ASP HA H 1 4.724 0.01 . 1 . . . . 8 D HA . 17311 1 88 . 1 1 8 8 ASP HB2 H 1 2.729 0.01 . 2 . . . . 8 D HB2 . 17311 1 89 . 1 1 8 8 ASP HB3 H 1 2.857 0.01 . 2 . . . . 8 D HB3 . 17311 1 90 . 1 1 8 8 ASP C C 13 178.286 0.02 . 1 . . . . 8 D C . 17311 1 91 . 1 1 8 8 ASP CA C 13 53.124 0.02 . 1 . . . . 8 D CA . 17311 1 92 . 1 1 8 8 ASP CB C 13 41.707 0.02 . 1 . . . . 8 D CB . 17311 1 93 . 1 1 8 8 ASP N N 15 120.398 0.05 . 1 . . . . 8 D N . 17311 1 94 . 1 1 9 9 ARG H H 1 7.698 0.01 . 1 . . . . 9 R HN . 17311 1 95 . 1 1 9 9 ARG HA H 1 4.199 0.01 . 1 . . . . 9 R HA . 17311 1 96 . 1 1 9 9 ARG HB2 H 1 1.819 0.01 . 2 . . . . 9 R HB2 . 17311 1 97 . 1 1 9 9 ARG HB3 H 1 1.594 0.01 . 2 . . . . 9 R HB3 . 17311 1 98 . 1 1 9 9 ARG HG2 H 1 1.454 0.01 . 2 . . . . 9 R HG2 . 17311 1 99 . 1 1 9 9 ARG HD2 H 1 3.510 0.01 . 2 . . . . 9 R HD2 . 17311 1 100 . 1 1 9 9 ARG HD3 H 1 3.101 0.01 . 2 . . . . 9 R HD3 . 17311 1 101 . 1 1 9 9 ARG HE H 1 7.248 0.01 . 1 . . . . 9 R HE . 17311 1 102 . 1 1 9 9 ARG C C 13 176.676 0.02 . 1 . . . . 9 R C . 17311 1 103 . 1 1 9 9 ARG CA C 13 59.498 0.02 . 1 . . . . 9 R CA . 17311 1 104 . 1 1 9 9 ARG CB C 13 30.699 0.02 . 1 . . . . 9 R CB . 17311 1 105 . 1 1 9 9 ARG CZ C 13 159.500 0.02 . 1 . . . . 9 R CZ . 17311 1 106 . 1 1 9 9 ARG N N 15 114.785 0.05 . 1 . . . . 9 R N . 17311 1 107 . 1 1 9 9 ARG NE N 15 85.127 0.05 . 1 . . . . 9 R NE . 17311 1 108 . 1 1 10 10 ASP H H 1 8.472 0.01 . 1 . . . . 10 D HN . 17311 1 109 . 1 1 10 10 ASP HA H 1 5.036 0.01 . 1 . . . . 10 D HA . 17311 1 110 . 1 1 10 10 ASP HB2 H 1 2.655 0.01 . 2 . . . . 10 D HB2 . 17311 1 111 . 1 1 10 10 ASP HB3 H 1 2.984 0.01 . 2 . . . . 10 D HB3 . 17311 1 112 . 1 1 10 10 ASP C C 13 176.248 0.02 . 1 . . . . 10 D C . 17311 1 113 . 1 1 10 10 ASP CA C 13 54.665 0.02 . 1 . . . . 10 D CA . 17311 1 114 . 1 1 10 10 ASP CB C 13 43.452 0.02 . 1 . . . . 10 D CB . 17311 1 115 . 1 1 10 10 ASP N N 15 119.031 0.05 . 1 . . . . 10 D N . 17311 1 116 . 1 1 11 11 GLY H H 1 8.006 0.01 . 1 . . . . 11 G HN . 17311 1 117 . 1 1 11 11 GLY HA2 H 1 4.554 0.01 . 2 . . . . 11 G HA2 . 17311 1 118 . 1 1 11 11 GLY HA3 H 1 3.477 0.01 . 2 . . . . 11 G HA3 . 17311 1 119 . 1 1 11 11 GLY C C 13 172.983 0.02 . 1 . . . . 11 G C . 17311 1 120 . 1 1 11 11 GLY CA C 13 46.381 0.02 . 1 . . . . 11 G CA . 17311 1 121 . 1 1 11 11 GLY N N 15 107.628 0.05 . 1 . . . . 11 G N . 17311 1 122 . 1 1 12 12 LEU H H 1 9.147 0.01 . 1 . . . . 12 L HN . 17311 1 123 . 1 1 12 12 LEU HA H 1 4.252 0.01 . 1 . . . . 12 L HA . 17311 1 124 . 1 1 12 12 LEU HB2 H 1 1.926 0.01 . 2 . . . . 12 L HB2 . 17311 1 125 . 1 1 12 12 LEU HB3 H 1 1.792 0.01 . 2 . . . . 12 L HB3 . 17311 1 126 . 1 1 12 12 LEU HG H 1 1.766 0.01 . 1 . . . . 12 L HG . 17311 1 127 . 1 1 12 12 LEU HD11 H 1 0.910 0.01 . 2 . . . . 12 L HD1* . 17311 1 128 . 1 1 12 12 LEU HD12 H 1 0.910 0.01 . 2 . . . . 12 L HD1* . 17311 1 129 . 1 1 12 12 LEU HD13 H 1 0.910 0.01 . 2 . . . . 12 L HD1* . 17311 1 130 . 1 1 12 12 LEU HD21 H 1 0.802 0.01 . 2 . . . . 12 L HD2* . 17311 1 131 . 1 1 12 12 LEU HD22 H 1 0.802 0.01 . 2 . . . . 12 L HD2* . 17311 1 132 . 1 1 12 12 LEU HD23 H 1 0.802 0.01 . 2 . . . . 12 L HD2* . 17311 1 133 . 1 1 12 12 LEU C C 13 177.977 0.02 . 1 . . . . 12 L C . 17311 1 134 . 1 1 12 12 LEU CA C 13 57.771 0.02 . 1 . . . . 12 L CA . 17311 1 135 . 1 1 12 12 LEU CB C 13 44.914 0.02 . 1 . . . . 12 L CB . 17311 1 136 . 1 1 12 12 LEU CG C 13 27.754 0.02 . 1 . . . . 12 L CG . 17311 1 137 . 1 1 12 12 LEU CD1 C 13 24.050 0.02 . 2 . . . . 12 L CD1 . 17311 1 138 . 1 1 12 12 LEU CD2 C 13 27.507 0.02 . 2 . . . . 12 L CD2 . 17311 1 139 . 1 1 12 12 LEU N N 15 125.690 0.05 . 1 . . . . 12 L N . 17311 1 140 . 1 1 13 13 ILE H H 1 9.097 0.01 . 1 . . . . 13 I HN . 17311 1 141 . 1 1 13 13 ILE HA H 1 5.317 0.01 . 1 . . . . 13 I HA . 17311 1 142 . 1 1 13 13 ILE HB H 1 2.519 0.01 . 1 . . . . 13 I HB . 17311 1 143 . 1 1 13 13 ILE HG12 H 1 0.949 0.01 . 2 . . . . 13 I HG12 . 17311 1 144 . 1 1 13 13 ILE HG13 H 1 0.647 0.01 . 2 . . . . 13 I HG13 . 17311 1 145 . 1 1 13 13 ILE HG21 H 1 1.322 0.01 . 1 . . . . 13 I HG2* . 17311 1 146 . 1 1 13 13 ILE HG22 H 1 1.322 0.01 . 1 . . . . 13 I HG2* . 17311 1 147 . 1 1 13 13 ILE HG23 H 1 1.322 0.01 . 1 . . . . 13 I HG2* . 17311 1 148 . 1 1 13 13 ILE HD11 H 1 0.823 0.01 . . . . . . 13 I HD1* . 17311 1 149 . 1 1 13 13 ILE HD12 H 1 0.823 0.01 . . . . . . 13 I HD1* . 17311 1 150 . 1 1 13 13 ILE HD13 H 1 0.823 0.01 . . . . . . 13 I HD1* . 17311 1 151 . 1 1 13 13 ILE C C 13 176.406 0.02 . 1 . . . . 13 I C . 17311 1 152 . 1 1 13 13 ILE CA C 13 62.052 0.02 . 1 . . . . 13 I CA . 17311 1 153 . 1 1 13 13 ILE CB C 13 42.593 0.02 . 1 . . . . 13 I CB . 17311 1 154 . 1 1 13 13 ILE CG2 C 13 18.630 0.02 . 1 . . . . 13 I CG2 . 17311 1 155 . 1 1 13 13 ILE CD1 C 13 14.147 0.02 . 1 . . . . 13 I CD1 . 17311 1 156 . 1 1 13 13 ILE N N 15 111.186 0.05 . 1 . . . . 13 I N . 17311 1 157 . 1 1 14 14 GLY H H 1 7.811 0.01 . 1 . . . . 14 G HN . 17311 1 158 . 1 1 14 14 GLY HA2 H 1 4.837 0.01 . 2 . . . . 14 G HA2 . 17311 1 159 . 1 1 14 14 GLY HA3 H 1 3.752 0.01 . 2 . . . . 14 G HA3 . 17311 1 160 . 1 1 14 14 GLY C C 13 170.935 0.02 . 1 . . . . 14 G C . 17311 1 161 . 1 1 14 14 GLY CA C 13 46.007 0.02 . 1 . . . . 14 G CA . 17311 1 162 . 1 1 14 14 GLY N N 15 106.438 0.05 . 1 . . . . 14 G N . 17311 1 163 . 1 1 15 15 LYS H H 1 8.698 0.01 . 1 . . . . 15 K HN . 17311 1 164 . 1 1 15 15 LYS HA H 1 4.141 0.01 . 1 . . . . 15 K HA . 17311 1 165 . 1 1 15 15 LYS HB2 H 1 1.809 0.01 . 2 . . . . 15 K HB2 . 17311 1 166 . 1 1 15 15 LYS HB3 H 1 2.039 0.01 . 2 . . . . 15 K HB3 . 17311 1 167 . 1 1 15 15 LYS HG2 H 1 0.913 0.01 . 2 . . . . 15 K HG2 . 17311 1 168 . 1 1 15 15 LYS HG3 H 1 1.104 0.01 . 2 . . . . 15 K HG3 . 17311 1 169 . 1 1 15 15 LYS HD2 H 1 1.229 0.01 . 2 . . . . 15 K HD* . 17311 1 170 . 1 1 15 15 LYS HD3 H 1 1.229 0.01 . 2 . . . . 15 K HD* . 17311 1 171 . 1 1 15 15 LYS HE2 H 1 2.588 0.01 . 2 . . . . 15 K HE* . 17311 1 172 . 1 1 15 15 LYS HE3 H 1 2.588 0.01 . 2 . . . . 15 K HE* . 17311 1 173 . 1 1 15 15 LYS C C 13 173.951 0.02 . 1 . . . . 15 K C . 17311 1 174 . 1 1 15 15 LYS CA C 13 57.142 0.02 . 1 . . . . 15 K CA . 17311 1 175 . 1 1 15 15 LYS CB C 13 36.956 0.02 . 1 . . . . 15 K CB . 17311 1 176 . 1 1 15 15 LYS N N 15 122.508 0.05 . 1 . . . . 15 K N . 17311 1 177 . 1 1 16 16 ASP H H 1 10.075 0.01 . 1 . . . . 16 D HN . 17311 1 178 . 1 1 16 16 ASP HA H 1 4.184 0.01 . 1 . . . . 16 D HA . 17311 1 179 . 1 1 16 16 ASP HB2 H 1 2.436 0.01 . 2 . . . . 16 D HB2 . 17311 1 180 . 1 1 16 16 ASP HB3 H 1 2.886 0.01 . 2 . . . . 16 D HB3 . 17311 1 181 . 1 1 16 16 ASP C C 13 175.220 0.02 . 1 . . . . 16 D C . 17311 1 182 . 1 1 16 16 ASP CA C 13 55.998 0.02 . 1 . . . . 16 D CA . 17311 1 183 . 1 1 16 16 ASP CB C 13 40.471 0.02 . 1 . . . . 16 D CB . 17311 1 184 . 1 1 16 16 ASP N N 15 129.290 0.05 . 1 . . . . 16 D N . 17311 1 185 . 1 1 17 17 GLY H H 1 9.376 0.01 . 1 . . . . 17 G HN . 17311 1 186 . 1 1 17 17 GLY HA2 H 1 3.995 0.01 . 2 . . . . 17 G HA2 . 17311 1 187 . 1 1 17 17 GLY HA3 H 1 3.174 0.01 . 2 . . . . 17 G HA3 . 17311 1 188 . 1 1 17 17 GLY C C 13 172.983 0.02 . 1 . . . . 17 G C . 17311 1 189 . 1 1 17 17 GLY CA C 13 46.370 0.02 . 1 . . . . 17 G CA . 17311 1 190 . 1 1 17 17 GLY N N 15 104.504 0.05 . 1 . . . . 17 G N . 17311 1 191 . 1 1 18 18 HIS H H 1 7.812 0.01 . 1 . . . . 18 H HN . 17311 1 192 . 1 1 18 18 HIS HA H 1 5.017 0.01 . 1 . . . . 18 H HA . 17311 1 193 . 1 1 18 18 HIS HB2 H 1 3.185 0.01 . 2 . . . . 18 H HB2 . 17311 1 194 . 1 1 18 18 HIS HB3 H 1 3.314 0.01 . 2 . . . . 18 H HB3 . 17311 1 195 . 1 1 18 18 HIS HD1 H 1 8.268 0.01 . 1 . . . . 18 H HD1 . 17311 1 196 . 1 1 18 18 HIS HD2 H 1 7.192 0.01 . 1 . . . . 18 H HD2 . 17311 1 197 . 1 1 18 18 HIS HE1 H 1 6.902 0.01 . 1 . . . . 18 H HE1 . 17311 1 198 . 1 1 18 18 HIS HE2 H 1 7.418 0.01 . 1 . . . . 18 H HE2 . 17311 1 199 . 1 1 18 18 HIS C C 13 174.302 0.02 . 1 . . . . 18 H C . 17311 1 200 . 1 1 18 18 HIS CA C 13 54.715 0.02 . 1 . . . . 18 H CA . 17311 1 201 . 1 1 18 18 HIS CB C 13 31.350 0.02 . 1 . . . . 18 H CB . 17311 1 202 . 1 1 18 18 HIS N N 15 116.504 0.05 . 1 . . . . 18 H N . 17311 1 203 . 1 1 19 19 LEU H H 1 8.759 0.01 . 1 . . . . 19 L HN . 17311 1 204 . 1 1 19 19 LEU HA H 1 4.518 0.01 . 1 . . . . 19 L HA . 17311 1 205 . 1 1 19 19 LEU HB2 H 1 1.546 0.01 . 2 . . . . 19 L HB2 . 17311 1 206 . 1 1 19 19 LEU HB3 H 1 1.643 0.01 . 2 . . . . 19 L HB3 . 17311 1 207 . 1 1 19 19 LEU HD11 H 1 0.442 0.01 . 1 . . . . 19 L HD1* . 17311 1 208 . 1 1 19 19 LEU HD12 H 1 0.442 0.01 . 1 . . . . 19 L HD1* . 17311 1 209 . 1 1 19 19 LEU HD13 H 1 0.442 0.01 . 1 . . . . 19 L HD1* . 17311 1 210 . 1 1 19 19 LEU HD21 H 1 0.860 0.01 . 1 . . . . 19 L HD2* . 17311 1 211 . 1 1 19 19 LEU HD22 H 1 0.860 0.01 . 1 . . . . 19 L HD2* . 17311 1 212 . 1 1 19 19 LEU HD23 H 1 0.860 0.01 . 1 . . . . 19 L HD2* . 17311 1 213 . 1 1 19 19 LEU CA C 13 54.808 0.02 . 1 . . . . 19 L CA . 17311 1 214 . 1 1 19 19 LEU CB C 13 42.732 0.02 . 1 . . . . 19 L CB . 17311 1 215 . 1 1 19 19 LEU CD2 C 13 24.773 0.02 . 2 . . . . 19 L CD2 . 17311 1 216 . 1 1 19 19 LEU N N 15 121.355 0.05 . 1 . . . . 19 L N . 17311 1 217 . 1 1 20 20 PRO HA H 1 4.324 0.01 . 1 . . . . 20 P HA . 17311 1 218 . 1 1 20 20 PRO HD2 H 1 3.174 0.01 . 2 . . . . 20 P HD1 . 17311 1 219 . 1 1 20 20 PRO HD3 H 1 0.217 0.01 . 2 . . . . 20 P HD2 . 17311 1 220 . 1 1 20 20 PRO C C 13 173.133 0.02 . 1 . . . . 20 P C . 17311 1 221 . 1 1 20 20 PRO CD C 13 49.593 0.02 . 1 . . . . 20 P CD . 17311 1 222 . 1 1 21 21 TRP H H 1 5.781 0.01 . 1 . . . . 21 W HN . 17311 1 223 . 1 1 21 21 TRP HA H 1 4.612 0.01 . 1 . . . . 21 W HA . 17311 1 224 . 1 1 21 21 TRP HB2 H 1 2.450 0.01 . 2 . . . . 21 W HB2 . 17311 1 225 . 1 1 21 21 TRP HB3 H 1 2.297 0.01 . 2 . . . . 21 W HB3 . 17311 1 226 . 1 1 21 21 TRP HD1 H 1 6.529 0.01 . 1 . . . . 21 W HD1 . 17311 1 227 . 1 1 21 21 TRP HE1 H 1 10.388 0.01 . 1 . . . . 21 W HE1 . 17311 1 228 . 1 1 21 21 TRP HE3 H 1 6.033 0.01 . 1 . . . . 21 W HE3 . 17311 1 229 . 1 1 21 21 TRP HZ2 H 1 7.168 0.01 . 1 . . . . 21 W HZ2 . 17311 1 230 . 1 1 21 21 TRP HZ3 H 1 6.555 0.01 . 1 . . . . 21 W HZ3 . 17311 1 231 . 1 1 21 21 TRP HH2 H 1 7.625 0.01 . 1 . . . . 21 W HH2 . 17311 1 232 . 1 1 21 21 TRP C C 13 173.479 0.02 . 1 . . . . 21 W C . 17311 1 233 . 1 1 21 21 TRP CA C 13 56.028 0.02 . 1 . . . . 21 W CA . 17311 1 234 . 1 1 21 21 TRP CB C 13 30.644 0.02 . 1 . . . . 21 W CB . 17311 1 235 . 1 1 21 21 TRP N N 15 110.725 0.05 . 1 . . . . 21 W N . 17311 1 236 . 1 1 22 22 HIS H H 1 8.531 0.01 . 1 . . . . 22 H HN . 17311 1 237 . 1 1 22 22 HIS HA H 1 4.817 0.01 . 1 . . . . 22 H HA . 17311 1 238 . 1 1 22 22 HIS HB2 H 1 3.069 0.01 . 2 . . . . 22 H HB2 . 17311 1 239 . 1 1 22 22 HIS HB3 H 1 2.940 0.01 . 2 . . . . 22 H HB3 . 17311 1 240 . 1 1 22 22 HIS HD2 H 1 7.083 0.01 . 1 . . . . 22 H HD2 . 17311 1 241 . 1 1 22 22 HIS HE2 H 1 7.301 0.01 . 1 . . . . 22 H HE2 . 17311 1 242 . 1 1 22 22 HIS C C 13 173.282 0.02 . 1 . . . . 22 H C . 17311 1 243 . 1 1 22 22 HIS CA C 13 56.191 0.02 . 1 . . . . 22 H CA . 17311 1 244 . 1 1 22 22 HIS CB C 13 31.983 0.02 . 1 . . . . 22 H CB . 17311 1 245 . 1 1 22 22 HIS N N 15 116.923 0.05 . 1 . . . . 22 H N . 17311 1 246 . 1 1 23 23 LEU H H 1 9.035 0.01 . 1 . . . . 23 L HN . 17311 1 247 . 1 1 23 23 LEU HA H 1 4.781 0.01 . 1 . . . . 23 L HA . 17311 1 248 . 1 1 23 23 LEU HB2 H 1 1.412 0.01 . 2 . . . . 23 L HB2 . 17311 1 249 . 1 1 23 23 LEU HB3 H 1 1.294 0.01 . 2 . . . . 23 L HB3 . 17311 1 250 . 1 1 23 23 LEU HG H 1 1.474 0.01 . 1 . . . . 23 L HG . 17311 1 251 . 1 1 23 23 LEU HD11 H 1 0.430 0.01 . 1 . . . . 23 L HD1* . 17311 1 252 . 1 1 23 23 LEU HD12 H 1 0.430 0.01 . 1 . . . . 23 L HD1* . 17311 1 253 . 1 1 23 23 LEU HD13 H 1 0.430 0.01 . 1 . . . . 23 L HD1* . 17311 1 254 . 1 1 23 23 LEU HD21 H 1 0.173 0.01 . 1 . . . . 23 L HD2* . 17311 1 255 . 1 1 23 23 LEU HD22 H 1 0.173 0.01 . 1 . . . . 23 L HD2* . 17311 1 256 . 1 1 23 23 LEU HD23 H 1 0.173 0.01 . 1 . . . . 23 L HD2* . 17311 1 257 . 1 1 23 23 LEU CA C 13 51.824 0.02 . 1 . . . . 23 L CA . 17311 1 258 . 1 1 23 23 LEU CB C 13 43.137 0.02 . 1 . . . . 23 L CB . 17311 1 259 . 1 1 23 23 LEU CD1 C 13 25.461 0.02 . 2 . . . . 23 L CD1 . 17311 1 260 . 1 1 23 23 LEU CD2 C 13 25.256 0.02 . 2 . . . . 23 L CD2 . 17311 1 261 . 1 1 23 23 LEU N N 15 127.341 0.05 . 1 . . . . 23 L N . 17311 1 262 . 1 1 24 24 PRO HA H 1 4.222 0.01 . 1 . . . . 24 P HA . 17311 1 263 . 1 1 24 24 PRO HB2 H 1 2.166 0.01 . . . . . . 24 P HB* . 17311 1 264 . 1 1 24 24 PRO HB3 H 1 2.166 0.01 . . . . . . 24 P HB* . 17311 1 265 . 1 1 24 24 PRO HG2 H 1 2.157 0.01 . 2 . . . . 24 P HG2 . 17311 1 266 . 1 1 24 24 PRO HG3 H 1 2.072 0.01 . 2 . . . . 24 P HG3 . 17311 1 267 . 1 1 24 24 PRO HD2 H 1 3.732 0.01 . . . . . . 24 P HD* . 17311 1 268 . 1 1 24 24 PRO HD3 H 1 3.732 0.01 . . . . . . 24 P HD* . 17311 1 269 . 1 1 24 24 PRO CD C 13 51.640 0.02 . 1 . . . . 24 P CD . 17311 1 270 . 1 1 25 25 ASP H H 1 8.608 0.01 . 1 . . . . 25 D HN . 17311 1 271 . 1 1 25 25 ASP HA H 1 4.719 0.01 . 1 . . . . 25 D HA . 17311 1 272 . 1 1 25 25 ASP HB2 H 1 3.055 0.01 . 2 . . . . 25 D HB2 . 17311 1 273 . 1 1 25 25 ASP HB3 H 1 2.728 0.01 . 2 . . . . 25 D HB3 . 17311 1 274 . 1 1 25 25 ASP C C 13 177.015 0.02 . 1 . . . . 25 D C . 17311 1 275 . 1 1 25 25 ASP CA C 13 54.485 0.02 . 1 . . . . 25 D CA . 17311 1 276 . 1 1 25 25 ASP CB C 13 40.821 0.02 . 1 . . . . 25 D CB . 17311 1 277 . 1 1 25 25 ASP N N 15 115.911 0.05 . 1 . . . . 25 D N . 17311 1 278 . 1 1 26 26 ASP H H 1 7.597 0.01 . 1 . . . . 26 D HN . 17311 1 279 . 1 1 26 26 ASP HA H 1 4.844 0.01 . 1 . . . . 26 D HA . 17311 1 280 . 1 1 26 26 ASP HB3 H 1 2.676 0.01 . 2 . . . . 26 D HB3 . 17311 1 281 . 1 1 26 26 ASP C C 13 178.002 0.02 . 1 . . . . 26 D C . 17311 1 282 . 1 1 26 26 ASP CA C 13 57.830 0.02 . 1 . . . . 26 D CA . 17311 1 283 . 1 1 26 26 ASP CB C 13 42.754 0.02 . 1 . . . . 26 D CB . 17311 1 284 . 1 1 26 26 ASP N N 15 120.818 0.05 . 1 . . . . 26 D N . 17311 1 285 . 1 1 27 27 LEU H H 1 8.060 0.01 . 1 . . . . 27 L HN . 17311 1 286 . 1 1 27 27 LEU HA H 1 4.201 0.01 . 1 . . . . 27 L HA . 17311 1 287 . 1 1 27 27 LEU HB2 H 1 1.686 0.01 . 2 . . . . 27 L HB2 . 17311 1 288 . 1 1 27 27 LEU HB3 H 1 1.609 0.01 . 2 . . . . 27 L HB3 . 17311 1 289 . 1 1 27 27 LEU HG H 1 1.927 0.01 . 1 . . . . 27 L HG . 17311 1 290 . 1 1 27 27 LEU HD11 H 1 0.857 0.01 . 2 . . . . 27 L HD1* . 17311 1 291 . 1 1 27 27 LEU HD12 H 1 0.857 0.01 . 2 . . . . 27 L HD1* . 17311 1 292 . 1 1 27 27 LEU HD13 H 1 0.857 0.01 . 2 . . . . 27 L HD1* . 17311 1 293 . 1 1 27 27 LEU HD21 H 1 0.924 0.01 . 2 . . . . 27 L HD2* . 17311 1 294 . 1 1 27 27 LEU HD22 H 1 0.924 0.01 . 2 . . . . 27 L HD2* . 17311 1 295 . 1 1 27 27 LEU HD23 H 1 0.924 0.01 . 2 . . . . 27 L HD2* . 17311 1 296 . 1 1 27 27 LEU C C 13 179.368 0.02 . 1 . . . . 27 L C . 17311 1 297 . 1 1 27 27 LEU CA C 13 59.008 0.02 . 1 . . . . 27 L CA . 17311 1 298 . 1 1 27 27 LEU CB C 13 42.169 0.02 . 1 . . . . 27 L CB . 17311 1 299 . 1 1 27 27 LEU CD1 C 13 25.141 0.02 . 2 . . . . 27 L CD1 . 17311 1 300 . 1 1 27 27 LEU CD2 C 13 25.314 0.02 . 2 . . . . 27 L CD2 . 17311 1 301 . 1 1 27 27 LEU N N 15 119.941 0.05 . 1 . . . . 27 L N . 17311 1 302 . 1 1 28 28 HIS H H 1 7.997 0.01 . 1 . . . . 28 H HN . 17311 1 303 . 1 1 28 28 HIS HA H 1 4.296 0.01 . 1 . . . . 28 H HA . 17311 1 304 . 1 1 28 28 HIS HB2 H 1 3.222 0.01 . 2 . . . . 28 H HB2 . 17311 1 305 . 1 1 28 28 HIS HB3 H 1 3.200 0.01 . 2 . . . . 28 H HB3 . 17311 1 306 . 1 1 28 28 HIS CA C 13 59.706 0.02 . 1 . . . . 28 H CA . 17311 1 307 . 1 1 28 28 HIS N N 15 116.769 0.05 . 1 . . . . 28 H N . 17311 1 308 . 1 1 29 29 TYR H H 1 8.183 0.01 . 1 . . . . 29 Y HN . 17311 1 309 . 1 1 29 29 TYR HA H 1 4.139 0.01 . 1 . . . . 29 Y HA . 17311 1 310 . 1 1 29 29 TYR HB2 H 1 3.128 0.01 . 2 . . . . 29 Y HB2 . 17311 1 311 . 1 1 29 29 TYR HB3 H 1 3.060 0.01 . 2 . . . . 29 Y HB3 . 17311 1 312 . 1 1 29 29 TYR HD1 H 1 6.816 0.01 . 3 . . . . 29 Y HD* . 17311 1 313 . 1 1 29 29 TYR HD2 H 1 6.816 0.01 . 3 . . . . 29 Y HD* . 17311 1 314 . 1 1 29 29 TYR HE1 H 1 6.472 0.01 . 3 . . . . 29 Y HE* . 17311 1 315 . 1 1 29 29 TYR HE2 H 1 6.472 0.01 . 3 . . . . 29 Y HE* . 17311 1 316 . 1 1 29 29 TYR C C 13 176.123 0.02 . 1 . . . . 29 Y C . 17311 1 317 . 1 1 29 29 TYR CA C 13 62.281 0.02 . 1 . . . . 29 Y CA . 17311 1 318 . 1 1 29 29 TYR CB C 13 39.473 0.02 . 1 . . . . 29 Y CB . 17311 1 319 . 1 1 29 29 TYR CD1 C 13 133.672 0.02 . . . . . . 29 Y CD* . 17311 1 320 . 