data_17125 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17125 _Entry.Title ; SOLUTION STRUCTURE OF LACTOBACILLUS CASEI DIHYDROFOLATE REDUCTASE APO-FORM, 25 CONFORMERS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-12 _Entry.Accession_date 2010-08-12 _Entry.Last_release_date 2011-05-18 _Entry.Original_release_date 2011-05-18 _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. . 17125 2 Berry Birdsall . . . 17125 3 James Feeney . . . 17125 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17125 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID antifolates . 17125 'co-operative binding' . 17125 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17125 H_exch_protection_factors 1 17125 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 564 17125 '15N chemical shifts' 152 17125 '1H chemical shifts' 1032 17125 'H exchange protection factors' 54 17125 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-05-18 2010-08-12 original author . 17125 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1LUD 'SOLUTION STRUCTURE OF L.CASEI DIHYDROFOLATE REDUCTASE COMPLEXED WITH TRIMETHOPRIM AND NADPH' 17125 PDB 1YHO 'SOLUTION STRUCTURE OF HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH TRIMETHOPRIM AND NADPH' 17125 PDB 2HM9 'SOLUTION STRUCTURE OF L.CASEI DIHYDROFOLATE REDUCTASE COMPLEXED WITH TRIMETHOPRIM' 17125 PDB 2HQP 'SOLUTION STRUCTURE OF L.CASEI DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH' 17125 PDB 2L28 'BMRB Entry Tracking System' 17125 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17125 _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 . . . 17125 1 2 Berry Birdsall . . . 17125 1 3 Nadezhda Kovalevskaya . V. . 17125 1 4 Yegor Smurnyy . D. . 17125 1 5 Emna 'Navarro Peran' . M. . 17125 1 6 Vladimir Polshakov . I. . 17125 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17125 _Assembly.ID 1 _Assembly.Name 'apo DHFR' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 'apo DHFR' 1 $DHFR A . yes native no no . . . 17125 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 17125 _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 A _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 man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18331.770 _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 17310 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17125 1 2 no BMRB 17311 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17125 1 3 no BMRB 3524 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17125 1 4 no BMRB 3525 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17125 1 5 no BMRB 4262 . "DIHYDROFOLATE REDUCTASE" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17125 1 6 no PDB 1AO8 . "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 17125 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 . . . . 17125 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 . . . . 17125 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 . . . . 17125 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 . . . . 17125 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 . . . . 17125 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 . . . . 17125 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 . . . . 17125 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 . . . . 17125 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 . . . . 17125 1 16 no DBJ BAI41869 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 17125 1 17 no EMBL CAR87293 . "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 17125 1 18 no EMBL CAR90253 . "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17125 1 19 no EMBL CDN23977 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17125 1 20 no GB AAA25237 . "dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17125 1 21 no GB AER64174 . "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17125 1 22 no GB AGP71178 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 17125 1 23 no GB AGP74091 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17125 1 24 no GB EDY98474 . "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 17125 1 25 no PRF 0309272A . reductase,dihydrofolate . . . . . 100.00 162 98.77 99.38 1.16e-112 . . . . 17125 1 26 no PRF 1107232A . reductase,dihydrofolate . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17125 1 27 no REF WP_005686414 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 17125 1 28 no REF WP_005689288 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17125 1 29 no REF WP_014569635 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 17125 1 30 no REF WP_033573062 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 1.03e-112 . . . . 17125 1 31 no REF WP_047676754 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 4.77e-113 . . . . 17125 1 32 no SP P00381 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 17125 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 . 17125 1 2 . ALA . 17125 1 3 . PHE . 17125 1 4 . LEU . 17125 1 5 . TRP . 17125 1 6 . ALA . 17125 1 7 . GLN . 17125 1 8 . ASP . 17125 1 9 . ARG . 17125 1 10 . ASP . 17125 1 11 . GLY . 17125 1 12 . LEU . 17125 1 13 . ILE . 17125 1 14 . GLY . 17125 1 15 . LYS . 17125 1 16 . ASP . 17125 1 17 . GLY . 17125 1 18 . HIS . 17125 1 19 . LEU . 17125 1 20 . PRO . 17125 1 21 . TRP . 17125 1 22 . HIS . 17125 1 23 . LEU . 17125 1 24 . PRO . 17125 1 25 . ASP . 17125 1 26 . ASP . 17125 1 27 . LEU . 17125 1 28 . HIS . 17125 1 29 . TYR . 17125 1 30 . PHE . 17125 1 31 . ARG . 17125 1 32 . ALA . 17125 1 33 . GLN . 17125 1 34 . THR . 17125 1 35 . VAL . 17125 1 36 . GLY . 17125 1 37 . LYS . 17125 1 38 . ILE . 17125 1 39 . MET . 17125 1 40 . VAL . 17125 1 41 . VAL . 17125 1 42 . GLY . 17125 1 43 . ARG . 17125 1 44 . ARG . 17125 1 45 . THR . 17125 1 46 . TYR . 17125 1 47 . GLU . 17125 1 48 . SER . 17125 1 49 . PHE . 17125 1 50 . PRO . 17125 1 51 . LYS . 17125 1 52 . ARG . 17125 1 53 . PRO . 17125 1 54 . LEU . 17125 1 55 . PRO . 17125 1 56 . GLU . 17125 1 57 . ARG . 17125 1 58 . THR . 17125 1 59 . ASN . 17125 1 60 . VAL . 17125 1 61 . VAL . 17125 1 62 . LEU . 17125 1 63 . THR . 17125 1 64 . HIS . 17125 1 65 . GLN . 17125 1 66 . GLU . 17125 1 67 . ASP . 17125 1 68 . TYR . 17125 1 69 . GLN . 17125 1 70 . ALA . 17125 1 71 . GLN . 17125 1 72 . GLY . 17125 1 73 . ALA . 17125 1 74 . VAL . 17125 1 75 . VAL . 17125 1 76 . VAL . 17125 1 77 . HIS . 17125 1 78 . ASP . 17125 1 79 . VAL . 17125 1 80 . ALA . 17125 1 81 . ALA . 17125 1 82 . VAL . 17125 1 83 . PHE . 17125 1 84 . ALA . 17125 1 85 . TYR . 17125 1 86 . ALA . 17125 1 87 . LYS . 17125 1 88 . GLN . 17125 1 89 . HIS . 17125 1 90 . PRO . 17125 1 91 . ASP . 17125 1 92 . GLN . 17125 1 93 . GLU . 17125 1 94 . LEU . 17125 1 95 . VAL . 17125 1 96 . ILE . 17125 1 97 . ALA . 17125 1 98 . GLY . 17125 1 99 . GLY . 17125 1 100 . ALA . 17125 1 101 . GLN . 17125 1 102 . ILE . 17125 1 103 . PHE . 17125 1 104 . THR . 17125 1 105 . ALA . 17125 1 106 . PHE . 17125 1 107 . LYS . 17125 1 108 . ASP . 17125 1 109 . ASP . 17125 1 110 . VAL . 17125 1 111 . ASP . 17125 1 112 . THR . 17125 1 113 . LEU . 17125 1 114 . LEU . 17125 1 115 . VAL . 17125 1 116 . THR . 17125 1 117 . ARG . 17125 1 118 . LEU . 17125 1 119 . ALA . 17125 1 120 . GLY . 17125 1 121 . SER . 17125 1 122 . PHE . 17125 1 123 . GLU . 17125 1 124 . GLY . 17125 1 125 . ASP . 17125 1 126 . THR . 17125 1 127 . LYS . 17125 1 128 . MET . 17125 1 129 . ILE . 17125 1 130 . PRO . 17125 1 131 . LEU . 17125 1 132 . ASN . 17125 1 133 . TRP . 17125 1 134 . ASP . 17125 1 135 . ASP . 17125 1 136 . PHE . 17125 1 137 . THR . 17125 1 138 . LYS . 17125 1 139 . VAL . 17125 1 140 . SER . 17125 1 141 . SER . 17125 1 142 . ARG . 17125 1 143 . THR . 17125 1 144 . VAL . 17125 1 145 . GLU . 17125 1 146 . ASP . 17125 1 147 . THR . 17125 1 148 . ASN . 17125 1 149 . PRO . 17125 1 150 . ALA . 17125 1 151 . LEU . 17125 1 152 . THR . 17125 1 153 . HIS . 17125 1 154 . THR . 17125 1 155 . TYR . 17125 1 156 . GLU . 17125 1 157 . VAL . 17125 1 158 . TRP . 17125 1 159 . GLN . 17125 1 160 . LYS . 17125 1 161 . LYS . 17125 1 162 . ALA . 17125 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 17125 1 . ALA 2 2 17125 1 . PHE 3 3 17125 1 . LEU 4 4 17125 1 . TRP 5 5 17125 1 . ALA 6 6 17125 1 . GLN 7 7 17125 1 . ASP 8 8 17125 1 . ARG 9 9 17125 1 . ASP 10 10 17125 1 . GLY 11 11 17125 1 . LEU 12 12 17125 1 . ILE 13 13 17125 1 . GLY 14 14 17125 1 . LYS 15 15 17125 1 . ASP 16 16 17125 1 . GLY 17 17 17125 1 . HIS 18 18 17125 1 . LEU 19 19 17125 1 . PRO 20 20 17125 1 . TRP 21 21 17125 1 . HIS 22 22 17125 1 . LEU 23 23 17125 1 . PRO 24 24 17125 1 . ASP 25 25 17125 1 . ASP 26 26 17125 1 . LEU 27 27 17125 1 . HIS 28 28 17125 1 . TYR 29 29 17125 1 . PHE 30 30 17125 1 . ARG 31 31 17125 1 . ALA 32 32 17125 1 . GLN 33 33 17125 1 . THR 34 34 17125 1 . VAL 35 35 17125 1 . GLY 36 36 17125 1 . LYS 37 37 17125 1 . ILE 38 38 17125 1 . MET 39 39 17125 1 . VAL 40 40 17125 1 . VAL 41 41 17125 1 . GLY 42 42 17125 1 . ARG 43 43 17125 1 . ARG 44 44 17125 1 . THR 45 45 17125 1 . TYR 46 46 17125 1 . GLU 47 47 17125 1 . SER 48 48 17125 1 . PHE 49 49 17125 1 . PRO 50 50 17125 1 . LYS 51 51 17125 1 . ARG 52 52 17125 1 . PRO 53 53 17125 1 . LEU 54 54 17125 1 . PRO 55 55 17125 1 . GLU 56 56 17125 1 . ARG 57 57 17125 1 . THR 58 58 17125 1 . ASN 59 59 17125 1 . VAL 60 60 17125 1 . VAL 61 61 17125 1 . LEU 62 62 17125 1 . THR 63 63 17125 1 . HIS 64 64 17125 1 . GLN 65 65 17125 1 . GLU 66 66 17125 1 . ASP 67 67 17125 1 . TYR 68 68 17125 1 . GLN 69 69 17125 1 . ALA 70 70 17125 1 . GLN 71 71 17125 1 . GLY 72 72 17125 1 . ALA 73 73 17125 1 . VAL 74 74 17125 1 . VAL 75 75 17125 1 . VAL 76 76 17125 1 . HIS 77 77 17125 1 . ASP 78 78 17125 1 . VAL 79 79 17125 1 . ALA 80 80 17125 1 . ALA 81 81 17125 1 . VAL 82 82 17125 1 . PHE 83 83 17125 1 . ALA 84 84 17125 1 . TYR 85 85 