1 1 29 29 TYR CD2 C 13 133.672 0.02 . . . . . . 29 Y CD* . 17311 1 321 . 1 1 29 29 TYR CE1 C 13 118.623 0.02 . . . . . . 29 Y CE* . 17311 1 322 . 1 1 29 29 TYR CE2 C 13 118.623 0.02 . . . . . . 29 Y CE* . 17311 1 323 . 1 1 30 30 PHE H H 1 9.291 0.01 . 1 . . . . 30 F HN . 17311 1 324 . 1 1 30 30 PHE HA H 1 3.558 0.01 . 1 . . . . 30 F HA . 17311 1 325 . 1 1 30 30 PHE HB2 H 1 3.062 0.01 . 2 . . . . 30 F HB2 . 17311 1 326 . 1 1 30 30 PHE HB3 H 1 3.386 0.01 . 2 . . . . 30 F HB3 . 17311 1 327 . 1 1 30 30 PHE HD1 H 1 6.797 0.01 . 3 . . . . 30 F HD* . 17311 1 328 . 1 1 30 30 PHE HD2 H 1 6.797 0.01 . 3 . . . . 30 F HD* . 17311 1 329 . 1 1 30 30 PHE HE1 H 1 7.114 0.01 . 3 . . . . 30 F HE* . 17311 1 330 . 1 1 30 30 PHE HE2 H 1 7.114 0.01 . 3 . . . . 30 F HE* . 17311 1 331 . 1 1 30 30 PHE HZ H 1 7.200 0.01 . 1 . . . . 30 F HZ . 17311 1 332 . 1 1 30 30 PHE C C 13 180.172 0.02 . 1 . . . . 30 F C . 17311 1 333 . 1 1 30 30 PHE CA C 13 63.188 0.02 . 1 . . . . 30 F CA . 17311 1 334 . 1 1 30 30 PHE CB C 13 39.908 0.02 . 1 . . . . 30 F CB . 17311 1 335 . 1 1 30 30 PHE N N 15 121.173 0.05 . 1 . . . . 30 F N . 17311 1 336 . 1 1 31 31 ARG H H 1 8.102 0.01 . 1 . . . . 31 R HN . 17311 1 337 . 1 1 31 31 ARG HA H 1 3.814 0.01 . 1 . . . . 31 R HA . 17311 1 338 . 1 1 31 31 ARG HB2 H 1 1.832 0.01 . 2 . . . . 31 R HB2 . 17311 1 339 . 1 1 31 31 ARG HB3 H 1 1.956 0.01 . 2 . . . . 31 R HB3 . 17311 1 340 . 1 1 31 31 ARG HG2 H 1 1.553 0.01 . 2 . . . . 31 R HG* . 17311 1 341 . 1 1 31 31 ARG HG3 H 1 1.553 0.01 . 2 . . . . 31 R HG* . 17311 1 342 . 1 1 31 31 ARG HD2 H 1 3.304 0.01 . 2 . . . . 31 R HD2 . 17311 1 343 . 1 1 31 31 ARG HE H 1 7.123 0.01 . 1 . . . . 31 R HE . 17311 1 344 . 1 1 31 31 ARG C C 13 177.636 0.02 . 1 . . . . 31 R C . 17311 1 345 . 1 1 31 31 ARG CA C 13 60.942 0.02 . 1 . . . . 31 R CA . 17311 1 346 . 1 1 31 31 ARG CB C 13 30.783 0.02 . 1 . . . . 31 R CB . 17311 1 347 . 1 1 31 31 ARG CZ C 13 159.500 0.02 . 1 . . . . 31 R CZ . 17311 1 348 . 1 1 31 31 ARG N N 15 118.968 0.05 . 1 . . . . 31 R N . 17311 1 349 . 1 1 31 31 ARG NE N 15 84.340 0.05 . 1 . . . . 31 R NE . 17311 1 350 . 1 1 32 32 ALA H H 1 7.937 0.01 . 1 . . . . 32 A HN . 17311 1 351 . 1 1 32 32 ALA HA H 1 3.872 0.01 . 1 . . . . 32 A HA . 17311 1 352 . 1 1 32 32 ALA HB1 H 1 1.296 0.01 . 1 . . . . 32 A HB* . 17311 1 353 . 1 1 32 32 ALA HB2 H 1 1.296 0.01 . 1 . . . . 32 A HB* . 17311 1 354 . 1 1 32 32 ALA HB3 H 1 1.296 0.01 . 1 . . . . 32 A HB* . 17311 1 355 . 1 1 32 32 ALA C C 13 180.492 0.02 . 1 . . . . 32 A C . 17311 1 356 . 1 1 32 32 ALA CA C 13 55.940 0.02 . 1 . . . . 32 A CA . 17311 1 357 . 1 1 32 32 ALA CB C 13 18.270 0.02 . 1 . . . . 32 A CB . 17311 1 358 . 1 1 32 32 ALA N N 15 121.618 0.05 . 1 . . . . 32 A N . 17311 1 359 . 1 1 33 33 GLN H H 1 7.511 0.01 . 1 . . . . 33 Q HN . 17311 1 360 . 1 1 33 33 GLN HA H 1 4.217 0.01 . 1 . . . . 33 Q HA . 17311 1 361 . 1 1 33 33 GLN HB2 H 1 1.867 0.01 . 2 . . . . 33 Q HB2 . 17311 1 362 . 1 1 33 33 GLN HB3 H 1 1.607 0.01 . 2 . . . . 33 Q HB3 . 17311 1 363 . 1 1 33 33 GLN HG2 H 1 1.608 0.01 . 2 . . . . 33 Q HG2 . 17311 1 364 . 1 1 33 33 GLN HG3 H 1 1.402 0.01 . 2 . . . . 33 Q HG3 . 17311 1 365 . 1 1 33 33 GLN HE21 H 1 6.538 0.01 . 2 . . . . 33 Q HE21 . 17311 1 366 . 1 1 33 33 GLN HE22 H 1 6.047 0.01 . 2 . . . . 33 Q HE22 . 17311 1 367 . 1 1 33 33 GLN C C 13 176.365 0.02 . 1 . . . . 33 Q C . 17311 1 368 . 1 1 33 33 GLN CA C 13 55.669 0.02 . 1 . . . . 33 Q CA . 17311 1 369 . 1 1 33 33 GLN CB C 13 30.589 0.02 . 1 . . . . 33 Q CB . 17311 1 370 . 1 1 33 33 GLN N N 15 111.284 0.05 . 1 . . . . 33 Q N . 17311 1 371 . 1 1 33 33 GLN NE2 N 15 111.681 0.05 . 1 . . . . 33 Q NE2 . 17311 1 372 . 1 1 34 34 THR H H 1 7.200 0.01 . 1 . . . . 34 T HN . 17311 1 373 . 1 1 34 34 THR HA H 1 4.190 0.01 . 1 . . . . 34 T HA . 17311 1 374 . 1 1 34 34 THR HB H 1 3.693 0.01 . 1 . . . . 34 T HB . 17311 1 375 . 1 1 34 34 THR HG1 H 1 3.577 0.01 . 1 . . . . 34 T HG1 . 17311 1 376 . 1 1 34 34 THR HG21 H 1 0.315 0.01 . 1 . . . . 34 T HG2* . 17311 1 377 . 1 1 34 34 THR HG22 H 1 0.315 0.01 . 1 . . . . 34 T HG2* . 17311 1 378 . 1 1 34 34 THR HG23 H 1 0.315 0.01 . 1 . . . . 34 T HG2* . 17311 1 379 . 1 1 34 34 THR C C 13 174.469 0.02 . 1 . . . . 34 T C . 17311 1 380 . 1 1 34 34 THR CA C 13 63.234 0.02 . 1 . . . . 34 T CA . 17311 1 381 . 1 1 34 34 THR CB C 13 72.475 0.02 . 1 . . . . 34 T CB . 17311 1 382 . 1 1 34 34 THR CG2 C 13 22.122 0.02 . 1 . . . . 34 T CG2 . 17311 1 383 . 1 1 34 34 THR N N 15 104.547 0.05 . 1 . . . . 34 T N . 17311 1 384 . 1 1 35 35 VAL H H 1 8.582 0.01 . 1 . . . . 35 V HN . 17311 1 385 . 1 1 35 35 VAL HA H 1 3.670 0.01 . 1 . . . . 35 V HA . 17311 1 386 . 1 1 35 35 VAL HB H 1 2.027 0.01 . 1 . . . . 35 V HB . 17311 1 387 . 1 1 35 35 VAL HG11 H 1 0.923 0.01 . 2 . . . . 35 V HG1* . 17311 1 388 . 1 1 35 35 VAL HG12 H 1 0.923 0.01 . 2 . . . . 35 V HG1* . 17311 1 389 . 1 1 35 35 VAL HG13 H 1 0.923 0.01 . 2 . . . . 35 V HG1* . 17311 1 390 . 1 1 35 35 VAL HG21 H 1 0.923 0.01 . 2 . . . . 35 V HG2* . 17311 1 391 . 1 1 35 35 VAL HG22 H 1 0.923 0.01 . 2 . . . . 35 V HG2* . 17311 1 392 . 1 1 35 35 VAL HG23 H 1 0.923 0.01 . 2 . . . . 35 V HG2* . 17311 1 393 . 1 1 35 35 VAL C C 13 177.313 0.02 . 1 . . . . 35 V C . 17311 1 394 . 1 1 35 35 VAL CA C 13 66.064 0.02 . 1 . . . . 35 V CA . 17311 1 395 . 1 1 35 35 VAL CB C 13 31.852 0.02 . 1 . . . . 35 V CB . 17311 1 396 . 1 1 35 35 VAL CG1 C 13 23.280 0.02 . 2 . . . . 35 V CG1 . 17311 1 397 . 1 1 35 35 VAL CG2 C 13 23.361 0.02 . 2 . . . . 35 V CG2 . 17311 1 398 . 1 1 35 35 VAL N N 15 122.779 0.05 . 1 . . . . 35 V N . 17311 1 399 . 1 1 36 36 GLY H H 1 9.175 0.01 . 1 . . . . 36 G HN . 17311 1 400 . 1 1 36 36 GLY HA2 H 1 4.184 0.01 . 2 . . . . 36 G HA2 . 17311 1 401 . 1 1 36 36 GLY HA3 H 1 3.870 0.01 . 2 . . . . 36 G HA3 . 17311 1 402 . 1 1 36 36 GLY C C 13 174.430 0.02 . 1 . . . . 36 G C . 17311 1 403 . 1 1 36 36 GLY CA C 13 46.225 0.02 . 1 . . . . 36 G CA . 17311 1 404 . 1 1 36 36 GLY N N 15 112.654 0.05 . 1 . . . . 36 G N . 17311 1 405 . 1 1 37 37 LYS H H 1 7.820 0.01 . 1 . . . . 37 K HN . 17311 1 406 . 1 1 37 37 LYS HA H 1 4.691 0.01 . 1 . . . . 37 K HA . 17311 1 407 . 1 1 37 37 LYS HG2 H 1 1.207 0.01 . 2 . . . . 37 K HG2 . 17311 1 408 . 1 1 37 37 LYS HG3 H 1 1.696 0.01 . 2 . . . . 37 K HG3 . 17311 1 409 . 1 1 37 37 LYS C C 13 174.663 0.02 . 1 . . . . 37 K C . 17311 1 410 . 1 1 37 37 LYS CA C 13 55.788 0.02 . 1 . . . . 37 K CA . 17311 1 411 . 1 1 37 37 LYS CB C 13 34.607 0.02 . 1 . . . . 37 K CB . 17311 1 412 . 1 1 37 37 LYS N N 15 120.662 0.05 . 1 . . . . 37 K N . 17311 1 413 . 1 1 38 38 ILE H H 1 8.459 0.01 . 1 . . . . 38 I HN . 17311 1 414 . 1 1 38 38 ILE HA H 1 4.070 0.01 . 1 . . . . 38 I HA . 17311 1 415 . 1 1 38 38 ILE HB H 1 1.812 0.01 . 1 . . . . 38 I HB . 17311 1 416 . 1 1 38 38 ILE HG12 H 1 1.676 0.01 . 2 . . . . 38 I HG12 . 17311 1 417 . 1 1 38 38 ILE HG13 H 1 0.655 0.01 . 2 . . . . 38 I HG13 . 17311 1 418 . 1 1 38 38 ILE HG21 H 1 0.624 0.01 . 1 . . . . 38 I HG2* . 17311 1 419 . 1 1 38 38 ILE HG22 H 1 0.624 0.01 . 1 . . . . 38 I HG2* . 17311 1 420 . 1 1 38 38 ILE HG23 H 1 0.624 0.01 . 1 . . . . 38 I HG2* . 17311 1 421 . 1 1 38 38 ILE HD11 H 1 0.967 0.01 . 1 . . . . 38 I HD1* . 17311 1 422 . 1 1 38 38 ILE HD12 H 1 0.967 0.01 . 1 . . . . 38 I HD1* . 17311 1 423 . 1 1 38 38 ILE HD13 H 1 0.967 0.01 . 1 . . . . 38 I HD1* . 17311 1 424 . 1 1 38 38 ILE C C 13 172.654 0.02 . 1 . . . . 38 I C . 17311 1 425 . 1 1 38 38 ILE CA C 13 62.742 0.02 . 1 . . . . 38 I CA . 17311 1 426 . 1 1 38 38 ILE CG2 C 13 20.332 0.02 . 1 . . . . 38 I CG2 . 17311 1 427 . 1 1 38 38 ILE CD1 C 13 15.552 0.02 . 1 . . . . 38 I CD1 . 17311 1 428 . 1 1 38 38 ILE N N 15 119.218 0.05 . 1 . . . . 38 I N . 17311 1 429 . 1 1 39 39 MET H H 1 8.946 0.01 . 1 . . . . 39 M HN . 17311 1 430 . 1 1 39 39 MET HA H 1 5.089 0.01 . 1 . . . . 39 M HA . 17311 1 431 . 1 1 39 39 MET HB2 H 1 2.123 0.01 . 2 . . . . 39 M HB2 . 17311 1 432 . 1 1 39 39 MET HB3 H 1 2.359 0.01 . 2 . . . . 39 M HB3 . 17311 1 433 . 1 1 39 39 MET HE1 H 1 2.060 0.01 . 1 . . . . 39 M HE* . 17311 1 434 . 1 1 39 39 MET HE2 H 1 2.060 0.01 . 1 . . . . 39 M HE* . 17311 1 435 . 1 1 39 39 MET HE3 H 1 2.060 0.01 . 1 . . . . 39 M HE* . 17311 1 436 . 1 1 39 39 MET C C 13 173.103 0.02 . 1 . . . . 39 M C . 17311 1 437 . 1 1 39 39 MET CA C 13 54.627 0.02 . 1 . . . . 39 M CA . 17311 1 438 . 1 1 39 39 MET CB C 13 35.807 0.02 . 1 . . . . 39 M CB . 17311 1 439 . 1 1 39 39 MET CE C 13 17.716 0.02 . 1 . . . . 39 M CE . 17311 1 440 . 1 1 39 39 MET N N 15 129.555 0.05 . 1 . . . . 39 M N . 17311 1 441 . 1 1 40 40 VAL H H 1 9.023 0.01 . 1 . . . . 40 V HN . 17311 1 442 . 1 1 40 40 VAL HA H 1 4.759 0.01 . 1 . . . . 40 V HA . 17311 1 443 . 1 1 40 40 VAL HB H 1 1.656 0.01 . 1 . . . . 40 V HB . 17311 1 444 . 1 1 40 40 VAL HG11 H 1 0.439 0.01 . 2 . . . . 40 V HG1* . 17311 1 445 . 1 1 40 40 VAL HG12 H 1 0.439 0.01 . 2 . . . . 40 V HG1* . 17311 1 446 . 1 1 40 40 VAL HG13 H 1 0.439 0.01 . 2 . . . . 40 V HG1* . 17311 1 447 . 1 1 40 40 VAL HG21 H 1 0.439 0.01 . 2 . . . . 40 V HG2* . 17311 1 448 . 1 1 40 40 VAL HG22 H 1 0.439 0.01 . 2 . . . . 40 V HG2* . 17311 1 449 . 1 1 40 40 VAL HG23 H 1 0.439 0.01 . 2 . . . . 40 V HG2* . 17311 1 450 . 1 1 40 40 VAL C C 13 175.213 0.02 . 1 . . . . 40 V C . 17311 1 451 . 1 1 40 40 VAL CA C 13 61.375 0.02 . 1 . . . . 40 V CA . 17311 1 452 . 1 1 40 40 VAL CB C 13 33.422 0.02 . 1 . . . . 40 V CB . 17311 1 453 . 1 1 40 40 VAL CG1 C 13 21.692 0.02 . 2 . . . . 40 V CG1 . 17311 1 454 . 1 1 40 40 VAL CG2 C 13 21.692 0.02 . 2 . . . . 40 V CG2 . 17311 1 455 . 1 1 40 40 VAL N N 15 129.271 0.05 . 1 . . . . 40 V N . 17311 1 456 . 1 1 41 41 VAL H H 1 9.018 0.01 . 1 . . . . 41 V HN . 17311 1 457 . 1 1 41 41 VAL HA H 1 5.490 0.01 . 1 . . . . 41 V HA . 17311 1 458 . 1 1 41 41 VAL HB H 1 2.059 0.01 . 1 . . . . 41 V HB . 17311 1 459 . 1 1 41 41 VAL HG11 H 1 0.865 0.01 . 2 . . . . 41 V HG1* . 17311 1 460 . 1 1 41 41 VAL HG12 H 1 0.865 0.01 . 2 . . . . 41 V HG1* . 17311 1 461 . 1 1 41 41 VAL HG13 H 1 0.865 0.01 . 2 . . . . 41 V HG1* . 17311 1 462 . 1 1 41 41 VAL HG21 H 1 1.014 0.01 . 2 . . . . 41 V HG2* . 17311 1 463 . 1 1 41 41 VAL HG22 H 1 1.014 0.01 . 2 . . . . 41 V HG2* . 17311 1 464 . 1 1 41 41 VAL HG23 H 1 1.014 0.01 . 2 . . . . 41 V HG2* . 17311 1 465 . 1 1 41 41 VAL C C 13 175.506 0.02 . 1 . . . . 41 V C . 17311 1 466 . 1 1 41 41 VAL CA C 13 58.065 0.02 . 1 . . . . 41 V CA . 17311 1 467 . 1 1 41 41 VAL CB C 13 37.607 0.02 . 1 . . . . 41 V CB . 17311 1 468 . 1 1 41 41 VAL CG1 C 13 20.501 0.02 . 2 . . . . 41 V CG1 . 17311 1 469 . 1 1 41 41 VAL CG2 C 13 25.038 0.02 . 2 . . . . 41 V CG2 . 17311 1 470 . 1 1 41 41 VAL N N 15 119.095 0.05 . 1 . . . . 41 V N . 17311 1 471 . 1 1 42 42 GLY H H 1 9.162 0.01 . 1 . . . . 42 G HN . 17311 1 472 . 1 1 42 42 GLY HA2 H 1 3.956 0.01 . 2 . . . . 42 G HA2 . 17311 1 473 . 1 1 42 42 GLY HA3 H 1 3.804 0.01 . 2 . . . . 42 G HA3 . 17311 1 474 . 1 1 42 42 GLY C C 13 175.359 0.02 . 1 . . . . 42 G C . 17311 1 475 . 1 1 42 42 GLY CA C 13 45.582 0.02 . 1 . . . . 42 G CA . 17311 1 476 . 1 1 42 42 GLY N N 15 107.598 0.05 . 1 . . . . 42 G N . 17311 1 477 . 1 1 43 43 ARG H H 1 7.466 0.01 . 1 . . . . 43 R HN . 17311 1 478 . 1 1 43 43 ARG HA H 1 3.474 0.01 . 1 . . . . 43 R HA . 17311 1 479 . 1 1 43 43 ARG HB2 H 1 1.820 0.01 . 2 . . . . 43 R HB2 . 17311 1 480 . 1 1 43 43 ARG HB3 H 1 1.940 0.01 . 2 . . . . 43 R HB3 . 17311 1 481 . 1 1 43 43 ARG HG2 H 1 1.290 0.01 . 2 . . . . 43 R HG2 . 17311 1 482 . 1 1 43 43 ARG HG3 H 1 1.160 0.01 . 2 . . . . 43 R HG3 . 17311 1 483 . 1 1 43 43 ARG HD2 H 1 3.082 0.01 . 2 . . . . 43 R HD2 . 17311 1 484 . 1 1 43 43 ARG HD3 H 1 2.675 0.01 . 2 . . . . 43 R HD3 . 17311 1 485 . 1 1 43 43 ARG HE H 1 9.166 0.01 . 1 . . . . 43 R HE . 17311 1 486 . 1 1 43 43 ARG C C 13 178.639 0.02 . 1 . . . . 43 R C . 17311 1 487 . 1 1 43 43 ARG CA C 13 62.090 0.02 . 1 . . . . 43 R CA . 17311 1 488 . 1 1 43 43 ARG CB C 13 29.111 0.02 . 1 . . . . 43 R CB . 17311 1 489 . 1 1 43 43 ARG N N 15 120.463 0.05 . 1 . . . . 43 R N . 17311 1 490 . 1 1 43 43 ARG NE N 15 84.552 0.05 . 1 . . . . 43 R NE . 17311 1 491 . 1 1 44 44 ARG H H 1 6.871 0.01 . 1 . . . . 44 R HN . 17311 1 492 . 1 1 44 44 ARG HA H 1 3.863 0.01 . 1 . . . . 44 R HA . 17311 1 493 . 1 1 44 44 ARG HB2 H 1 1.829 0.01 . 2 . . . . 44 R HB2 . 17311 1 494 . 1 1 44 44 ARG HB3 H 1 1.922 0.01 . 2 . . . . 44 R HB3 . 17311 1 495 . 1 1 44 44 ARG HG2 H 1 1.558 0.01 . 2 . . . . 44 R HG2 . 17311 1 496 . 1 1 44 44 ARG HG3 H 1 1.587 0.01 . 2 . . . . 44 R HG3 . 17311 1 497 . 1 1 44 44 ARG HD2 H 1 3.283 0.01 . 2 . . . . 44 R HD2 . 17311 1 498 . 1 1 44 44 ARG HD3 H 1 3.045 0.01 . 2 . . . . 44 R HD3 . 17311 1 499 . 1 1 44 44 ARG HE H 1 7.494 0.01 . 1 . . . . 44 R HE . 17311 1 500 . 1 1 44 44 ARG C C 13 179.058 0.02 . 1 . . . . 44 R C . 17311 1 501 . 1 1 44 44 ARG CA C 13 61.239 0.02 . 1 . . . . 44 R CA . 17311 1 502 . 1 1 44 44 ARG CB C 13 29.808 0.02 . 1 . . . . 44 R CB . 17311 1 503 . 1 1 44 44 ARG N N 15 113.339 0.05 . 1 . . . . 44 R N . 17311 1 504 . 1 1 44 44 ARG NE N 15 84.071 0.05 . 1 . . . . 44 R NE . 17311 1 505 . 1 1 45 45 THR H H 1 7.471 0.01 . 1 . . . . 45 T HN . 17311 1 506 . 1 1 45 45 THR HA H 1 3.391 0.01 . 1 . . . . 45 T HA . 17311 1 507 . 1 1 45 45 THR HB H 1 3.813 0.01 . 1 . . . . 45 T HB . 17311 1 508 . 1 1 45 45 THR HG1 H 1 6.411 0.01 . 1 . . . . 45 T HG1 . 17311 1 509 . 1 1 45 45 THR HG21 H 1 0.817 0.01 . 1 . . . . 45 T HG2* . 17311 1 510 . 1 1 45 45 THR HG22 H 1 0.817 0.01 . 1 . . . . 45 T HG2* . 17311 1 511 . 1 1 45 45 THR HG23 H 1 0.817 0.01 . 1 . . . . 45 T HG2* . 17311 1 512 . 1 1 45 45 THR C C 13 177.149 0.02 . 1 . . . . 45 T C . 17311 1 513 . 1 1 45 45 THR CA C 13 69.216 0.02 . 1 . . . . 45 T CA . 17311 1 514 . 1 1 45 45 THR CB C 13 68.687 0.02 . 1 . . . . 45 T CB . 17311 1 515 . 1 1 45 45 THR CG2 C 13 22.145 0.02 . 1 . . . . 45 T CG2 . 17311 1 516 . 1 1 45 45 THR N N 15 119.606 0.05 . 1 . . . . 45 T N . 17311 1 517 . 1 1 46 46 TYR H H 1 8.673 0.01 . 1 . . . . 46 Y HN . 17311 1 518 . 1 1 46 46 TYR HA H 1 3.542 0.01 . 1 . . . . 46 Y HA . 17311 1 519 . 1 1 46 46 TYR HB2 H 1 2.852 0.01 . 2 . . . . 46 Y HB* . 17311 1 520 . 1 1 46 46 TYR HB3 H 1 2.852 0.01 . 2 . . . . 46 Y HB* . 17311 1 521 . 1 1 46 46 TYR HD1 H 1 7.011 0.01 . 3 . . . . 46 Y HD* . 17311 1 522 . 1 1 46 46 TYR HD2 H 1 7.011 0.01 . 3 . . . . 46 Y HD* . 17311 1 523 . 1 1 46 46 TYR HE1 H 1 7.129 0.01 . 3 . . . . 46 Y HE* . 17311 1 524 . 1 1 46 46 TYR HE2 H 1 7.129 0.01 . 3 . . . . 46 Y HE* . 17311 1 525 . 1 1 46 46 TYR C C 13 176.460 0.02 . 1 . . . . 46 Y C . 17311 1 526 . 1 1 46 46 TYR CA C 13 62.249 0.02 . 1 . . . . 46 Y CA . 17311 1 527 . 1 1 46 46 TYR CB C 13 39.412 0.02 . 1 . . . . 46 Y CB . 17311 1 528 . 1 1 46 46 TYR CD1 C 13 133.843 0.02 . 3 . . . . 46 Y CD* . 17311 1 529 . 1 1 46 46 TYR CD2 C 13 133.843 0.02 . 3 . . . . 46 Y CD* . 17311 1 530 . 1 1 46 46 TYR N N 15 124.419 0.05 . 1 . . . . 46 Y N . 17311 1 531 . 1 1 47 47 GLU H H 1 7.388 0.01 . 1 . . . . 47 E HN . 17311 1 532 . 1 1 47 47 GLU HA H 1 3.548 0.01 . 1 . . . . 47 E HA . 17311 1 533 . 1 1 47 47 GLU HB2 H 1 1.910 0.01 . 2 . . . . 47 E HB2 . 17311 1 534 . 1 1 47 47 GLU HB3 H 1 2.034 0.01 . 2 . . . . 47 E HB3 . 17311 1 535 . 1 1 47 47 GLU HG2 H 1 2.208 0.01 . 2 . . . . 47 E HG* . 17311 1 536 . 1 1 47 47 GLU HG3 H 1 2.208 0.01 . 2 . . . . 47 E HG* . 17311 1 537 . 1 1 47 47 GLU C C 13 175.913 0.02 . 1 . . . . 47 E C . 17311 1 538 . 1 1 47 47 GLU CA C 13 58.634 0.02 . 1 . . . . 47 E CA . 17311 1 539 . 1 1 47 47 GLU N N 15 110.976 0.05 . 1 . . . . 47 E N . 17311 1 540 . 1 1 48 48 SER H H 1 7.509 0.01 . 1 . . . . 48 S HN . 17311 1 541 . 1 1 48 48 SER HA H 1 4.306 0.01 . 1 . . . . 48 S HA . 17311 1 542 . 1 1 48 48 SER HB2 H 1 3.998 0.01 . 2 . . . . 48 S HB2 . 17311 1 543 . 1 1 48 48 SER HB3 H 1 3.885 0.01 . 2 . . . . 48 S HB3 . 17311 1 544 . 1 1 48 48 SER C C 13 174.884 0.02 . 1 . . . . 48 S C . 17311 1 545 . 1 1 48 48 SER CA C 13 59.908 0.02 . 1 . . . . 48 S CA . 17311 1 546 . 1 1 48 48 SER CB C 13 65.165 0.02 . 1 . . . . 48 S CB . 17311 1 547 . 1 1 48 48 SER N N 15 115.866 0.05 . 1 . . . . 48 S N . 17311 1 548 . 1 1 49 49 PHE H H 1 7.308 0.01 . 1 . . . . 49 F HN . 17311 1 549 . 1 1 49 49 PHE HA H 1 5.049 0.01 . 1 . . . . 49 F HA . 17311 1 550 . 1 1 49 49 PHE HB2 H 1 2.972 0.01 . 2 . . . . 49 F HB2 . 17311 1 551 . 1 1 49 49 PHE HB3 H 1 3.045 0.01 . 2 . . . . 49 F HB3 . 17311 1 552 . 