17125 1 . ALA 86 86 17125 1 . LYS 87 87 17125 1 . GLN 88 88 17125 1 . HIS 89 89 17125 1 . PRO 90 90 17125 1 . ASP 91 91 17125 1 . GLN 92 92 17125 1 . GLU 93 93 17125 1 . LEU 94 94 17125 1 . VAL 95 95 17125 1 . ILE 96 96 17125 1 . ALA 97 97 17125 1 . GLY 98 98 17125 1 . GLY 99 99 17125 1 . ALA 100 100 17125 1 . GLN 101 101 17125 1 . ILE 102 102 17125 1 . PHE 103 103 17125 1 . THR 104 104 17125 1 . ALA 105 105 17125 1 . PHE 106 106 17125 1 . LYS 107 107 17125 1 . ASP 108 108 17125 1 . ASP 109 109 17125 1 . VAL 110 110 17125 1 . ASP 111 111 17125 1 . THR 112 112 17125 1 . LEU 113 113 17125 1 . LEU 114 114 17125 1 . VAL 115 115 17125 1 . THR 116 116 17125 1 . ARG 117 117 17125 1 . LEU 118 118 17125 1 . ALA 119 119 17125 1 . GLY 120 120 17125 1 . SER 121 121 17125 1 . PHE 122 122 17125 1 . GLU 123 123 17125 1 . GLY 124 124 17125 1 . ASP 125 125 17125 1 . THR 126 126 17125 1 . LYS 127 127 17125 1 . MET 128 128 17125 1 . ILE 129 129 17125 1 . PRO 130 130 17125 1 . LEU 131 131 17125 1 . ASN 132 132 17125 1 . TRP 133 133 17125 1 . ASP 134 134 17125 1 . ASP 135 135 17125 1 . PHE 136 136 17125 1 . THR 137 137 17125 1 . LYS 138 138 17125 1 . VAL 139 139 17125 1 . SER 140 140 17125 1 . SER 141 141 17125 1 . ARG 142 142 17125 1 . THR 143 143 17125 1 . VAL 144 144 17125 1 . GLU 145 145 17125 1 . ASP 146 146 17125 1 . THR 147 147 17125 1 . ASN 148 148 17125 1 . PRO 149 149 17125 1 . ALA 150 150 17125 1 . LEU 151 151 17125 1 . THR 152 152 17125 1 . HIS 153 153 17125 1 . THR 154 154 17125 1 . TYR 155 155 17125 1 . GLU 156 156 17125 1 . VAL 157 157 17125 1 . TRP 158 158 17125 1 . GLN 159 159 17125 1 . LYS 160 160 17125 1 . LYS 161 161 17125 1 . ALA 162 162 17125 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17125 _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 . . . . . . . . . . . . . . . . . . . . . 17125 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 17125 _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 . . . . . . 17125 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17125 _Sample.ID 1 _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 . . . . 17125 1 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17125 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17125 1 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 17125 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17125 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17125 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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-99% 13C; U-99% 15N]' . . 1 $DHFR . . 1 . . mM . . . . 17125 2 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17125 2 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17125 2 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 17125 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17125 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17125 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17125 _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-99% 15N]' . . 1 $DHFR . . 1 . . mM . . . . 17125 3 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17125 3 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17125 3 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 17125 3 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17125 3 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17125 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17125 _Sample.ID 4 _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-99% 15N]' . . 1 $DHFR . . 1 . . mM . . . . 17125 4 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17125 4 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17125 4 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 17125 4 5 DMPC/DHPC 'natural abundance' . . . . . . 5 . . % . . . . 17125 4 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17125 4 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17125 4 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 17125 _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 17125 1 pH 6.5 . pH 17125 1 pressure 1 . atm 17125 1 temperature 288 . K 17125 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 17125 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17125 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17125 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17125 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17125 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17125 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17125 _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' . . 17125 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17125 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17125 _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 . . 17125 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17125 4 'peak picking' 17125 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17125 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17125 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17125 5 stop_ save_ save_AngleSearch _Software.Sf_category software _Software.Sf_framecode AngleSearch _Software.Entry_ID 17125 _Software.ID 6 _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.' . . 17125 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17125 6 stop_ save_ save_NMRest _Software.Sf_category software _Software.Sf_framecode NMRest _Software.Entry_ID 17125 _Software.ID 7 _Software.Name NMRest _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Polshakov VI' . . 17125 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17125 7 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17125 _Software.ID 8 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17125 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17125 8 'structure solution' 17125 8 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 17125 _Software.ID 9 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 17125 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17125 9 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 17125 _Software.ID 10 _Software.Name InsightII _Software.Version 2000 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17125 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17125 10 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 17125 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'MRC Biomedical NMR Centre, London' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17125 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'MRC Biomedical NMR Centre, London' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17125 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Center for Magnetic Tomography and Spectroscopy, Moscow State University' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 17125 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'MRC Biomedical NMR Centre, London' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17125 _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 . 800 'MRC Biomedical NMR Centre, London' . . 17125 1 2 spectrometer_2 Varian INOVA . 600 'MRC Biomedical NMR Centre, London' . . 17125 1 3 spectromteer_3 Bruker Avance . 600 'Center for Magnetic Tomography and Spectroscopy, Moscow State University' . . 17125 1 4 spectrometer_4 Varian UnityPlus . 500 'MRC Biomedical NMR Centre, London' . . 17125 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 17125 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17125 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17125 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17125 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17125 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17125 1 6 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17125 1 7 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17125 1 8 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17125 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17125 1 10 '3D HNHA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17125 1 11 '3D HNHB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17125 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17125 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17125 1 14 '2D 15N-rejected NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17125 1 15 '2D IPAP' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17125 1 16 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17125 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 17125 _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 TMS 'methyl carbons' . . . . ppm 0 external direct 1.0000000 . . . . . . . . . 17125 1 H 1 water protons . . . . ppm 4.86 internal direct 1.0000000 . . . . . . . . . 17125 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 external direct 1.0000000 . . . . . . . . . 17125 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_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17125 _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 3 '2D 1H-15N HSQC' . . . 17125 1 5 '3D HNCO' . . . 17125 1 6 '3D HNCA' . . . 17125 1 8 '3D HNCACB' . . . 17125 1 9 '3D HCCH-TOCSY' . . . 17125 1 12 '3D 1H-15N NOESY' . . . 17125 1 13 '3D 1H-13C NOESY' . . . 17125 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 . . 17125 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 10.000 0.010 . 1 . . . . 1 T HN . 17125 1 2 . 1 1 1 1 THR HA H 1 4.453 0.003 . 1 . . . . 1 T HA . 17125 1 3 . 1 1 1 1 THR HB H 1 4.376 0.044 . 1 . . . . 1 T HB . 17125 1 4 . 1 1 1 1 THR HG21 H 1 1.256 0.014 . . . . . . 1 T HG2# . 17125 1 5 . 1 1 1 1 THR HG22 H 1 1.256 0.014 . . . . . . 1 T HG2# . 17125 1 6 . 1 1 1 1 THR HG23 H 1 1.256 0.014 . . . . . . 1 T HG2# . 17125 1 7 . 1 1 1 1 THR C C 13 170.249 0.010 . 1 . . . . 1 T C . 17125 1 8 . 1 1 1 1 THR CA C 13 62.819 0.010 . 1 . . . . 1 T CA . 17125 1 9 . 1 1 1 1 THR CB C 13 69.560 0.037 . 1 . . . . 1 T CB . 17125 1 10 . 1 1 1 1 THR N N 15 123.959 0.141 . 1 . . . . 1 T N . 17125 1 11 . 1 1 2 2 ALA H H 1 9.027 0.061 . 1 . . . . 2 A HN . 17125 1 12 . 1 1 2 2 ALA HA H 1 6.170 0.032 . 1 . . . . 2 A HA . 17125 1 13 . 1 1 2 2 ALA HB1 H 1 1.599 0.018 . . . . . . 2 A HB# . 17125 1 14 . 1 1 2 2 ALA HB2 H 1 1.599 0.018 . . . . . . 2 A HB# . 17125 1 15 . 1 1 2 2 ALA HB3 H 1 1.599 0.018 . . . . . . 2 A HB# . 17125 1 16 . 1 1 2 2 ALA C C 13 176.779 0.010 . 1 . . . . 2 A C . 17125 1 17 . 1 1 2 2 ALA CA C 13 49.542 0.131 . 1 . . . . 2 A CA . 17125 1 18 . 1 1 2 2 ALA CB C 13 22.127 0.139 . 1 . . . . 2 A CB . 17125 1 19 . 1 1 2 2 ALA N N 15 132.514 0.092 . 1 . . . . 2 A N . 17125 1 20 . 1 1 3 3 PHE H H 1 8.797 0.042 . 1 . . . . 3 F HN . 17125 1 21 . 1 1 3 3 PHE HA H 1 6.077 0.019 . 1 . . . . 3 F HA . 17125 1 22 . 1 1 3 3 PHE HB2 H 1 3.576 0.009 . . . . . . 3 F HB1 . 17125 1 23 . 1 1 3 3 PHE HB3 H 1 3.339 0.008 . 2 . . . . 3 F HB2 . 17125 1 24 . 1 1 3 3 PHE HD1 H 1 6.835 0.029 . . . . . . 3 F HD# . 17125 1 25 . 1 1 3 3 PHE HD2 H 1 6.835 0.029 . . . . . . 3 F HD# . 17125 1 26 . 1 1 3 3 PHE HE1 H 1 7.143 0.020 . . . . . . 3 F HE# . 17125 1 27 . 1 1 3 3 PHE HE2 H 1 7.143 0.020 . . . . . . 3 F HE# . 17125 1 28 . 1 1 3 3 PHE HZ H 1 7.585 0.010 . 1 . . . . 3 F Hz . 17125 1 29 . 1 1 3 3 PHE C C 13 174.166 0.010 . 1 . . . . 3 F C . 17125 1 30 . 1 1 3 3 PHE CA C 13 52.890 0.147 . 1 . . . . 3 F CA . 17125 1 31 . 1 1 3 3 PHE CB C 13 40.485 0.102 . 1 . . . . 3 F CB . 17125 1 32 . 1 1 3 3 PHE CD1 C 13 129.198 0.010 . . . . . . 3 F CD# . 17125 1 33 . 1 1 3 3 PHE CD2 C 13 129.198 0.010 . . . . . . 3 F CD# . 17125 1 34 . 1 1 3 3 PHE CE1 C 13 129.856 0.007 . . . . . . 3 F CE# . 17125 1 35 . 1 1 3 3 PHE CE2 C 13 129.856 0.007 . . . . . . 3 F CE# . 17125 1 36 . 1 1 3 3 PHE N N 15 120.254 0.210 . 1 . . . . 3 F N . 17125 1 37 . 1 1 4 4 LEU H H 1 8.834 0.024 . 1 . . . . 4 L HN . 17125 1 38 . 1 1 4 4 LEU HA H 1 6.091 0.011 . 1 . . . . 4 L HA . 17125 1 39 . 1 1 4 4 LEU HB2 H 1 1.963 0.017 . . . . . . 4 L HB1 . 17125 1 40 . 1 1 4 4 LEU HB3 H 1 1.320 0.014 . 2 . . . . 4 L HB2 . 17125 1 41 . 1 1 4 4 LEU HD11 H 1 1.075 0.020 . . . . . . 4 L HD1# . 17125 1 42 . 1 1 4 4 LEU HD12 H 1 1.075 0.020 . . . . . . 4 L HD1# . 17125 1 43 . 1 1 4 4 LEU HD13 H 1 1.075 0.020 . . . . . . 4 L HD1# . 17125 1 44 . 1 1 4 4 LEU HD21 H 1 0.684 0.008 . . . . . . 4 L HD2# . 17125 1 45 . 1 1 4 4 LEU HD22 H 1 0.684 0.008 . . . . . . 4 L HD2# . 17125 1 46 . 1 1 4 4 LEU HD23 H 1 0.684 0.008 . . . . . . 4 L HD2# . 17125 1 47 . 1 1 4 4 LEU C C 13 174.952 0.010 . 1 . . . . 4 L C . 17125 1 48 . 1 1 4 4 LEU CA C 13 53.468 0.079 . 1 . . . . 4 L CA . 17125 1 49 . 1 1 4 4 LEU CB C 13 46.630 0.107 . 1 . . . . 4 L CB . 17125 1 50 . 1 1 4 4 LEU CD1 C 13 25.504 0.036 . 2 . . . . 4 L CD1 . 17125 1 51 . 1 1 4 4 LEU N N 15 124.851 0.037 . 1 . . . . 4 L N . 17125 1 52 . 1 1 5 5 TRP H H 1 8.952 0.019 . 1 . . . . 5 W HN . 17125 1 53 . 1 1 5 5 TRP HA H 1 5.309 0.039 . 1 . . . . 5 W HA . 17125 1 54 . 1 1 5 5 TRP HB2 H 1 3.659 0.024 . . . . . . 5 W HB# . 17125 1 55 . 1 1 5 5 TRP HB3 H 1 3.659 0.024 . . . . . . 5 W HB# . 17125 1 56 . 1 1 5 5 TRP HD1 H 1 7.491 0.008 . 1 . . . . 5 W HD1 . 17125 1 57 . 1 1 5 5 TRP HE1 H 1 11.155 0.004 . 1 . . . . 5 W HE1 . 17125 1 58 . 1 1 5 5 TRP HE3 H 1 7.209 0.033 . 1 . . . . 5 W HE3 . 17125 1 59 . 1 1 5 5 TRP HZ2 H 1 7.462 0.009 . 1 . . . . 5 W Hz2 . 17125 1 60 . 1 1 5 5 TRP HZ3 H 1 6.714 0.010 . 1 . . . . 5 W Hz3 . 17125 1 61 . 1 1 5 5 TRP CA C 13 57.511 0.114 . 1 . . . . 5 W CA . 17125 1 62 . 1 1 5 5 TRP CB C 13 32.916 0.178 . 1 . . . . 5 W CB . 17125 1 63 . 1 1 5 5 TRP N N 15 126.082 0.068 . 1 . . . . 5 W N . 17125 1 64 . 1 1 6 6 ALA H H 1 8.371 0.025 . 1 . . . . 6 A HN . 17125 1 65 . 1 1 6 6 ALA HA H 1 5.655 0.025 . 1 . . . . 6 A HA . 17125 1 66 . 1 1 6 6 ALA HB1 H 1 1.650 0.025 . . . . . . 6 A HB# . 17125 1 67 . 1 1 6 6 ALA HB2 H 1 1.650 0.025 . . . . . . 6 A HB# . 17125 1 68 . 1 1 6 6 ALA HB3 H 1 1.650 0.025 . . . . . . 6 A HB# . 17125 1 69 . 1 1 6 6 ALA C C 13 176.238 0.010 . 1 . . . . 6 A C . 17125 1 70 . 1 1 6 6 ALA CA C 13 49.135 0.018 . 1 . . . . 6 A CA . 17125 1 71 . 1 1 6 6 ALA CB C 13 22.789 0.007 . 1 . . . . 6 A CB . 17125 1 72 . 1 1 6 6 ALA N N 15 121.923 0.066 . 1 . . . . 6 A N . 17125 1 73 . 1 1 7 7 GLN H H 1 9.169 0.014 . 1 . . . . 7 Q HN . 17125 1 74 . 1 1 7 7 GLN HA H 1 6.387 0.021 . 1 . . . . 7 Q HA . 17125 1 75 . 1 1 7 7 GLN HB2 H 1 2.454 0.021 . . . . . . 7 Q HB# . 17125 1 76 . 1 1 7 7 GLN HB3 H 1 2.454 0.021 . . . . . . 7 Q HB# . 17125 1 77 . 1 1 7 7 GLN HE21 H 1 6.849 0.010 . 2 . . . . 7 Q HE21 . 17125 1 78 . 1 1 7 7 GLN HE22 H 1 7.750 0.010 . 2 . . . . 7 Q HE22 . 17125 1 79 . 1 1 7 7 GLN HG2 H 1 2.023 0.007 . . . . . . 7 Q HG1 . 17125 1 80 . 1 1 7 7 GLN HG3 H 1 2.231 0.015 . 2 . . . . 7 Q HG2 . 17125 1 81 . 1 1 7 7 GLN CA C 13 52.309 0.073 . 1 . . . . 7 Q CA . 17125 1 82 . 1 1 7 7 GLN CB C 13 35.136 0.087 . 1 . . . . 7 Q CB . 17125 1 83 . 1 1 7 7 GLN N N 15 115.934 0.131 . 1 . . . . 7 Q N . 17125 1 84 . 1 1 8 8 ASP H H 1 8.527 0.025 . 1 . . . . 8 D HN . 17125 1 85 . 1 1 8 8 ASP HA H 1 4.710 0.022 . 1 . . . . 8 D HA . 17125 1 86 . 1 1 8 8 ASP HB2 H 1 4.239 0.010 . 2 . . . . 8 D HB2 . 17125 1 87 . 1 1 8 8 ASP C C 13 178.595 0.010 . 1 . . . . 8 D C . 17125 1 88 . 1 1 8 8 ASP CA C 13 52.132 0.010 . 1 . . . . 8 D CA . 17125 1 89 . 1 1 8 8 ASP CB C 13 41.067 0.010 . 1 . . . . 8 D CB . 17125 1 90 . 1 1 8 8 ASP N N 15 121.290 0.081 . 1 . . . . 8 D N . 17125 1 91 . 1 1 9 9 ARG H H 1 7.797 0.024 . 1 . . . . 9 R HN . 17125 1 92 . 1 1 9 9 ARG HA H 1 4.257 0.014 . 1 . . . . 9 R HA . 17125 1 93 . 1 1 9 9 ARG HB2 H 1 1.932 0.015 . . . . . . 9 R HB1 . 17125 1 94 . 1 1 9 9 ARG HB3 H 1 1.732 0.018 . 2 . . . . 9 R HB2 . 17125 1 95 . 1 1 9 9 ARG HD2 H 1 3.228 0.011 . . . . . . 9 R HD# . 17125 1 96 . 1 1 9 9 ARG HD3 H 1 3.228 0.011 . . . . . . 9 R HD# . 17125 1 97 . 1 1 9 9 ARG HE H 1 7.326 0.024 . 1 . . . . 9 R HE . 17125 1 98 . 1 1 9 9 ARG HG2 H 1 1.541 0.012 . . . . . . 9 R HG# . 17125 1 99 . 1 1 9 9 ARG HG3 H 1 1.541 0.012 . . . . . . 9 R HG# . 17125 1 100 . 1 1 9 9 ARG C C 13 176.673 0.010 . 1 . . . . 9 R C . 17125 1 101 . 1 1 9 9 ARG CA C 13 58.686 0.091 . 1 . . . . 9 R CA . 17125 1 102 . 1 1 9 9 ARG CB C 13 29.231 0.112 . 1 . . . . 9 R CB . 17125 1 103 . 1 1 9 9 ARG CD C 13 43.250 0.141 . 1 . . . . 9 R CD . 17125 1 104 . 1 1 9 9 ARG CG C 13 25.270 0.103 . 1 . . . . 9 R CG . 17125 1 105 . 1 1 9 9 ARG N N 15 115.863 0.147 . 1 . . . . 9 R N . 17125 1 106 . 1 1 9 9 ARG NE N 15 85.617 0.096 . 1 . . . . 9 R NE . 17125 1 107 . 1 1 10 10 ASP H H 1 8.525 0.023 . 1 . . . . 10 D HN . 17125 1 108 . 1 1 10 10 ASP HA H 1 5.103 0.009 . 1 . . . . 10 D HA . 17125 1 109 . 1 1 10 10 ASP HB2 H 1 3.071 0.016 . . . . . . 10 D HB1 . 17125 1 110 . 1 1 10 10 ASP HB3 H 1 2.781 0.021 . 2 . . . . 10 D HB2 . 17125 1 111 . 1 1 10 10 ASP C C 13 176.027 0.010 . 1 . . . . 10 D C . 17125 1 112 . 1 1 10 10 ASP CA C 13 53.891 0.119 . 1 . . . . 10 D CA . 17125 1 113 . 1 1 10 10 ASP CB C 13 42.231 0.107 . 1 . . . . 10 D CB . 17125 1 114 . 1 1 10 10 ASP N N 15 119.326 0.077 . 1 . . . . 10 D N . 17125 1 115 . 1 1 11 11 GLY H H 1 8.130 0.025 . 1 . . . . 11 G HN . 17125 1 116 . 1 1 11 11 GLY HA2 H 1 3.606 0.018 . . . . . . 11 G HA1 . 17125 1 117 . 1 1 11 11 GLY HA3 H 1 4.589 0.011 . 2 . . . . 11 G HA2 . 17125 1 118 . 1 1 11 11 GLY CA C 13 45.436 0.241 . 1 . . . . 11 G CA . 17125 1 119 . 1 1 11 11 GLY N N 15 108.109 0.062 . 1 . . . . 11 G N . 17125 1 120 . 1 1 12 12 LEU H H 1 8.991 0.019 . 1 . . . . 12 L HN . 17125 1 121 . 1 1 12 12 LEU HA H 1 4.552 0.019 . 1 . . . . 12 L HA . 17125 1 122 . 1 1 12 12 LEU HB2 H 1 2.041 0.012 . . . . . . 12 L HB# . 17125 1 123 . 1 1 12 12 LEU HB3 H 1 2.041 0.012 . . . . . . 12 L HB# . 17125 1 124 . 1 1 12 12 LEU HD11 H 1 1.037 0.023 . . . . . . 12 L HD1# . 17125 1 125 . 1 1 12 12 LEU HD12 H 1 1.037 0.023 . . . . . . 12 L HD1# . 17125 1 126 . 1 1 12 12 LEU HD13 H 1 1.037 0.023 . . . . . . 12 L HD1# . 17125 1 127 . 1 1 12 12 LEU HD21 H 1 0.869 0.024 . . . . . . 12 L HD2# . 17125 1 128 . 1 1 12 12 LEU HD22 H 1 0.869 0.024 . . . . . . 12 L HD2# . 17125 1 129 . 1 1 12 12 LEU HD23 H 1 0.869 0.024 . . . . . . 12 L HD2# . 17125 1 130 . 1 1 12 12 LEU HG H 1 1.816 0.013 . 1 . . . . 12 L HG . 17125 1 131 . 1 1 12 12 LEU CB C 13 43.244 0.034 . 1 . . . . 12 L CB . 17125 1 132 . 1 1 12 12 LEU CG C 13 26.745 0.033 . 1 . . . . 12 L CG . 17125 1 133 . 1 1 12 12 LEU N N 15 124.346 0.072 . 1 . . . . 12 L N . 17125 1 134 . 1 1 13 13 ILE H H 1 8.919 0.032 . 1 . . . . 13 I HN . 17125 1 135 . 1 1 13 13 ILE HA H 1 5.415 0.029 . 1 . . . . 13 I HA . 17125 1 136 . 1 1 13 13 ILE HB H 1 2.566 0.031 . 1 . . . . 13 I HB . 17125 1 137 . 1 1 13 13 ILE HD11 H 1 1.019 0.011 . . . . . . 13 I HD1# . 17125 1 138 . 1 1 13 13 ILE HD12 H 1 1.019 0.011 . . . . . . 13 I HD1# . 17125 1 139 . 1 1 13 13 ILE HD13 H 1 1.019 0.011 . . . . . . 13 I HD1# . 17125 1 140 . 1 1 13 13 ILE HG21 H 1 1.436 0.025 . . . . . . 13 I HG2# . 17125 1 141 . 1 1 13 13 ILE HG22 H 1 1.436 0.025 . . . . . . 13 I HG2# . 17125 1 142 . 1 1 13 13 ILE HG23 H 1 1.436 0.025 . . . . . . 13 I HG2# . 17125 1 143 . 1 1 13 13 ILE C C 13 176.166 0.010 . 1 . . . . 13 I C . 17125 1 144 . 1 1 13 13 ILE CB C 13 41.151 0.056 . 1 . . . . 13 I CB . 17125 1 145 . 1 1 13 13 ILE CD1 C 13 13.191 0.059 . 1 . . . . 13 I CD1 . 17125 1 146 . 1 1 13 13 ILE CG2 C 13 18.446 0.021 . 1 . . . . 13 I CG2 . 17125 1 147 . 1 1 13 13 ILE N N 15 113.481 0.081 . 1 . . . . 13 I N . 17125 1 148 . 1 1 14 14 GLY H H 1 7.837 0.043 . 1 . . . . 14 G HN . 17125 1 149 . 1 1 14 14 GLY C C 13 174.458 0.010 . 1 . . . . 14 G C . 17125 1 150 . 1 1 14 14 GLY N N 15 107.228 0.079 . 1 . . . . 14 G N . 17125 1 151 . 1 1 15 15 LYS H H 1 8.457 0.005 . 1 . . . . 15 K HN . 17125 1 152 . 