1 1 49 49 PHE HD1 H 1 7.102 0.01 . 3 . . . . 49 F HD* . 17311 1 553 . 1 1 49 49 PHE HD2 H 1 7.102 0.01 . 3 . . . . 49 F HD* . 17311 1 554 . 1 1 49 49 PHE HE1 H 1 7.327 0.01 . 3 . . . . 49 F HE* . 17311 1 555 . 1 1 49 49 PHE HE2 H 1 7.327 0.01 . 3 . . . . 49 F HE* . 17311 1 556 . 1 1 49 49 PHE HZ H 1 7.121 0.01 . 1 . . . . 49 F HZ . 17311 1 557 . 1 1 49 49 PHE CA C 13 53.209 0.02 . 1 . . . . 49 F CA . 17311 1 558 . 1 1 49 49 PHE CB C 13 38.250 0.02 . 1 . . . . 49 F CB . 17311 1 559 . 1 1 49 49 PHE CD1 C 13 132.339 0.02 . 3 . . . . 49 F CD* . 17311 1 560 . 1 1 49 49 PHE CD2 C 13 132.339 0.02 . 3 . . . . 49 F CD* . 17311 1 561 . 1 1 49 49 PHE CE1 C 13 132.687 0.02 . 3 . . . . 49 F CE* . 17311 1 562 . 1 1 49 49 PHE CE2 C 13 132.687 0.02 . 3 . . . . 49 F CE* . 17311 1 563 . 1 1 49 49 PHE N N 15 126.079 0.05 . 1 . . . . 49 F N . 17311 1 564 . 1 1 50 50 PRO HA H 1 4.213 0.01 . 1 . . . . 50 P HA . 17311 1 565 . 1 1 50 50 PRO HB2 H 1 2.299 0.01 . 2 . . . . 50 P HB2 . 17311 1 566 . 1 1 50 50 PRO HD2 H 1 4.164 0.01 . 2 . . . . 50 P HD2 . 17311 1 567 . 1 1 50 50 PRO HD3 H 1 3.913 0.01 . 2 . . . . 50 P HD3 . 17311 1 568 . 1 1 50 50 PRO C C 13 177.000 0.02 . 1 . . . . 50 P C . 17311 1 569 . 1 1 50 50 PRO CA C 13 65.531 0.02 . 1 . . . . 50 P CA . 17311 1 570 . 1 1 50 50 PRO CB C 13 32.697 0.02 . 1 . . . . 50 P CB . 17311 1 571 . 1 1 50 50 PRO CD C 13 51.858 0.02 . 1 . . . . 50 P CD . 17311 1 572 . 1 1 51 51 LYS H H 1 7.413 0.01 . 1 . . . . 51 K HN . 17311 1 573 . 1 1 51 51 LYS HA H 1 4.453 0.01 . 1 . . . . 51 K HA . 17311 1 574 . 1 1 51 51 LYS HB2 H 1 1.532 0.01 . 2 . . . . 51 K HB2 . 17311 1 575 . 1 1 51 51 LYS HB3 H 1 1.628 0.01 . 2 . . . . 51 K HB3 . 17311 1 576 . 1 1 51 51 LYS HG2 H 1 2.038 0.01 . 2 . . . . 51 K HG2 . 17311 1 577 . 1 1 51 51 LYS HG3 H 1 1.889 0.01 . 2 . . . . 51 K HG3 . 17311 1 578 . 1 1 51 51 LYS HD2 H 1 1.262 0.01 . 2 . . . . 51 K HD* . 17311 1 579 . 1 1 51 51 LYS HD3 H 1 1.262 0.01 . 2 . . . . 51 K HD* . 17311 1 580 . 1 1 51 51 LYS C C 13 173.713 0.02 . 1 . . . . 51 K C . 17311 1 581 . 1 1 51 51 LYS CA C 13 55.584 0.02 . 1 . . . . 51 K CA . 17311 1 582 . 1 1 51 51 LYS CB C 13 34.535 0.02 . 1 . . . . 51 K CB . 17311 1 583 . 1 1 51 51 LYS N N 15 116.704 0.05 . 1 . . . . 51 K N . 17311 1 584 . 1 1 52 52 ARG H H 1 8.338 0.01 . 1 . . . . 52 R HN . 17311 1 585 . 1 1 52 52 ARG HA H 1 4.357 0.01 . 1 . . . . 52 R HA . 17311 1 586 . 1 1 52 52 ARG HB2 H 1 1.633 0.01 . 2 . . . . 52 R HB2 . 17311 1 587 . 1 1 52 52 ARG HB3 H 1 1.410 0.01 . 2 . . . . 52 R HB3 . 17311 1 588 . 1 1 52 52 ARG HG2 H 1 0.983 0.01 . 2 . . . . 52 R HG2 . 17311 1 589 . 1 1 52 52 ARG HG3 H 1 1.275 0.01 . 2 . . . . 52 R HG3 . 17311 1 590 . 1 1 52 52 ARG HD2 H 1 2.747 0.01 . 2 . . . . 52 R HD2 . 17311 1 591 . 1 1 52 52 ARG HE H 1 6.742 0.01 . 1 . . . . 52 R HE . 17311 1 592 . 1 1 52 52 ARG CA C 13 53.411 0.02 . 1 . . . . 52 R CA . 17311 1 593 . 1 1 52 52 ARG CB C 13 31.207 0.02 . 1 . . . . 52 R CB . 17311 1 594 . 1 1 52 52 ARG CZ C 13 159.500 0.02 . 1 . . . . 52 R CZ . 17311 1 595 . 1 1 52 52 ARG N N 15 121.894 0.05 . 1 . . . . 52 R N . 17311 1 596 . 1 1 52 52 ARG NE N 15 84.148 0.05 . 1 . . . . 52 R NE . 17311 1 597 . 1 1 53 53 PRO HA H 1 4.574 0.01 . 1 . . . . 53 P HA . 17311 1 598 . 1 1 53 53 PRO HB2 H 1 2.370 0.01 . 2 . . . . 53 P HB2 . 17311 1 599 . 1 1 53 53 PRO HB3 H 1 2.032 0.01 . 2 . . . . 53 P HB3 . 17311 1 600 . 1 1 53 53 PRO HG2 H 1 1.865 0.01 . 2 . . . . 53 P HG2 . 17311 1 601 . 1 1 53 53 PRO C C 13 176.842 0.02 . 1 . . . . 53 P C . 17311 1 602 . 1 1 53 53 PRO CA C 13 62.974 0.02 . 1 . . . . 53 P CA . 17311 1 603 . 1 1 53 53 PRO CB C 13 34.991 0.02 . 1 . . . . 53 P CB . 17311 1 604 . 1 1 54 54 LEU H H 1 9.738 0.01 . 1 . . . . 54 L HN . 17311 1 605 . 1 1 54 54 LEU HA H 1 4.488 0.01 . 1 . . . . 54 L HA . 17311 1 606 . 1 1 54 54 LEU HB2 H 1 1.077 0.01 . 2 . . . . 54 L HB2 . 17311 1 607 . 1 1 54 54 LEU HB3 H 1 1.420 0.01 . 2 . . . . 54 L HB3 . 17311 1 608 . 1 1 54 54 LEU HG H 1 1.513 0.01 . 1 . . . . 54 L HG . 17311 1 609 . 1 1 54 54 LEU HD11 H 1 0.355 0.01 . 1 . . . . 54 L HD1* . 17311 1 610 . 1 1 54 54 LEU HD12 H 1 0.355 0.01 . 1 . . . . 54 L HD1* . 17311 1 611 . 1 1 54 54 LEU HD13 H 1 0.355 0.01 . 1 . . . . 54 L HD1* . 17311 1 612 . 1 1 54 54 LEU HD21 H 1 0.550 0.01 . 1 . . . . 54 L HD2* . 17311 1 613 . 1 1 54 54 LEU HD22 H 1 0.550 0.01 . 1 . . . . 54 L HD2* . 17311 1 614 . 1 1 54 54 LEU HD23 H 1 0.550 0.01 . 1 . . . . 54 L HD2* . 17311 1 615 . 1 1 54 54 LEU CA C 13 54.009 0.02 . 1 . . . . 54 L CA . 17311 1 616 . 1 1 54 54 LEU CB C 13 40.659 0.02 . 1 . . . . 54 L CB . 17311 1 617 . 1 1 54 54 LEU CD1 C 13 27.434 0.02 . 2 . . . . 54 L CD1 . 17311 1 618 . 1 1 54 54 LEU CD2 C 13 23.086 0.02 . 2 . . . . 54 L CD2 . 17311 1 619 . 1 1 54 54 LEU N N 15 123.203 0.05 . 1 . . . . 54 L N . 17311 1 620 . 1 1 55 55 PRO HA H 1 4.535 0.01 . 1 . . . . 55 P HA . 17311 1 621 . 1 1 55 55 PRO HB2 H 1 2.176 0.01 . 2 . . . . 55 P HB2 . 17311 1 622 . 1 1 55 55 PRO HB3 H 1 2.038 0.01 . 2 . . . . 55 P HB3 . 17311 1 623 . 1 1 55 55 PRO HG2 H 1 2.029 0.01 . 2 . . . . 55 P HG2 . 17311 1 624 . 1 1 55 55 PRO HG3 H 1 1.925 0.01 . 2 . . . . 55 P HG3 . 17311 1 625 . 1 1 55 55 PRO HD2 H 1 3.911 0.01 . 2 . . . . 55 P HD2 . 17311 1 626 . 1 1 55 55 PRO HD3 H 1 3.564 0.01 . 2 . . . . 55 P HD3 . 17311 1 627 . 1 1 55 55 PRO C C 13 177.449 0.02 . 1 . . . . 55 P C . 17311 1 628 . 1 1 55 55 PRO CA C 13 63.260 0.02 . 1 . . . . 55 P CA . 17311 1 629 . 1 1 55 55 PRO CB C 13 33.877 0.02 . 1 . . . . 55 P CB . 17311 1 630 . 1 1 55 55 PRO CD C 13 51.898 0.02 . 1 . . . . 55 P CD . 17311 1 631 . 1 1 56 56 GLU H H 1 9.247 0.01 . 1 . . . . 56 E HN . 17311 1 632 . 1 1 56 56 GLU HA H 1 3.866 0.01 . 1 . . . . 56 E HA . 17311 1 633 . 1 1 56 56 GLU HB2 H 1 2.290 0.01 . 2 . . . . 56 E HB2 . 17311 1 634 . 1 1 56 56 GLU HB3 H 1 2.340 0.01 . 2 . . . . 56 E HB3 . 17311 1 635 . 1 1 56 56 GLU C C 13 174.359 0.02 . 1 . . . . 56 E C . 17311 1 636 . 1 1 56 56 GLU CA C 13 58.719 0.02 . 1 . . . . 56 E CA . 17311 1 637 . 1 1 56 56 GLU CB C 13 28.324 0.02 . 1 . . . . 56 E CB . 17311 1 638 . 1 1 56 56 GLU N N 15 113.351 0.05 . 1 . . . . 56 E N . 17311 1 639 . 1 1 57 57 ARG H H 1 7.728 0.01 . 1 . . . . 57 R HN . 17311 1 640 . 1 1 57 57 ARG HA H 1 4.620 0.01 . 1 . . . . 57 R HA . 17311 1 641 . 1 1 57 57 ARG HB2 H 1 2.533 0.01 . 2 . . . . 57 R HB2 . 17311 1 642 . 1 1 57 57 ARG HB3 H 1 1.836 0.01 . 2 . . . . 57 R HB3 . 17311 1 643 . 1 1 57 57 ARG HG2 H 1 1.084 0.01 . 2 . . . . 57 R HG2 . 17311 1 644 . 1 1 57 57 ARG HG3 H 1 1.433 0.01 . 2 . . . . 57 R HG3 . 17311 1 645 . 1 1 57 57 ARG HD2 H 1 3.679 0.01 . 2 . . . . 57 R HD2 . 17311 1 646 . 1 1 57 57 ARG HD3 H 1 3.021 0.01 . 2 . . . . 57 R HD3 . 17311 1 647 . 1 1 57 57 ARG HE H 1 5.949 0.01 . 1 . . . . 57 R HE . 17311 1 648 . 1 1 57 57 ARG C C 13 173.928 0.02 . 1 . . . . 57 R C . 17311 1 649 . 1 1 57 57 ARG CA C 13 55.249 0.02 . 1 . . . . 57 R CA . 17311 1 650 . 1 1 57 57 ARG CB C 13 34.414 0.02 . 1 . . . . 57 R CB . 17311 1 651 . 1 1 57 57 ARG N N 15 113.177 0.05 . 1 . . . . 57 R N . 17311 1 652 . 1 1 57 57 ARG NE N 15 82.297 0.05 . 1 . . . . 57 R NE . 17311 1 653 . 1 1 58 58 THR H H 1 8.426 0.01 . 1 . . . . 58 T HN . 17311 1 654 . 1 1 58 58 THR HA H 1 4.338 0.01 . 1 . . . . 58 T HA . 17311 1 655 . 1 1 58 58 THR HB H 1 4.075 0.01 . 1 . . . . 58 T HB . 17311 1 656 . 1 1 58 58 THR HG21 H 1 1.076 0.01 . 1 . . . . 58 T HG2* . 17311 1 657 . 1 1 58 58 THR HG22 H 1 1.076 0.01 . 1 . . . . 58 T HG2* . 17311 1 658 . 1 1 58 58 THR HG23 H 1 1.076 0.01 . 1 . . . . 58 T HG2* . 17311 1 659 . 1 1 58 58 THR C C 13 175.371 0.02 . 1 . . . . 58 T C . 17311 1 660 . 1 1 58 58 THR CA C 13 63.931 0.02 . 1 . . . . 58 T CA . 17311 1 661 . 1 1 58 58 THR CB C 13 69.601 0.02 . 1 . . . . 58 T CB . 17311 1 662 . 1 1 58 58 THR CG2 C 13 22.596 0.02 . 1 . . . . 58 T CG2 . 17311 1 663 . 1 1 58 58 THR N N 15 119.214 0.05 . 1 . . . . 58 T N . 17311 1 664 . 1 1 59 59 ASN H H 1 9.800 0.01 . 1 . . . . 59 N HN . 17311 1 665 . 1 1 59 59 ASN HA H 1 5.024 0.01 . 1 . . . . 59 N HA . 17311 1 666 . 1 1 59 59 ASN HB2 H 1 2.137 0.01 . 2 . . . . 59 N HB2 . 17311 1 667 . 1 1 59 59 ASN HB3 H 1 3.024 0.01 . 2 . . . . 59 N HB3 . 17311 1 668 . 1 1 59 59 ASN HD21 H 1 6.884 0.01 . 2 . . . . 59 N HD21 . 17311 1 669 . 1 1 59 59 ASN HD22 H 1 7.985 0.01 . 2 . . . . 59 N HD22 . 17311 1 670 . 1 1 59 59 ASN C C 13 171.815 0.02 . 1 . . . . 59 N C . 17311 1 671 . 1 1 59 59 ASN CA C 13 53.091 0.02 . 1 . . . . 59 N CA . 17311 1 672 . 1 1 59 59 ASN CB C 13 40.376 0.02 . 1 . . . . 59 N CB . 17311 1 673 . 1 1 59 59 ASN N N 15 127.228 0.05 . 1 . . . . 59 N N . 17311 1 674 . 1 1 59 59 ASN ND2 N 15 111.466 0.05 . 1 . . . . 59 N ND2 . 17311 1 675 . 1 1 60 60 VAL H H 1 9.124 0.01 . 1 . . . . 60 V HN . 17311 1 676 . 1 1 60 60 VAL HA H 1 4.712 0.01 . 1 . . . . 60 V HA . 17311 1 677 . 1 1 60 60 VAL HB H 1 1.653 0.01 . 1 . . . . 60 V HB . 17311 1 678 . 1 1 60 60 VAL HG11 H 1 0.480 0.01 . 1 . . . . 60 V HG1* . 17311 1 679 . 1 1 60 60 VAL HG12 H 1 0.480 0.01 . 1 . . . . 60 V HG1* . 17311 1 680 . 1 1 60 60 VAL HG13 H 1 0.480 0.01 . 1 . . . . 60 V HG1* . 17311 1 681 . 1 1 60 60 VAL HG21 H 1 0.248 0.01 . 1 . . . . 60 V HG2* . 17311 1 682 . 1 1 60 60 VAL HG22 H 1 0.248 0.01 . 1 . . . . 60 V HG2* . 17311 1 683 . 1 1 60 60 VAL HG23 H 1 0.248 0.01 . 1 . . . . 60 V HG2* . 17311 1 684 . 1 1 60 60 VAL C C 13 173.387 0.02 . 1 . . . . 60 V C . 17311 1 685 . 1 1 60 60 VAL CA C 13 61.309 0.02 . 1 . . . . 60 V CA . 17311 1 686 . 1 1 60 60 VAL CB C 13 33.183 0.02 . 1 . . . . 60 V CB . 17311 1 687 . 1 1 60 60 VAL CG1 C 13 23.176 0.02 . 2 . . . . 60 V CG1 . 17311 1 688 . 1 1 60 60 VAL CG2 C 13 22.504 0.02 . 2 . . . . 60 V CG2 . 17311 1 689 . 1 1 60 60 VAL N N 15 126.597 0.05 . 1 . . . . 60 V N . 17311 1 690 . 1 1 61 61 VAL H H 1 8.616 0.01 . 1 . . . . 61 V HN . 17311 1 691 . 1 1 61 61 VAL HA H 1 4.496 0.01 . 1 . . . . 61 V HA . 17311 1 692 . 1 1 61 61 VAL HB H 1 1.268 0.01 . 1 . . . . 61 V HB . 17311 1 693 . 1 1 61 61 VAL HG11 H 1 0.303 0.01 . 1 . . . . 61 V HG1* . 17311 1 694 . 1 1 61 61 VAL HG12 H 1 0.303 0.01 . 1 . . . . 61 V HG1* . 17311 1 695 . 1 1 61 61 VAL HG13 H 1 0.303 0.01 . 1 . . . . 61 V HG1* . 17311 1 696 . 1 1 61 61 VAL HG21 H 1 -0.259 0.01 . 1 . . . . 61 V HG2* . 17311 1 697 . 1 1 61 61 VAL HG22 H 1 -0.259 0.01 . 1 . . . . 61 V HG2* . 17311 1 698 . 1 1 61 61 VAL HG23 H 1 -0.259 0.01 . 1 . . . . 61 V HG2* . 17311 1 699 . 1 1 61 61 VAL C C 13 174.014 0.02 . 1 . . . . 61 V C . 17311 1 700 . 1 1 61 61 VAL CA C 13 60.482 0.02 . 1 . . . . 61 V CA . 17311 1 701 . 1 1 61 61 VAL CB C 13 34.692 0.02 . 1 . . . . 61 V CB . 17311 1 702 . 1 1 61 61 VAL CG1 C 13 20.484 0.02 . 2 . . . . 61 V CG1 . 17311 1 703 . 1 1 61 61 VAL CG2 C 13 20.210 0.02 . 2 . . . . 61 V CG2 . 17311 1 704 . 1 1 61 61 VAL N N 15 126.298 0.05 . 1 . . . . 61 V N . 17311 1 705 . 1 1 62 62 LEU H H 1 7.724 0.01 . 1 . . . . 62 L HN . 17311 1 706 . 1 1 62 62 LEU HA H 1 4.402 0.01 . 1 . . . . 62 L HA . 17311 1 707 . 1 1 62 62 LEU HB2 H 1 0.383 0.01 . 2 . . . . 62 L HB2 . 17311 1 708 . 1 1 62 62 LEU HB3 H 1 0.462 0.01 . 2 . . . . 62 L HB3 . 17311 1 709 . 1 1 62 62 LEU HG H 1 0.338 0.01 . 1 . . . . 62 L HG . 17311 1 710 . 1 1 62 62 LEU HD11 H 1 0.175 0.01 . 2 . . . . 62 L HD1* . 17311 1 711 . 1 1 62 62 LEU HD12 H 1 0.175 0.01 . 2 . . . . 62 L HD1* . 17311 1 712 . 1 1 62 62 LEU HD13 H 1 0.175 0.01 . 2 . . . . 62 L HD1* . 17311 1 713 . 1 1 62 62 LEU HD21 H 1 -0.106 0.01 . 2 . . . . 62 L HD2* . 17311 1 714 . 1 1 62 62 LEU HD22 H 1 -0.106 0.01 . 2 . . . . 62 L HD2* . 17311 1 715 . 1 1 62 62 LEU HD23 H 1 -0.106 0.01 . 2 . . . . 62 L HD2* . 17311 1 716 . 1 1 62 62 LEU C C 13 174.039 0.02 . 1 . . . . 62 L C . 17311 1 717 . 1 1 62 62 LEU CA C 13 54.283 0.02 . 1 . . . . 62 L CA . 17311 1 718 . 1 1 62 62 LEU CB C 13 43.855 0.02 . 1 . . . . 62 L CB . 17311 1 719 . 1 1 62 62 LEU CD1 C 13 26.486 0.02 . 2 . . . . 62 L CD1 . 17311 1 720 . 1 1 62 62 LEU CD2 C 13 25.611 0.02 . 2 . . . . 62 L CD2 . 17311 1 721 . 1 1 62 62 LEU N N 15 127.508 0.05 . 1 . . . . 62 L N . 17311 1 722 . 1 1 63 63 THR H H 1 8.078 0.01 . 1 . . . . 63 T HN . 17311 1 723 . 1 1 63 63 THR HA H 1 5.037 0.01 . 1 . . . . 63 T HA . 17311 1 724 . 1 1 63 63 THR HB H 1 3.605 0.01 . 1 . . . . 63 T HB . 17311 1 725 . 1 1 63 63 THR HG21 H 1 0.912 0.01 . 1 . . . . 63 T HG2* . 17311 1 726 . 1 1 63 63 THR HG22 H 1 0.912 0.01 . 1 . . . . 63 T HG2* . 17311 1 727 . 1 1 63 63 THR HG23 H 1 0.912 0.01 . 1 . . . . 63 T HG2* . 17311 1 728 . 1 1 63 63 THR C C 13 174.028 0.02 . 1 . . . . 63 T C . 17311 1 729 . 1 1 63 63 THR CA C 13 61.193 0.02 . 1 . . . . 63 T CA . 17311 1 730 . 1 1 63 63 THR CB C 13 70.374 0.02 . 1 . . . . 63 T CB . 17311 1 731 . 1 1 63 63 THR CG2 C 13 19.572 0.02 . 1 . . . . 63 T CG2 . 17311 1 732 . 1 1 63 63 THR N N 15 118.002 0.05 . 1 . . . . 63 T N . 17311 1 733 . 1 1 64 64 HIS H H 1 10.585 0.01 . 1 . . . . 64 H HN . 17311 1 734 . 1 1 64 64 HIS HA H 1 5.030 0.01 . 1 . . . . 64 H HA . 17311 1 735 . 1 1 64 64 HIS HB2 H 1 3.147 0.01 . 2 . . . . 64 H HB2 . 17311 1 736 . 1 1 64 64 HIS HB3 H 1 3.270 0.01 . 2 . . . . 64 H HB3 . 17311 1 737 . 1 1 64 64 HIS HD2 H 1 7.163 0.01 . 1 . . . . 64 H HD2 . 17311 1 738 . 1 1 64 64 HIS HE1 H 1 7.706 0.01 . 1 . . . . 64 H HE1 . 17311 1 739 . 1 1 64 64 HIS C C 13 176.138 0.02 . 1 . . . . 64 H C . 17311 1 740 . 1 1 64 64 HIS CA C 13 57.261 0.02 . 1 . . . . 64 H CA . 17311 1 741 . 1 1 64 64 HIS CB C 13 28.622 0.02 . 1 . . . . 64 H CB . 17311 1 742 . 1 1 64 64 HIS N N 15 127.898 0.05 . 1 . . . . 64 H N . 17311 1 743 . 1 1 65 65 GLN H H 1 9.298 0.01 . 1 . . . . 65 Q HN . 17311 1 744 . 1 1 65 65 GLN HA H 1 4.168 0.01 . 1 . . . . 65 Q HA . 17311 1 745 . 1 1 65 65 GLN HB2 H 1 2.233 0.01 . 2 . . . . 65 Q HB2 . 17311 1 746 . 1 1 65 65 GLN HB3 H 1 2.132 0.01 . 2 . . . . 65 Q HB3 . 17311 1 747 . 1 1 65 65 GLN HG2 H 1 2.581 0.01 . 2 . . . . 65 Q HG2 . 17311 1 748 . 1 1 65 65 GLN HG3 H 1 2.022 0.01 . 2 . . . . 65 Q HG3 . 17311 1 749 . 1 1 65 65 GLN HE21 H 1 7.052 0.01 . 2 . . . . 65 Q HE21 . 17311 1 750 . 1 1 65 65 GLN HE22 H 1 8.468 0.01 . 2 . . . . 65 Q HE22 . 17311 1 751 . 1 1 65 65 GLN C C 13 176.771 0.02 . 1 . . . . 65 Q C . 17311 1 752 . 1 1 65 65 GLN CA C 13 57.647 0.02 . 1 . . . . 65 Q CA . 17311 1 753 . 1 1 65 65 GLN CB C 13 30.376 0.02 . 1 . . . . 65 Q CB . 17311 1 754 . 1 1 65 65 GLN N N 15 123.086 0.05 . 1 . . . . 65 Q N . 17311 1 755 . 1 1 65 65 GLN NE2 N 15 114.247 0.05 . 1 . . . . 65 Q NE2 . 17311 1 756 . 1 1 66 66 GLU H H 1 8.944 0.01 . 1 . . . . 66 E HN . 17311 1 757 . 1 1 66 66 GLU HA H 1 3.360 0.01 . 1 . . . . 66 E HA . 17311 1 758 . 1 1 66 66 GLU HB2 H 1 1.857 0.01 . 2 . . . . 66 E HB2 . 17311 1 759 . 1 1 66 66 GLU HB3 H 1 1.895 0.01 . 2 . . . . 66 E HB3 . 17311 1 760 . 1 1 66 66 GLU HG2 H 1 2.143 0.01 . 2 . . . . 66 E HG2 . 17311 1 761 . 1 1 66 66 GLU HG3 H 1 2.230 0.01 . 2 . . . . 66 E HG3 . 17311 1 762 . 1 1 66 66 GLU C C 13 176.681 0.02 . 1 . . . . 66 E C . 17311 1 763 . 1 1 66 66 GLU CA C 13 59.825 0.02 . 1 . . . . 66 E CA . 17311 1 764 . 1 1 66 66 GLU CB C 13 30.282 0.02 . 1 . . . . 66 E CB . 17311 1 765 . 1 1 66 66 GLU N N 15 127.331 0.05 . 1 . . . . 66 E N . 17311 1 766 . 1 1 67 67 ASP H H 1 8.568 0.01 . 1 . . . . 67 D HN . 17311 1 767 . 1 1 67 67 ASP HA H 1 4.707 0.01 . 1 . . . . 67 D HA . 17311 1 768 . 1 1 67 67 ASP HB2 H 1 2.652 0.01 . 2 . . . . 67 D HB2 . 17311 1 769 . 1 1 67 67 ASP HB3 H 1 2.718 0.01 . 2 . . . . 67 D HB3 . 17311 1 770 . 1 1 67 67 ASP C C 13 175.814 0.02 . 1 . . . . 67 D C . 17311 1 771 . 1 1 67 67 ASP CA C 13 53.433 0.02 . 1 . . . . 67 D CA . 17311 1 772 . 1 1 67 67 ASP CB C 13 40.877 0.02 . 1 . . . . 67 D CB . 17311 1 773 . 1 1 67 67 ASP N N 15 116.548 0.05 . 1 . . . . 67 D N . 17311 1 774 . 1 1 68 68 TYR H H 1 7.150 0.01 . 1 . . . . 68 Y HN . 17311 1 775 . 1 1 68 68 TYR HA H 1 4.039 0.01 . 1 . . . . 68 Y HA . 17311 1 776 . 1 1 68 68 TYR HB2 H 1 3.085 0.01 . 2 . . . . 68 Y HB2 . 17311 1 777 . 1 1 68 68 TYR HB3 H 1 2.632 0.01 . 2 . . . . 68 Y HB3 . 17311 1 778 . 1 1 68 68 TYR HD1 H 1 6.801 0.01 . 3 . . . . 68 Y HD* . 17311 1 779 . 1 1 68 68 TYR HD2 H 1 6.801 0.01 . 3 . . . . 68 Y HD* . 17311 1 780 . 1 1 68 68 TYR HE1 H 1 6.666 0.01 . 3 . . . . 68 Y HE* . 17311 1 781 . 1 1 68 68 TYR HE2 H 1 6.666 0.01 . 3 . . . . 68 Y HE* . 17311 1 782 . 1 1 68 68 TYR C C 13 175.218 0.02 . 1 . . . . 68 Y C . 17311 1 783 . 1 1 68 68 TYR CA C 13 61.232 0.02 . 1 . . . . 