1 1 15 15 LYS HA H 1 4.461 0.010 . 1 . . . . 15 K HA . 17125 1 153 . 1 1 15 15 LYS HB2 H 1 1.814 0.009 . . . . . . 15 K HB1 . 17125 1 154 . 1 1 15 15 LYS HE2 H 1 3.070 0.010 . . . . . . 15 K HE# . 17125 1 155 . 1 1 15 15 LYS HE3 H 1 3.070 0.010 . . . . . . 15 K HE# . 17125 1 156 . 1 1 15 15 LYS HG2 H 1 1.323 0.010 . . . . . . 15 K HG1 . 17125 1 157 . 1 1 15 15 LYS C C 13 172.120 0.010 . 1 . . . . 15 K C . 17125 1 158 . 1 1 15 15 LYS CA C 13 55.644 0.010 . 1 . . . . 15 K CA . 17125 1 159 . 1 1 15 15 LYS CB C 13 31.657 0.010 . 1 . . . . 15 K CB . 17125 1 160 . 1 1 15 15 LYS N N 15 122.663 0.045 . 1 . . . . 15 K N . 17125 1 161 . 1 1 16 16 ASP H H 1 10.133 0.044 . 1 . . . . 16 D HN . 17125 1 162 . 1 1 16 16 ASP N N 15 128.524 0.062 . 1 . . . . 16 D N . 17125 1 163 . 1 1 18 18 HIS HE1 H 1 8.520 0.003 . 1 . . . . 18 H HE1 . 17125 1 164 . 1 1 22 22 HIS HE1 H 1 8.076 0.028 . 1 . . . . 22 H HE1 . 17125 1 165 . 1 1 22 22 HIS CE1 C 13 137.549 0.010 . 1 . . . . 22 H CE1 . 17125 1 166 . 1 1 23 23 LEU HA H 1 4.907 0.010 . 1 . . . . 23 L HA . 17125 1 167 . 1 1 24 24 PRO HB2 H 1 2.250 0.010 . 2 . . . . 24 P HB2 . 17125 1 168 . 1 1 24 24 PRO HG2 H 1 2.154 0.010 . 2 . . . . 24 P HG2 . 17125 1 169 . 1 1 25 25 ASP H H 1 8.812 0.014 . 1 . . . . 25 D HN . 17125 1 170 . 1 1 25 25 ASP HA H 1 4.765 0.010 . 1 . . . . 25 D HA . 17125 1 171 . 1 1 25 25 ASP HB2 H 1 3.062 0.010 . . . . . . 25 D HB1 . 17125 1 172 . 1 1 25 25 ASP HB3 H 1 2.780 0.010 . 2 . . . . 25 D HB2 . 17125 1 173 . 1 1 25 25 ASP N N 15 115.646 0.094 . 1 . . . . 25 D N . 17125 1 174 . 1 1 28 28 HIS HE1 H 1 7.998 0.016 . 1 . . . . 28 H HE1 . 17125 1 175 . 1 1 28 28 HIS CE1 C 13 138.049 0.010 . 1 . . . . 28 H CE1 . 17125 1 176 . 1 1 29 29 TYR HA H 1 4.243 0.006 . 1 . . . . 29 Y HA . 17125 1 177 . 1 1 29 29 TYR HB2 H 1 3.039 0.008 . . . . . . 29 Y HB1 . 17125 1 178 . 1 1 29 29 TYR HB3 H 1 2.724 0.007 . 2 . . . . 29 Y HB2 . 17125 1 179 . 1 1 29 29 TYR HD1 H 1 6.951 0.032 . . . . . . 29 Y HD# . 17125 1 180 . 1 1 29 29 TYR HD2 H 1 6.951 0.032 . . . . . . 29 Y HD# . 17125 1 181 . 1 1 29 29 TYR HE1 H 1 6.704 0.049 . . . . . . 29 Y HE# . 17125 1 182 . 1 1 29 29 TYR HE2 H 1 6.704 0.049 . . . . . . 29 Y HE# . 17125 1 183 . 1 1 29 29 TYR CA C 13 60.160 0.049 . 1 . . . . 29 Y CA . 17125 1 184 . 1 1 29 29 TYR CB C 13 39.172 0.009 . 1 . . . . 29 Y CB . 17125 1 185 . 1 1 29 29 TYR CD1 C 13 132.772 0.008 . . . . . . 29 Y CD# . 17125 1 186 . 1 1 29 29 TYR CD2 C 13 132.772 0.008 . . . . . . 29 Y CD# . 17125 1 187 . 1 1 30 30 PHE H H 1 9.194 0.010 . 1 . . . . 30 F HN . 17125 1 188 . 1 1 30 30 PHE N N 15 121.119 0.010 . 1 . . . . 30 F N . 17125 1 189 . 1 1 31 31 ARG H H 1 8.019 0.010 . 1 . . . . 31 R HN . 17125 1 190 . 1 1 31 31 ARG HA H 1 3.801 0.010 . 1 . . . . 31 R HA . 17125 1 191 . 1 1 31 31 ARG HD2 H 1 3.262 0.010 . . . . . . 31 R HD# . 17125 1 192 . 1 1 31 31 ARG HD3 H 1 3.262 0.010 . . . . . . 31 R HD# . 17125 1 193 . 1 1 31 31 ARG HE H 1 7.526 0.004 . 1 . . . . 31 R HE . 17125 1 194 . 1 1 31 31 ARG C C 13 177.729 0.010 . 1 . . . . 31 R C . 17125 1 195 . 1 1 31 31 ARG CD C 13 43.275 0.010 . 1 . . . . 31 R CD . 17125 1 196 . 1 1 31 31 ARG CG C 13 28.457 0.010 . 1 . . . . 31 R CG . 17125 1 197 . 1 1 31 31 ARG CZ C 13 181.474 0.010 . 1 . . . . 31 R Cz . 17125 1 198 . 1 1 31 31 ARG N N 15 120.412 0.010 . 1 . . . . 31 R N . 17125 1 199 . 1 1 31 31 ARG NE N 15 84.670 0.053 . 1 . . . . 31 R NE . 17125 1 200 . 1 1 32 32 ALA H H 1 8.120 0.026 . 1 . . . . 32 A HN . 17125 1 201 . 1 1 32 32 ALA HA H 1 4.045 0.025 . 1 . . . . 32 A HA . 17125 1 202 . 1 1 32 32 ALA HB1 H 1 1.426 0.010 . . . . . . 32 A HB# . 17125 1 203 . 1 1 32 32 ALA HB2 H 1 1.426 0.010 . . . . . . 32 A HB# . 17125 1 204 . 1 1 32 32 ALA HB3 H 1 1.426 0.010 . . . . . . 32 A HB# . 17125 1 205 . 1 1 32 32 ALA C C 13 180.480 0.010 . 1 . . . . 32 A C . 17125 1 206 . 1 1 32 32 ALA CA C 13 55.038 0.205 . 1 . . . . 32 A CA . 17125 1 207 . 1 1 32 32 ALA CB C 13 17.322 0.130 . 1 . . . . 32 A CB . 17125 1 208 . 1 1 32 32 ALA N N 15 121.927 0.089 . 1 . . . . 32 A N . 17125 1 209 . 1 1 33 33 GLN H H 1 7.816 0.143 . 1 . . . . 33 Q HN . 17125 1 210 . 1 1 33 33 GLN HA H 1 4.273 0.006 . 1 . . . . 33 Q HA . 17125 1 211 . 1 1 33 33 GLN HB2 H 1 1.370 0.010 . . . . . . 33 Q HB1 . 17125 1 212 . 1 1 33 33 GLN HB3 H 1 1.740 0.007 . 2 . . . . 33 Q HB2 . 17125 1 213 . 1 1 33 33 GLN HE21 H 1 6.089 0.031 . 2 . . . . 33 Q HE21 . 17125 1 214 . 1 1 33 33 GLN HE22 H 1 6.636 0.008 . 2 . . . . 33 Q HE22 . 17125 1 215 . 1 1 33 33 GLN HG2 H 1 1.409 0.005 . . . . . . 33 Q HG1 . 17125 1 216 . 1 1 33 33 GLN HG3 H 1 1.546 0.012 . 2 . . . . 33 Q HG2 . 17125 1 217 . 1 1 33 33 GLN C C 13 176.238 0.010 . 1 . . . . 33 Q C . 17125 1 218 . 1 1 33 33 GLN N N 15 111.993 0.108 . 1 . . . . 33 Q N . 17125 1 219 . 1 1 33 33 GLN NE2 N 15 112.061 0.094 . 1 . . . . 33 Q NE2 . 17125 1 220 . 1 1 34 34 THR H H 1 7.285 0.024 . 1 . . . . 34 T HN . 17125 1 221 . 1 1 34 34 THR HA H 1 4.332 0.002 . 1 . . . . 34 T HA . 17125 1 222 . 1 1 34 34 THR HB H 1 3.974 0.017 . 1 . . . . 34 T HB . 17125 1 223 . 1 1 34 34 THR HG21 H 1 0.644 0.285 . . . . . . 34 T HG2# . 17125 1 224 . 1 1 34 34 THR HG22 H 1 0.644 0.285 . . . . . . 34 T HG2# . 17125 1 225 . 1 1 34 34 THR HG23 H 1 0.644 0.285 . . . . . . 34 T HG2# . 17125 1 226 . 1 1 34 34 THR CA C 13 62.328 0.010 . 1 . . . . 34 T CA . 17125 1 227 . 1 1 34 34 THR CB C 13 71.468 0.101 . 1 . . . . 34 T CB . 17125 1 228 . 1 1 34 34 THR CG2 C 13 21.076 0.101 . 1 . . . . 34 T CG2 . 17125 1 229 . 1 1 34 34 THR N N 15 104.603 0.134 . 1 . . . . 34 T N . 17125 1 230 . 1 1 35 35 VAL H H 1 7.794 0.010 . 1 . . . . 35 V HN . 17125 1 231 . 1 1 35 35 VAL HA H 1 3.802 0.010 . 1 . . . . 35 V HA . 17125 1 232 . 1 1 35 35 VAL HB H 1 2.159 0.012 . 1 . . . . 35 V HB . 17125 1 233 . 1 1 35 35 VAL HG11 H 1 1.068 0.020 . . . . . . 35 V HG# . 17125 1 234 . 1 1 35 35 VAL HG12 H 1 1.068 0.020 . . . . . . 35 V HG# . 17125 1 235 . 1 1 35 35 VAL HG13 H 1 1.068 0.020 . . . . . . 35 V HG# . 17125 1 236 . 1 1 35 35 VAL HG21 H 1 1.068 0.020 . . . . . . 35 V HG# . 17125 1 237 . 1 1 35 35 VAL HG22 H 1 1.068 0.020 . . . . . . 35 V HG# . 17125 1 238 . 1 1 35 35 VAL HG23 H 1 1.068 0.020 . . . . . . 35 V HG# . 17125 1 239 . 1 1 35 35 VAL C C 13 177.051 0.010 . 1 . . . . 35 V C . 17125 1 240 . 1 1 35 35 VAL CA C 13 64.778 0.022 . 1 . . . . 35 V CA . 17125 1 241 . 1 1 35 35 VAL CB C 13 31.037 0.042 . 1 . . . . 35 V CB . 17125 1 242 . 1 1 35 35 VAL CG1 C 13 20.276 0.024 . . . . . . 35 V CG# . 17125 1 243 . 1 1 35 35 VAL CG2 C 13 20.276 0.024 . . . . . . 35 V CG# . 17125 1 244 . 1 1 36 36 GLY H H 1 9.268 0.020 . 1 . . . . 36 G HN . 17125 1 245 . 1 1 36 36 GLY HA2 H 1 4.280 0.010 . . . . . . 36 G HA1 . 17125 1 246 . 1 1 36 36 GLY HA3 H 1 3.982 0.002 . 2 . . . . 36 G HA2 . 17125 1 247 . 1 1 36 36 GLY C C 13 174.343 0.010 . 1 . . . . 36 G C . 17125 1 248 . 1 1 36 36 GLY CA C 13 45.789 0.010 . 1 . . . . 36 G CA . 17125 1 249 . 1 1 36 36 GLY N N 15 113.248 0.077 . 1 . . . . 36 G N . 17125 1 250 . 1 1 37 37 LYS H H 1 7.833 0.032 . 1 . . . . 37 K HN . 17125 1 251 . 1 1 37 37 LYS HA H 1 4.838 0.008 . 1 . . . . 37 K HA . 17125 1 252 . 1 1 37 37 LYS HB2 H 1 1.974 0.021 . . . . . . 37 K HB# . 17125 1 253 . 1 1 37 37 LYS HB3 H 1 1.974 0.021 . . . . . . 37 K HB# . 17125 1 254 . 1 1 37 37 LYS HE2 H 1 2.988 0.004 . . . . . . 37 K HE# . 17125 1 255 . 1 1 37 37 LYS HE3 H 1 2.988 0.004 . . . . . . 37 K HE# . 17125 1 256 . 1 1 37 37 LYS HG2 H 1 1.402 0.022 . . . . . . 37 K HG# . 17125 1 257 . 1 1 37 37 LYS HG3 H 1 1.402 0.022 . . . . . . 37 K HG# . 17125 1 258 . 1 1 37 37 LYS CA C 13 55.097 0.010 . 1 . . . . 37 K CA . 17125 1 259 . 1 1 37 37 LYS CB C 13 33.779 0.010 . 1 . . . . 37 K CB . 17125 1 260 . 1 1 37 37 LYS CG C 13 25.576 0.065 . 1 . . . . 37 K CG . 17125 1 261 . 1 1 37 37 LYS N N 15 120.554 0.044 . 1 . . . . 37 K N . 17125 1 262 . 1 1 38 38 ILE H H 1 8.627 0.016 . 1 . . . . 38 I HN . 17125 1 263 . 1 1 38 38 ILE HA H 1 4.278 0.027 . 1 . . . . 38 I HA . 17125 1 264 . 1 1 38 38 ILE HB H 1 1.900 0.017 . 1 . . . . 38 I HB . 17125 1 265 . 1 1 38 38 ILE HD11 H 1 1.121 0.014 . . . . . . 38 I HD1# . 17125 1 266 . 1 1 38 38 ILE HD12 H 1 1.121 0.014 . . . . . . 38 I HD1# . 17125 1 267 . 1 1 38 38 ILE HD13 H 1 1.121 0.014 . . . . . . 38 I HD1# . 17125 1 268 . 1 1 38 38 ILE HG12 H 1 0.830 0.015 . . . . . . 38 I HG11 . 17125 1 269 . 1 1 38 38 ILE HG13 H 1 1.843 0.010 . 2 . . . . 38 I HG12 . 17125 1 270 . 1 1 38 38 ILE HG21 H 1 0.785 0.019 . . . . . . 38 I HG2# . 17125 1 271 . 1 1 38 38 ILE HG22 H 1 0.785 0.019 . . . . . . 38 I HG2# . 17125 1 272 . 1 1 38 38 ILE HG23 H 1 0.785 0.019 . . . . . . 38 I HG2# . 17125 1 273 . 1 1 38 38 ILE C C 13 172.905 0.010 . 1 . . . . 38 I C . 17125 1 274 . 1 1 38 38 ILE CB C 13 37.777 0.068 . 1 . . . . 38 I CB . 17125 1 275 . 1 1 38 38 ILE CD1 C 13 14.331 0.103 . 1 . . . . 38 I CD1 . 17125 1 276 . 1 1 38 38 ILE CG1 C 13 27.784 0.089 . 1 . . . . 38 I CG1 . 17125 1 277 . 1 1 38 38 ILE CG2 C 13 19.117 0.052 . 1 . . . . 38 I CG2 . 17125 1 278 . 1 1 39 39 MET H H 1 9.002 0.029 . 1 . . . . 39 M HN . 17125 1 279 . 1 1 39 39 MET HA H 1 5.381 0.027 . 1 . . . . 39 M HA . 17125 1 280 . 1 1 39 39 MET HE1 H 1 2.207 0.008 . . . . . . 39 M HE# . 17125 1 281 . 1 1 39 39 MET HE2 H 1 2.207 0.008 . . . . . . 39 M HE# . 17125 1 282 . 1 1 39 39 MET HE3 H 1 2.207 0.008 . . . . . . 39 M HE# . 17125 1 283 . 1 1 39 39 MET C C 13 173.264 0.010 . 1 . . . . 39 M C . 17125 1 284 . 1 1 39 39 MET CA C 13 53.326 0.046 . 1 . . . . 39 M CA . 17125 1 285 . 1 1 39 39 MET CE C 13 16.886 0.006 . 1 . . . . 39 M CE . 17125 1 286 . 1 1 39 39 MET N N 15 129.791 0.158 . 1 . . . . 39 M N . 17125 1 287 . 1 1 40 40 VAL H H 1 9.213 0.027 . 1 . . . . 40 V HN . 17125 1 288 . 1 1 40 40 VAL HA H 1 5.154 0.017 . 1 . . . . 40 V HA . 17125 1 289 . 1 1 40 40 VAL HB H 1 1.894 0.012 . 1 . . . . 40 V HB . 17125 1 290 . 1 1 40 40 VAL HG11 H 1 0.776 0.013 . . . . . . 