68 Y CA . 17311 1 784 . 1 1 68 68 TYR CB C 13 40.883 0.02 . 1 . . . . 68 Y CB . 17311 1 785 . 1 1 68 68 TYR CD1 C 13 133.761 0.02 . 3 . . . . 68 Y CD* . 17311 1 786 . 1 1 68 68 TYR CD2 C 13 133.761 0.02 . 3 . . . . 68 Y CD* . 17311 1 787 . 1 1 68 68 TYR CE1 C 13 118.687 0.02 . 3 . . . . 68 Y CE* . 17311 1 788 . 1 1 68 68 TYR CE2 C 13 118.687 0.02 . 3 . . . . 68 Y CE* . 17311 1 789 . 1 1 68 68 TYR N N 15 121.387 0.05 . 1 . . . . 68 Y N . 17311 1 790 . 1 1 69 69 GLN H H 1 7.849 0.01 . 1 . . . . 69 Q HN . 17311 1 791 . 1 1 69 69 GLN HA H 1 4.254 0.01 . 1 . . . . 69 Q HA . 17311 1 792 . 1 1 69 69 GLN HB2 H 1 1.866 0.01 . 2 . . . . 69 Q HB2 . 17311 1 793 . 1 1 69 69 GLN HB3 H 1 1.734 0.01 . 2 . . . . 69 Q HB3 . 17311 1 794 . 1 1 69 69 GLN HG2 H 1 2.281 0.01 . 2 . . . . 69 Q HG2 . 17311 1 795 . 1 1 69 69 GLN HG3 H 1 2.398 0.01 . 2 . . . . 69 Q HG3 . 17311 1 796 . 1 1 69 69 GLN HE21 H 1 6.813 0.01 . 2 . . . . 69 Q HE21 . 17311 1 797 . 1 1 69 69 GLN HE22 H 1 7.396 0.01 . 2 . . . . 69 Q HE22 . 17311 1 798 . 1 1 69 69 GLN C C 13 173.737 0.02 . 1 . . . . 69 Q C . 17311 1 799 . 1 1 69 69 GLN CA C 13 55.204 0.02 . 1 . . . . 69 Q CA . 17311 1 800 . 1 1 69 69 GLN CB C 13 30.918 0.02 . 1 . . . . 69 Q CB . 17311 1 801 . 1 1 69 69 GLN N N 15 126.624 0.05 . 1 . . . . 69 Q N . 17311 1 802 . 1 1 69 69 GLN NE2 N 15 113.536 0.05 . 1 . . . . 69 Q NE2 . 17311 1 803 . 1 1 70 70 ALA H H 1 8.614 0.01 . 1 . . . . 70 A HN . 17311 1 804 . 1 1 70 70 ALA HA H 1 4.410 0.01 . 1 . . . . 70 A HA . 17311 1 805 . 1 1 70 70 ALA HB1 H 1 1.151 0.01 . 1 . . . . 70 A HB* . 17311 1 806 . 1 1 70 70 ALA HB2 H 1 1.151 0.01 . 1 . . . . 70 A HB* . 17311 1 807 . 1 1 70 70 ALA HB3 H 1 1.151 0.01 . 1 . . . . 70 A HB* . 17311 1 808 . 1 1 70 70 ALA C C 13 175.055 0.02 . 1 . . . . 70 A C . 17311 1 809 . 1 1 70 70 ALA CA C 13 51.831 0.02 . 1 . . . . 70 A CA . 17311 1 810 . 1 1 70 70 ALA CB C 13 20.451 0.02 . 1 . . . . 70 A CB . 17311 1 811 . 1 1 70 70 ALA N N 15 128.326 0.05 . 1 . . . . 70 A N . 17311 1 812 . 1 1 71 71 GLN H H 1 8.645 0.01 . 1 . . . . 71 Q HN . 17311 1 813 . 1 1 71 71 GLN HA H 1 4.016 0.01 . 1 . . . . 71 Q HA . 17311 1 814 . 1 1 71 71 GLN HB2 H 1 2.037 0.01 . 2 . . . . 71 Q HB* . 17311 1 815 . 1 1 71 71 GLN HB3 H 1 2.037 0.01 . 2 . . . . 71 Q HB* . 17311 1 816 . 1 1 71 71 GLN HG2 H 1 2.357 0.01 . 2 . . . . 71 Q HG* . 17311 1 817 . 1 1 71 71 GLN HG3 H 1 2.357 0.01 . 2 . . . . 71 Q HG* . 17311 1 818 . 1 1 71 71 GLN HE21 H 1 6.848 0.01 . 2 . . . . 71 Q HE21 . 17311 1 819 . 1 1 71 71 GLN HE22 H 1 7.549 0.01 . 2 . . . . 71 Q HE22 . 17311 1 820 . 1 1 71 71 GLN C C 13 177.522 0.02 . 1 . . . . 71 Q C . 17311 1 821 . 1 1 71 71 GLN CA C 13 58.630 0.02 . 1 . . . . 71 Q CA . 17311 1 822 . 1 1 71 71 GLN CB C 13 28.484 0.02 . 1 . . . . 71 Q CB . 17311 1 823 . 1 1 71 71 GLN N N 15 122.682 0.05 . 1 . . . . 71 Q N . 17311 1 824 . 1 1 71 71 GLN NE2 N 15 112.078 0.05 . 1 . . . . 71 Q NE2 . 17311 1 825 . 1 1 72 72 GLY H H 1 8.979 0.01 . 1 . . . . 72 G HN . 17311 1 826 . 1 1 72 72 GLY HA2 H 1 4.261 0.01 . 2 . . . . 72 G HA2 . 17311 1 827 . 1 1 72 72 GLY HA3 H 1 3.670 0.01 . 2 . . . . 72 G HA3 . 17311 1 828 . 1 1 72 72 GLY C C 13 173.102 0.02 . 1 . . . . 72 G C . 17311 1 829 . 1 1 72 72 GLY CA C 13 46.136 0.02 . 1 . . . . 72 G CA . 17311 1 830 . 1 1 72 72 GLY N N 15 112.467 0.05 . 1 . . . . 72 G N . 17311 1 831 . 1 1 73 73 ALA H H 1 7.989 0.01 . 1 . . . . 73 A HN . 17311 1 832 . 1 1 73 73 ALA HA H 1 5.856 0.01 . 1 . . . . 73 A HA . 17311 1 833 . 1 1 73 73 ALA HB1 H 1 1.167 0.01 . 1 . . . . 73 A HB* . 17311 1 834 . 1 1 73 73 ALA HB2 H 1 1.167 0.01 . 1 . . . . 73 A HB* . 17311 1 835 . 1 1 73 73 ALA HB3 H 1 1.167 0.01 . 1 . . . . 73 A HB* . 17311 1 836 . 1 1 73 73 ALA C C 13 175.855 0.02 . 1 . . . . 73 A C . 17311 1 837 . 1 1 73 73 ALA CA C 13 50.877 0.02 . 1 . . . . 73 A CA . 17311 1 838 . 1 1 73 73 ALA CB C 13 21.495 0.02 . 1 . . . . 73 A CB . 17311 1 839 . 1 1 73 73 ALA N N 15 123.340 0.05 . 1 . . . . 73 A N . 17311 1 840 . 1 1 74 74 VAL H H 1 8.836 0.01 . 1 . . . . 74 V HN . 17311 1 841 . 1 1 74 74 VAL HA H 1 3.894 0.01 . 1 . . . . 74 V HA . 17311 1 842 . 1 1 74 74 VAL HB H 1 1.629 0.01 . 1 . . . . 74 V HB . 17311 1 843 . 1 1 74 74 VAL HG11 H 1 0.347 0.01 . 2 . . . . 74 V HG1* . 17311 1 844 . 1 1 74 74 VAL HG12 H 1 0.347 0.01 . 2 . . . . 74 V HG1* . 17311 1 845 . 1 1 74 74 VAL HG13 H 1 0.347 0.01 . 2 . . . . 74 V HG1* . 17311 1 846 . 1 1 74 74 VAL HG21 H 1 0.532 0.01 . 2 . . . . 74 V HG2* . 17311 1 847 . 1 1 74 74 VAL HG22 H 1 0.532 0.01 . 2 . . . . 74 V HG2* . 17311 1 848 . 1 1 74 74 VAL HG23 H 1 0.532 0.01 . 2 . . . . 74 V HG2* . 17311 1 849 . 1 1 74 74 VAL C C 13 174.293 0.02 . 1 . . . . 74 V C . 17311 1 850 . 1 1 74 74 VAL CA C 13 62.926 0.02 . 1 . . . . 74 V CA . 17311 1 851 . 1 1 74 74 VAL CB C 13 33.045 0.02 . 1 . . . . 74 V CB . 17311 1 852 . 1 1 74 74 VAL CG1 C 13 20.812 0.02 . 2 . . . . 74 V CG1 . 17311 1 853 . 1 1 74 74 VAL CG2 C 13 20.787 0.02 . 2 . . . . 74 V CG2 . 17311 1 854 . 1 1 74 74 VAL N N 15 123.259 0.05 . 1 . . . . 74 V N . 17311 1 855 . 1 1 75 75 VAL H H 1 8.476 0.01 . 1 . . . . 75 V HN . 17311 1 856 . 1 1 75 75 VAL HA H 1 4.346 0.01 . 1 . . . . 75 V HA . 17311 1 857 . 1 1 75 75 VAL HB H 1 1.917 0.01 . 1 . . . . 75 V HB . 17311 1 858 . 1 1 75 75 VAL HG11 H 1 0.692 0.01 . 2 . . . . 75 V HG1* . 17311 1 859 . 1 1 75 75 VAL HG12 H 1 0.692 0.01 . 2 . . . . 75 V HG1* . 17311 1 860 . 1 1 75 75 VAL HG13 H 1 0.692 0.01 . 2 . . . . 75 V HG1* . 17311 1 861 . 1 1 75 75 VAL HG21 H 1 0.839 0.01 . 2 . . . . 75 V HG2* . 17311 1 862 . 1 1 75 75 VAL HG22 H 1 0.839 0.01 . 2 . . . . 75 V HG2* . 17311 1 863 . 1 1 75 75 VAL HG23 H 1 0.839 0.01 . 2 . . . . 75 V HG2* . 17311 1 864 . 1 1 75 75 VAL C C 13 176.068 0.02 . 1 . . . . 75 V C . 17311 1 865 . 1 1 75 75 VAL CA C 13 62.826 0.02 . 1 . . . . 75 V CA . 17311 1 866 . 1 1 75 75 VAL CB C 13 32.770 0.02 . 1 . . . . 75 V CB . 17311 1 867 . 1 1 75 75 VAL CG1 C 13 23.238 0.02 . 2 . . . . 75 V CG1 . 17311 1 868 . 1 1 75 75 VAL CG2 C 13 23.495 0.02 . 2 . . . . 75 V CG2 . 17311 1 869 . 1 1 75 75 VAL N N 15 127.970 0.05 . 1 . . . . 75 V N . 17311 1 870 . 1 1 76 76 VAL H H 1 8.626 0.01 . 1 . . . . 76 V HN . 17311 1 871 . 1 1 76 76 VAL HA H 1 4.342 0.01 . 1 . . . . 76 V HA . 17311 1 872 . 1 1 76 76 VAL HB H 1 2.103 0.01 . 1 . . . . 76 V HB . 17311 1 873 . 1 1 76 76 VAL HG11 H 1 0.579 0.01 . 2 . . . . 76 V HG1* . 17311 1 874 . 1 1 76 76 VAL HG12 H 1 0.579 0.01 . 2 . . . . 76 V HG1* . 17311 1 875 . 1 1 76 76 VAL HG13 H 1 0.579 0.01 . 2 . . . . 76 V HG1* . 17311 1 876 . 1 1 76 76 VAL HG21 H 1 0.401 0.01 . 2 . . . . 76 V HG2* . 17311 1 877 . 1 1 76 76 VAL HG22 H 1 0.401 0.01 . 2 . . . . 76 V HG2* . 17311 1 878 . 1 1 76 76 VAL HG23 H 1 0.401 0.01 . 2 . . . . 76 V HG2* . 17311 1 879 . 1 1 76 76 VAL C C 13 175.187 0.02 . 1 . . . . 76 V C . 17311 1 880 . 1 1 76 76 VAL CA C 13 59.106 0.02 . 1 . . . . 76 V CA . 17311 1 881 . 1 1 76 76 VAL CB C 13 36.404 0.02 . 1 . . . . 76 V CB . 17311 1 882 . 1 1 76 76 VAL CG1 C 13 22.804 0.02 . 2 . . . . 76 V CG1 . 17311 1 883 . 1 1 76 76 VAL CG2 C 13 19.720 0.02 . 2 . . . . 76 V CG2 . 17311 1 884 . 1 1 76 76 VAL N N 15 120.491 0.05 . 1 . . . . 76 V N . 17311 1 885 . 1 1 77 77 HIS H H 1 8.758 0.01 . 1 . . . . 77 H HN . 17311 1 886 . 1 1 77 77 HIS HA H 1 5.788 0.01 . 1 . . . . 77 H HA . 17311 1 887 . 1 1 77 77 HIS HB2 H 1 3.099 0.01 . 2 . . . . 77 H HB2 . 17311 1 888 . 1 1 77 77 HIS HB3 H 1 3.676 0.01 . 2 . . . . 77 H HB3 . 17311 1 889 . 1 1 77 77 HIS HD2 H 1 7.370 0.01 . 1 . . . . 77 H HD2 . 17311 1 890 . 1 1 77 77 HIS HE1 H 1 8.393 0.01 . 1 . . . . 77 H HE1 . 17311 1 891 . 1 1 77 77 HIS C C 13 173.577 0.02 . 1 . . . . 77 H C . 17311 1 892 . 1 1 77 77 HIS CA C 13 54.638 0.02 . 1 . . . . 77 H CA . 17311 1 893 . 1 1 77 77 HIS CB C 13 30.899 0.02 . 1 . . . . 77 H CB . 17311 1 894 . 1 1 77 77 HIS N N 15 113.154 0.05 . 1 . . . . 77 H N . 17311 1 895 . 1 1 78 78 ASP H H 1 7.427 0.01 . 1 . . . . 78 D HN . 17311 1 896 . 1 1 78 78 ASP HA H 1 4.836 0.01 . 1 . . . . 78 D HA . 17311 1 897 . 1 1 78 78 ASP HB2 H 1 3.025 0.01 . 2 . . . . 78 D HB2 . 17311 1 898 . 1 1 78 78 ASP HB3 H 1 3.227 0.01 . 2 . . . . 78 D HB3 . 17311 1 899 . 1 1 78 78 ASP C C 13 174.634 0.02 . 1 . . . . 78 D C . 17311 1 900 . 1 1 78 78 ASP CA C 13 53.835 0.02 . 1 . . . . 78 D CA . 17311 1 901 . 1 1 78 78 ASP CB C 13 43.542 0.02 . 1 . . . . 78 D CB . 17311 1 902 . 1 1 78 78 ASP N N 15 113.767 0.05 . 1 . . . . 78 D N . 17311 1 903 . 1 1 79 79 VAL H H 1 8.489 0.01 . 1 . . . . 79 V HN . 17311 1 904 . 1 1 79 79 VAL HA H 1 3.310 0.01 . 1 . . . . 79 V HA . 17311 1 905 . 1 1 79 79 VAL HB H 1 1.785 0.01 . 1 . . . . 79 V HB . 17311 1 906 . 1 1 79 79 VAL HG11 H 1 0.544 0.01 . 2 . . . . 79 V HG1* . 17311 1 907 . 1 1 79 79 VAL HG12 H 1 0.544 0.01 . 2 . . . . 79 V HG1* . 17311 1 908 . 1 1 79 79 VAL HG13 H 1 0.544 0.01 . 2 . . . . 79 V HG1* . 17311 1 909 . 1 1 79 79 VAL HG21 H 1 0.544 0.01 . 2 . . . . 79 V HG2* . 17311 1 910 . 1 1 79 79 VAL HG22 H 1 0.544 0.01 . 2 . . . . 79 V HG2* . 17311 1 911 . 1 1 79 79 VAL HG23 H 1 0.544 0.01 . 2 . . . . 79 V HG2* . 17311 1 912 . 1 1 79 79 VAL C C 13 178.184 0.02 . 1 . . . . 79 V C . 17311 1 913 . 1 1 79 79 VAL CA C 13 67.140 0.02 . 1 . . . . 79 V CA . 17311 1 914 . 1 1 79 79 VAL CB C 13 32.567 0.02 . 1 . . . . 79 V CB . 17311 1 915 . 1 1 79 79 VAL CG1 C 13 22.118 0.02 . 2 . . . . 79 V CG1 . 17311 1 916 . 1 1 79 79 VAL CG2 C 13 23.096 0.02 . 2 . . . . 79 V CG2 . 17311 1 917 . 1 1 79 79 VAL N N 15 118.351 0.05 . 1 . . . . 79 V N . 17311 1 918 . 1 1 80 80 ALA H H 1 8.390 0.01 . 1 . . . . 80 A HN . 17311 1 919 . 1 1 80 80 ALA HA H 1 4.298 0.01 . 1 . . . . 80 A HA . 17311 1 920 . 1 1 80 80 ALA HB1 H 1 1.491 0.01 . 1 . . . . 80 A HB* . 17311 1 921 . 1 1 80 80 ALA HB2 H 1 1.491 0.01 . 1 . . . . 80 A HB* . 17311 1 922 . 1 1 80 80 ALA HB3 H 1 1.491 0.01 . 1 . . . . 80 A HB* . 17311 1 923 . 1 1 80 80 ALA C C 13 181.130 0.02 . 1 . . . . 80 A C . 17311 1 924 . 1 1 80 80 ALA CA C 13 56.325 0.02 . 1 . . . . 80 A CA . 17311 1 925 . 1 1 80 80 ALA CB C 13 18.247 0.02 . 1 . . . . 80 A CB . 17311 1 926 . 1 1 80 80 ALA N N 15 122.976 0.05 . 1 . . . . 80 A N . 17311 1 927 . 1 1 81 81 ALA H H 1 8.457 0.01 . 1 . . . . 81 A HN . 17311 1 928 . 1 1 81 81 ALA HA H 1 4.276 0.01 . 1 . . . . 81 A HA . 17311 1 929 . 1 1 81 81 ALA HB1 H 1 1.616 0.01 . 1 . . . . 81 A HB* . 17311 1 930 . 1 1 81 81 ALA HB2 H 1 1.616 0.01 . 1 . . . . 81 A HB* . 17311 1 931 . 1 1 81 81 ALA HB3 H 1 1.616 0.01 . 1 . . . . 81 A HB* . 17311 1 932 . 1 1 81 81 ALA C C 13 181.604 0.02 . 1 . . . . 81 A C . 17311 1 933 . 1 1 81 81 ALA CA C 13 55.462 0.02 . 1 . . . . 81 A CA . 17311 1 934 . 1 1 81 81 ALA CB C 13 19.977 0.02 . 1 . . . . 81 A CB . 17311 1 935 . 1 1 81 81 ALA N N 15 120.940 0.05 . 1 . . . . 81 A N . 17311 1 936 . 1 1 82 82 VAL H H 1 7.729 0.01 . 1 . . . . 82 V HN . 17311 1 937 . 1 1 82 82 VAL HA H 1 3.407 0.01 . 1 . . . . 82 V HA . 17311 1 938 . 1 1 82 82 VAL HB H 1 2.445 0.01 . 1 . . . . 82 V HB . 17311 1 939 . 1 1 82 82 VAL HG11 H 1 0.964 0.01 . 1 . . . . 82 V HG1* . 17311 1 940 . 1 1 82 82 VAL HG12 H 1 0.964 0.01 . 1 . . . . 82 V HG1* . 17311 1 941 . 1 1 82 82 VAL HG13 H 1 0.964 0.01 . 1 . . . . 82 V HG1* . 17311 1 942 . 1 1 82 82 VAL HG21 H 1 0.603 0.01 . 1 . . . . 82 V HG2* . 17311 1 943 . 1 1 82 82 VAL HG22 H 1 0.603 0.01 . 1 . . . . 82 V HG2* . 17311 1 944 . 1 1 82 82 VAL HG23 H 1 0.603 0.01 . 1 . . . . 82 V HG2* . 17311 1 945 . 1 1 82 82 VAL C C 13 177.548 0.02 . 1 . . . . 82 V C . 17311 1 946 . 1 1 82 82 VAL CA C 13 67.867 0.02 . 1 . . . . 82 V CA . 17311 1 947 . 1 1 82 82 VAL CB C 13 31.361 0.02 . 1 . . . . 82 V CB . 17311 1 948 . 1 1 82 82 VAL CG1 C 13 22.969 0.02 . 2 . . . . 82 V CG1 . 17311 1 949 . 1 1 82 82 VAL CG2 C 13 24.893 0.02 . 2 . . . . 82 V CG2 . 17311 1 950 . 1 1 82 82 VAL N N 15 120.172 0.05 . 1 . . . . 82 V N . 17311 1 951 . 1 1 83 83 PHE H H 1 7.569 0.01 . 1 . . . . 83 F HN . 17311 1 952 . 1 1 83 83 PHE HA H 1 4.449 0.01 . 1 . . . . 83 F HA . 17311 1 953 . 1 1 83 83 PHE HB2 H 1 2.950 0.01 . 2 . . . . 83 F HB2 . 17311 1 954 . 1 1 83 83 PHE HB3 H 1 3.308 0.01 . 2 . . . . 83 F HB3 . 17311 1 955 . 1 1 83 83 PHE HD1 H 1 7.346 0.01 . 3 . . . . 83 F HD* . 17311 1 956 . 1 1 83 83 PHE HD2 H 1 7.346 0.01 . 3 . . . . 83 F HD* . 17311 1 957 . 1 1 83 83 PHE HZ H 1 7.376 0.01 . 1 . . . . 83 F HZ . 17311 1 958 . 1 1 83 83 PHE C C 13 178.841 0.02 . 1 . . . . 83 F C . 17311 1 959 . 1 1 83 83 PHE CA C 13 62.796 0.02 . 1 . . . . 83 F CA . 17311 1 960 . 1 1 83 83 PHE CB C 13 39.022 0.02 . 1 . . . . 83 F CB . 17311 1 961 . 1 1 83 83 PHE CD1 C 13 132.164 0.02 . 3 . . . . 83 F CD* . 17311 1 962 . 1 1 83 83 PHE CD2 C 13 132.164 0.02 . 3 . . . . 83 F CD* . 17311 1 963 . 1 1 83 83 PHE N N 15 117.668 0.05 . 1 . . . . 83 F N . 17311 1 964 . 1 1 84 84 ALA H H 1 8.616 0.01 . 1 . . . . 84 A HN . 17311 1 965 . 1 1 84 84 ALA HA H 1 4.198 0.01 . 1 . . . . 84 A HA . 17311 1 966 . 1 1 84 84 ALA HB1 H 1 1.526 0.01 . 1 . . . . 84 A HB* . 17311 1 967 . 1 1 84 84 ALA HB2 H 1 1.526 0.01 . 1 . . . . 84 A HB* . 17311 1 968 . 1 1 84 84 ALA HB3 H 1 1.526 0.01 . 1 . . . . 84 A HB* . 17311 1 969 . 1 1 84 84 ALA C C 13 179.965 0.02 . 1 . . . . 84 A C . 17311 1 970 . 1 1 84 84 ALA CA C 13 55.913 0.02 . 1 . . . . 84 A CA . 17311 1 971 . 1 1 84 84 ALA CB C 13 18.859 0.02 . 1 . . . . 84 A CB . 17311 1 972 . 1 1 84 84 ALA N N 15 122.605 0.05 . 1 . . . . 84 A N . 17311 1 973 . 1 1 85 85 TYR H H 1 7.840 0.01 . 1 . . . . 85 Y HN . 17311 1 974 . 1 1 85 85 TYR HA H 1 4.078 0.01 . 1 . . . . 85 Y HA . 17311 1 975 . 1 1 85 85 TYR HB2 H 1 3.182 0.01 . 2 . . . . 85 Y HB2 . 17311 1 976 . 1 1 85 85 TYR HB3 H 1 3.106 0.01 . 2 . . . . 85 Y HB3 . 17311 1 977 . 1 1 85 85 TYR HD1 H 1 6.932 0.01 . 3 . . . . 85 Y HD* . 17311 1 978 . 1 1 85 85 TYR HD2 H 1 6.932 0.01 . 3 . . . . 85 Y HD* . 17311 1 979 . 1 1 85 85 TYR HE1 H 1 6.487 0.01 . 3 . . . . 85 Y HE* . 17311 1 980 . 1 1 85 85 TYR HE2 H 1 6.487 0.01 . 3 . . . . 85 Y HE* . 17311 1 981 . 1 1 85 85 TYR C C 13 179.000 0.02 . 1 . . . . 85 Y C . 17311 1 982 . 1 1 85 85 TYR CA C 13 63.075 0.02 . 1 . . . . 85 Y CA . 17311 1 983 . 1 1 85 85 TYR CB C 13 38.866 0.02 . 1 . . . . 85 Y CB . 17311 1 984 . 1 1 85 85 TYR CD1 C 13 133.466 0.02 . 3 . . . . 85 Y CD* . 17311 1 985 . 1 1 85 85 TYR CD2 C 13 133.466 0.02 . 3 . . . . 85 Y CD* . 17311 1 986 . 1 1 85 85 TYR CE1 C 13 118.643 0.02 . 3 . . . . 85 Y CE* . 17311 1 987 . 1 1 85 85 TYR CE2 C 13 118.643 0.02 . 3 . . . . 85 Y CE* . 17311 1 988 . 1 1 85 85 TYR N N 15 120.294 0.05 . 1 . . . . 85 Y N . 17311 1 989 . 1 1 86 86 ALA H H 1 8.815 0.01 . 1 . . . . 86 A HN . 17311 1 990 . 1 1 86 86 ALA HA H 1 3.896 0.01 . 1 . . . . 86 A HA . 17311 1 991 . 1 1 86 86 ALA HB1 H 1 1.683 0.01 . 1 . . . . 86 A HB* . 17311 1 992 . 1 1 86 86 ALA HB2 H 1 1.683 0.01 . 1 . . . . 86 A HB* . 17311 1 993 . 1 1 86 86 ALA HB3 H 1 1.683 0.01 . 1 . . . . 86 A HB* . 17311 1 994 . 1 1 86 86 ALA C C 13 180.689 0.02 . 1 . . . . 86 A C . 17311 1 995 . 1 1 86 86 ALA CA C 13 56.517 0.02 . 1 . . . . 86 A CA . 17311 1 996 . 1 1 86 86 ALA CB C 13 18.884 0.02 . 1 . . . . 86 A CB . 17311 1 997 . 1 1 86 86 ALA N N 15 122.826 0.05 . 1 . . . . 86 A N . 17311 1 998 . 1 1 87 87 LYS H H 1 8.138 0.01 . 1 . . . . 87 K HN . 17311 1 999 . 1 1 87 87 LYS HA H 1 4.028 0.01 . 1 . . . . 87 K HA . 17311 1 1000 . 1 1 87 87 LYS HB2 H 1 1.940 0.01 . 2 . . . . 87 K HB2 . 17311 1 1001 . 1 1 87 87 LYS HB3 H 1 1.976 0.01 . 2 . . . . 87 K HB3 . 17311 1 1002 . 1 1 87 87 LYS HG2 H 1 1.667 0.01 . 2 . . . . 87 K HG2 . 17311 1 1003 . 1 1 87 87 LYS HG3 H 1 1.651 0.01 . 2 . . . . 87 K HG3 . 17311 1 1004 . 1 1 87 87 LYS HD2 H 1 1.521 0.01 . 2 . . . . 87 K HD2 . 17311 1 1005 . 1 1 87 87 LYS C C 13 178.292 0.02 . 1 . . . . 87 K C . 17311 1 1006 . 1 1 87 87 LYS CA C 13 59.439 0.02 . 1 . . . . 87 K CA . 17311 1 1007 . 1 1 87 87 LYS CB C 13 33.288 0.02 . 1 . . . . 87 K CB . 17311 1 1008 . 1 1 87 87 LYS N N 15 117.704 0.05 . 1 . . . . 87 K N . 17311 1 1009 . 1 1 88 88 GLN H H 1 7.244 0.01 . 1 . . . . 88 Q HN . 17311 1 1010 . 1 1 88 88 GLN HA H 1 4.050 0.01 . 1 . . . . 88 Q HA . 17311 1 1011 . 1 1 88 88 GLN HB2 H 1 1.831 0.01 . 2 . . . . 88 Q HB2 . 17311 1 1012 . 1 1 88 88 GLN HB3 H 1 1.931 0.01 . 2 . . . . 88 Q HB3 . 17311 1 1013 . 1 1 88 88 GLN HG2 H 1 2.275 0.01 . 2 . . . . 88 Q HG2 . 17311 1 1014 . 1 1 88 88 GLN HG3 H 1 2.416 0.01 . 2 . . . . 88 Q HG3 . 17311 1 1015 . 1 1 88 88 GLN HE21 H 1 6.858 0.01 . 2 . . . . 88 Q HE21 . 17311 1 1016 . 1 1 88 88 GLN HE22 H 1 7.362 0.01 . 2 . . . . 88 Q HE22 . 17311 1 1017 . 1 1 88 88 GLN C C 13 174.835 0.02 . 1 . . . . 88 Q C . 17311 1 1018 . 1 1 88 88 GLN CA C 13 56.582 0.02 . 1 . . . . 88 Q CA . 17311 1 1019 . 1 1 88 88 GLN CB C 13 29.710 0.02 . 1 . . . . 88 Q CB . 17311 1 1020 . 1 1 88 88 GLN N N 15 114.758 0.05 . 1 . . . . 88 Q N . 17311 1 1021 . 1 1 88 88 GLN NE2 N 15 112.038 0.05 . 1 . . . . 88 Q NE2 . 17311 1 1022 . 1 1 89 89 HIS H H 1 7.511 0.01 . 1 . . . . 89 H HN . 17311 1 1023 . 1 1 89 89 HIS HA H 1 4.741 0.01 . 1 . . . . 89 H HA . 17311 1 1024 . 1 1 89 89 HIS HB2 H 1 2.614 0.01 . 2 . . . . 89 H HB2 . 17311 1 1025 . 1 1 89 89 HIS HB3 H 1 3.451 0.01 . 2 . . . . 89 H HB3 . 17311 1 1026 . 1 1 89 89 HIS HD2 H 1 6.476 0.01 . 1 . . . . 89 H HD2 . 17311 1 1027 . 1 1 89 89 HIS CA C 13 54.645 0.02 . 1 . . . . 89 H CA . 17311 1 1028 . 1 1 89 89 HIS CB C 13 29.925 0.02 . 1 . . . . 89 H CB . 17311 1 1029 . 1 1 89 89 HIS N N 15 117.707 0.05 . 1 . . . . 89 H N . 17311 1 1030 . 1 1 90 90 PRO HB2 H 1 2.195 0.01 . 2 . . . . 90 P HB2 . 17311 1 1031 . 1 1 90 90 PRO HB3 H 1 2.060 0.01 . 2 . . . . 90 P HB3 . 17311 1 1032 . 1 1 90 90 PRO HG2 H 1 1.955 0.01 . 2 . . . . 90 P HG2 . 17311 1 1033 . 1 1 90 90 PRO HG3 H 1 1.833 0.01 . 2 . . . . 90 P HG3 . 17311 1 1034 . 1 1 90 90 PRO HD2 H 1 3.448 0.01 . 2 . . . . 90 P HD2 . 17311 1 1035 . 1 1 90 90 PRO HD3 H 1 3.274 0.01 . 2 . . . . 90 P HD3 . 17311 1 1036 . 1 1 90 90 PRO C C 13 176.539 0.02 . 1 . . . . 90 P C . 17311 1 1037 . 1 1 90 90 PRO CA C 13 65.300 0.02 . 1 . . . . 90 P CA . 17311 1 1038 . 1 1 90 90 PRO CB C 13 32.536 0.02 . 1 . . . . 90 P CB . 17311 1 1039 . 1 1 90 90 PRO CD C 13 50.974 0.02 . 1 . . . . 90 P CD . 17311 1 1040 . 1 1 91 91 ASP H H 1 8.888 0.01 . 1 . . . . 91 D HN . 17311 1 1041 . 1 1 91 91 ASP HA H 1 4.487 0.01 . 1 . . . . 91 D HA . 17311 1 1042 . 1 1 91 91 ASP HB2 H 1 2.681 0.01 . 2 . . . . 91 D HB2 . 17311 1 1043 . 1 1 91 91 ASP HB3 H 1 2.704 0.01 . 2 . . . . 91 D HB3 . 17311 1 1044 . 1 1 91 91 ASP C C 13 175.576 0.02 . 1 . . . . 91 D C . 17311 1 1045 . 1 1 91 91 ASP CA C 13 54.877 0.02 . 1 . . . . 91 D CA . 17311 1 1046 . 1 1 91 91 ASP CB C 13 40.708 0.02 . 1 . . . . 91 D CB . 17311 1 1047 . 1 1 91 91 ASP N N 15 116.918 0.05 . 1 . . . . 91 D N . 17311 1 1048 . 1 1 92 92 GLN H H 1 7.820 0.01 . 1 . . . . 92 Q HN . 17311 1 1049 . 1 1 92 92 GLN HA H 1 4.784 0.01 . 1 . . . . 92 Q HA . 17311 1 1050 . 1 1 92 92 GLN HB2 H 1 2.186 0.01 . 2 . . . . 92 Q HB2 . 17311 1 1051 . 1 1 92 92 GLN HB3 H 1 2.024 0.01 . 2 . . . . 92 Q HB3 . 17311 1 1052 . 1 1 92 92 GLN HG2 H 1 2.330 0.01 . 2 . . . . 92 Q HG2 . 17311 1 1053 . 1 1 92 92 GLN HE21 H 1 6.923 0.01 . 2 . . . . 92 Q HE21 . 17311 1 1054 . 1 1 92 92 GLN HE22 H 1 6.150 0.01 . 2 . . . . 92 Q HE22 . 17311 1 1055 . 1 1 92 92 GLN C C 13 174.795 0.02 . 1 . . . . 92 Q C . 17311 1 1056 . 1 1 92 92 GLN CA C 13 55.403 0.02 . 1 . . . . 92 Q CA . 17311 1 1057 . 1 1 92 92 GLN CB C 13 34.447 0.02 . 1 . . . . 92 Q CB . 17311 1 1058 . 1 1 92 92 GLN N N 15 118.982 0.05 . 1 . . . . 92 Q N . 17311 1 1059 . 1 1 92 92 GLN NE2 N 15 108.285 0.05 . 1 . . . . 92 Q NE2 . 17311 1 1060 . 1 1 93 93 GLU H H 1 8.476 0.01 . 1 . . . . 93 E HN . 17311 1 1061 . 1 1 93 93 GLU HA H 1 4.301 0.01 . 1 . . . . 93 E HA . 17311 1 1062 . 1 1 93 93 GLU HB2 H 1 1.743 0.01 . 2 . . . . 93 E HB2 . 17311 1 1063 . 1 1 93 93 GLU HB3 H 1 2.029 0.01 . 2 . . . . 93 E HB3 . 17311 1 1064 . 1 1 93 93 GLU C C 13 174.521 0.02 . 1 . . . . 93 E C . 17311 1 1065 . 1 1 93 93 GLU CA C 13 56.583 0.02 . 1 . . . . 93 E CA . 17311 1 1066 . 1 1 93 93 GLU CB C 13 32.355 0.02 . 1 . . . . 93 E CB . 17311 1 1067 . 1 1 93 93 GLU N N 15 121.960 0.05 . 1 . . . . 93 E N . 17311 1 1068 . 1 1 94 94 LEU H H 1 8.605 0.01 . 1 . . . . 94 L HN . 17311 1 1069 . 1 1 94 94 LEU HA H 1 4.924 0.01 . 1 . . . . 94 L HA . 17311 1 1070 . 1 1 94 94 LEU HB2 H 1 1.733 0.01 . 2 . . . . 94 L HB2 . 17311 1 1071 . 1 1 94 94 LEU HB3 H 1 1.500 0.01 . 2 . . . . 94 L HB3 . 17311 1 1072 . 1 1 94 94 LEU HG H 1 1.372 0.01 . 1 . . . . 94 L HG . 17311 1 1073 . 1 1 94 94 LEU HD11 H 1 0.725 0.01 . 3 . . . . 94 L HD1* . 17311 1 1074 . 1 1 94 94 LEU HD12 H 1 0.725 0.01 . 3 . . . . 94 L HD1* . 17311 1 1075 . 1 1 94 94 LEU HD13 H 1 0.725 0.01 . 3 . . . . 94 L HD1* . 17311 1 1076 . 1 1 94 94 LEU HD21 H 1 0.725 0.01 . 3 . . . . 94 L HD2* . 17311 1 1077 . 1 1 94 94 LEU HD22 H 1 0.725 0.01 . 3 . . . . 94 L HD2* . 17311 1 1078 . 1 1 94 94 LEU HD23 H 1 0.725 0.01 . 3 . . . . 94 L HD2* . 17311 1 1079 . 1 1 94 94 LEU C C 13 175.800 0.02 . 1 . . . . 94 L C . 17311 1 1080 . 1 1 94 94 LEU CA C 13 55.212 0.02 . 1 . . . . 94 L CA . 17311 1 1081 . 1 1 94 94 LEU CB C 13 45.588 0.02 . 1 . . . . 94 L CB . 17311 1 1082 . 1 1 94 94 LEU CG C 13 28.071 0.02 . 1 . . . . 94 L CG . 17311 1 1083 . 1 1 94 94 LEU CD1 C 13 26.042 0.02 . 3 . . . . 94 L CD* . 17311 1 1084 . 1 1 94 94 LEU CD2 C 13 26.042 0.02 . 3 . . . . 94 L CD* . 17311 1 1085 . 1 1 94 94 LEU N N 15 123.033 0.05 . 1 . . . . 94 L N . 17311 1 1086 . 1 1 95 95 VAL H H 1 9.392 0.01 . 1 . . . . 95 V HN . 17311 1 1087 . 1 1 95 95 VAL HA H 1 4.663 0.01 . 1 . . . . 95 V HA . 17311 1 1088 . 1 1 95 95 VAL HB H 1 1.829 0.01 . 1 . . . . 95 V HB . 17311 1 1089 . 1 1 95 95 VAL HG11 H 1 0.773 0.01 . 2 . . . . 95 V HG1* . 17311 1 1090 . 1 1 95 95 VAL HG12 H 1 0.773 0.01 . 2 . . . . 95 V HG1* . 17311 1 1091 . 1 1 95 95 VAL HG13 H 1 0.773 0.01 . 2 . . . . 95 V HG1* . 17311 1 1092 . 1 1 95 95 VAL HG21 H 1 0.845 0.01 . 2 . . . . 95 V HG2* . 17311 1 1093 . 1 1 95 95 VAL HG22 H 1 0.845 0.01 . 2 . . . . 95 V HG2* . 17311 1 1094 . 1 1 95 95 VAL HG23 H 1 0.845 0.01 . 2 . . . . 95 V HG2* . 17311 1 1095 . 1 1 95 95 VAL C C 13 172.633 0.02 . 1 . . . . 95 V C . 17311 1 1096 . 1 1 95 95 VAL CA C 13 61.599 0.02 . 1 . . . . 95 V CA . 17311 1 1097 . 1 1 95 95 VAL CB C 13 35.290 0.02 . 1 . . . . 95 V CB . 17311 1 1098 . 1 1 95 95 VAL CG1 C 13 22.446 0.02 . 2 . . . . 95 V CG1 . 17311 1 1099 . 1 1 95 95 VAL CG2 C 13 22.601 0.02 . 2 . . . . 95 V CG2 . 17311 1 1100 . 1 1 95 95 VAL N N 15 125.998 0.05 . 1 . . . . 95 V N . 17311 1 1101 . 1 1 96 96 ILE H H 1 9.824 0.01 . 1 . . . . 96 I HN . 17311 1 1102 . 1 1 96 96 ILE HA H 1 4.167 0.01 . 1 . . . . 96 I HA . 17311 1 1103 . 1 1 96 96 ILE HB H 1 2.605 0.01 . 1 . . . . 96 I HB . 17311 1 1104 . 1 1 96 96 ILE HG12 H 1 0.821 0.01 . 2 . . . . 96 I HG12 . 17311 1 1105 . 1 1 96 96 ILE HG13 H 1 1.473 0.01 . 2 . . . . 96 I HG13 . 17311 1 1106 . 1 1 96 96 ILE HG21 H 1 0.351 0.01 . 1 . . . . 96 I HG2* . 17311 1 1107 . 1 1 96 96 ILE HG22 H 1 0.351 0.01 . 1 . . . . 96 I HG2* . 17311 1 1108 . 1 1 96 96 ILE HG23 H 1 0.351 0.01 . 1 . . . . 96 I HG2* . 17311 1 1109 . 1 1 96 96 ILE HD11 H 1 -0.281 0.01 . 1 . . . . 96 I HD1* . 17311 1 1110 . 1 1 96 96 ILE HD12 H 1 -0.281 0.01 . 1 . . . . 96 I HD1* . 17311 1 1111 . 1 1 96 96 ILE HD13 H 1 -0.281 0.01 . 1 . . . . 96 I HD1* . 17311 1 1112 . 1 1 96 96 ILE C C 13 175.102 0.02 . 1 . . . . 96 I C . 17311 1 1113 . 1 1 96 96 ILE CA C 13 59.911 0.02 . 1 . . . . 96 I CA . 17311 1 1114 . 1 1 96 96 ILE CB C 13 35.578 0.02 . 1 . . . . 96 I CB . 17311 1 1115 . 1 1 96 96 ILE CG1 C 13 27.517 0.02 . 1 . . . . 96 I CG1 . 17311 1 1116 . 1 1 96 96 ILE CG2 C 13 20.672 0.02 . 1 . . . . 96 I CG2 . 17311 1 1117 . 1 1 96 96 ILE CD1 C 13 9.190 0.02 . 1 . . . . 96 I CD1 . 17311 1 1118 . 1 1 96 96 ILE N N 15 128.577 0.05 . 1 . . . . 96 I N . 17311 1 1119 . 1 1 97 97 ALA H H 1 9.241 0.01 . 1 . . . . 97 A HN . 17311 1 1120 . 1 1 97 97 ALA HA H 1 5.371 0.01 . 1 . . . . 97 A HA . 17311 1 1121 . 1 1 97 97 ALA HB1 H 1 1.499 0.01 . 1 . . . . 97 A HB* . 17311 1 1122 . 1 1 97 97 ALA HB2 H 1 1.499 0.01 . 1 . . . . 97 A HB* . 17311 1 1123 . 1 1 97 97 ALA HB3 H 1 1.499 0.01 . 1 . . . . 97 A HB* . 17311 1 1124 . 1 1 97 97 ALA CA C 13 51.619 0.02 . 1 . . . . 97 A CA . 17311 1 1125 . 1 1 97 97 ALA CB C 13 20.528 0.02 . 1 . . . . 97 A CB . 17311 1 1126 . 1 1 97 97 ALA N N 15 130.014 0.05 . 1 . . . . 97 A N . 17311 1 1127 . 1 1 98 98 GLY H H 1 5.775 0.01 . 1 . . . . 98 G HN . 17311 1 1128 . 1 1 98 98 GLY HA2 H 1 4.034 0.01 . 2 . . . . 98 G HA2 . 17311 1 1129 . 1 1 98 98 GLY HA3 H 1 1.901 0.01 . 2 . . . . 98 G HA3 . 17311 1 1130 . 1 1 98 98 GLY C C 13 173.401 0.02 . 1 . . . . 98 G C . 17311 1 1131 . 1 1 98 98 GLY CA C 13 43.143 0.02 . 1 . . . . 98 G CA . 17311 1 1132 . 1 1 98 98 GLY N N 15 101.289 0.05 . 1 . . . . 98 G N . 17311 1 1133 . 1 1 99 99 GLY H H 1 7.798 0.01 . 1 . . . . 99 G HN . 17311 1 1134 . 1 1 99 99 GLY HA2 H 1 3.408 0.01 . 2 . . . . 99 G HA2 . 17311 1 1135 . 1 1 99 99 GLY HA3 H 1 3.800 0.01 . 2 . . . . 99 G HA3 . 17311 1 1136 . 1 1 99 99 GLY C C 13 173.932 0.02 . 1 . . . . 99 G C . 17311 1 1137 . 1 1 99 99 GLY CA C 13 46.957 0.02 . 1 . . . . 99 G CA . 17311 1 1138 . 1 1 99 99 GLY N N 15 110.696 0.05 . 1 . . . . 99 G N . 17311 1 1139 . 1 1 100 100 ALA H H 1 6.783 0.01 . 1 . . . . 100 A HN . 17311 1 1140 . 1 1 100 100 ALA HA H 1 3.948 0.01 . 1 . . . . 100 A HA . 17311 1 1141 . 1 1 100 100 ALA HB1 H 1 1.465 0.01 . 1 . . . . 100 A HB* . 17311 1 1142 . 1 1 100 100 ALA HB2 H 1 1.465 0.01 . 1 . . . . 100 A HB* . 17311 1 1143 . 1 1 100 100 ALA HB3 H 1 1.465 0.01 . 1 . . . . 100 A HB* . 17311 1 1144 . 1 1 100 100 ALA C C 13 179.568 0.02 . 1 . . . . 100 A C . 17311 1 1145 . 1 1 100 100 ALA CA C 13 57.394 0.02 . 1 . . . . 100 A CA . 17311 1 1146 . 1 1 100 100 ALA CB C 13 18.956 0.02 . 1 . . . . 100 A CB . 17311 1 1147 . 1 1 100 100 ALA N N 15 122.668 0.05 . 1 . . . . 100 A N . 17311 1 1148 . 1 1 101 101 GLN H H 1 9.399 0.01 . 1 . . . . 101 Q HN . 17311 1 1149 . 1 1 101 101 GLN HA H 1 4.055 0.01 . 1 . . . . 101 Q HA . 17311 1 1150 . 1 1 101 101 GLN HB2 H 1 2.318 0.01 . 2 . . . . 101 Q HB2 . 17311 1 1151 . 1 1 101 101 GLN HB3 H 1 2.579 0.01 . 2 . . . . 101 Q HB3 . 17311 1 1152 . 1 1 101 101 GLN HG2 H 1 3.004 0.01 . 2 . . . . 101 Q HG2 . 17311 1 1153 . 1 1 101 101 GLN HG3 H 1 2.381 0.01 . 2 . . . . 101 Q HG3 . 17311 1 1154 . 1 1 101 101 GLN HE21 H 1 6.994 0.01 . 2 . . . . 101 Q HE21 . 17311 1 1155 . 1 1 101 101 GLN HE22 H 1 7.508 0.01 . 2 . . . . 101 Q HE22 . 17311 1 1156 . 1 1 101 101 GLN C C 13 179.846 0.02 . 1 . . . . 101 Q C . 17311 1 1157 . 1 1 101 101 GLN CA C 13 61.083 0.02 . 1 . . . . 101 Q CA . 17311 1 1158 . 1 1 101 101 GLN CB C 13 28.863 0.02 . 1 . . . . 101 Q CB . 17311 1 1159 . 1 1 101 101 GLN CG C 13 35.171 0.02 . 1 . . . . 101 Q CG . 17311 1 1160 . 1 1 101 101 GLN N N 15 119.335 0.05 . 1 . . . . 101 Q N . 17311 1 1161 . 1 1 101 101 GLN NE2 N 15 110.725 0.05 . 1 . . . . 101 Q NE2 . 17311 1 1162 . 1 1 102 102 ILE H H 1 7.102 0.01 . 1 . . . . 102 I HN . 17311 1 1163 . 1 1 102 102 ILE HA H 1 3.668 0.01 . 1 . . . . 102 I HA . 17311 1 1164 . 1 1 102 102 ILE HB H 1 1.333 0.01 . 1 . . . . 102 I HB . 17311 1 1165 . 1 1 102 102 ILE HG12 H 1 0.619 0.01 . 2 . . . . 102 I HG11 . 17311 1 1166 . 1 1 102 102 ILE HG13 H 1 1.371 0.01 . 2 . . . . 102 I HG12 . 17311 1 1167 . 1 1 102 102 ILE HG21 H 1 0.395 0.01 . 1 . . . . 102 I HG2* . 17311 1 1168 . 1 1 102 102 ILE HG22 H 1 0.395 0.01 . 1 . . . . 102 I HG2* . 17311 1 1169 . 1 1 102 102 ILE HG23 H 1 0.395 0.01 . 1 . . . . 102 I HG2* . 17311 1 1170 . 1 1 102 102 ILE HD11 H 1 0.016 0.01 . 1 . . . . 102 I HD1* . 17311 1 1171 . 1 1 102 102 ILE HD12 H 1 0.016 0.01 . 1 . . . . 102 I HD1* . 17311 1 1172 . 1 1 102 102 ILE HD13 H 1 0.016 0.01 . 1 . . . . 102 I HD1* . 17311 1 1173 . 1 1 102 102 ILE C C 13 177.980 0.02 . 1 . . . . 102 I C . 17311 1 1174 . 1 1 102 102 ILE CA C 13 63.435 0.02 . 1 . . . . 102 I CA . 17311 1 1175 . 1 1 102 102 ILE CB C 13 37.002 0.02 . 1 . . . . 102 I CB . 17311 1 1176 . 1 1 102 102 ILE CG1 C 13 32.605 0.02 . 1 . . . . 102 I CG1 . 17311 1 1177 . 1 1 102 102 ILE CG2 C 13 21.399 0.02 . 1 . . . . 102 I CG2 . 17311 1 1178 . 1 1 102 102 ILE CD1 C 13 13.052 0.02 . 1 . . . . 102 I CD1 . 17311 1 1179 . 1 1 102 102 ILE N N 15 125.085 0.05 . 1 . . . . 102 I N . 17311 1 1180 . 1 1 103 103 PHE H H 1 8.451 0.01 . 1 . . . . 103 F HN . 17311 1 1181 . 1 1 103 103 PHE HA H 1 4.058 0.01 . 1 . . . . 103 F HA . 17311 1 1182 . 1 1 103 103 PHE HB2 H 1 2.711 0.01 . 2 . . . . 103 F HB2 . 17311 1 1183 . 1 1 103 103 PHE HB3 H 1 2.491 0.01 . 2 . . . . 103 F HB3 . 17311 1 1184 . 1 1 103 103 PHE HD1 H 1 5.773 0.01 . 3 . . . . 103 F HD* . 17311 1 1185 . 1 1 103 103 PHE HD2 H 1 5.773 0.01 . 3 . . . . 103 F HD* . 17311 1 1186 . 1 1 103 103 PHE HE1 H 1 6.835 0.01 . 3 . . . . 103 F HE* . 17311 1 1187 . 1 1 103 103 PHE HE2 H 1 6.835 0.01 . 3 . . . . 103 F HE* . 17311 1 1188 . 1 1 103 103 PHE C C 13 178.467 0.02 . 1 . . . . 103 F C . 17311 1 1189 . 1 1 103 103 PHE CA C 13 60.144 0.02 . 1 . . . . 103 F CA . 17311 1 1190 . 1 1 103 103 PHE CB C 13 37.652 0.02 . 1 . . . . 103 F CB . 17311 1 1191 . 1 1 103 103 PHE N N 15 121.159 0.05 . 1 . . . . 103 F N . 17311 1 1192 . 1 1 104 104 THR H H 1 8.260 0.01 . 1 . . . . 104 T HN . 17311 1 1193 . 1 1 104 104 THR HA H 1 3.725 0.01 . 1 . . . . 104 T HA . 17311 1 1194 . 1 1 104 104 THR HB H 1 4.467 0.01 . 1 . . . . 104 T HB . 17311 1 1195 . 1 1 104 104 THR HG21 H 1 1.216 0.01 . 1 . . . . 104 T HG2* . 17311 1 1196 . 1 1 104 104 THR HG22 H 1 1.216 0.01 . 1 . . . . 104 T HG2* . 17311 1 1197 . 1 1 104 104 THR HG23 H 1 1.216 0.01 . 1 . . . . 104 T HG2* . 17311 1 1198 . 1 1 104 104 THR C C 13 176.517 0.02 . 1 . . . . 104 T C . 17311 1 1199 . 1 1 104 104 THR CA C 13 68.602 0.02 . 1 . . . . 104 T CA . 17311 1 1200 . 1 1 104 104 THR CB C 13 69.320 0.02 . 1 . . . . 104 T CB . 17311 1 1201 . 1 1 104 104 THR CG2 C 13 22.666 0.02 . 1 . . . . 104 T CG2 . 17311 1 1202 . 1 1 104 104 THR N N 15 115.203 0.05 . 1 . . . . 104 T N . 17311 1 1203 . 1 1 105 105 ALA H H 1 7.667 0.01 . 1 . . . . 105 A HN . 17311 1 1204 . 1 1 105 105 ALA HA H 1 4.065 0.01 . 1 . . . . 105 A HA . 17311 1 1205 . 1 1 105 105 ALA HB1 H 1 1.309 0.01 . 1 . . . . 105 A HB* . 17311 1 1206 . 1 1 105 105 ALA HB2 H 1 1.309 0.01 . 1 . . . . 105 A HB* . 17311 1 1207 . 1 1 105 105 ALA HB3 H 1 1.309 0.01 . 1 . . . . 105 A HB* . 17311 1 1208 . 1 1 105 105 ALA C C 13 178.619 0.02 . 1 . . . . 105 A C . 17311 1 1209 . 1 1 105 105 ALA CA C 13 55.473 0.02 . 1 . . . . 105 A CA . 17311 1 1210 . 1 1 105 105 ALA CB C 13 18.276 0.02 . 1 . . . . 105 A CB . 17311 1 1211 . 1 1 105 105 ALA N N 15 122.960 0.05 . 1 . . . . 105 A N . 17311 1 1212 . 1 1 106 106 PHE H H 1 7.549 0.01 . 1 . . . . 106 F HN . 17311 1 1213 . 1 1 106 106 PHE HA H 1 4.883 0.01 . 1 . . . . 106 F HA . 17311 1 1214 . 1 1 106 106 PHE HB2 H 1 3.835 0.01 . 2 . . . . 106 F HB2 . 17311 1 1215 . 1 1 106 106 PHE HB3 H 1 2.919 0.01 . 2 . . . . 106 F HB3 . 17311 1 1216 . 1 1 106 106 PHE HD1 H 1 7.564 0.01 . 3 . . . . 106 F HD* . 17311 1 1217 . 1 1 106 106 PHE HD2 H 1 7.564 0.01 . 3 . . . . 106 F HD* . 17311 1 1218 . 1 1 106 106 PHE HE1 H 1 6.612 0.01 . 3 . . . . 106 F HE* . 17311 1 1219 . 1 1 106 106 PHE HE2 H 1 6.612 0.01 . 3 . . . . 106 F HE* . 17311 1 1220 . 1 1 106 106 PHE HZ H 1 6.709 0.01 . 1 . . . . 106 F HZ . 17311 1 1221 . 1 1 106 106 PHE C C 13 176.931 0.02 . 1 . . . . 106 F C . 17311 1 1222 . 1 1 106 106 PHE CA C 13 60.246 0.02 . 1 . . . . 106 F CA . 17311 1 1223 . 1 1 106 106 PHE CB C 13 42.691 0.02 . 1 . . . . 106 F CB . 17311 1 1224 . 1 1 106 106 PHE CD1 C 13 133.493 0.02 . 3 . . . . 106 F CD* . 17311 1 1225 . 1 1 106 106 PHE CD2 C 13 133.493 0.02 . 3 . . . . 106 F CD* . 17311 1 1226 . 1 1 106 106 PHE CE1 C 13 131.673 0.02 . 3 . . . . 106 F CE* . 17311 1 1227 . 1 1 106 106 PHE CE2 C 13 131.673 0.02 . 3 . . . . 106 F CE* . 17311 1 1228 . 1 1 106 106 PHE N N 15 112.630 0.05 . 1 . . . . 106 F N . 17311 1 1229 . 1 1 107 107 LYS H H 1 7.510 0.01 . 1 . . . . 107 K HN . 17311 1 1230 . 1 1 107 107 LYS HA H 1 4.038 0.01 . 1 . . . . 107 K HA . 17311 1 1231 . 1 1 107 107 LYS HB2 H 1 1.927 0.01 . 2 . . . . 107 K HB2 . 17311 1 1232 . 1 1 107 107 LYS HB3 H 1 2.076 0.01 . 2 . . . . 107 K HB3 . 17311 1 1233 . 1 1 107 107 LYS HG2 H 1 1.587 0.01 . 2 . . . . 107 K HG2 . 17311 1 1234 . 1 1 107 107 LYS HG3 H 1 1.302 0.01 . 2 . . . . 107 K HG3 . 17311 1 1235 . 1 1 107 107 LYS HD2 H 1 1.770 0.01 . 2 . . . . 107 K HD2 . 17311 1 1236 . 1 1 107 107 LYS C C 13 176.156 0.02 . 1 . . . . 107 K C . 17311 1 1237 . 1 1 107 107 LYS CA C 13 61.320 0.02 . 1 . . . . 107 K CA . 17311 1 1238 . 1 1 107 107 LYS CB C 13 32.685 0.02 . 1 . . . . 107 K CB . 