40 V HG1# . 17125 1 291 . 1 1 40 40 VAL HG12 H 1 0.776 0.013 . . . . . . 40 V HG1# . 17125 1 292 . 1 1 40 40 VAL HG13 H 1 0.776 0.013 . . . . . . 40 V HG1# . 17125 1 293 . 1 1 40 40 VAL HG21 H 1 0.716 0.017 . . . . . . 40 V HG2# . 17125 1 294 . 1 1 40 40 VAL HG22 H 1 0.716 0.017 . . . . . . 40 V HG2# . 17125 1 295 . 1 1 40 40 VAL HG23 H 1 0.716 0.017 . . . . . . 40 V HG2# . 17125 1 296 . 1 1 40 40 VAL C C 13 175.245 0.010 . 1 . . . . 40 V C . 17125 1 297 . 1 1 40 40 VAL CA C 13 60.507 0.286 . 1 . . . . 40 V CA . 17125 1 298 . 1 1 40 40 VAL CB C 13 32.622 0.175 . 1 . . . . 40 V CB . 17125 1 299 . 1 1 40 40 VAL CG1 C 13 20.473 0.074 . 2 . . . . 40 V CG1 . 17125 1 300 . 1 1 40 40 VAL CG2 C 13 21.365 0.072 . 2 . . . . 40 V CG2 . 17125 1 301 . 1 1 40 40 VAL N N 15 128.778 0.061 . 1 . . . . 40 V N . 17125 1 302 . 1 1 41 41 VAL H H 1 9.122 0.032 . 1 . . . . 41 V HN . 17125 1 303 . 1 1 41 41 VAL HA H 1 5.546 0.022 . 1 . . . . 41 V HA . 17125 1 304 . 1 1 41 41 VAL HB H 1 2.412 0.011 . 1 . . . . 41 V HB . 17125 1 305 . 1 1 41 41 VAL HG11 H 1 1.241 0.008 . . . . . . 41 V HG1# . 17125 1 306 . 1 1 41 41 VAL HG12 H 1 1.241 0.008 . . . . . . 41 V HG1# . 17125 1 307 . 1 1 41 41 VAL HG13 H 1 1.241 0.008 . . . . . . 41 V HG1# . 17125 1 308 . 1 1 41 41 VAL HG21 H 1 1.059 0.008 . . . . . . 41 V HG2# . 17125 1 309 . 1 1 41 41 VAL HG22 H 1 1.059 0.008 . . . . . . 41 V HG2# . 17125 1 310 . 1 1 41 41 VAL HG23 H 1 1.059 0.008 . . . . . . 41 V HG2# . 17125 1 311 . 1 1 41 41 VAL C C 13 175.158 0.010 . 1 . . . . 41 V C . 17125 1 312 . 1 1 41 41 VAL CA C 13 57.546 0.145 . 1 . . . . 41 V CA . 17125 1 313 . 1 1 41 41 VAL CB C 13 37.478 0.106 . 1 . . . . 41 V CB . 17125 1 314 . 1 1 41 41 VAL CG1 C 13 24.533 0.030 . 2 . . . . 41 V CG1 . 17125 1 315 . 1 1 41 41 VAL CG2 C 13 18.743 0.035 . 2 . . . . 41 V CG2 . 17125 1 316 . 1 1 41 41 VAL N N 15 119.664 0.055 . 1 . . . . 41 V N . 17125 1 317 . 1 1 42 42 GLY H H 1 8.425 0.028 . 1 . . . . 42 G HN . 17125 1 318 . 1 1 42 42 GLY HA2 H 1 4.749 0.015 . . . . . . 42 G HA1 . 17125 1 319 . 1 1 42 42 GLY HA3 H 1 4.200 0.017 . 2 . . . . 42 G HA2 . 17125 1 320 . 1 1 42 42 GLY C C 13 174.568 0.010 . 1 . . . . 42 G C . 17125 1 321 . 1 1 42 42 GLY CA C 13 43.732 0.162 . 1 . . . . 42 G CA . 17125 1 322 . 1 1 42 42 GLY N N 15 106.274 0.097 . 1 . . . . 42 G N . 17125 1 323 . 1 1 43 43 ARG H H 1 8.834 0.023 . 1 . . . . 43 R HN . 17125 1 324 . 1 1 43 43 ARG HA H 1 3.677 0.015 . 1 . . . . 43 R HA . 17125 1 325 . 1 1 43 43 ARG HB2 H 1 1.624 0.009 . . . . . . 43 R HB1 . 17125 1 326 . 1 1 43 43 ARG HB3 H 1 1.402 0.006 . 2 . . . . 43 R HB2 . 17125 1 327 . 1 1 43 43 ARG HD2 H 1 3.041 0.014 . . . . . . 43 R HD1 . 17125 1 328 . 1 1 43 43 ARG HD3 H 1 2.559 0.016 . 2 . . . . 43 R HD2 . 17125 1 329 . 1 1 43 43 ARG HE H 1 8.423 0.031 . 1 . . . . 43 R HE . 17125 1 330 . 1 1 43 43 ARG HG2 H 1 1.165 0.006 . . . . . . 43 R HG# . 17125 1 331 . 1 1 43 43 ARG HG3 H 1 1.165 0.006 . . . . . . 43 R HG# . 17125 1 332 . 1 1 43 43 ARG C C 13 177.392 0.010 . 1 . . . . 43 R C . 17125 1 333 . 1 1 43 43 ARG CA C 13 60.628 0.010 . 1 . . . . 43 R CA . 17125 1 334 . 1 1 43 43 ARG CB C 13 30.751 0.039 . 1 . . . . 43 R CB . 17125 1 335 . 1 1 43 43 ARG CD C 13 43.406 0.193 . 1 . . . . 43 R CD . 17125 1 336 . 1 1 43 43 ARG CG C 13 26.118 0.075 . 1 . . . . 43 R CG . 17125 1 337 . 1 1 43 43 ARG N N 15 119.684 0.153 . 1 . . . . 43 R N . 17125 1 338 . 1 1 43 43 ARG NE N 15 85.401 0.146 . 1 . . . . 43 R NE . 17125 1 339 . 1 1 44 44 ARG H H 1 8.514 0.017 . 1 . . . . 44 R HN . 17125 1 340 . 1 1 44 44 ARG HA H 1 3.970 0.013 . 1 . . . . 44 R HA . 17125 1 341 . 1 1 44 44 ARG HB2 H 1 1.956 0.016 . . . . . . 44 R HB1 . 17125 1 342 . 1 1 44 44 ARG HB3 H 1 1.853 0.025 . 2 . . . . 44 R HB2 . 17125 1 343 . 1 1 44 44 ARG HD2 H 1 3.263 0.005 . . . . . . 44 R HD# . 17125 1 344 . 1 1 44 44 ARG HD3 H 1 3.263 0.005 . . . . . . 44 R HD# . 17125 1 345 . 1 1 44 44 ARG HG2 H 1 1.811 0.010 . . . . . . 44 R HG1 . 17125 1 346 . 1 1 44 44 ARG HG3 H 1 1.691 0.003 . 2 . . . . 44 R HG2 . 17125 1 347 . 1 1 44 44 ARG C C 13 179.470 0.010 . 1 . . . . 44 R C . 17125 1 348 . 1 1 44 44 ARG CA C 13 59.220 0.233 . 1 . . . . 44 R CA . 17125 1 349 . 1 1 44 44 ARG CB C 13 29.049 0.007 . 1 . . . . 44 R CB . 17125 1 350 . 1 1 44 44 ARG N N 15 117.318 0.067 . 1 . . . . 44 R N . 17125 1 351 . 1 1 45 45 THR H H 1 7.842 0.024 . 1 . . . . 45 T HN . 17125 1 352 . 1 1 45 45 THR HA H 1 3.754 0.017 . 1 . . . . 45 T HA . 17125 1 353 . 1 1 45 45 THR HB H 1 4.062 0.012 . 1 . . . . 45 T HB . 17125 1 354 . 1 1 45 45 THR HG21 H 1 1.041 0.011 . . . . . . 45 T HG2# . 17125 1 355 . 1 1 45 45 THR HG22 H 1 1.041 0.011 . . . . . . 45 T HG2# . 17125 1 356 . 1 1 45 45 THR HG23 H 1 1.041 0.011 . . . . . . 45 T HG2# . 17125 1 357 . 1 1 45 45 THR C C 13 176.046 0.010 . 1 . . . . 45 T C . 17125 1 358 . 1 1 45 45 THR CA C 13 66.803 0.225 . 1 . . . . 45 T CA . 17125 1 359 . 1 1 45 45 THR CB C 13 68.473 0.120 . 1 . . . . 45 T CB . 17125 1 360 . 1 1 45 45 THR CG2 C 13 20.878 0.157 . 1 . . . . 45 T CG2 . 17125 1 361 . 1 1 45 45 THR N N 15 118.793 0.058 . 1 . . . . 45 T N . 17125 1 362 . 1 1 46 46 TYR H H 1 8.582 0.025 . 1 . . . . 46 Y HN . 17125 1 363 . 1 1 46 46 TYR HA H 1 3.702 0.016 . 1 . . . . 46 Y HA . 17125 1 364 . 1 1 46 46 TYR HB2 H 1 3.056 0.012 . . . . . . 46 Y HB# . 17125 1 365 . 1 1 46 46 TYR HB3 H 1 3.056 0.012 . . . . . . 46 Y HB# . 17125 1 366 . 1 1 46 46 TYR HD1 H 1 7.128 0.033 . . . . . . 46 Y HD# . 17125 1 367 . 1 1 46 46 TYR HD2 H 1 7.128 0.033 . . . . . . 46 Y HD# . 17125 1 368 . 1 1 46 46 TYR C C 13 177.082 0.010 . 1 . . . . 46 Y C . 17125 1 369 . 1 1 46 46 TYR CA C 13 61.047 0.173 . 1 . . . . 46 Y CA . 17125 1 370 . 1 1 46 46 TYR CB C 13 38.520 0.137 . 1 . . . . 46 Y CB . 17125 1 371 . 1 1 46 46 TYR N N 15 124.101 0.067 . 1 . . . . 46 Y N . 17125 1 372 . 1 1 47 47 GLU H H 1 8.161 0.034 . 1 . . . . 47 E HN . 17125 1 373 . 1 1 47 47 GLU HA H 1 3.670 0.011 . 1 . . . . 47 E HA . 17125 1 374 . 1 1 47 47 GLU HB2 H 1 2.178 0.011 . . . . . . 47 E HB1 . 17125 1 375 . 1 1 47 47 GLU HB3 H 1 1.957 0.012 . 2 . . . . 47 E HB2 . 17125 1 376 . 1 1 47 47 GLU HG2 H 1 2.993 0.005 . . . . . . 47 E HG1 . 17125 1 377 . 1 1 47 47 GLU HG3 H 1 2.405 0.013 . 2 . . . . 47 E HG2 . 17125 1 378 . 1 1 47 47 GLU C C 13 176.593 0.010 . 1 . . . . 47 E C . 17125 1 379 . 1 1 47 47 GLU CA C 13 58.326 0.125 . 1 . . . . 47 E CA . 17125 1 380 . 1 1 47 47 GLU CB C 13 28.464 0.127 . 1 . . . . 47 E CB . 17125 1 381 . 1 1 47 47 GLU CG C 13 37.051 0.074 . 1 . . . . 47 E CG . 17125 1 382 . 1 1 47 47 GLU N N 15 112.545 0.082 . 1 . . . . 47 E N . 17125 1 383 . 1 1 48 48 SER H H 1 7.460 0.024 . 1 . . . . 48 S HN . 17125 1 384 . 1 1 48 48 SER HA H 1 4.370 0.006 . 1 . . . . 48 S HA . 17125 1 385 . 1 1 48 48 SER HB2 H 1 3.928 0.007 . . . . . . 48 S HB# . 17125 1 386 . 1 1 48 48 SER HB3 H 1 3.928 0.007 . . . . . . 48 S HB# . 17125 1 387 . 1 1 48 48 SER C C 13 174.988 0.010 . 1 . . . . 48 S C . 17125 1 388 . 1 1 48 48 SER CA C 13 59.123 0.153 . 1 . . . . 48 S CA . 17125 1 389 . 1 1 48 48 SER CB C 13 56.636 15.200 . 1 . . . . 48 S CB . 17125 1 390 . 1 1 48 48 SER N N 15 114.681 0.065 . 1 . . . . 48 S N . 17125 1 391 . 1 1 49 49 PHE H H 1 7.369 0.028 . 1 . . . . 49 F HN . 17125 1 392 . 1 1 49 49 PHE HA H 1 5.057 0.028 . 1 . . . . 49 F HA . 17125 1 393 . 1 1 49 49 PHE HB2 H 1 3.136 0.032 . . . . . . 49 F HB# . 17125 1 394 . 1 1 49 49 PHE HB3 H 1 3.136 0.032 . . . . . . 49 F HB# . 17125 1 395 . 1 1 49 49 PHE HD1 H 1 7.231 0.014 . . . . . . 49 F HD# . 17125 1 396 . 1 1 49 49 PHE HD2 H 1 7.231 0.014 . . . . . . 49 F HD# . 17125 1 397 . 1 1 49 49 PHE HZ H 1 7.230 0.027 . 1 . . . . 49 F Hz . 17125 1 398 . 1 1 49 49 PHE CA C 13 53.387 0.010 . 1 . . . . 49 F CA . 17125 1 399 . 1 1 49 49 PHE CB C 13 37.093 0.167 . 1 . . . . 49 F CB . 17125 1 400 . 1 1 49 49 PHE N N 15 125.097 0.051 . 1 . . . . 49 F N . 17125 1 401 . 1 1 50 50 PRO HA H 1 4.359 0.034 . 1 . . . . 50 P HA . 17125 1 402 . 1 1 50 50 PRO HB2 H 1 2.170 0.018 . . . . . . 50 P HB1 . 17125 1 403 . 1 1 50 50 PRO HB3 H 1 2.066 0.035 . 2 . . . . 50 P HB2 . 17125 1 404 . 1 1 50 50 PRO HD2 H 1 3.950 0.015 . . . . . . 50 P HD1 . 17125 1 405 . 1 1 50 50 PRO HD3 H 1 3.704 0.010 . 2 . . . . 50 P HD2 . 17125 1 406 . 1 1 50 50 PRO HG2 H 1 2.295 0.010 . . . . . . 50 P HG1 . 17125 1 407 . 1 1 50 50 PRO HG3 H 1 2.436 0.017 . 2 . . . . 50 P HG2 . 17125 1 408 . 1 1 50 50 PRO C C 13 176.757 0.010 . 1 . . . . 50 P C . 17125 1 409 . 1 1 50 50 PRO CA C 13 64.352 0.008 . 1 . . . . 50 P CA . 17125 1 410 . 1 1 50 50 PRO CB C 13 31.523 0.104 . 1 . . . . 50 P CB . 17125 1 411 . 1 1 50 50 PRO CD C 13 50.170 0.162 . 1 . . . . 50 P CD . 17125 1 412 . 1 1 50 50 PRO CG C 13 27.124 0.010 . 1 . . . . 50 P CG . 17125 1 413 . 1 1 51 51 LYS H H 1 7.383 0.030 . 1 . . . . 51 K HN . 17125 1 414 . 1 1 51 51 LYS HA H 1 4.483 0.014 . 1 . . . . 51 K HA . 17125 1 415 . 1 1 51 51 LYS HB2 H 1 1.768 0.017 . . . . . . 51 K HB1 . 17125 1 416 . 1 1 51 51 LYS HB3 H 1 1.674 0.008 . 2 . . . . 51 K HB2 . 17125 1 417 . 1 1 51 51 LYS HE2 H 1 3.050 0.006 . . . . . . 51 K HE# . 17125 1 418 . 1 1 51 51 LYS HE3 H 1 3.050 0.006 . . . . . . 51 K HE# . 17125 1 419 . 1 1 51 51 LYS HG2 H 1 1.420 0.008 . . . . . . 51 K HG# . 17125 1 420 . 1 1 51 51 LYS HG3 H 1 1.420 0.008 . . . . . . 51 K HG# . 17125 1 421 . 1 1 51 51 LYS C C 13 173.415 0.010 . 1 . . . . 51 K C . 17125 1 422 . 1 1 51 51 LYS CA C 13 55.059 0.010 . 1 . . . . 51 K CA . 17125 1 423 . 1 1 51 51 LYS CB C 13 34.152 0.110 . 1 . . . . 51 K CB . 17125 1 424 . 1 1 51 51 LYS CE C 13 41.603 0.021 . 1 . . . . 51 K CE . 17125 1 425 . 1 1 51 51 LYS CG C 13 24.421 0.022 . 1 . . . . 51 K CG . 17125 1 426 . 1 1 51 51 LYS N N 15 116.837 0.122 . 1 . . . . 51 K N . 17125 1 427 . 1 1 52 52 ARG H H 1 8.364 0.033 . 1 . . . . 52 R HN . 17125 1 428 . 1 1 52 52 ARG HA H 1 4.487 0.018 . 1 . . . . 