17311 1 1239 . 1 1 107 107 LYS N N 15 120.464 0.05 . 1 . . . . 107 K N . 17311 1 1240 . 1 1 108 108 ASP H H 1 8.626 0.01 . 1 . . . . 108 D HN . 17311 1 1241 . 1 1 108 108 ASP HA H 1 4.773 0.01 . 1 . . . . 108 D HA . 17311 1 1242 . 1 1 108 108 ASP HB2 H 1 2.473 0.01 . 2 . . . . 108 D HB2 . 17311 1 1243 . 1 1 108 108 ASP HB3 H 1 2.786 0.01 . 2 . . . . 108 D HB3 . 17311 1 1244 . 1 1 108 108 ASP C C 13 176.257 0.02 . 1 . . . . 108 D C . 17311 1 1245 . 1 1 108 108 ASP CA C 13 57.130 0.02 . 1 . . . . 108 D CA . 17311 1 1246 . 1 1 108 108 ASP CB C 13 41.410 0.02 . 1 . . . . 108 D CB . 17311 1 1247 . 1 1 108 108 ASP N N 15 118.370 0.05 . 1 . . . . 108 D N . 17311 1 1248 . 1 1 109 109 ASP H H 1 7.980 0.01 . 1 . . . . 109 D HN . 17311 1 1249 . 1 1 109 109 ASP HA H 1 4.838 0.01 . 1 . . . . 109 D HA . 17311 1 1250 . 1 1 109 109 ASP HB2 H 1 2.626 0.01 . 2 . . . . 109 D HB2 . 17311 1 1251 . 1 1 109 109 ASP HB3 H 1 3.104 0.01 . 2 . . . . 109 D HB3 . 17311 1 1252 . 1 1 109 109 ASP C C 13 175.002 0.02 . 1 . . . . 109 D C . 17311 1 1253 . 1 1 109 109 ASP CA C 13 55.481 0.02 . 1 . . . . 109 D CA . 17311 1 1254 . 1 1 109 109 ASP CB C 13 45.431 0.02 . 1 . . . . 109 D CB . 17311 1 1255 . 1 1 109 109 ASP N N 15 117.953 0.05 . 1 . . . . 109 D N . 17311 1 1256 . 1 1 110 110 VAL H H 1 6.938 0.01 . 1 . . . . 110 V HN . 17311 1 1257 . 1 1 110 110 VAL HA H 1 3.870 0.01 . 1 . . . . 110 V HA . 17311 1 1258 . 1 1 110 110 VAL HB H 1 1.205 0.01 . 1 . . . . 110 V HB . 17311 1 1259 . 1 1 110 110 VAL HG11 H 1 0.332 0.01 . 2 . . . . 110 V HG1* . 17311 1 1260 . 1 1 110 110 VAL HG12 H 1 0.332 0.01 . 2 . . . . 110 V HG1* . 17311 1 1261 . 1 1 110 110 VAL HG13 H 1 0.332 0.01 . 2 . . . . 110 V HG1* . 17311 1 1262 . 1 1 110 110 VAL HG21 H 1 0.332 0.01 . 2 . . . . 110 V HG2* . 17311 1 1263 . 1 1 110 110 VAL HG22 H 1 0.332 0.01 . 2 . . . . 110 V HG2* . 17311 1 1264 . 1 1 110 110 VAL HG23 H 1 0.332 0.01 . 2 . . . . 110 V HG2* . 17311 1 1265 . 1 1 110 110 VAL C C 13 173.695 0.02 . 1 . . . . 110 V C . 17311 1 1266 . 1 1 110 110 VAL CA C 13 62.293 0.02 . 1 . . . . 110 V CA . 17311 1 1267 . 1 1 110 110 VAL CB C 13 33.568 0.02 . 1 . . . . 110 V CB . 17311 1 1268 . 1 1 110 110 VAL CG1 C 13 18.805 0.02 . 2 . . . . 110 V CG1 . 17311 1 1269 . 1 1 110 110 VAL CG2 C 13 18.805 0.02 . 2 . . . . 110 V CG2 . 17311 1 1270 . 1 1 110 110 VAL N N 15 117.074 0.05 . 1 . . . . 110 V N . 17311 1 1271 . 1 1 111 111 ASP H H 1 8.842 0.01 . 1 . . . . 111 D HN . 17311 1 1272 . 1 1 111 111 ASP HA H 1 4.931 0.01 . 1 . . . . 111 D HA . 17311 1 1273 . 1 1 111 111 ASP HB2 H 1 2.732 0.01 . 2 . . . . 111 D HB2 . 17311 1 1274 . 1 1 111 111 ASP HB3 H 1 3.029 0.01 . 2 . . . . 111 D HB3 . 17311 1 1275 . 1 1 111 111 ASP C C 13 175.796 0.02 . 1 . . . . 111 D C . 17311 1 1276 . 1 1 111 111 ASP CA C 13 55.417 0.02 . 1 . . . . 111 D CA . 17311 1 1277 . 1 1 111 111 ASP CB C 13 44.577 0.02 . 1 . . . . 111 D CB . 17311 1 1278 . 1 1 111 111 ASP N N 15 121.884 0.05 . 1 . . . . 111 D N . 17311 1 1279 . 1 1 112 112 THR H H 1 7.761 0.01 . 1 . . . . 112 T HN . 17311 1 1280 . 1 1 112 112 THR HA H 1 5.512 0.01 . 1 . . . . 112 T HA . 17311 1 1281 . 1 1 112 112 THR HB H 1 3.840 0.01 . 1 . . . . 112 T HB . 17311 1 1282 . 1 1 112 112 THR HG21 H 1 1.344 0.01 . 1 . . . . 112 T HG2* . 17311 1 1283 . 1 1 112 112 THR HG22 H 1 1.344 0.01 . 1 . . . . 112 T HG2* . 17311 1 1284 . 1 1 112 112 THR HG23 H 1 1.344 0.01 . 1 . . . . 112 T HG2* . 17311 1 1285 . 1 1 112 112 THR C C 13 172.027 0.02 . 1 . . . . 112 T C . 17311 1 1286 . 1 1 112 112 THR CA C 13 62.700 0.02 . 1 . . . . 112 T CA . 17311 1 1287 . 1 1 112 112 THR CB C 13 74.041 0.02 . 1 . . . . 112 T CB . 17311 1 1288 . 1 1 112 112 THR CG2 C 13 22.127 0.02 . 1 . . . . 112 T CG2 . 17311 1 1289 . 1 1 112 112 THR N N 15 117.752 0.05 . 1 . . . . 112 T N . 17311 1 1290 . 1 1 113 113 LEU H H 1 9.566 0.01 . 1 . . . . 113 L HN . 17311 1 1291 . 1 1 113 113 LEU HA H 1 4.934 0.01 . 1 . . . . 113 L HA . 17311 1 1292 . 1 1 113 113 LEU HB2 H 1 1.333 0.01 . 2 . . . . 113 L HB2 . 17311 1 1293 . 1 1 113 113 LEU HB3 H 1 1.821 0.01 . 2 . . . . 113 L HB3 . 17311 1 1294 . 1 1 113 113 LEU HG H 1 0.858 0.01 . 1 . . . . 113 L HG . 17311 1 1295 . 1 1 113 113 LEU HD11 H 1 0.208 0.01 . 1 . . . . 113 L HD1* . 17311 1 1296 . 1 1 113 113 LEU HD12 H 1 0.208 0.01 . 1 . . . . 113 L HD1* . 17311 1 1297 . 1 1 113 113 LEU HD13 H 1 0.208 0.01 . 1 . . . . 113 L HD1* . 17311 1 1298 . 1 1 113 113 LEU HD21 H 1 -1.028 0.01 . 1 . . . . 113 L HD2* . 17311 1 1299 . 1 1 113 113 LEU HD22 H 1 -1.028 0.01 . 1 . . . . 113 L HD2* . 17311 1 1300 . 1 1 113 113 LEU HD23 H 1 -1.028 0.01 . 1 . . . . 113 L HD2* . 17311 1 1301 . 1 1 113 113 LEU C C 13 174.260 0.02 . 1 . . . . 113 L C . 17311 1 1302 . 1 1 113 113 LEU CA C 13 54.237 0.02 . 1 . . . . 113 L CA . 17311 1 1303 . 1 1 113 113 LEU CB C 13 42.049 0.02 . 1 . . . . 113 L CB . 17311 1 1304 . 1 1 113 113 LEU CG C 13 27.422 0.02 . 1 . . . . 113 L CG . 17311 1 1305 . 1 1 113 113 LEU CD1 C 13 23.572 0.02 . 2 . . . . 113 L CD1 . 17311 1 1306 . 1 1 113 113 LEU CD2 C 13 25.053 0.02 . 2 . . . . 113 L CD2 . 17311 1 1307 . 1 1 113 113 LEU N N 15 125.334 0.05 . 1 . . . . 113 L N . 17311 1 1308 . 1 1 114 114 LEU H H 1 9.241 0.01 . 1 . . . . 114 L HN . 17311 1 1309 . 1 1 114 114 LEU HA H 1 5.176 0.01 . 1 . . . . 114 L HA . 17311 1 1310 . 1 1 114 114 LEU HB2 H 1 1.275 0.01 . 2 . . . . 114 L HB2 . 17311 1 1311 . 1 1 114 114 LEU HB3 H 1 1.670 0.01 . 2 . . . . 114 L HB3 . 17311 1 1312 . 1 1 114 114 LEU HG H 1 1.654 0.01 . 1 . . . . 114 L HG . 17311 1 1313 . 1 1 114 114 LEU HD11 H 1 0.880 0.01 . 2 . . . . 114 L HD1* . 17311 1 1314 . 1 1 114 114 LEU HD12 H 1 0.880 0.01 . 2 . . . . 114 L HD1* . 17311 1 1315 . 1 1 114 114 LEU HD13 H 1 0.880 0.01 . 2 . . . . 114 L HD1* . 17311 1 1316 . 1 1 114 114 LEU HD21 H 1 0.988 0.01 . 2 . . . . 114 L HD2* . 17311 1 1317 . 1 1 114 114 LEU HD22 H 1 0.988 0.01 . 2 . . . . 114 L HD2* . 17311 1 1318 . 1 1 114 114 LEU HD23 H 1 0.988 0.01 . 2 . . . . 114 L HD2* . 17311 1 1319 . 1 1 114 114 LEU C C 13 174.291 0.02 . 1 . . . . 114 L C . 17311 1 1320 . 1 1 114 114 LEU CA C 13 54.472 0.02 . 1 . . . . 114 L CA . 17311 1 1321 . 1 1 114 114 LEU CB C 13 42.397 0.02 . 1 . . . . 114 L CB . 17311 1 1322 . 1 1 114 114 LEU CG C 13 27.576 0.02 . 1 . . . . 114 L CG . 17311 1 1323 . 1 1 114 114 LEU CD1 C 13 26.944 0.02 . 2 . . . . 114 L CD1 . 17311 1 1324 . 1 1 114 114 LEU CD2 C 13 25.904 0.02 . 2 . . . . 114 L CD2 . 17311 1 1325 . 1 1 114 114 LEU N N 15 126.450 0.05 . 1 . . . . 114 L N . 17311 1 1326 . 1 1 115 115 VAL H H 1 8.021 0.01 . 1 . . . . 115 V HN . 17311 1 1327 . 1 1 115 115 VAL HA H 1 4.438 0.01 . 1 . . . . 115 V HA . 17311 1 1328 . 1 1 115 115 VAL HB H 1 0.929 0.01 . 1 . . . . 115 V HB . 17311 1 1329 . 1 1 115 115 VAL HG11 H 1 0.488 0.01 . 1 . . . . 115 V HG1* . 17311 1 1330 . 1 1 115 115 VAL HG12 H 1 0.488 0.01 . 1 . . . . 115 V HG1* . 17311 1 1331 . 1 1 115 115 VAL HG13 H 1 0.488 0.01 . 1 . . . . 115 V HG1* . 17311 1 1332 . 1 1 115 115 VAL HG21 H 1 -0.033 0.01 . 1 . . . . 115 V HG2* . 17311 1 1333 . 1 1 115 115 VAL HG22 H 1 -0.033 0.01 . 1 . . . . 115 V HG2* . 17311 1 1334 . 1 1 115 115 VAL HG23 H 1 -0.033 0.01 . 1 . . . . 115 V HG2* . 17311 1 1335 . 1 1 115 115 VAL C C 13 174.772 0.02 . 1 . . . . 115 V C . 17311 1 1336 . 1 1 115 115 VAL CA C 13 59.581 0.02 . 1 . . . . 115 V CA . 17311 1 1337 . 1 1 115 115 VAL CB C 13 35.681 0.02 . 1 . . . . 115 V CB . 17311 1 1338 . 1 1 115 115 VAL CG1 C 13 20.911 0.02 . 2 . . . . 115 V CG1 . 17311 1 1339 . 1 1 115 115 VAL CG2 C 13 22.768 0.02 . 2 . . . . 115 V CG2 . 17311 1 1340 . 1 1 115 115 VAL N N 15 121.749 0.05 . 1 . . . . 115 V N . 17311 1 1341 . 1 1 116 116 THR H H 1 8.542 0.01 . 1 . . . . 116 T HN . 17311 1 1342 . 1 1 116 116 THR HA H 1 4.902 0.01 . 1 . . . . 116 T HA . 17311 1 1343 . 1 1 116 116 THR HB H 1 3.948 0.01 . 1 . . . . 116 T HB . 17311 1 1344 . 1 1 116 116 THR HG21 H 1 0.517 0.01 . 1 . . . . 116 T HG2* . 17311 1 1345 . 1 1 116 116 THR HG22 H 1 0.517 0.01 . 1 . . . . 116 T HG2* . 17311 1 1346 . 1 1 116 116 THR HG23 H 1 0.517 0.01 . 1 . . . . 116 T HG2* . 17311 1 1347 . 1 1 116 116 THR C C 13 173.241 0.02 . 1 . . . . 116 T C . 17311 1 1348 . 1 1 116 116 THR CA C 13 61.535 0.02 . 1 . . . . 116 T CA . 17311 1 1349 . 1 1 116 116 THR CB C 13 69.346 0.02 . 1 . . . . 116 T CB . 17311 1 1350 . 1 1 116 116 THR CG2 C 13 22.585 0.02 . 1 . . . . 116 T CG2 . 17311 1 1351 . 1 1 116 116 THR N N 15 124.255 0.05 . 1 . . . . 116 T N . 17311 1 1352 . 1 1 117 117 ARG H H 1 9.252 0.01 . 1 . . . . 117 R HN . 17311 1 1353 . 1 1 117 117 ARG HA H 1 4.817 0.01 . 1 . . . . 117 R HA . 17311 1 1354 . 1 1 117 117 ARG HB2 H 1 1.726 0.01 . 2 . . . . 117 R HB2 . 17311 1 1355 . 1 1 117 117 ARG HB3 H 1 1.389 0.01 . 2 . . . . 117 R HB3 . 17311 1 1356 . 1 1 117 117 ARG HG2 H 1 1.688 0.01 . 2 . . . . 117 R HG2 . 17311 1 1357 . 1 1 117 117 ARG HD2 H 1 2.359 0.01 . 2 . . . . 117 R HD2 . 17311 1 1358 . 1 1 117 117 ARG HD3 H 1 2.201 0.01 . 2 . . . . 117 R HD3 . 17311 1 1359 . 1 1 117 117 ARG HE H 1 8.508 0.01 . 1 . . . . 117 R HE . 17311 1 1360 . 1 1 117 117 ARG C C 13 176.243 0.02 . 1 . . . . 117 R C . 17311 1 1361 . 1 1 117 117 ARG CA C 13 55.182 0.02 . 1 . . . . 117 R CA . 17311 1 1362 . 1 1 117 117 ARG CB C 13 32.256 0.02 . 1 . . . . 117 R CB . 17311 1 1363 . 1 1 117 117 ARG N N 15 126.452 0.05 . 1 . . . . 117 R N . 17311 1 1364 . 1 1 117 117 ARG NE N 15 83.090 0.05 . 1 . . . . 117 R NE . 17311 1 1365 . 1 1 118 118 LEU H H 1 9.212 0.01 . 1 . . . . 118 L HN . 17311 1 1366 . 1 1 118 118 LEU HA H 1 4.604 0.01 . 1 . . . . 118 L HA . 17311 1 1367 . 1 1 118 118 LEU HB2 H 1 1.756 0.01 . 2 . . . . 118 L HB2 . 17311 1 1368 . 1 1 118 118 LEU HB3 H 1 0.955 0.01 . 2 . . . . 118 L HB3 . 17311 1 1369 . 1 1 118 118 LEU HG H 1 0.793 0.01 . 1 . . . . 118 L HG . 17311 1 1370 . 1 1 118 118 LEU HD11 H 1 -0.332 0.01 . 2 . . . . 118 L HD1* . 17311 1 1371 . 1 1 118 118 LEU HD12 H 1 -0.332 0.01 . 2 . . . . 118 L HD1* . 17311 1 1372 . 1 1 118 118 LEU HD13 H 1 -0.332 0.01 . 2 . . . . 118 L HD1* . 17311 1 1373 . 1 1 118 118 LEU HD21 H 1 -0.511 0.01 . 2 . . . . 118 L HD2* . 17311 1 1374 . 1 1 118 118 LEU HD22 H 1 -0.511 0.01 . 2 . . . . 118 L HD2* . 17311 1 1375 . 1 1 118 118 LEU HD23 H 1 -0.511 0.01 . 2 . . . . 118 L HD2* . 17311 1 1376 . 1 1 118 118 LEU C C 13 177.137 0.02 . 1 . . . . 118 L C . 17311 1 1377 . 1 1 118 118 LEU CA C 13 57.082 0.02 . 1 . . . . 118 L CA . 17311 1 1378 . 1 1 118 118 LEU CB C 13 42.998 0.02 . 1 . . . . 118 L CB . 17311 1 1379 . 1 1 118 118 LEU CG C 13 32.063 0.02 . 1 . . . . 118 L CG . 17311 1 1380 . 1 1 118 118 LEU CD1 C 13 24.103 0.02 . 2 . . . . 118 L CD1 . 17311 1 1381 . 1 1 118 118 LEU CD2 C 13 26.329 0.02 . 2 . . . . 118 L CD2 . 17311 1 1382 . 1 1 118 118 LEU N N 15 129.338 0.05 . 1 . . . . 118 L N . 17311 1 1383 . 1 1 119 119 ALA H H 1 8.226 0.01 . 1 . . . . 119 A HN . 17311 1 1384 . 1 1 119 119 ALA HA H 1 3.982 0.01 . 1 . . . . 119 A HA . 17311 1 1385 . 1 1 119 119 ALA HB1 H 1 1.350 0.01 . 1 . . . . 119 A HB* . 17311 1 1386 . 1 1 119 119 ALA HB2 H 1 1.350 0.01 . 1 . . . . 119 A HB* . 17311 1 1387 . 1 1 119 119 ALA HB3 H 1 1.350 0.01 . 1 . . . . 119 A HB* . 17311 1 1388 . 1 1 119 119 ALA C C 13 179.835 0.02 . 1 . . . . 119 A C . 17311 1 1389 . 1 1 119 119 ALA CA C 13 54.605 0.02 . 1 . . . . 119 A CA . 17311 1 1390 . 1 1 119 119 ALA CB C 13 20.259 0.02 . 1 . . . . 119 A CB . 17311 1 1391 . 1 1 119 119 ALA N N 15 121.269 0.05 . 1 . . . . 119 A N . 17311 1 1392 . 1 1 120 120 GLY H H 1 8.135 0.01 . 1 . . . . 120 G HN . 17311 1 1393 . 1 1 120 120 GLY HA2 H 1 4.119 0.01 . 2 . . . . 120 G HA2 . 17311 1 1394 . 1 1 120 120 GLY HA3 H 1 3.497 0.01 . 2 . . . . 120 G HA3 . 17311 1 1395 . 1 1 120 120 GLY C C 13 170.323 0.02 . 1 . . . . 120 G C . 17311 1 1396 . 1 1 120 120 GLY CA C 13 45.238 0.02 . 1 . . . . 120 G CA . 17311 1 1397 . 1 1 120 120 GLY N N 15 103.270 0.05 . 1 . . . . 120 G N . 17311 1 1398 . 1 1 121 121 SER H H 1 7.646 0.01 . 1 . . . . 121 S HN . 17311 1 1399 . 1 1 121 121 SER HA H 1 4.987 0.01 . 1 . . . . 121 S HA . 17311 1 1400 . 1 1 121 121 SER HB3 H 1 3.511 0.01 . 2 . . . . 121 S HB3 . 17311 1 1401 . 1 1 121 121 SER C C 13 174.063 0.02 . 1 . . . . 121 S C . 17311 1 1402 . 1 1 121 121 SER CA C 13 57.132 0.02 . 1 . . . . 121 S CA . 17311 1 1403 . 1 1 121 121 SER CB C 13 65.356 0.02 . 1 . . . . 121 S CB . 17311 1 1404 . 1 1 121 121 SER N N 15 111.442 0.05 . 1 . . . . 121 S N . 17311 1 1405 . 1 1 122 122 PHE H H 1 9.646 0.01 . 1 . . . . 122 F HN . 17311 1 1406 . 1 1 122 122 PHE HA H 1 4.747 0.01 . 1 . . . . 122 F HA . 17311 1 1407 . 1 1 122 122 PHE HB2 H 1 2.877 0.01 . 2 . . . . 122 F HB2 . 17311 1 1408 . 1 1 122 122 PHE HB3 H 1 3.353 0.01 . 2 . . . . 122 F HB3 . 17311 1 1409 . 1 1 122 122 PHE HD1 H 1 7.536 0.01 . 3 . . . . 122 F HD* . 17311 1 1410 . 1 1 122 122 PHE HD2 H 1 7.536 0.01 . 3 . . . . 122 F HD* . 17311 1 1411 . 1 1 122 122 PHE HE1 H 1 8.613 0.01 . 3 . . . . 122 F HE* . 17311 1 1412 . 1 1 122 122 PHE HE2 H 1 8.613 0.01 . 3 . . . . 122 F HE* . 17311 1 1413 . 1 1 122 122 PHE C C 13 173.808 0.02 . 1 . . . . 122 F C . 17311 1 1414 . 1 1 122 122 PHE CA C 13 57.444 0.02 . 1 . . . . 122 F CA . 17311 1 1415 . 1 1 122 122 PHE CB C 13 42.911 0.02 . 1 . . . . 122 F CB . 17311 1 1416 . 1 1 122 122 PHE CD1 C 13 133.561 0.02 . 3 . . . . 122 F CD* . 17311 1 1417 . 1 1 122 122 PHE CD2 C 13 133.561 0.02 . 3 . . . . 122 F CD* . 17311 1 1418 . 1 1 122 122 PHE N N 15 126.406 0.05 . 1 . . . . 122 F N . 17311 1 1419 . 1 1 123 123 GLU H H 1 8.244 0.01 . 1 . . . . 123 E HN . 17311 1 1420 . 1 1 123 123 GLU HA H 1 4.664 0.01 . 1 . . . . 123 E HA . 17311 1 1421 . 1 1 123 123 GLU HB2 H 1 1.929 0.01 . 2 . . . . 123 E HB2 . 17311 1 1422 . 1 1 123 123 GLU HB3 H 1 2.014 0.01 . 2 . . . . 123 E HB3 . 17311 1 1423 . 1 1 123 123 GLU HG2 H 1 2.332 0.01 . 2 . . . . 123 E HG2 . 17311 1 1424 . 1 1 123 123 GLU HG3 H 1 2.217 0.01 . 2 . . . . 123 E HG3 . 17311 1 1425 . 1 1 123 123 GLU C C 13 176.220 0.02 . 1 . . . . 123 E C . 17311 1 1426 . 1 1 123 123 GLU CA C 13 56.035 0.02 . 1 . . . . 123 E CA . 17311 1 1427 . 1 1 123 123 GLU CB C 13 32.232 0.02 . 1 . . . . 123 E CB . 17311 1 1428 . 1 1 123 123 GLU N N 15 119.313 0.05 . 1 . . . . 123 E N . 17311 1 1429 . 1 1 124 124 GLY H H 1 8.439 0.01 . 1 . . . . 124 G HN . 17311 1 1430 . 1 1 124 124 GLY HA2 H 1 4.162 0.01 . 2 . . . . 124 G HA2 . 17311 1 1431 . 1 1 124 124 GLY HA3 H 1 4.050 0.01 . 2 . . . . 124 G HA3 . 17311 1 1432 . 1 1 124 124 GLY C C 13 171.946 0.02 . 1 . . . . 124 G C . 17311 1 1433 . 1 1 124 124 GLY CA C 13 47.293 0.02 . 1 . . . . 124 G CA . 17311 1 1434 . 1 1 124 124 GLY N N 15 107.570 0.05 . 1 . . . . 124 G N . 17311 1 1435 . 1 1 125 125 ASP H H 1 8.490 0.01 . 1 . . . . 125 D HN . 17311 1 1436 . 1 1 125 125 ASP HA H 1 4.918 0.01 . 1 . . . . 125 D HA . 17311 1 1437 . 1 1 125 125 ASP C C 13 176.192 0.02 . 1 . . . . 125 D C . 17311 1 1438 . 1 1 125 125 ASP CA C 13 53.910 0.02 . 1 . . . . 125 D CA . 17311 1 1439 . 1 1 125 125 ASP CB C 13 44.483 0.02 . 1 . . . . 125 D CB . 17311 1 1440 . 1 1 125 125 ASP N N 15 115.285 0.05 . 1 . . . . 125 D N . 17311 1 1441 . 1 1 126 126 THR H H 1 7.671 0.01 . 1 . . . . 126 T HN . 17311 1 1442 . 1 1 126 126 THR HA H 1 4.739 0.01 . 1 . . . . 126 T HA . 17311 1 1443 . 1 1 126 126 THR HB H 1 3.589 0.01 . 1 . . . . 126 T HB . 17311 1 1444 . 1 1 126 126 THR HG21 H 1 1.212 0.01 . 1 . . . . 126 T HG2* . 17311 1 1445 . 1 1 126 126 THR HG22 H 1 1.212 0.01 . 1 . . . . 126 T HG2* . 17311 1 1446 . 1 1 126 126 THR HG23 H 1 1.212 0.01 . 1 . . . . 126 T HG2* . 17311 1 1447 . 1 1 126 126 THR C C 13 172.552 0.02 . 1 . . . . 126 T C . 17311 1 1448 . 1 1 126 126 THR CA C 13 63.245 0.02 . 1 . . . . 126 T CA . 17311 1 1449 . 1 1 126 126 THR CB C 13 73.315 0.02 . 1 . . . . 126 T CB . 17311 1 1450 . 1 1 126 126 THR CG2 C 13 21.659 0.02 . 1 . . . . 126 T CG2 . 17311 1 1451 . 1 1 126 126 THR N N 15 117.122 0.05 . 1 . . . . 126 T N . 17311 1 1452 . 1 1 127 127 LYS H H 1 9.123 0.01 . 1 . . . . 127 K HN . 17311 1 1453 . 1 1 127 127 LYS HA H 1 5.022 0.01 . 1 . . . . 127 K HA . 17311 1 1454 . 1 1 127 127 LYS HB2 H 1 1.652 0.01 . 2 . . . . 127 K HB2 . 17311 1 1455 . 1 1 127 127 LYS HB3 H 1 1.899 0.01 . 2 . . . . 127 K HB3 . 17311 1 1456 . 1 1 127 127 LYS HG2 H 1 1.234 0.01 . 2 . . . . 127 K HG2 . 17311 1 1457 . 1 1 127 127 LYS HG3 H 1 1.216 0.01 . 2 . . . . 127 K HG3 . 17311 1 1458 . 