52 R HA . 17125 1 429 . 1 1 52 52 ARG HB2 H 1 1.433 0.013 . . . . . . 52 R HB# . 17125 1 430 . 1 1 52 52 ARG HB3 H 1 1.433 0.013 . . . . . . 52 R HB# . 17125 1 431 . 1 1 52 52 ARG HD2 H 1 2.764 0.002 . . . . . . 52 R HD1 . 17125 1 432 . 1 1 52 52 ARG HD3 H 1 2.494 0.016 . 2 . . . . 52 R HD2 . 17125 1 433 . 1 1 52 52 ARG HE H 1 6.832 0.025 . 1 . . . . 52 R HE . 17125 1 434 . 1 1 52 52 ARG HG2 H 1 1.161 0.009 . . . . . . 52 R HG# . 17125 1 435 . 1 1 52 52 ARG HG3 H 1 1.161 0.009 . . . . . . 52 R HG# . 17125 1 436 . 1 1 52 52 ARG CA C 13 52.702 0.010 . 1 . . . . 52 R CA . 17125 1 437 . 1 1 52 52 ARG CB C 13 30.816 0.115 . 1 . . . . 52 R CB . 17125 1 438 . 1 1 52 52 ARG CD C 13 42.986 0.168 . 1 . . . . 52 R CD . 17125 1 439 . 1 1 52 52 ARG CG C 13 25.076 0.010 . 1 . . . . 52 R CG . 17125 1 440 . 1 1 52 52 ARG N N 15 121.385 0.039 . 1 . . . . 52 R N . 17125 1 441 . 1 1 52 52 ARG NE N 15 83.308 0.167 . 1 . . . . 52 R NE . 17125 1 442 . 1 1 53 53 PRO HA H 1 4.664 0.024 . 1 . . . . 53 P HA . 17125 1 443 . 1 1 53 53 PRO HB2 H 1 2.506 0.011 . . . . . . 53 P HB1 . 17125 1 444 . 1 1 53 53 PRO HB3 H 1 2.151 0.017 . 2 . . . . 53 P HB2 . 17125 1 445 . 1 1 53 53 PRO HD2 H 1 3.695 0.003 . . . . . . 53 P HD1 . 17125 1 446 . 1 1 53 53 PRO HD3 H 1 3.793 0.004 . 2 . . . . 53 P HD2 . 17125 1 447 . 1 1 53 53 PRO HG2 H 1 1.878 0.002 . . . . . . 53 P HG1 . 17125 1 448 . 1 1 53 53 PRO HG3 H 1 2.063 0.006 . 2 . . . . 53 P HG2 . 17125 1 449 . 1 1 53 53 PRO C C 13 176.688 0.010 . 1 . . . . 53 P C . 17125 1 450 . 1 1 53 53 PRO CA C 13 62.360 0.012 . 1 . . . . 53 P CA . 17125 1 451 . 1 1 53 53 PRO CD C 13 49.891 0.079 . 1 . . . . 53 P CD . 17125 1 452 . 1 1 54 54 LEU H H 1 9.656 0.031 . 1 . . . . 54 L HN . 17125 1 453 . 1 1 54 54 LEU HA H 1 4.550 0.018 . 1 . . . . 54 L HA . 17125 1 454 . 1 1 54 54 LEU HB2 H 1 1.530 0.008 . . . . . . 54 L HB1 . 17125 1 455 . 1 1 54 54 LEU HB3 H 1 1.178 0.010 . 2 . . . . 54 L HB2 . 17125 1 456 . 1 1 54 54 LEU HD11 H 1 0.400 0.012 . . . . . . 54 L HD1# . 17125 1 457 . 1 1 54 54 LEU HD12 H 1 0.400 0.012 . . . . . . 54 L HD1# . 17125 1 458 . 1 1 54 54 LEU HD13 H 1 0.400 0.012 . . . . . . 54 L HD1# . 17125 1 459 . 1 1 54 54 LEU HD21 H 1 0.691 0.012 . . . . . . 54 L HD2# . 17125 1 460 . 1 1 54 54 LEU HD22 H 1 0.691 0.012 . . . . . . 54 L HD2# . 17125 1 461 . 1 1 54 54 LEU HD23 H 1 0.691 0.012 . . . . . . 54 L HD2# . 17125 1 462 . 1 1 54 54 LEU HG H 1 1.551 0.012 . 1 . . . . 54 L HG . 17125 1 463 . 1 1 54 54 LEU CA C 13 53.097 0.126 . 1 . . . . 54 L CA . 17125 1 464 . 1 1 54 54 LEU CB C 13 40.328 0.081 . 1 . . . . 54 L CB . 17125 1 465 . 1 1 54 54 LEU CD1 C 13 25.743 0.077 . 2 . . . . 54 L CD1 . 17125 1 466 . 1 1 54 54 LEU CD2 C 13 22.655 0.053 . 2 . . . . 54 L CD2 . 17125 1 467 . 1 1 54 54 LEU CG C 13 26.559 0.030 . 1 . . . . 54 L CG . 17125 1 468 . 1 1 54 54 LEU N N 15 123.259 0.115 . 1 . . . . 54 L N . 17125 1 469 . 1 1 55 55 PRO HA H 1 4.625 0.013 . 1 . . . . 55 P HA . 17125 1 470 . 1 1 55 55 PRO HB2 H 1 2.486 0.006 . . . . . . 55 P HB1 . 17125 1 471 . 1 1 55 55 PRO HB3 H 1 2.149 0.002 . 2 . . . . 55 P HB2 . 17125 1 472 . 1 1 55 55 PRO HD2 H 1 4.044 0.013 . . . . . . 55 P HD1 . 17125 1 473 . 1 1 55 55 PRO HD3 H 1 3.689 0.007 . 2 . . . . 55 P HD2 . 17125 1 474 . 1 1 55 55 PRO HG2 H 1 2.123 0.013 . . . . . . 55 P HG# . 17125 1 475 . 1 1 55 55 PRO HG3 H 1 2.123 0.013 . . . . . . 55 P HG# . 17125 1 476 . 1 1 55 55 PRO C C 13 177.274 0.010 . 1 . . . . 55 P C . 17125 1 477 . 1 1 55 55 PRO CB C 13 32.796 0.075 . 1 . . . . 55 P CB . 17125 1 478 . 1 1 55 55 PRO CD C 13 48.314 9.589 . 1 . . . . 55 P CD . 17125 1 479 . 1 1 55 55 PRO CG C 13 27.313 0.091 . 1 . . . . 55 P CG . 17125 1 480 . 1 1 56 56 GLU H H 1 9.300 0.037 . 1 . . . . 56 E HN . 17125 1 481 . 1 1 56 56 GLU HA H 1 3.986 0.016 . 1 . . . . 56 E HA . 17125 1 482 . 1 1 56 56 GLU HB2 H 1 2.455 0.021 . . . . . . 56 E HB1 . 17125 1 483 . 1 1 56 56 GLU HB3 H 1 2.248 0.038 . 2 . . . . 56 E HB2 . 17125 1 484 . 1 1 56 56 GLU HG2 H 1 2.320 0.035 . . . . . . 56 E HG1 . 17125 1 485 . 1 1 56 56 GLU HG3 H 1 2.181 0.022 . 2 . . . . 56 E HG2 . 17125 1 486 . 1 1 56 56 GLU C C 13 174.387 0.010 . 1 . . . . 56 E C . 17125 1 487 . 1 1 56 56 GLU CA C 13 57.608 0.047 . 1 . . . . 56 E CA . 17125 1 488 . 1 1 56 56 GLU CB C 13 31.569 0.034 . 1 . . . . 56 E CB . 17125 1 489 . 1 1 56 56 GLU CG C 13 37.273 0.050 . 1 . . . . 56 E CG . 17125 1 490 . 1 1 56 56 GLU N N 15 113.872 0.152 . 1 . . . . 56 E N . 17125 1 491 . 1 1 57 57 ARG H H 1 7.805 0.018 . 1 . . . . 57 R HN . 17125 1 492 . 1 1 57 57 ARG HA H 1 4.716 0.009 . 1 . . . . 57 R HA . 17125 1 493 . 1 1 57 57 ARG HB2 H 1 2.559 0.042 . . . . . . 57 R HB1 . 17125 1 494 . 1 1 57 57 ARG HB3 H 1 2.154 0.020 . 2 . . . . 57 R HB2 . 17125 1 495 . 1 1 57 57 ARG HG2 H 1 1.069 0.011 . . . . . . 57 R HG1 . 17125 1 496 . 1 1 57 57 ARG HG3 H 1 1.569 0.010 . 2 . . . . 57 R HG2 . 17125 1 497 . 1 1 57 57 ARG C C 13 173.972 0.010 . 1 . . . . 57 R C . 17125 1 498 . 1 1 57 57 ARG CA C 13 55.018 0.010 . 1 . . . . 57 R CA . 17125 1 499 . 1 1 57 57 ARG CB C 13 33.825 0.175 . 1 . . . . 57 R CB . 17125 1 500 . 1 1 57 57 ARG N N 15 113.461 0.070 . 1 . . . . 57 R N . 17125 1 501 . 1 1 58 58 THR H H 1 8.610 0.024 . 1 . . . . 58 T HN . 17125 1 502 . 1 1 58 58 THR HA H 1 4.496 0.027 . 1 . . . . 58 T HA . 17125 1 503 . 1 1 58 58 THR HB H 1 4.217 0.008 . 1 . . . . 58 T HB . 17125 1 504 . 1 1 58 58 THR HG21 H 1 1.237 0.020 . . . . . . 58 T HG2# . 17125 1 505 . 1 1 58 58 THR HG22 H 1 1.237 0.020 . . . . . . 58 T HG2# . 17125 1 506 . 1 1 58 58 THR HG23 H 1 1.237 0.020 . . . . . . 58 T HG2# . 17125 1 507 . 1 1 58 58 THR C C 13 173.520 0.010 . 1 . . . . 58 T C . 17125 1 508 . 1 1 58 58 THR CA C 13 62.982 0.257 . 1 . . . . 58 T CA . 17125 1 509 . 1 1 58 58 THR CB C 13 68.556 0.170 . 1 . . . . 58 T CB . 17125 1 510 . 1 1 58 58 THR CG2 C 13 21.174 0.046 . 1 . . . . 58 T CG2 . 17125 1 511 . 1 1 58 58 THR N N 15 119.329 0.145 . 1 . . . . 58 T N . 17125 1 512 . 1 1 59 59 ASN H H 1 9.760 0.026 . 1 . . . . 59 N HN . 17125 1 513 . 1 1 59 59 ASN HA H 1 5.112 0.019 . 1 . . . . 59 N HA . 17125 1 514 . 1 1 59 59 ASN HB2 H 1 2.377 0.012 . . . . . . 59 N HB1 . 17125 1 515 . 1 1 59 59 ASN HB3 H 1 3.202 0.011 . 2 . . . . 59 N HB2 . 17125 1 516 . 1 1 59 59 ASN HD21 H 1 6.983 0.023 . 2 . . . . 59 N HD21 . 17125 1 517 . 1 1 59 59 ASN HD22 H 1 8.017 0.029 . 2 . . . . 59 N HD22 . 17125 1 518 . 1 1 59 59 ASN C C 13 171.810 0.010 . 1 . . . . 59 N C . 17125 1 519 . 1 1 59 59 ASN CA C 13 52.811 0.010 . 1 . . . . 59 N CA . 17125 1 520 . 1 1 59 59 ASN CB C 13 39.526 0.169 . 1 . . . . 59 N CB . 17125 1 521 . 1 1 59 59 ASN N N 15 127.458 0.137 . 1 . . . . 59 N N . 17125 1 522 . 1 1 59 59 ASN ND2 N 15 111.558 0.073 . 1 . . . . 59 N ND2 . 17125 1 523 . 1 1 60 60 VAL H H 1 9.329 0.028 . 1 . . . . 60 V HN . 17125 1 524 . 1 1 60 60 VAL HA H 1 4.946 0.020 . 1 . . . . 60 V HA . 17125 1 525 . 1 1 60 60 VAL HB H 1 1.937 0.010 . 1 . . . . 60 V HB . 17125 1 526 . 1 1 60 60 VAL HG11 H 1 0.688 0.010 . . . . . . 60 V HG1# . 17125 1 527 . 1 1 60 60 VAL HG12 H 1 0.688 0.010 . . . . . . 60 V HG1# . 17125 1 528 . 1 1 60 60 VAL HG13 H 1 0.688 0.010 . . . . . . 60 V HG1# . 17125 1 529 . 1 1 60 60 VAL HG21 H 1 0.442 0.010 . . . . . . 60 V HG2# . 17125 1 530 . 1 1 60 60 VAL HG22 H 1 0.442 0.010 . . . . . . 60 V HG2# . 17125 1 531 . 1 1 60 60 VAL HG23 H 1 0.442 0.010 . . . . . . 60 V HG2# . 17125 1 532 . 1 1 60 60 VAL C C 13 173.537 0.010 . 1 . . . . 60 V C . 17125 1 533 . 1 1 60 60 VAL CA C 13 60.206 0.254 . 1 . . . . 60 V CA . 17125 1 534 . 1 1 60 60 VAL CB C 13 32.442 0.049 . 1 . . . . 60 V CB . 17125 1 535 . 1 1 60 60 VAL CG1 C 13 21.419 0.132 . 2 . . . . 60 V CG1 . 17125 1 536 . 1 1 60 60 VAL CG2 C 13 21.300 0.131 . 2 . . . . 60 V CG2 . 17125 1 537 . 1 1 60 60 VAL N N 15 126.283 0.115 . 1 . . . . 60 V N . 17125 1 538 . 1 1 61 61 VAL H H 1 8.790 0.030 . 1 . . . . 61 V HN . 17125 1 539 . 1 1 61 61 VAL HA H 1 4.784 0.011 . 1 . . . . 61 V HA . 17125 1 540 . 1 1 61 61 VAL HB H 1 1.669 0.009 . 1 . . . . 61 V HB . 17125 1 541 . 1 1 61 61 VAL HG11 H 1 0.502 0.009 . . . . . . 61 V HG1# . 17125 1 542 . 1 1 61 61 VAL HG12 H 1 0.502 0.009 . . . . . . 61 V HG1# . 17125 1 543 . 1 1 61 61 VAL HG13 H 1 0.502 0.009 . . . . . . 61 V HG1# . 17125 1 544 . 1 1 61 61 VAL HG21 H 1 -0.008 0.009 . . . . . . 61 V HG2# . 17125 1 545 . 1 1 61 61 VAL HG22 H 1 -0.008 0.009 . . . . . . 61 V HG2# . 17125 1 546 . 1 1 61 61 VAL HG23 H 1 -0.008 0.009 . . . . . . 61 V HG2# . 17125 1 547 . 1 1 61 61 VAL C C 13 174.159 0.010 . 1 . . . . 61 V C . 17125 1 548 . 1 1 61 61 VAL CA C 13 59.498 0.181 . 1 . . . . 61 V CA . 17125 1 549 . 1 1 61 61 VAL CB C 13 32.953 0.163 . 1 . . . . 61 V CB . 17125 1 550 . 1 1 61 61 VAL CG1 C 13 19.788 0.028 . 2 . . . . 61 V CG1 . 17125 1 551 . 1 1 61 61 VAL CG2 C 13 19.179 0.058 . 2 . . . . 61 V CG2 . 17125 1 552 . 1 1 61 61 VAL N N 15 126.756 0.067 . 1 . . . . 61 V N . 17125 1 553 . 1 1 62 62 LEU H H 1 8.252 0.037 . 1 . . . . 62 L HN . 17125 1 554 . 1 1 62 62 LEU HA H 1 4.830 0.022 . 1 . . . . 62 L HA . 17125 1 555 . 1 1 62 62 LEU HB2 H 1 1.622 0.008 . . . . . . 62 L HB1 . 17125 1 556 . 1 1 62 62 LEU HB3 H 1 0.780 0.015 . 2 . . . . 62 L HB2 . 17125 1 557 . 1 1 62 62 LEU HD11 H 1 0.494 0.008 . . . . . . 62 L HD# . 17125 1 558 . 1 1 62 62 LEU HD12 H 1 0.494 0.008 . . . . . . 62 L HD# . 17125 1 559 . 1 1 62 62 LEU HD13 H 1 0.494 0.008 . . . . . . 62 L HD# . 17125 1 560 . 1 1 62 62 LEU HD21 H 1 0.494 0.008 . . . . . . 62 L HD# . 17125 1 561 . 1 1 62 62 LEU HD22 H 1 0.494 0.008 . . . . . . 62 L HD# . 17125 1 562 . 1 1 62 62 LEU HD23 H 1 0.494 0.008 . . . . . . 62 L HD# . 17125 1 563 . 1 1 62 62 LEU HG H 1 1.277 0.010 . 1 . . . . 62 L HG . 17125 1 564 . 1 1 62 62 LEU C C 13 174.823 0.010 . 1 . . . . 62 L C . 17125 1 565 . 1 1 62 62 LEU CA C 13 52.746 0.019 . 1 . . . . 62 L CA . 17125 1 566 . 1 1 62 62 LEU CB C 13 42.517 0.083 . 