1 1 127 127 LYS C C 13 175.244 0.02 . 1 . . . . 127 K C . 17311 1 1459 . 1 1 127 127 LYS CA C 13 55.606 0.02 . 1 . . . . 127 K CA . 17311 1 1460 . 1 1 127 127 LYS CB C 13 36.101 0.02 . 1 . . . . 127 K CB . 17311 1 1461 . 1 1 127 127 LYS N N 15 128.995 0.05 . 1 . . . . 127 K N . 17311 1 1462 . 1 1 128 128 MET H H 1 9.071 0.01 . 1 . . . . 128 M HN . 17311 1 1463 . 1 1 128 128 MET HA H 1 4.145 0.01 . 1 . . . . 128 M HA . 17311 1 1464 . 1 1 128 128 MET HB2 H 1 1.318 0.01 . 2 . . . . 128 M HB2 . 17311 1 1465 . 1 1 128 128 MET HB3 H 1 1.907 0.01 . 2 . . . . 128 M HB3 . 17311 1 1466 . 1 1 128 128 MET HG2 H 1 2.845 0.01 . 2 . . . . 128 M HG2 . 17311 1 1467 . 1 1 128 128 MET HG3 H 1 2.192 0.01 . 2 . . . . 128 M HG3 . 17311 1 1468 . 1 1 128 128 MET HE1 H 1 -0.315 0.01 . 1 . . . . 128 M HE* . 17311 1 1469 . 1 1 128 128 MET HE2 H 1 -0.315 0.01 . 1 . . . . 128 M HE* . 17311 1 1470 . 1 1 128 128 MET HE3 H 1 -0.315 0.01 . 1 . . . . 128 M HE* . 17311 1 1471 . 1 1 128 128 MET C C 13 175.674 0.02 . 1 . . . . 128 M C . 17311 1 1472 . 1 1 128 128 MET CA C 13 55.159 0.02 . 1 . . . . 128 M CA . 17311 1 1473 . 1 1 128 128 MET CB C 13 30.739 0.02 . 1 . . . . 128 M CB . 17311 1 1474 . 1 1 128 128 MET CG C 13 33.124 0.02 . 1 . . . . 128 M CG . 17311 1 1475 . 1 1 128 128 MET CE C 13 15.520 0.02 . 1 . . . . 128 M CE . 17311 1 1476 . 1 1 128 128 MET N N 15 119.850 0.05 . 1 . . . . 128 M N . 17311 1 1477 . 1 1 129 129 ILE H H 1 7.226 0.01 . 1 . . . . 129 I HN . 17311 1 1478 . 1 1 129 129 ILE HA H 1 4.341 0.01 . 1 . . . . 129 I HA . 17311 1 1479 . 1 1 129 129 ILE HB H 1 1.917 0.01 . 1 . . . . 129 I HB . 17311 1 1480 . 1 1 129 129 ILE HG12 H 1 1.237 0.01 . 2 . . . . 129 I HG11 . 17311 1 1481 . 1 1 129 129 ILE HG13 H 1 0.665 0.01 . 2 . . . . 129 I HG12 . 17311 1 1482 . 1 1 129 129 ILE HG21 H 1 1.089 0.01 . 1 . . . . 129 I HG2* . 17311 1 1483 . 1 1 129 129 ILE HG22 H 1 1.089 0.01 . 1 . . . . 129 I HG2* . 17311 1 1484 . 1 1 129 129 ILE HG23 H 1 1.089 0.01 . 1 . . . . 129 I HG2* . 17311 1 1485 . 1 1 129 129 ILE HD11 H 1 0.731 0.01 . 1 . . . . 129 I HD1* . 17311 1 1486 . 1 1 129 129 ILE HD12 H 1 0.731 0.01 . 1 . . . . 129 I HD1* . 17311 1 1487 . 1 1 129 129 ILE HD13 H 1 0.731 0.01 . 1 . . . . 129 I HD1* . 17311 1 1488 . 1 1 129 129 ILE CA C 13 60.550 0.02 . 1 . . . . 129 I CA . 17311 1 1489 . 1 1 129 129 ILE CG2 C 13 20.977 0.02 . 1 . . . . 129 I CG2 . 17311 1 1490 . 1 1 129 129 ILE CD1 C 13 16.011 0.02 . 1 . . . . 129 I CD1 . 17311 1 1491 . 1 1 129 129 ILE N N 15 118.281 0.05 . 1 . . . . 129 I N . 17311 1 1492 . 1 1 130 130 PRO HA H 1 4.449 0.01 . 1 . . . . 130 P HA . 17311 1 1493 . 1 1 130 130 PRO HB2 H 1 1.817 0.01 . 2 . . . . 130 P HB2 . 17311 1 1494 . 1 1 130 130 PRO HB3 H 1 2.269 0.01 . 2 . . . . 130 P HB3 . 17311 1 1495 . 1 1 130 130 PRO HD2 H 1 3.834 0.01 . 2 . . . . 130 P HD1 . 17311 1 1496 . 1 1 130 130 PRO HD3 H 1 3.584 0.01 . 2 . . . . 130 P HD2 . 17311 1 1497 . 1 1 130 130 PRO C C 13 176.139 0.02 . 1 . . . . 130 P C . 17311 1 1498 . 1 1 130 130 PRO CA C 13 64.087 0.02 . 1 . . . . 130 P CA . 17311 1 1499 . 1 1 130 130 PRO CB C 13 32.253 0.02 . 1 . . . . 130 P CB . 17311 1 1500 . 1 1 130 130 PRO CD C 13 51.211 0.02 . 1 . . . . 130 P CD . 17311 1 1501 . 1 1 131 131 LEU H H 1 7.511 0.01 . 1 . . . . 131 L HN . 17311 1 1502 . 1 1 131 131 LEU HA H 1 4.304 0.01 . 1 . . . . 131 L HA . 17311 1 1503 . 1 1 131 131 LEU HB2 H 1 0.193 0.01 . 2 . . . . 131 L HB2 . 17311 1 1504 . 1 1 131 131 LEU HB3 H 1 0.467 0.01 . 2 . . . . 131 L HB3 . 17311 1 1505 . 1 1 131 131 LEU HG H 1 1.167 0.01 . 1 . . . . 131 L HG . 17311 1 1506 . 1 1 131 131 LEU HD11 H 1 -0.102 0.01 . 1 . . . . 131 L HD1* . 17311 1 1507 . 1 1 131 131 LEU HD12 H 1 -0.102 0.01 . 1 . . . . 131 L HD1* . 17311 1 1508 . 1 1 131 131 LEU HD13 H 1 -0.102 0.01 . 1 . . . . 131 L HD1* . 17311 1 1509 . 1 1 131 131 LEU HD21 H 1 0.362 0.01 . 1 . . . . 131 L HD2* . 17311 1 1510 . 1 1 131 131 LEU HD22 H 1 0.362 0.01 . 1 . . . . 131 L HD2* . 17311 1 1511 . 1 1 131 131 LEU HD23 H 1 0.362 0.01 . 1 . . . . 131 L HD2* . 17311 1 1512 . 1 1 131 131 LEU C C 13 175.804 0.02 . 1 . . . . 131 L C . 17311 1 1513 . 1 1 131 131 LEU CA C 13 53.695 0.02 . 1 . . . . 131 L CA . 17311 1 1514 . 1 1 131 131 LEU CB C 13 45.728 0.02 . 1 . . . . 131 L CB . 17311 1 1515 . 1 1 131 131 LEU CG C 13 26.643 0.02 . 1 . . . . 131 L CG . 17311 1 1516 . 1 1 131 131 LEU CD1 C 13 27.680 0.02 . 2 . . . . 131 L CD1 . 17311 1 1517 . 1 1 131 131 LEU CD2 C 13 24.099 0.02 . 2 . . . . 131 L CD2 . 17311 1 1518 . 1 1 131 131 LEU N N 15 122.439 0.05 . 1 . . . . 131 L N . 17311 1 1519 . 1 1 132 132 ASN H H 1 8.872 0.01 . 1 . . . . 132 N HN . 17311 1 1520 . 1 1 132 132 ASN HA H 1 4.952 0.01 . 1 . . . . 132 N HA . 17311 1 1521 . 1 1 132 132 ASN HB2 H 1 2.668 0.01 . 2 . . . . 132 N HB2 . 17311 1 1522 . 1 1 132 132 ASN HB3 H 1 3.002 0.01 . 2 . . . . 132 N HB3 . 17311 1 1523 . 1 1 132 132 ASN HD21 H 1 6.915 0.01 . 2 . . . . 132 N HD21 . 17311 1 1524 . 1 1 132 132 ASN HD22 H 1 7.619 0.01 . 2 . . . . 132 N HD22 . 17311 1 1525 . 1 1 132 132 ASN C C 13 175.929 0.02 . 1 . . . . 132 N C . 17311 1 1526 . 1 1 132 132 ASN CA C 13 51.941 0.02 . 1 . . . . 132 N CA . 17311 1 1527 . 1 1 132 132 ASN CB C 13 36.718 0.02 . 1 . . . . 132 N CB . 17311 1 1528 . 1 1 132 132 ASN N N 15 119.022 0.05 . 1 . . . . 132 N N . 17311 1 1529 . 1 1 132 132 ASN ND2 N 15 112.550 0.05 . 1 . . . . 132 N ND2 . 17311 1 1530 . 1 1 133 133 TRP H H 1 7.845 0.01 . 1 . . . . 133 W HN . 17311 1 1531 . 1 1 133 133 TRP HA H 1 3.711 0.01 . 1 . . . . 133 W HA . 17311 1 1532 . 1 1 133 133 TRP HB2 H 1 2.922 0.01 . 2 . . . . 133 W HB2 . 17311 1 1533 . 1 1 133 133 TRP HB3 H 1 3.163 0.01 . 2 . . . . 133 W HB3 . 17311 1 1534 . 1 1 133 133 TRP HD1 H 1 7.378 0.01 . 1 . . . . 133 W HD1 . 17311 1 1535 . 1 1 133 133 TRP HE1 H 1 9.986 0.01 . 1 . . . . 133 W HE1 . 17311 1 1536 . 1 1 133 133 TRP HE3 H 1 5.645 0.01 . 1 . . . . 133 W HE3 . 17311 1 1537 . 1 1 133 133 TRP HZ2 H 1 7.556 0.01 . 1 . . . . 133 W HZ2 . 17311 1 1538 . 1 1 133 133 TRP HZ3 H 1 4.434 0.01 . 1 . . . . 133 W HZ3 . 17311 1 1539 . 1 1 133 133 TRP HH2 H 1 6.571 0.01 . 1 . . . . 133 W HH2 . 17311 1 1540 . 1 1 133 133 TRP C C 13 177.438 0.02 . 1 . . . . 133 W C . 17311 1 1541 . 1 1 133 133 TRP CA C 13 62.072 0.02 . 1 . . . . 133 W CA . 17311 1 1542 . 1 1 133 133 TRP CB C 13 29.300 0.02 . 1 . . . . 133 W CB . 17311 1 1543 . 1 1 133 133 TRP N N 15 123.936 0.05 . 1 . . . . 133 W N . 17311 1 1544 . 1 1 134 134 ASP H H 1 8.250 0.01 . 1 . . . . 134 D HN . 17311 1 1545 . 1 1 134 134 ASP HA H 1 4.730 0.01 . 1 . . . . 134 D HA . 17311 1 1546 . 1 1 134 134 ASP HB2 H 1 2.807 0.01 . 2 . . . . 134 D HB2 . 17311 1 1547 . 1 1 134 134 ASP C C 13 176.710 0.02 . 1 . . . . 134 D C . 17311 1 1548 . 1 1 134 134 ASP CA C 13 56.583 0.02 . 1 . . . . 134 D CA . 17311 1 1549 . 1 1 134 134 ASP CB C 13 41.567 0.02 . 1 . . . . 134 D CB . 17311 1 1550 . 1 1 134 134 ASP N N 15 115.401 0.05 . 1 . . . . 134 D N . 17311 1 1551 . 1 1 135 135 ASP H H 1 7.999 0.01 . 1 . . . . 135 D HN . 17311 1 1552 . 1 1 135 135 ASP HA H 1 4.712 0.01 . 1 . . . . 135 D HA . 17311 1 1553 . 1 1 135 135 ASP HB2 H 1 2.738 0.01 . 2 . . . . 135 D HB2 . 17311 1 1554 . 1 1 135 135 ASP HB3 H 1 2.479 0.01 . 2 . . . . 135 D HB3 . 17311 1 1555 . 1 1 135 135 ASP C C 13 174.549 0.02 . 1 . . . . 135 D C . 17311 1 1556 . 1 1 135 135 ASP CA C 13 55.492 0.02 . 1 . . . . 135 D CA . 17311 1 1557 . 1 1 135 135 ASP CB C 13 41.513 0.02 . 1 . . . . 135 D CB . 17311 1 1558 . 1 1 135 135 ASP N N 15 117.753 0.05 . 1 . . . . 135 D N . 17311 1 1559 . 1 1 136 136 PHE H H 1 8.288 0.01 . 1 . . . . 136 F HN . 17311 1 1560 . 1 1 136 136 PHE HA H 1 5.153 0.01 . 1 . . . . 136 F HA . 17311 1 1561 . 1 1 136 136 PHE HB2 H 1 3.213 0.01 . 2 . . . . 136 F HB2 . 17311 1 1562 . 1 1 136 136 PHE HB3 H 1 3.288 0.01 . 2 . . . . 136 F HB3 . 17311 1 1563 . 1 1 136 136 PHE HD1 H 1 6.903 0.01 . . . . . . 136 F HD* . 17311 1 1564 . 1 1 136 136 PHE HD2 H 1 6.903 0.01 . . . . . . 136 F HD* . 17311 1 1565 . 1 1 136 136 PHE HE1 H 1 6.818 0.01 . 3 . . . . 136 F HE* . 17311 1 1566 . 1 1 136 136 PHE HE2 H 1 6.818 0.01 . 3 . . . . 136 F HE* . 17311 1 1567 . 1 1 136 136 PHE HZ H 1 7.465 0.01 . 1 . . . . 136 F HZ . 17311 1 1568 . 1 1 136 136 PHE C C 13 173.807 0.02 . 1 . . . . 136 F C . 17311 1 1569 . 1 1 136 136 PHE CA C 13 57.940 0.02 . 1 . . . . 136 F CA . 17311 1 1570 . 1 1 136 136 PHE CB C 13 45.566 0.02 . 1 . . . . 136 F CB . 17311 1 1571 . 1 1 136 136 PHE N N 15 118.502 0.05 . 1 . . . . 136 F N . 17311 1 1572 . 1 1 137 137 THR H H 1 9.343 0.01 . 1 . . . . 137 T HN . 17311 1 1573 . 1 1 137 137 THR HA H 1 4.798 0.01 . 1 . . . . 137 T HA . 17311 1 1574 . 1 1 137 137 THR HB H 1 3.929 0.01 . 1 . . . . 137 T HB . 17311 1 1575 . 1 1 137 137 THR HG21 H 1 1.148 0.01 . 1 . . . . 137 T HG2* . 17311 1 1576 . 1 1 137 137 THR HG22 H 1 1.148 0.01 . 1 . . . . 137 T HG2* . 17311 1 1577 . 1 1 137 137 THR HG23 H 1 1.148 0.01 . 1 . . . . 137 T HG2* . 17311 1 1578 . 1 1 137 137 THR C C 13 172.962 0.02 . 1 . . . . 137 T C . 17311 1 1579 . 1 1 137 137 THR CA C 13 61.279 0.02 . 1 . . . . 137 T CA . 17311 1 1580 . 1 1 137 137 THR CB C 13 72.163 0.02 . 1 . . . . 137 T CB . 17311 1 1581 . 1 1 137 137 THR N N 15 115.255 0.05 . 1 . . . . 137 T N . 17311 1 1582 . 1 1 138 138 LYS H H 1 8.652 0.01 . 1 . . . . 138 K HN . 17311 1 1583 . 1 1 138 138 LYS HA H 1 3.552 0.01 . 1 . . . . 138 K HA . 17311 1 1584 . 1 1 138 138 LYS HB2 H 1 -0.880 0.01 . 2 . . . . 138 K HB2 . 17311 1 1585 . 1 1 138 138 LYS HB3 H 1 1.061 0.01 . 2 . . . . 138 K HB3 . 17311 1 1586 . 1 1 138 138 LYS HG2 H 1 0.536 0.01 . 2 . . . . 138 K HG2 . 17311 1 1587 . 1 1 138 138 LYS HG3 H 1 0.054 0.01 . 2 . . . . 138 K HG3 . 17311 1 1588 . 1 1 138 138 LYS HD2 H 1 1.252 0.01 . 2 . . . . 138 K HD2 . 17311 1 1589 . 1 1 138 138 LYS HD3 H 1 1.135 0.01 . 2 . . . . 138 K HD3 . 17311 1 1590 . 1 1 138 138 LYS HE2 H 1 2.597 0.01 . 2 . . . . 138 K HE2 . 17311 1 1591 . 1 1 138 138 LYS HE3 H 1 2.472 0.01 . 2 . . . . 138 K HE3 . 17311 1 1592 . 1 1 138 138 LYS C C 13 176.295 0.02 . 1 . . . . 138 K C . 17311 1 1593 . 1 1 138 138 LYS CA C 13 57.829 0.02 . 1 . . . . 138 K CA . 17311 1 1594 . 1 1 138 138 LYS CB C 13 30.331 0.02 . 1 . . . . 138 K CB . 17311 1 1595 . 1 1 138 138 LYS CG C 13 24.895 0.02 . 1 . . . . 138 K CG . 17311 1 1596 . 1 1 138 138 LYS CD C 13 29.831 0.02 . 1 . . . . 138 K CD . 17311 1 1597 . 1 1 138 138 LYS CE C 13 41.781 0.02 . 1 . . . . 138 K CE . 17311 1 1598 . 1 1 138 138 LYS N N 15 131.155 0.05 . 1 . . . . 138 K N . 17311 1 1599 . 1 1 139 139 VAL H H 1 9.176 0.01 . 1 . . . . 139 V HN . 17311 1 1600 . 1 1 139 139 VAL HA H 1 4.191 0.01 . 1 . . . . 139 V HA . 17311 1 1601 . 1 1 139 139 VAL HB H 1 2.094 0.01 . 1 . . . . 139 V HB . 17311 1 1602 . 1 1 139 139 VAL HG11 H 1 0.865 0.01 . 2 . . . . 139 V HG1* . 17311 1 1603 . 1 1 139 139 VAL HG12 H 1 0.865 0.01 . 2 . . . . 139 V HG1* . 17311 1 1604 . 1 1 139 139 VAL HG13 H 1 0.865 0.01 . 2 . . . . 139 V HG1* . 17311 1 1605 . 1 1 139 139 VAL HG21 H 1 0.865 0.01 . 2 . . . . 139 V HG2* . 17311 1 1606 . 1 1 139 139 VAL HG22 H 1 0.865 0.01 . 2 . . . . 139 V HG2* . 17311 1 1607 . 1 1 139 139 VAL HG23 H 1 0.865 0.01 . 2 . . . . 139 V HG2* . 17311 1 1608 . 1 1 139 139 VAL C C 13 176.093 0.02 . 1 . . . . 139 V C . 17311 1 1609 . 1 1 139 139 VAL CA C 13 63.150 0.02 . 1 . . . . 139 V CA . 17311 1 1610 . 1 1 139 139 VAL CB C 13 33.516 0.02 . 1 . . . . 139 V CB . 17311 1 1611 . 1 1 139 139 VAL CG1 C 13 22.118 0.02 . 2 . . . . 139 V CG1 . 17311 1 1612 . 1 1 139 139 VAL CG2 C 13 20.703 0.02 . 2 . . . . 139 V CG2 . 17311 1 1613 . 1 1 139 139 VAL N N 15 125.855 0.05 . 1 . . . . 139 V N . 17311 1 1614 . 1 1 140 140 SER H H 1 7.445 0.01 . 1 . . . . 140 S HN . 17311 1 1615 . 1 1 140 140 SER HA H 1 4.558 0.01 . 1 . . . . 140 S HA . 17311 1 1616 . 1 1 140 140 SER HB2 H 1 3.667 0.01 . 2 . . . . 140 S HB2 . 17311 1 1617 . 1 1 140 140 SER HB3 H 1 3.782 0.01 . 2 . . . . 140 S HB3 . 17311 1 1618 . 1 1 140 140 SER C C 13 172.499 0.02 . 1 . . . . 140 S C . 17311 1 1619 . 1 1 140 140 SER CA C 13 58.545 0.02 . 1 . . . . 140 S CA . 17311 1 1620 . 1 1 140 140 SER CB C 13 65.961 0.02 . 1 . . . . 140 S CB . 17311 1 1621 . 1 1 140 140 SER N N 15 113.039 0.05 . 1 . . . . 140 S N . 17311 1 1622 . 1 1 141 141 SER H H 1 8.096 0.01 . 1 . . . . 141 S HN . 17311 1 1623 . 1 1 141 141 SER HA H 1 5.274 0.01 . 1 . . . . 141 S HA . 17311 1 1624 . 1 1 141 141 SER HB2 H 1 3.393 0.01 . 2 . . . . 141 S HB2 . 17311 1 1625 . 1 1 141 141 SER HB3 H 1 3.542 0.01 . 2 . . . . 141 S HB3 . 17311 1 1626 . 1 1 141 141 SER C C 13 173.054 0.02 . 1 . . . . 141 S C . 17311 1 1627 . 1 1 141 141 SER CA C 13 58.331 0.02 . 1 . . . . 141 S CA . 17311 1 1628 . 1 1 141 141 SER CB C 13 65.336 0.02 . 1 . . . . 141 S CB . 17311 1 1629 . 1 1 141 141 SER N N 15 114.304 0.05 . 1 . . . . 141 S N . 17311 1 1630 . 1 1 142 142 ARG H H 1 8.614 0.01 . 1 . . . . 142 R HN . 17311 1 1631 . 1 1 142 142 ARG HA H 1 4.688 0.01 . 1 . . . . 142 R HA . 17311 1 1632 . 1 1 142 142 ARG HB2 H 1 1.895 0.01 . 2 . . . . 142 R HB2 . 17311 1 1633 . 1 1 142 142 ARG HB3 H 1 1.856 0.01 . 2 . . . . 142 R HB3 . 17311 1 1634 . 1 1 142 142 ARG HG2 H 1 1.521 0.01 . 2 . . . . 142 R HG2 . 17311 1 1635 . 1 1 142 142 ARG HG3 H 1 1.611 0.01 . 2 . . . . 142 R HG3 . 17311 1 1636 . 1 1 142 142 ARG HD2 H 1 3.301 0.01 . 2 . . . . 142 R HD2 . 17311 1 1637 . 1 1 142 142 ARG HD3 H 1 3.144 0.01 . 2 . . . . 142 R HD3 . 17311 1 1638 . 1 1 142 142 ARG HE H 1 7.305 0.01 . 1 . . . . 142 R HE . 17311 1 1639 . 1 1 142 142 ARG C C 13 173.934 0.02 . 1 . . . . 142 R C . 17311 1 1640 . 1 1 142 142 ARG CA C 13 56.682 0.02 . 1 . . . . 142 R CA . 17311 1 1641 . 1 1 142 142 ARG CB C 13 34.717 0.02 . 1 . . . . 142 R CB . 17311 1 1642 . 1 1 142 142 ARG CG C 13 28.515 0.02 . 1 . . . . 142 R CG . 17311 1 1643 . 1 1 142 142 ARG N N 15 126.257 0.05 . 1 . . . . 142 R N . 17311 1 1644 . 1 1 142 142 ARG NE N 15 121.894 0.05 . 1 . . . . 142 R NE . 17311 1 1645 . 1 1 143 143 THR H H 1 9.123 0.01 . 1 . . . . 143 T HN . 17311 1 1646 . 1 1 143 143 THR HA H 1 4.707 0.01 . 1 . . . . 143 T HA . 17311 1 1647 . 1 1 143 143 THR HB H 1 3.730 0.01 . 1 . . . . 143 T HB . 17311 1 1648 . 1 1 143 143 THR HG1 H 1 7.604 0.01 . 1 . . . . 143 T HG1 . 17311 1 1649 . 1 1 143 143 THR HG21 H 1 0.818 0.01 . 1 . . . . 143 T HG2* . 17311 1 1650 . 1 1 143 143 THR HG22 H 1 0.818 0.01 . 1 . . . . 143 T HG2* . 17311 1 1651 . 1 1 143 143 THR HG23 H 1 0.818 0.01 . 1 . . . . 143 T HG2* . 17311 1 1652 . 1 1 143 143 THR C C 13 173.206 0.02 . 1 . . . . 143 T C . 17311 1 1653 . 1 1 143 143 THR CA C 13 63.639 0.02 . 1 . . . . 143 T CA . 17311 1 1654 . 1 1 143 143 THR CB C 13 71.410 0.02 . 1 . . . . 143 T CB . 17311 1 1655 . 1 1 143 143 THR CG2 C 13 22.061 0.02 . 1 . . . . 143 T CG2 . 17311 1 1656 . 1 1 143 143 THR N N 15 123.734 0.05 . 1 . . . . 143 T N . 17311 1 1657 . 1 1 144 144 VAL H H 1 9.139 0.01 . 1 . . . . 144 V HN . 17311 1 1658 . 1 1 144 144 VAL HA H 1 3.922 0.01 . 1 . . . . 144 V HA . 17311 1 1659 . 1 1 144 144 VAL HB H 1 0.622 0.01 . 1 . . . . 144 V HB . 17311 1 1660 . 1 1 144 144 VAL HG11 H 1 0.798 0.01 . 2 . . . . 144 V HG1* . 17311 1 1661 . 1 1 144 144 VAL HG12 H 1 0.798 0.01 . 2 . . . . 144 V HG1* . 17311 1 1662 . 1 1 144 144 VAL HG13 H 1 0.798 0.01 . 2 . . . . 144 V HG1* . 17311 1 1663 . 1 1 144 144 VAL HG21 H 1 0.798 0.01 . 2 . . . . 144 V HG2* . 17311 1 1664 . 1 1 144 144 VAL HG22 H 1 0.798 0.01 . 2 . . . . 144 V HG2* . 17311 1 1665 . 1 1 144 144 VAL HG23 H 1 0.798 0.01 . 2 . . . . 144 V HG2* . 17311 1 1666 . 1 1 144 144 VAL C C 13 174.224 0.02 . 1 . . . . 144 V C . 17311 1 1667 . 1 1 144 144 VAL CA C 13 62.313 0.02 . 1 . . . . 144 V CA . 17311 1 1668 . 1 1 144 144 VAL CB C 13 33.629 0.02 . 1 . . . . 144 V CB . 17311 1 1669 . 1 1 144 144 VAL CG1 C 13 21.567 0.02 . 2 . . . . 144 V CG1 . 17311 1 1670 . 1 1 144 144 VAL CG2 C 13 21.567 0.02 . 2 . . . . 144 V CG2 . 17311 1 1671 . 1 1 144 144 VAL N N 15 130.575 0.05 . 1 . . . . 144 V N . 17311 1 1672 . 1 1 145 145 GLU H H 1 8.546 0.01 . 1 . . . . 145 E HN . 17311 1 1673 . 1 1 145 145 GLU HA H 1 4.405 0.01 . 1 . . . . 145 E HA . 17311 1 1674 . 1 1 145 145 GLU HB2 H 1 1.790 0.01 . 2 . . . . 145 E HB2 . 17311 1 1675 . 1 1 145 145 GLU HG2 H 1 2.170 0.01 . 2 . . . . 145 E HG2 . 17311 1 1676 . 1 1 145 145 GLU HG3 H 1 2.041 0.01 . 2 . . . . 145 E HG3 . 17311 1 1677 . 1 1 145 145 GLU C C 13 175.536 0.02 . 1 . . . . 145 E C . 17311 1 1678 . 1 1 145 145 GLU CA C 13 56.868 0.02 . 1 . . . . 145 E CA . 17311 1 1679 . 1 1 145 145 GLU CB C 13 31.366 0.02 . 1 . . . . 145 E CB . 17311 1 1680 . 1 1 145 145 GLU N N 15 126.259 0.05 . 1 . . . . 145 E N . 17311 1 1681 . 1 1 146 146 ASP H H 1 8.173 0.01 . 1 . . . . 146 D HN . 17311 1 1682 . 1 1 146 146 ASP HA H 1 4.815 0.01 . 1 . . . . 146 D HA . 17311 1 1683 . 1 1 146 146 ASP HB2 H 1 1.996 0.01 . 2 . . . . 146 D HB2 . 17311 1 1684 . 1 1 146 146 ASP HB3 H 1 3.058 0.01 . 2 . . . . 146 D HB3 . 17311 1 1685 . 1 1 146 146 ASP C C 13 174.275 0.02 . 1 . . . . 146 D C . 17311 1 1686 . 1 1 146 146 ASP CA C 13 53.534 0.02 . 1 . . . . 146 D CA . 17311 1 1687 . 1 1 146 146 ASP CB C 13 47.535 0.02 . 1 . . . . 146 D CB . 17311 1 1688 . 1 1 146 146 ASP N N 15 125.806 0.05 . 1 . . . . 146 D N . 17311 1 1689 . 1 1 147 147 THR H H 1 7.910 0.01 . 1 . . . . 147 T HN . 17311 1 1690 . 1 1 147 147 THR HA H 1 3.836 0.01 . 1 . . . . 147 T HA . 17311 1 1691 . 1 1 147 147 THR HB H 1 4.088 0.01 . 1 . . . . 147 T HB . 17311 1 1692 . 1 1 147 147 THR HG21 H 1 1.226 0.01 . 1 . . . . 147 T HG2* . 17311 1 1693 . 1 1 147 147 THR HG22 H 1 1.226 0.01 . 1 . . . . 147 T HG2* . 17311 1 1694 . 1 1 147 147 THR HG23 H 1 1.226 0.01 . 1 . . . . 147 T HG2* . 17311 1 1695 . 1 1 147 147 THR C C 13 175.453 0.02 . 1 . . . . 147 T C . 17311 1 1696 . 1 1 147 147 THR CA C 13 65.829 0.02 . 1 . . . . 147 T CA . 17311 1 1697 . 1 1 147 147 THR CB C 13 69.557 0.02 . 1 . . . . 147 T CB . 17311 1 1698 . 1 1 147 147 THR CG2 C 13 22.740 0.02 . 1 . . . . 147 T CG2 . 17311 1 1699 . 1 1 147 147 THR N N 15 117.972 0.05 . 1 . . . . 147 T N . 17311 1 1700 . 1 1 148 148 ASN H H 1 9.869 0.01 . 1 . . . . 148 N HN . 17311 1 1701 . 1 1 148 148 ASN HA H 1 5.071 0.01 . 1 . . . . 148 N HA . 17311 1 1702 . 1 1 148 148 ASN HB2 H 1 2.778 0.01 . 2 . . . . 148 N HB2 . 17311 1 1703 . 1 1 148 148 ASN HB3 H 1 3.335 0.01 . 2 . . . . 148 N HB3 . 17311 1 1704 . 1 1 148 148 ASN HD21 H 1 7.237 0.01 . 2 . . . . 148 N HD21 . 17311 1 1705 . 1 1 148 148 ASN HD22 H 1 7.921 0.01 . 2 . . . . 148 N HD22 . 17311 1 1706 . 1 1 148 148 ASN CA C 13 50.164 0.02 . 1 . . . . 148 N CA . 17311 1 1707 . 1 1 148 148 ASN CB C 13 39.057 0.02 . 1 . . . . 148 N CB . 17311 1 1708 . 1 1 148 148 ASN N N 15 122.437 0.05 . 1 . . . . 148 N N . 17311 1 1709 . 1 1 148 148 ASN ND2 N 15 110.680 0.05 . 1 . . . . 148 N ND2 . 17311 1 1710 . 1 1 149 149 PRO HA H 1 4.358 0.01 . 1 . . . . 149 P HA . 17311 1 1711 . 1 1 149 149 PRO HB2 H 1 1.926 0.01 . 2 . . . . 149 P HB2 . 17311 1 1712 . 1 1 149 149 PRO HG2 H 1 2.007 0.01 . 2 . . . . 149 P HG2 . 17311 1 1713 . 1 1 149 149 PRO HG3 H 1 2.368 0.01 . 2 . . . . 149 P HG3 . 17311 1 1714 . 1 1 149 149 PRO HD2 H 1 4.111 0.01 . 2 . . . . 149 P HD1 . 17311 1 1715 . 1 1 149 149 PRO HD3 H 1 3.914 0.01 . 2 . . . . 149 P HD2 . 17311 1 1716 . 1 1 149 149 PRO C C 13 178.904 0.02 . 1 . . . . 149 P C . 17311 1 1717 . 1 1 149 149 PRO CA C 13 65.079 0.02 . 1 . . . . 149 P CA . 17311 1 1718 . 1 1 149 149 PRO CB C 13 32.757 0.02 . 1 . . . . 149 P CB . 17311 1 1719 . 1 1 149 149 PRO CD C 13 51.829 0.02 . 1 . . . . 149 P CD . 17311 1 1720 . 1 1 150 150 ALA H H 1 7.667 0.01 . 1 . . . . 150 A HN . 17311 1 1721 . 1 1 150 150 ALA HA H 1 3.895 0.01 . 1 . . . . 150 A HA . 17311 1 1722 . 1 1 150 150 ALA HB1 H 1 1.333 0.01 . 1 . . . . 150 A HB* . 17311 1 1723 . 1 1 150 150 ALA HB2 H 1 1.333 0.01 . 1 . . . . 150 A HB* . 17311 1 1724 . 1 1 150 150 ALA HB3 H 1 1.333 0.01 . 1 . . . . 150 A HB* . 17311 1 1725 . 1 1 150 150 ALA C C 13 177.698 0.02 . 1 . . . . 150 A C . 17311 1 1726 . 1 1 150 150 ALA CA C 13 54.737 0.02 . 1 . . . . 150 A CA . 17311 1 1727 . 1 1 150 150 ALA CB C 13 20.139 0.02 . 1 . . . . 150 A CB . 17311 1 1728 . 1 1 150 150 ALA N N 15 119.171 0.05 . 1 . . . . 150 A N . 17311 1 1729 . 1 1 151 151 LEU H H 1 8.090 0.01 . 1 . . . . 151 L HN . 17311 1 1730 . 1 1 151 151 LEU HA H 1 4.308 0.01 . 1 . . . . 151 L HA . 17311 1 1731 . 1 1 151 151 LEU HB2 H 1 1.924 0.01 . 2 . . . . 151 L HB2 . 17311 1 1732 . 1 1 151 151 LEU HB3 H 1 1.570 0.01 . 2 . . . . 151 L HB3 . 17311 1 1733 . 1 1 151 151 LEU HD11 H 1 1.077 0.01 . 2 . . . . 151 L HD1* . 17311 1 1734 . 1 1 151 151 LEU HD12 H 1 1.077 0.01 . 2 . . . . 151 L HD1* . 17311 1 1735 . 1 1 151 151 LEU HD13 H 1 1.077 0.01 . 2 . . . . 151 L HD1* . 17311 1 1736 . 1 1 151 151 LEU HD21 H 1 0.806 0.01 . 2 . . . . 151 L HD2* . 17311 1 1737 . 1 1 151 151 LEU HD22 H 1 0.806 0.01 . 2 . . . . 151 L HD2* . 17311 1 1738 . 1 1 151 151 LEU HD23 H 1 0.806 0.01 . 2 . . . . 151 L HD2* . 17311 1 1739 . 1 1 151 151 LEU C C 13 178.486 0.02 . 1 . . . . 151 L C . 17311 1 1740 . 1 1 151 151 LEU CA C 13 54.246 0.02 . 1 . . . . 151 L CA . 17311 1 1741 . 1 1 151 151 LEU CB C 13 41.973 0.02 . 1 . . . . 151 L CB . 17311 1 1742 . 1 1 151 151 LEU CD1 C 13 26.597 0.02 . 2 . . . . 151 L CD1 . 17311 1 1743 . 1 1 151 151 LEU CD2 C 13 23.767 0.02 . 2 . . . . 151 L CD2 . 17311 1 1744 . 1 1 151 151 LEU N N 15 111.957 0.05 . 1 . . . . 151 L N . 17311 1 1745 . 1 1 152 152 THR H H 1 7.345 0.01 . 1 . . . . 152 T HN . 17311 1 1746 . 1 1 152 152 THR HA H 1 4.192 0.01 . 1 . . . . 152 T HA . 17311 1 1747 . 1 1 152 152 THR HB H 1 4.117 0.01 . 1 . . . . 152 T HB . 17311 1 1748 . 1 1 152 152 THR HG1 H 1 5.682 0.01 . 1 . . . . 152 T HG1 . 17311 1 1749 . 1 1 152 152 THR HG21 H 1 1.059 0.01 . 1 . . . . 152 T HG2* . 17311 1 1750 . 1 1 152 152 THR HG22 H 1 1.059 0.01 . 1 . . . . 152 T HG2* . 17311 1 1751 . 1 1 152 152 THR HG23 H 1 1.059 0.01 . 1 . . . . 152 T HG2* . 17311 1 1752 . 1 1 152 152 THR C C 13 172.414 0.02 . 1 . . . . 152 T C . 17311 1 1753 . 1 1 152 152 THR CA C 13 65.595 0.02 . 1 . . . . 152 T CA . 17311 1 1754 . 1 1 152 152 THR CB C 13 69.995 0.02 . 1 . . . . 152 T CB . 17311 1 1755 . 1 1 152 152 THR CG2 C 13 23.151 0.02 . 1 . . . . 152 T CG2 . 17311 1 1756 . 1 1 152 152 THR N N 15 124.375 0.05 . 1 . . . . 152 T N . 17311 1 1757 . 1 1 153 153 HIS H H 1 8.603 0.01 . 1 . . . . 153 H HN . 17311 1 1758 . 1 1 153 153 HIS HA H 1 5.683 0.01 . 1 . . . . 153 H HA . 17311 1 1759 . 1 1 153 153 HIS HB2 H 1 2.117 0.01 . 2 . . . . 153 H HB2 . 17311 1 1760 . 1 1 153 153 HIS HB3 H 1 2.572 0.01 . 2 . . . . 153 H HB3 . 17311 1 1761 . 1 1 153 153 HIS HD2 H 1 5.997 0.01 . 1 . . . . 153 H HD2 . 17311 1 1762 . 1 1 153 153 HIS HE1 H 1 9.109 0.01 . 1 . . . . 153 H HE1 . 17311 1 1763 . 1 1 153 153 HIS C C 13 171.595 0.02 . 1 . . . . 153 H C . 17311 1 1764 . 1 1 153 153 HIS CA C 13 53.028 0.02 . 1 . . . . 153 H CA . 17311 1 1765 . 1 1 153 153 HIS CE1 C 13 138.547 0.02 . 1 . . . . 153 H CE1 . 17311 1 1766 . 1 1 153 153 HIS N N 15 120.434 0.05 . 1 . . . . 153 H N . 17311 1 1767 . 1 1 154 154 THR H H 1 8.596 0.01 . 1 . . . . 154 T HN . 17311 1 1768 . 1 1 154 154 THR HA H 1 4.919 0.01 . 1 . . . . 154 T HA . 17311 1 1769 . 1 1 154 154 THR HB H 1 3.675 0.01 . 1 . . . . 154 T HB . 17311 1 1770 . 1 1 154 154 THR HG21 H 1 1.000 0.01 . 1 . . . . 154 T HG2* . 17311 1 1771 . 1 1 154 154 THR HG22 H 1 1.000 0.01 . 1 . . . . 154 T HG2* . 17311 1 1772 . 1 1 154 154 THR HG23 H 1 1.000 0.01 . 1 . . . . 154 T HG2* . 17311 1 1773 . 1 1 154 154 THR C C 13 173.518 0.02 . 1 . . . . 154 T C . 17311 1 1774 . 1 1 154 154 THR CA C 13 61.123 0.02 . 1 . . . . 154 T CA . 17311 1 1775 . 1 1 154 154 THR CB C 13 72.234 0.02 . 1 . . . . 154 T CB . 17311 1 1776 . 1 1 154 154 THR CG2 C 13 22.987 0.02 . 1 . . . . 154 T CG2 . 17311 1 1777 . 1 1 154 154 THR N N 15 117.553 0.05 . 1 . . . . 154 T N . 17311 1 1778 . 1 1 155 155 TYR H H 1 9.149 0.01 . 1 . . . . 155 Y HN . 17311 1 1779 . 1 1 155 155 TYR HA H 1 5.157 0.01 . 1 . . . . 155 Y HA . 17311 1 1780 . 1 1 155 155 TYR HB2 H 1 2.656 0.01 . 2 . . . . 155 Y HB2 . 17311 1 1781 . 1 1 155 155 TYR HB3 H 1 3.058 0.01 . 2 . . . . 155 Y HB3 . 17311 1 1782 . 1 1 155 155 TYR HD1 H 1 6.702 0.01 . 3 . . . . 155 Y HD* . 17311 1 1783 . 1 1 155 155 TYR HD2 H 1 6.702 0.01 . 3 . . . . 155 Y HD* . 17311 1 1784 . 1 1 155 155 TYR HE1 H 1 6.128 0.01 . 3 . . . . 155 Y HE* . 17311 1 1785 . 1 1 155 155 TYR HE2 H 1 6.128 0.01 . 3 . . . . 155 Y HE* . 17311 1 1786 . 1 1 155 155 TYR C C 13 176.693 0.02 . 1 . . . . 155 Y C . 17311 1 1787 . 1 1 155 155 TYR CA C 13 57.210 0.02 . 1 . . . . 155 Y CA . 17311 1 1788 . 1 1 155 155 TYR CB C 13 39.813 0.02 . 1 . . . . 155 Y CB . 17311 1 1789 . 1 1 155 155 TYR CD1 C 13 133.982 0.02 . 3 . . . . 155 Y CD* . 17311 1 1790 . 1 1 155 155 TYR CD2 C 13 133.982 0.02 . 3 . . . . 155 Y CD* . 17311 1 1791 . 1 1 155 155 TYR CE1 C 13 118.487 0.02 . 3 . . . . 155 Y CE* . 17311 1 1792 . 1 1 155 155 TYR CE2 C 13 118.487 0.02 . 3 . . . . 155 Y CE* . 17311 1 1793 . 1 1 155 155 TYR N N 15 126.264 0.05 . 1 . . . . 155 Y N . 17311 1 1794 . 1 1 156 156 GLU H H 1 9.886 0.01 . 1 . . . . 156 E HN . 17311 1 1795 . 1 1 156 156 GLU HA H 1 5.291 0.01 . 1 . . . . 156 E HA . 17311 1 1796 . 1 1 156 156 GLU HB2 H 1 1.981 0.01 . 2 . . . . 156 E HB2 . 17311 1 1797 . 1 1 156 156 GLU HB3 H 1 2.350 0.01 . 2 . . . . 156 E HB3 . 17311 1 1798 . 1 1 156 156 GLU HG2 H 1 2.230 0.01 . 2 . . . . 156 E HG2 . 17311 1 1799 . 1 1 156 156 GLU HG3 H 1 2.079 0.01 . 2 . . . . 156 E HG3 . 17311 1 1800 . 1 1 156 156 GLU C C 13 176.441 0.02 . 1 . . . . 156 E C . 17311 1 1801 . 1 1 156 156 GLU CA C 13 54.790 0.02 . 1 . . . . 156 E CA . 17311 1 1802 . 1 1 156 156 GLU CB C 13 34.994 0.02 . 1 . . . . 156 E CB . 17311 1 1803 . 1 1 156 156 GLU CG C 13 36.761 0.02 . 1 . . . . 156 E CG . 17311 1 1804 . 1 1 156 156 GLU N N 15 124.234 0.05 . 1 . . . . 156 E N . 17311 1 1805 . 1 1 157 157 VAL H H 1 7.759 0.01 . 1 . . . . 157 V HN . 17311 1 1806 . 1 1 157 157 VAL HA H 1 5.228 0.01 . 1 . . . . 157 V HA . 17311 1 1807 . 1 1 157 157 VAL HB H 1 1.923 0.01 . 1 . . . . 157 V HB . 17311 1 1808 . 1 1 157 157 VAL HG11 H 1 0.881 0.01 . 2 . . . . 157 V HG1* . 17311 1 1809 . 1 1 157 157 VAL HG12 H 1 0.881 0.01 . 2 . . . . 157 V HG1* . 17311 1 1810 . 1 1 157 157 VAL HG13 H 1 0.881 0.01 . 2 . . . . 157 V HG1* . 17311 1 1811 . 1 1 157 157 VAL HG21 H 1 0.881 0.01 . 2 . . . . 157 V HG2* . 17311 1 1812 . 1 1 157 157 VAL HG22 H 1 0.881 0.01 . 2 . . . . 157 V HG2* . 17311 1 1813 . 1 1 157 157 VAL HG23 H 1 0.881 0.01 . 2 . . . . 157 V HG2* . 17311 1 1814 . 1 1 157 157 VAL C C 13 173.665 0.02 . 1 . . . . 157 V C . 17311 1 1815 . 1 1 157 157 VAL CA C 13 62.551 0.02 . 1 . . . . 157 V CA . 17311 1 1816 . 1 1 157 157 VAL CB C 13 34.702 0.02 . 1 . . . . 157 V CB . 17311 1 1817 . 1 1 157 157 VAL CG1 C 13 21.346 0.02 . 2 . . . . 157 V CG1 . 17311 1 1818 . 1 1 157 157 VAL CG2 C 13 21.346 0.02 . 2 . . . . 157 V CG2 . 17311 1 1819 . 1 1 157 157 VAL N N 15 121.925 0.05 . 1 . . . . 157 V N . 17311 1 1820 . 1 1 158 158 TRP H H 1 9.786 0.01 . 1 . . . . 158 W HN . 17311 1 1821 . 1 1 158 158 TRP HA H 1 5.869 0.01 . 1 . . . . 158 W HA . 17311 1 1822 . 1 1 158 158 TRP HB2 H 1 3.375 0.01 . 2 . . . . 158 W HB2 . 17311 1 1823 . 1 1 158 158 TRP HB3 H 1 3.017 0.01 . 2 . . . . 158 W HB3 . 17311 1 1824 . 1 1 158 158 TRP HD1 H 1 7.036 0.01 . 1 . . . . 158 W HD1 . 17311 1 1825 . 1 1 158 158 TRP HE1 H 1 9.244 0.01 . 1 . . . . 158 W HE1 . 17311 1 1826 . 1 1 158 158 TRP HE3 H 1 7.441 0.01 . 1 . . . . 158 W HE3 . 17311 1 1827 . 1 1 158 158 TRP HZ2 H 1 7.255 0.01 . 1 . . . . 158 W HZ2 . 17311 1 1828 . 1 1 158 158 TRP C C 13 175.999 0.02 . 1 . . . . 158 W C . 17311 1 1829 . 1 1 158 158 TRP CA C 13 55.465 0.02 . 1 . . . . 158 W CA . 17311 1 1830 . 1 1 158 158 TRP CB C 13 32.185 0.02 . 1 . . . . 158 W CB . 17311 1 1831 . 1 1 158 158 TRP N N 15 127.181 0.05 . 1 . . . . 158 W N . 17311 1 1832 . 1 1 159 159 GLN H H 1 9.483 0.01 . 1 . . . . 159 Q HN . 17311 1 1833 . 1 1 159 159 GLN HA H 1 5.567 0.01 . 1 . . . . 159 Q HA . 17311 1 1834 . 1 1 159 159 GLN HB2 H 1 2.162 0.01 . 2 . . . . 159 Q HB2 . 17311 1 1835 . 1 1 159 159 GLN HB3 H 1 2.020 0.01 . 2 . . . . 159 Q HB3 . 17311 1 1836 . 1 1 159 159 GLN HG2 H 1 2.499 0.01 . 2 . . . . 159 Q HG2 . 17311 1 1837 . 1 1 159 159 GLN HG3 H 1 2.416 0.01 . 2 . . . . 159 Q HG3 . 17311 1 1838 . 1 1 159 159 GLN HE21 H 1 6.781 0.01 . 2 . . . . 159 Q HE21 . 17311 1 1839 . 1 1 159 159 GLN HE22 H 1 7.593 0.01 . 2 . . . . 159 Q HE22 . 17311 1 1840 . 1 1 159 159 GLN C C 13 175.904 0.02 . 1 . . . . 159 Q C . 17311 1 1841 . 1 1 159 159 GLN CA C 13 54.737 0.02 . 1 . . . . 159 Q CA . 17311 1 1842 . 1 1 159 159 GLN CB C 13 33.444 0.02 . 1 . . . . 159 Q CB . 17311 1 1843 . 1 1 159 159 GLN N N 15 120.252 0.05 . 1 . . . . 159 Q N . 17311 1 1844 . 1 1 159 159 GLN NE2 N 15 111.465 0.05 . 1 . . . . 159 Q NE2 . 17311 1 1845 . 1 1 160 160 LYS H H 1 8.886 0.01 . 1 . . . . 160 K HN . 17311 1 1846 . 1 1 160 160 LYS HA H 1 3.697 0.01 . 1 . . . . 160 K HA . 17311 1 1847 . 1 1 160 160 LYS HB2 H 1 1.506 0.01 . 2 . . . . 160 K HB2 . 17311 1 1848 . 1 1 160 160 LYS HB3 H 1 1.766 0.01 . 2 . . . . 160 K HB3 . 17311 1 1849 . 1 1 160 160 LYS HG2 H 1 1.346 0.01 . 2 . . . . 160 K HG2 . 17311 1 1850 . 1 1 160 160 LYS C C 13 176.807 0.02 . 1 . . . . 160 K C . 17311 1 1851 . 1 1 160 160 LYS CA C 13 58.365 0.02 . 1 . . . . 160 K CA . 17311 1 1852 . 1 1 160 160 LYS CB C 13 33.548 0.02 . 1 . . . . 160 K CB . 17311 1 1853 . 1 1 160 160 LYS N N 15 127.478 0.05 . 1 . . . . 160 K N . 17311 1 1854 . 1 1 161 161 LYS H H 1 8.556 0.01 . 1 . . . . 161 K HN . 17311 1 1855 . 1 1 161 161 LYS HA H 1 4.069 0.01 . 1 . . . . 161 K HA . 17311 1 1856 . 1 1 161 161 LYS HB2 H 1 1.776 0.01 . 2 . . . . 161 K HB2 . 17311 1 1857 . 1 1 161 161 LYS HB3 H 1 1.549 0.01 . 2 . . . . 161 K HB3 . 17311 1 1858 . 1 1 161 161 LYS HG3 H 1 1.379 0.01 . 2 . . . . 161 K HG3 . 17311 1 1859 . 1 1 161 161 LYS HD3 H 1 1.159 0.01 . 2 . . . . 161 K HD3 . 17311 1 1860 . 1 1 161 161 LYS C C 13 175.496 0.02 . 1 . . . . 161 K C . 17311 1 1861 . 1 1 161 161 LYS CA C 13 58.441 0.02 . 1 . . . . 161 K CA . 17311 1 1862 . 1 1 161 161 LYS CB C 13 34.011 0.02 . 1 . . . . 161 K CB . 17311 1 1863 . 1 1 161 161 LYS N N 15 127.159 0.05 . 1 . . . . 161 K N . 17311 1 1864 . 1 1 162 162 ALA H H 1 7.985 0.01 . 1 . . . . 162 A HN . 17311 1 1865 . 1 1 162 162 ALA HA H 1 4.078 0.01 . 1 . . . . 162 A HA . 17311 1 1866 . 1 1 162 162 ALA HB1 H 1 1.271 0.01 . 1 . . . . 162 A HB* . 17311 1 1867 . 1 1 162 162 ALA HB2 H 1 1.271 0.01 . 1 . . . . 162 A HB* . 17311 1 1868 . 1 1 162 162 ALA HB3 H 1 1.271 0.01 . 1 . . . . 162 A HB* . 17311 1 1869 . 1 1 162 162 ALA CA C 13 54.460 0.02 . 1 . . . . 162 A CA . 17311 1 1870 . 1 1 162 162 ALA CB C 13 21.168 0.02 . 1 . . . . 162 A CB . 17311 1 1871 . 1 1 162 162 ALA N N 15 131.110 0.05 . 1 . . . . 162 A N . 17311 1 1872 . 2 2 1 1 NDP HOA2 H 1 7.332 0.021 . 1 . . . . 2 NDP AH2 . 17311 1 1873 . 2 2 1 1 NDP H61A H 1 7.917 0.005 . 1 . . . . 2 NDP AH61 . 17311 1 1874 . 2 2 1 1 NDP H62A H 1 8.082 0.010 . 1 . . . . 2 NDP AH62 . 17311 1 1875 . 2 2 1 1 NDP H8A H 1 7.968 0.012 . 1 . . . . 2 NDP AH8 . 17311 1 1876 . 2 2 1 1 NDP H2B H 1 6.707 0.010 . 1 . . . . 2 NDP AH1* . 17311 1 1877 . 2 2 1 1 NDP H1B H 1 6.707 0.010 . 1 . . . . 2 NDP AH1* . 17311 1 1878 . 2 2 1 1 NDP H2A H 1 4.569 0.006 . 1 . . . . 2 NDP AH2* . 17311 1 1879 . 2 2 1 1 NDP HO3A H 1 4.511 0.019 . 1 . . . . 2 NDP AH3* . 17311 1 1880 . 2 2 1 1 NDP H4B H 1 4.160 0.001 . 1 . . . . 2 NDP AH4* . 17311 1 1881 . 2 2 1 1 NDP H51A H 1 4.208 0.000 . 1 . . . . 2 NDP AH51 . 17311 1 1882 . 2 2 1 1 NDP H52A H 1 4.058 0.032 . 1 . . . . 2 NDP AH52 . 17311 1 1883 . 2 2 1 1 NDP H2N H 1 7.353 0.013 . 1 . . . . 2 NDP NH2 . 17311 1 1884 . 2 2 1 1 NDP H41N H 1 3.389 0.002 . 1 . . . . 2 NDP NH41 . 17311 1 1885 . 2 2 1 1 NDP H42N H 1 3.528 0.003 . 1 . . . . 2 NDP NH42 . 17311 1 1886 . 2 2 1 1 NDP H5N H 1 5.724 0.017 . 1 . . . . 2 NDP NH5 . 17311 1 1887 . 2 2 1 1 NDP H6N H 1 6.689 0.010 . 1 . . . . 2 NDP NH6 . 17311 1 1888 . 2 2 1 1 NDP H71N H 1 8.766 0.017 . 1 . . . . 2 NDP NH71 . 17311 1 1889 . 2 2 1 1 NDP H72N H 1 8.182 0.017 . 1 . . . . 2 NDP NH72 . 17311 1 1890 . 2 2 1 1 NDP H1D H 1 4.521 0.012 . 1 . . . . 2 NDP NH1* . 17311 1 1891 . 2 2 1 1 NDP H21N H 1 4.434 0.000 . 1 . . . . 2 NDP NH2* . 17311 1 1892 . 2 2 1 1 NDP HO3N H 1 4.444 0.001 . 1 . . . . 2 NDP NH3* . 17311 1 1893 . 2 2 1 1 NDP H4D H 1 3.717 0.000 . 1 . . . . 2 NDP NH4* . 17311 1 1894 . 2 2 1 1 NDP H3D H 1 3.717 0.000 . 1 . . . . 2 NDP NH4* . 17311 1 1895 . 2 2 1 1 NDP H51N H 1 4.019 0.009 . 1 . . . . 2 NDP NH5* . 17311 1 1896 . 2 2 1 1 NDP H52N H 1 4.019 0.009 . 1 . . . . 2 NDP NH5* . 17311 1 stop_ save_