1 . . . . 62 L CB . 17125 1 567 . 1 1 62 62 LEU CD1 C 13 23.324 0.086 . . . . . . 62 L CD . 17125 1 568 . 1 1 62 62 LEU CD2 C 13 23.324 0.086 . . . . . . 62 L CD . 17125 1 569 . 1 1 62 62 LEU CG C 13 27.203 0.066 . 1 . . . . 62 L CG . 17125 1 570 . 1 1 62 62 LEU N N 15 128.842 0.136 . 1 . . . . 62 L N . 17125 1 571 . 1 1 63 63 THR H H 1 8.562 0.029 . 1 . . . . 63 T HN . 17125 1 572 . 1 1 63 63 THR HA H 1 4.861 0.036 . 1 . . . . 63 T HA . 17125 1 573 . 1 1 63 63 THR HB H 1 3.839 0.010 . 1 . . . . 63 T HB . 17125 1 574 . 1 1 63 63 THR HG21 H 1 1.017 0.016 . . . . . . 63 T HG2# . 17125 1 575 . 1 1 63 63 THR HG22 H 1 1.017 0.016 . . . . . . 63 T HG2# . 17125 1 576 . 1 1 63 63 THR HG23 H 1 1.017 0.016 . . . . . . 63 T HG2# . 17125 1 577 . 1 1 63 63 THR CA C 13 58.553 0.153 . 1 . . . . 63 T CA . 17125 1 578 . 1 1 63 63 THR CB C 13 68.996 0.153 . 1 . . . . 63 T CB . 17125 1 579 . 1 1 63 63 THR CG2 C 13 17.372 0.080 . 1 . . . . 63 T CG2 . 17125 1 580 . 1 1 63 63 THR N N 15 120.322 0.082 . 1 . . . . 63 T N . 17125 1 581 . 1 1 64 64 HIS HA H 1 4.798 0.014 . 1 . . . . 64 H HA . 17125 1 582 . 1 1 64 64 HIS HB2 H 1 3.479 0.020 . . . . . . 64 H HB1 . 17125 1 583 . 1 1 64 64 HIS HB3 H 1 3.389 0.026 . 2 . . . . 64 H HB2 . 17125 1 584 . 1 1 64 64 HIS HD2 H 1 7.433 0.001 . 1 . . . . 64 H HD2 . 17125 1 585 . 1 1 64 64 HIS HE1 H 1 8.520 0.004 . 1 . . . . 64 H HE1 . 17125 1 586 . 1 1 64 64 HIS CB C 13 27.670 0.018 . 1 . . . . 64 H CB . 17125 1 587 . 1 1 64 64 HIS CD2 C 13 119.796 0.010 . 1 . . . . 64 H CD2 . 17125 1 588 . 1 1 65 65 GLN H H 1 8.557 0.017 . 1 . . . . 65 Q HN . 17125 1 589 . 1 1 65 65 GLN HA H 1 4.181 0.023 . 1 . . . . 65 Q HA . 17125 1 590 . 1 1 65 65 GLN HB2 H 1 2.125 0.020 . . . . . . 65 Q HB# . 17125 1 591 . 1 1 65 65 GLN HB3 H 1 2.125 0.020 . . . . . . 65 Q HB# . 17125 1 592 . 1 1 65 65 GLN HE21 H 1 7.992 0.021 . 2 . . . . 65 Q HE21 . 17125 1 593 . 1 1 65 65 GLN HE22 H 1 6.874 0.027 . 2 . . . . 65 Q HE22 . 17125 1 594 . 1 1 65 65 GLN HG2 H 1 2.429 0.009 . . . . . . 65 Q HG# . 17125 1 595 . 1 1 65 65 GLN HG3 H 1 2.429 0.009 . . . . . . 65 Q HG# . 17125 1 596 . 1 1 65 65 GLN C C 13 176.545 0.010 . 1 . . . . 65 Q C . 17125 1 597 . 1 1 65 65 GLN CA C 13 56.759 0.076 . 1 . . . . 65 Q CA . 17125 1 598 . 1 1 65 65 GLN CB C 13 27.667 0.016 . 1 . . . . 65 Q CB . 17125 1 599 . 1 1 65 65 GLN CG C 13 32.861 0.018 . 1 . . . . 65 Q CG . 17125 1 600 . 1 1 65 65 GLN N N 15 122.724 0.060 . 1 . . . . 65 Q N . 17125 1 601 . 1 1 65 65 GLN NE2 N 15 112.288 0.099 . 1 . . . . 65 Q NE2 . 17125 1 602 . 1 1 66 66 GLU H H 1 8.885 0.026 . 1 . . . . 66 E HN . 17125 1 603 . 1 1 66 66 GLU HA H 1 3.372 0.011 . 1 . . . . 66 E HA . 17125 1 604 . 1 1 66 66 GLU HB2 H 1 2.036 0.035 . . . . . . 66 E HB1 . 17125 1 605 . 1 1 66 66 GLU HB3 H 1 1.952 0.010 . 2 . . . . 66 E HB2 . 17125 1 606 . 1 1 66 66 GLU HG2 H 1 2.308 0.008 . . . . . . 66 E HG# . 17125 1 607 . 1 1 66 66 GLU HG3 H 1 2.308 0.008 . . . . . . 66 E HG# . 17125 1 608 . 1 1 66 66 GLU C C 13 176.447 0.010 . 1 . . . . 66 E C . 17125 1 609 . 1 1 66 66 GLU CA C 13 58.837 0.115 . 1 . . . . 66 E CA . 17125 1 610 . 1 1 66 66 GLU CB C 13 29.249 0.105 . 1 . . . . 66 E CB . 17125 1 611 . 1 1 66 66 GLU N N 15 128.115 0.062 . 1 . . . . 66 E N . 17125 1 612 . 1 1 67 67 ASP H H 1 8.494 0.024 . 1 . . . . 67 D HN . 17125 1 613 . 1 1 67 67 ASP HA H 1 4.763 0.011 . 1 . . . . 67 D HA . 17125 1 614 . 1 1 67 67 ASP HB2 H 1 2.948 0.005 . . . . . . 67 D HB1 . 17125 1 615 . 1 1 67 67 ASP HB3 H 1 2.735 0.012 . 2 . . . . 67 D HB2 . 17125 1 616 . 1 1 67 67 ASP C C 13 114.126 61.809 . 1 . . . . 67 D C . 17125 1 617 . 1 1 67 67 ASP CA C 13 52.491 0.242 . 1 . . . . 67 D CA . 17125 1 618 . 1 1 67 67 ASP CB C 13 39.766 0.043 . 1 . . . . 67 D CB . 17125 1 619 . 1 1 67 67 ASP N N 15 116.244 0.089 . 1 . . . . 67 D N . 17125 1 620 . 1 1 68 68 TYR H H 1 7.245 0.024 . 1 . . . . 68 Y HN . 17125 1 621 . 1 1 68 68 TYR HA H 1 4.237 0.011 . 1 . . . . 68 Y HA . 17125 1 622 . 1 1 68 68 TYR HB2 H 1 3.030 0.019 . . . . . . 68 Y HB1 . 17125 1 623 . 1 1 68 68 TYR HB3 H 1 2.704 0.012 . 2 . . . . 68 Y HB2 . 17125 1 624 . 1 1 68 68 TYR HD1 H 1 7.003 0.033 . . . . . . 68 Y HD# . 17125 1 625 . 1 1 68 68 TYR HD2 H 1 7.003 0.033 . . . . . . 68 Y HD# . 17125 1 626 . 1 1 68 68 TYR HE1 H 1 6.776 0.042 . . . . . . 68 Y HE# . 17125 1 627 . 1 1 68 68 TYR HE2 H 1 6.776 0.042 . . . . . . 68 Y HE# . 17125 1 628 . 1 1 68 68 TYR C C 13 174.660 0.010 . 1 . . . . 68 Y C . 17125 1 629 . 1 1 68 68 TYR CA C 13 60.606 0.094 . 1 . . . . 68 Y CA . 17125 1 630 . 1 1 68 68 TYR CB C 13 39.253 0.154 . 1 . . . . 68 Y CB . 17125 1 631 . 1 1 68 68 TYR CD1 C 13 132.241 0.049 . . . . . . 68 Y CD# . 17125 1 632 . 1 1 68 68 TYR CD2 C 13 132.241 0.049 . . . . . . 68 Y CD# . 17125 1 633 . 1 1 68 68 TYR CE1 C 13 118.289 0.524 . . . . . . 68 Y CE# . 17125 1 634 . 1 1 68 68 TYR CE2 C 13 118.289 0.524 . . . . . . 68 Y CE# . 17125 1 635 . 1 1 68 68 TYR N N 15 121.602 0.045 . 1 . . . . 68 Y N . 17125 1 636 . 1 1 69 69 GLN H H 1 7.777 0.028 . 1 . . . . 69 Q HN . 17125 1 637 . 1 1 69 69 GLN HA H 1 4.381 0.017 . 1 . . . . 69 Q HA . 17125 1 638 . 1 1 69 69 GLN HB2 H 1 1.969 0.012 . . . . . . 69 Q HB1 . 17125 1 639 . 1 1 69 69 GLN HB3 H 1 1.821 0.012 . 2 . . . . 69 Q HB2 . 17125 1 640 . 1 1 69 69 GLN HE21 H 1 7.489 0.019 . 2 . . . . 69 Q HE21 . 17125 1 641 . 1 1 69 69 GLN HE22 H 1 6.871 0.005 . 2 . . . . 69 Q HE22 . 17125 1 642 . 1 1 69 69 GLN HG2 H 1 2.369 0.015 . . . . . . 69 Q HG# . 17125 1 643 . 1 1 69 69 GLN HG3 H 1 2.369 0.015 . . . . . . 69 Q HG# . 17125 1 644 . 1 1 69 69 GLN C C 13 173.501 0.010 . 1 . . . . 69 Q C . 17125 1 645 . 1 1 69 69 GLN CA C 13 54.431 0.008 . 1 . . . . 69 Q CA . 17125 1 646 . 1 1 69 69 GLN CB C 13 30.719 0.064 . 1 . . . . 69 Q CB . 17125 1 647 . 1 1 69 69 GLN CG C 13 33.228 0.023 . 1 . . . . 69 Q CG . 17125 1 648 . 1 1 69 69 GLN N N 15 126.435 0.067 . 1 . . . . 69 Q N . 17125 1 649 . 1 1 69 69 GLN NE2 N 15 113.115 0.087 . 1 . . . . 69 Q NE2 . 17125 1 650 . 1 1 70 70 ALA H H 1 8.553 0.039 . 1 . . . . 70 A HN . 17125 1 651 . 1 1 70 70 ALA HA H 1 4.436 0.023 . 1 . . . . 70 A HA . 17125 1 652 . 1 1 70 70 ALA HB1 H 1 1.165 0.011 . . . . . . 70 A HB# . 17125 1 653 . 1 1 70 70 ALA HB2 H 1 1.165 0.011 . . . . . . 70 A HB# . 17125 1 654 . 1 1 70 70 ALA HB3 H 1 1.165 0.011 . . . . . . 70 A HB# . 17125 1 655 . 1 1 70 70 ALA C C 13 174.769 0.010 . 1 . . . . 70 A C . 17125 1 656 . 1 1 70 70 ALA CA C 13 51.013 0.265 . 1 . . . . 70 A CA . 17125 1 657 . 1 1 70 70 ALA CB C 13 19.697 0.134 . 1 . . . . 70 A CB . 17125 1 658 . 1 1 70 70 ALA N N 15 127.098 0.113 . 1 . . . . 70 A N . 17125 1 659 . 1 1 71 71 GLN H H 1 8.685 0.025 . 1 . . . . 71 Q HN . 17125 1 660 . 1 1 71 71 GLN HA H 1 4.177 0.010 . 1 . . . . 71 Q HA . 17125 1 661 . 1 1 71 71 GLN HB2 H 1 2.141 0.010 . . . . . . 71 Q HB# . 17125 1 662 . 1 1 71 71 GLN HB3 H 1 2.141 0.010 . . . . . . 71 Q HB# . 17125 1 663 . 1 1 71 71 GLN HG2 H 1 2.492 0.011 . . . . . . 71 Q HG# . 17125 1 664 . 1 1 71 71 GLN HG3 H 1 2.492 0.011 . . . . . . 71 Q HG# . 17125 1 665 . 1 1 71 71 GLN C C 13 177.705 0.010 . 1 . . . . 71 Q C . 17125 1 666 . 1 1 71 71 GLN CA C 13 57.983 0.055 . 1 . . . . 71 Q CA . 17125 1 667 . 1 1 71 71 GLN CB C 13 27.763 0.154 . 1 . . . . 71 Q CB . 17125 1 668 . 1 1 71 71 GLN CG C 13 33.192 0.040 . 1 . . . . 71 Q CG . 17125 1 669 . 1 1 71 71 GLN N N 15 123.790 0.085 . 1 . . . . 71 Q N . 17125 1 670 . 1 1 72 72 GLY H H 1 9.128 0.032 . 1 . . . . 72 G HN . 17125 1 671 . 1 1 72 72 GLY HA2 H 1 4.368 0.012 . . . . . . 72 G HA1 . 17125 1 672 . 1 1 72 72 GLY HA3 H 1 3.816 0.011 . 2 . . . . 72 G HA2 . 17125 1 673 . 1 1 72 72 GLY C C 13 172.547 0.010 . 1 . . . . 72 G C . 17125 1 674 . 1 1 72 72 GLY CA C 13 45.130 0.197 . 1 . . . . 72 G CA . 17125 1 675 . 1 1 72 72 GLY N N 15 113.911 0.068 . 1 . . . . 72 G N . 17125 1 676 . 1 1 73 73 ALA H H 1 8.130 0.026 . 1 . . . . 73 A HN . 17125 1 677 . 1 1 73 73 ALA HA H 1 4.932 0.010 . 1 . . . . 73 A HA . 17125 1 678 . 1 1 73 73 ALA HB1 H 1 1.233 0.013 . . . . . . 73 A HB# . 17125 1 679 . 1 1 73 73 ALA HB2 H 1 1.233 0.013 . . . . . . 73 A HB# . 17125 1 680 . 1 1 73 73 ALA HB3 H 1 1.233 0.013 . . . . . . 73 A HB# . 17125 1 681 . 1 1 73 73 ALA C C 13 175.912 0.010 . 1 . . . . 73 A C . 17125 1 682 . 1 1 73 73 ALA CA C 13 49.729 0.118 . 1 . . . . 73 A CA . 17125 1 683 . 1 1 73 73 ALA CB C 13 20.464 0.084 . 1 . . . . 73 A CB . 17125 1 684 . 1 1 73 73 ALA N N 15 123.608 0.121 . 1 . . . . 73 A N . 17125 1 685 . 1 1 74 74 VAL H H 1 8.875 0.031 . 1 . . . . 74 V HN . 17125 1 686 . 1 1 74 74 VAL HA H 1 4.075 0.010 . 1 . . . . 74 V HA . 17125 1 687 . 1 1 74 74 VAL HB H 1 1.785 0.011 . 1 . . . . 74 V HB . 17125 1 688 . 1 1 74 74 VAL HG11 H 1 0.539 0.013 . . . . . . 74 V HG1# . 17125 1 689 . 1 1 74 74 VAL HG12 H 1 0.539 0.013 . . . . . . 74 V HG1# . 17125 1 690 . 1 1 74 74 VAL HG13 H 1 0.539 0.013 . . . . . . 74 V HG1# . 17125 1 691 . 1 1 74 74 VAL HG21 H 1 0.698 0.009 . . . . . . 74 V HG2# . 17125 1 692 . 1 1 74 74 VAL HG22 H 1 0.698 0.009 . . . . . . 74 V HG2# . 17125 1 693 . 1 1 74 74 VAL HG23 H 1 0.698 0.009 . . . . . . 74 V HG2# . 17125 1 694 . 1 1 74 74 VAL C C 13 174.413 0.010 . 1 . . . . 74 V C . 17125 1 695 . 1 1 74 74 VAL CA C 13 61.935 0.367 . 1 . . . . 74 V CA . 17125 1 696 . 1 1 74 74 VAL CB C 13 32.484 0.084 . 1 . . . . 74 V CB . 17125 1 697 . 1 1 74 74 VAL CG1 C 13 19.805 0.032 . 2 . . . . 74 V CG1 . 17125 1 698 . 1 1 74 74 VAL CG2 C 13 19.755 0.118 . 2 . . . . 74 V CG2 . 17125 1 699 . 1 1 74 74 VAL N N 15 123.658 0.088 . 1 . . . . 74 V N . 17125 1 700 . 1 1 75 75 VAL H H 1 8.615 0.031 . 1 . . . . 75 V HN . 17125 1 701 . 1 1 75 75 VAL HA H 1 4.756 0.014 . 1 . . . . 75 V HA . 17125 1 702 . 1 1 75 75 VAL HB H 1 2.062 0.013 . 1 . . . . 75 V HB . 17125 1 703 . 1 1 75 75 VAL HG11 H 1 0.954 0.008 . . . . . . 75 V HG1# . 17125 1 704 . 1 1 75 75 VAL HG12 H 1 0.954 0.008 . . . . . . 75 V HG1# . 17125 1 705 . 1 1 75 75 VAL HG13 H 1 0.954 0.008 . . . . . . 75 V HG1# . 17125 1 706 . 1 1 75 75 VAL HG21 H 1 0.890 0.015 . . . . . . 75 V HG2# . 17125 1 707 . 1 1 75 75 VAL HG22 H 1 0.890 0.015 . . . . . . 75 V HG2# . 17125 1 708 . 1 1 75 75 VAL HG23 H 1 0.890 0.015 . . . . . . 75 V HG2# . 17125 1 709 . 1 1 75 75 VAL C C 13 176.156 0.010 . 1 . . . . 75 V C . 17125 1 710 . 1 1 75 75 VAL CA C 13 61.491 0.151 . 1 . . . . 75 V CA . 17125 1 711 . 1 1 75 75 VAL CB C 13 32.039 0.137 . 1 . . . . 75 V CB . 17125 1 712 . 1 1 75 75 VAL CG1 C 13 21.919 0.064 . 2 . . . . 75 V CG1 . 17125 1 713 . 1 1 75 75 VAL CG2 C 13 21.632 0.030 . 2 . . . . 75 V CG2 . 17125 1 714 . 1 1 75 75 VAL N N 15 127.798 0.072 . 1 . . . . 75 V N . 17125 1 715 . 1 1 76 76 VAL H H 1 8.892 0.029 . 1 . . . . 76 V HN . 17125 1 716 . 1 1 76 76 VAL HA H 1 4.489 0.010 . 1 . . . . 76 V HA . 17125 1 717 . 1 1 76 76 VAL HB H 1 2.287 0.010 . 1 . . . . 76 V HB . 17125 1 718 . 1 1 76 76 VAL HG11 H 1 0.750 0.012 . . . . . . 76 V HG1# . 17125 1 719 . 1 1 76 76 VAL HG12 H 1 0.750 0.012 . . . . . . 76 V HG1# . 17125 1 720 . 1 1 76 76 VAL HG13 H 1 0.750 0.012 . . . . . . 76 V HG1# . 17125 1 721 . 1 1 76 76 VAL HG21 H 1 0.625 0.014 . . . . . . 76 V HG2# . 17125 1 722 . 1 1 76 76 VAL HG22 H 1 0.625 0.014 . . . . . . 76 V HG2# . 17125 1 723 . 1 1 76 76 VAL HG23 H 1 0.625 0.014 . . . . . . 76 V HG2# . 17125 1 724 . 1 1 76 76 VAL C C 13 175.192 0.010 . 1 . . . . 76 V C . 17125 1 725 . 1 1 76 76 VAL CA C 13 58.096 0.285 . 1 . . . . 76 V CA . 17125 1 726 . 1 1 76 76 VAL CB C 13 35.187 0.145 . 1 . . . . 76 V CB . 17125 1 727 . 1 1 76 76 VAL CG1 C 13 21.548 0.034 . 2 . . . . 76 V CG1 . 17125 1 728 . 1 1 76 76 VAL CG2 C 13 18.626 0.058 . 2 . . . . 76 V CG2 . 17125 1 729 . 1 1 76 76 VAL N N 15 120.555 0.072 . 1 . . . . 76 V N . 17125 1 730 . 1 1 77 77 HIS H H 1 8.928 0.035 . 1 . . . . 77 H HN . 17125 1 731 . 1 1 77 77 HIS HA H 1 5.597 0.019 . 1 . . . . 77 H HA . 17125 1 732 . 1 1 77 77 HIS HB2 H 1 3.610 0.011 . . . . . . 77 H HB1 . 17125 1 733 . 1 1 77 77 HIS HB3 H 1 3.137 0.013 . 2 . . . . 77 H HB2 . 17125 1 734 . 1 1 77 77 HIS HD2 H 1 7.437 0.016 . 1 . . . . 77 H HD2 . 17125 1 735 . 1 1 77 77 HIS HE1 H 1 8.483 0.013 . 1 . . . . 77 H HE1 . 17125 1 736 . 1 1 77 77 HIS C C 13 173.928 0.010 . 1 . . . . 77 H C . 17125 1 737 . 1 1 77 77 HIS CA C 13 53.794 0.105 . 1 . . . . 77 H CA . 17125 1 738 . 1 1 77 77 HIS CB C 13 29.873 0.175 . 1 . . . . 77 H CB . 17125 1 739 . 1 1 77 77 HIS CD2 C 13 121.957 0.010 . 1 . . . . 77 H CD2 . 17125 1 740 . 1 1 77 77 HIS CE1 C 13 136.183 0.010 . 1 . . . . 77 H CE1 . 17125 1 741 . 1 1 77 77 HIS N N 15 113.761 0.115 . 1 . . . . 77 H N . 17125 1 742 . 1 1 78 78 ASP H H 1 7.422 0.028 . 1 . . . . 78 D HN . 17125 1 743 . 1 1 78 78 ASP HA H 1 4.657 0.019 . 1 . . . . 78 D HA . 17125 1 744 . 1 1 78 78 ASP HB2 H 1 3.058 0.015 . . . . . . 78 D HB# . 17125 1 745 . 1 1 78 78 ASP HB3 H 1 3.058 0.015 . . . . . . 78 D HB# . 17125 1 746 . 1 1 78 78 ASP C C 13 174.770 0.010 . 1 . . . . 78 D C . 17125 1 747 . 1 1 78 78 ASP CA C 13 52.870 0.004 . 1 . . . . 78 D CA . 17125 1 748 . 1 1 78 78 ASP CB C 13 42.646 0.114 . 1 . . . . 78 D CB . 17125 1 749 . 1 1 78 78 ASP N N 15 115.056 0.153 . 1 . . . . 78 D N . 17125 1 750 . 1 1 79 79 VAL H H 1 8.432 0.034 . 1 . . . . 79 V HN . 17125 1 751 . 1 1 79 79 VAL HA H 1 3.476 0.013 . 1 . . . . 79 V HA . 17125 1 752 . 1 1 79 79 VAL HB H 1 1.890 0.012 . 1 . . . . 79 V HB . 17125 1 753 . 1 1 79 79 VAL HG11 H 1 0.680 0.011 . . . . . . 79 V HG# . 17125 1 754 . 1 1 79 79 VAL HG12 H 1 0.680 0.011 . . . . . . 79 V HG# . 17125 1 755 . 1 1 79 79 VAL HG13 H 1 0.680 0.011 . . . . . . 79 V HG# . 17125 1 756 . 1 1 79 79 VAL HG21 H 1 0.680 0.011 . . . . . . 79 V HG# . 17125 1 757 . 1 1 79 79 VAL HG22 H 1 0.680 0.011 . . . . . . 79 V HG# . 17125 1 758 . 1 1 79 79 VAL HG23 H 1 0.680 0.011 . . . . . . 79 V HG# . 17125 1 759 . 1 1 79 79 VAL C C 13 177.904 0.010 . 1 . . . . 79 V C . 17125 1 760 . 1 1 79 79 VAL CA C 13 66.065 0.111 . 1 . . . . 79 V CA . 17125 1 761 . 1 1 79 79 VAL CB C 13 31.560 0.129 . 1 . . . . 79 V CB . 17125 1 762 . 1 1 79 79 VAL CG1 C 13 21.855 0.239 . 2 . . . . 79 V CG1 . 17125 1 763 . 1 1 79 79 VAL CG2 C 13 21.203 0.061 . 2 . . . . 79 V CG2 . 17125 1 764 . 1 1 79 79 VAL N N 15 119.131 0.135 . 1 . . . . 79 V N . 17125 1 765 . 1 1 80 80 ALA H H 1 8.484 0.016 . 1 . . . . 80 A HN . 17125 1 766 . 1 1 80 80 ALA HA H 1 4.421 0.019 . 1 . . . . 80 A HA . 17125 1 767 . 1 1 80 80 ALA HB1 H 1 1.606 0.009 . . . . . . 80 A HB# . 17125 1 768 . 1 1 80 80 ALA HB2 H 1 1.606 0.009 . . . . . . 80 A HB# . 17125 1 769 . 1 1 80 80 ALA HB3 H 1 1.606 0.009 . . . . . . 80 A HB# . 17125 1 770 . 1 1 80 80 ALA C C 13 71.681 77.396 . 1 . . . . 80 A C . 17125 1 771 . 1 1 80 80 ALA CA C 13 55.370 0.132 . 1 . . . . 80 A CA . 17125 1 772 . 1 1 80 80 ALA CB C 13 17.002 0.164 . 1 . . . . 80 A CB . 17125 1 773 . 1 1 80 80 ALA N N 15 123.535 0.048 . 1 . . . . 80 A N . 17125 1 774 . 1 1 81 81 ALA H H 1 8.417 0.015 . 1 . . . . 81 A HN . 17125 1 775 . 1 1 81 81 ALA HA H 1 4.395 0.041 . 1 . . . . 81 A HA . 17125 1 776 . 1 1 81 81 ALA HB1 H 1 1.750 0.017 . . . . . . 81 A HB# . 17125 1 777 . 1 1 81 81 ALA HB2 H 1 1.750 0.017 . . . . . . 81 A HB# . 17125 1 778 . 1 1 81 81 ALA HB3 H 1 1.750 0.017 . . . . . . 81 A HB# . 17125 1 779 . 1 1 81 81 ALA C C 13 181.638 0.010 . 1 . . . . 81 A C . 17125 1 780 . 1 1 81 81 ALA CA C 13 54.940 0.072 . 1 . . . . 81 A CA . 17125 1 781 . 1 1 81 81 ALA CB C 13 18.834 0.079 . 1 . . . . 81 A CB . 17125 1 782 . 1 1 81 81 ALA N N 15 120.980 0.104 . 1 . . . . 81 A N . 17125 1 783 . 1 1 82 82 VAL H H 1 7.809 0.038 . 1 . . . . 82 V HN . 17125 1 784 . 1 1 82 82 VAL HA H 1 3.624 0.012 . 1 . . . . 82 V HA . 17125 1 785 . 1 1 82 82 VAL HB H 1 2.607 0.016 . 1 . . . . 82 V HB . 17125 1 786 . 1 1 82 82 VAL HG11 H 1 0.867 0.019 . . . . . . 82 V HG1# . 17125 1 787 . 1 1 82 82 VAL HG12 H 1 0.867 0.019 . . . . . . 82 V HG1# . 17125 1 788 . 1 1 82 82 VAL HG13 H 1 0.867 0.019 . . . . . . 82 V HG1# . 17125 1 789 . 1 1 82 82 VAL HG21 H 1 1.192 0.007 . . . . . . 82 V HG2# . 17125 1 790 . 1 1 82 82 VAL HG22 H 1 1.192 0.007 . . . . . . 82 V HG2# . 17125 1 791 . 1 1 82 82 VAL HG23 H 1 1.192 0.007 . . . . . . 82 V HG2# . 17125 1 792 . 1 1 82 82 VAL C C 13 177.741 0.010 . 1 . . . . 82 V C . 17125 1 793 . 1 1 82 82 VAL CA C 13 66.940 0.143 . 1 . . . . 82 V CA . 17125 1 794 . 1 1 82 82 VAL CB C 13 30.528 0.060 . 1 . . . . 82 V CB . 17125 1 795 . 1 1 82 82 VAL CG1 C 13 22.125 0.104 . 2 . . . . 82 V CG1 . 17125 1 796 . 1 1 82 82 VAL CG2 C 13 23.658 0.138 . 2 . . . . 82 V CG2 . 17125 1 797 . 1 1 82 82 VAL N N 15 120.581 0.030 . 1 . . . . 82 V N . 17125 1 798 . 1 1 83 83 PHE H H 1 7.974 0.036 . 1 . . . . 83 F HN . 17125 1 799 . 1 1 83 83 PHE HA H 1 4.635 0.016 . 1 . . . . 83 F HA . 17125 1 800 . 1 1 83 83 PHE HB2 H 1 3.435 0.016 . . . . . . 83 F HB1 . 17125 1 801 . 1 1 83 83 PHE HB3 H 1 3.107 0.017 . 2 . . . . 83 F HB2 . 17125 1 802 . 1 1 83 83 PHE HD1 H 1 7.483 0.020 . . . . . . 83 F HD# . 17125 1 803 . 1 1 83 83 PHE HD2 H 1 7.483 0.020 . . . . . . 83 F HD# . 17125 1 804 . 1 1 83 83 PHE HE1 H 1 7.586 0.010 . . . . . . 83 F HE# . 17125 1 805 . 1 1 83 83 PHE HE2 H 1 7.586 0.010 . . . . . . 83 F HE# . 17125 1 806 . 1 1 83 83 PHE C C 13 178.859 0.010 . 1 . . . . 83 F C . 17125 1 807 . 1 1 83 83 PHE CA C 13 61.754 0.324 . 1 . . . . 83 F CA . 17125 1 808 . 1 1 83 83 PHE CB C 13 37.883 0.096 . 1 . . . . 83 F CB . 17125 1 809 . 1 1 83 83 PHE CD1 C 13 130.804 0.040 . . . . . . 83 F CD# . 17125 1 810 . 1 1 83 83 PHE CD2 C 13 130.804 0.040 . . . . . . 83 F CD# . 17125 1 811 . 1 1 83 83 PHE N N 15 118.096 0.054 . 1 . . . . 83 F N . 17125 1 812 . 1 1 84 84 ALA H H 1 8.801 0.029 . 1 . . . . 84 A HN . 17125 1 813 . 1 1 84 84 ALA HA H 1 4.349 0.019 . 1 . . . . 84 A HA . 17125 1 814 . 1 1 84 84 ALA HB1 H 1 1.675 0.008 . . . . . . 84 A HB# . 17125 1 815 . 1 1 84 84 ALA HB2 H 1 1.675 0.008 . . . . . . 84 A HB# . 17125 1 816 . 1 1 84 84 ALA HB3 H 1 1.675 0.008 . . . . . . 84 A HB# . 17125 1 817 . 1 1 84 84 ALA C C 13 180.048 0.010 . 1 . . . . 84 A C . 17125 1 818 . 1 1 84 84 ALA CA C 13 55.342 0.003 . 1 . . . . 84 A CA . 17125 1 819 . 1 1 84 84 ALA CB C 13 17.664 0.149 . 1 . . . . 84 A CB . 17125 1 820 . 1 1 84 84 ALA N N 15 122.976 0.064 . 1 . . . . 84 A N . 17125 1 821 . 1 1 85 85 TYR H H 1 7.895 0.029 . 1 . . . . 85 Y HN . 17125 1 822 . 1 1 85 85 TYR HA H 1 4.246 0.014 . 1 . . . . 85 Y HA . 17125 1 823 . 1 1 85 85 TYR HB2 H 1 3.363 0.008 . . . . . . 85 Y HB1 . 17125 1 824 . 1 1 85 85 TYR HB3 H 1 3.267 0.020 . 2 . . . . 85 Y HB2 . 17125 1 825 . 1 1 85 85 TYR HD1 H 1 7.105 0.025 . . . . . . 85 Y HD# . 17125 1 826 . 1 1 85 85 TYR HD2 H 1 7.105 0.025 . . . . . . 85 Y HD# . 17125 1 827 . 1 1 85 85 TYR HE1 H 1 6.654 0.012 . . . . . . 85 Y HE# . 17125 1 828 . 1 1 85 85 TYR HE2 H 1 6.654 0.012 . . . . . . 85 Y HE# . 17125 1 829 . 1 1 85 85 TYR C C 13 178.961 0.010 . 1 . . . . 85 Y C . 17125 1 830 . 1 1 85 85 TYR CA C 13 62.285 0.150 . 1 . . . . 85 Y CA . 17125 1 831 . 1 1 85 85 TYR CB C 13 38.037 0.121 . 1 . . . . 85 Y CB . 17125 1 832 . 1 1 85 85 TYR CD1 C 13 132.033 0.051 . . . . . . 85 Y CD# . 17125 1 833 . 1 1 85 85 TYR CD2 C 13 132.033 0.051 . . . . . . 85 Y CD# . 17125 1 834 . 1 1 85 85 TYR CE1 C 13 117.819 0.492 . . . . . . 85 Y CE# . 17125 1 835 . 1 1 85 85 TYR CE2 C 13 117.819 0.492 . . . . . . 85 Y CE# . 17125 1 836 . 1 1 85 85 TYR N N 15 120.554 0.032 . 1 . . . . 85 Y N . 17125 1 837 . 1 1 86 86 ALA H H 1 8.974 0.022 . 1 . . . . 86 A HN . 17125 1 838 . 1 1 86 86 ALA HA H 1 4.052 0.014 . 1 . . . . 86 A HA . 17125 1 839 . 1 1 86 86 ALA HB1 H 1 1.851 0.013 . . . . . . 86 A HB# . 17125 1 840 . 1 1 86 86 ALA HB2 H 1 1.851 0.013 . . . . . . 86 A HB# . 17125 1 841 . 1 1 86 86 ALA HB3 H 1 1.851 0.013 . . . . . . 86 A HB# . 17125 1 842 . 1 1 86 86 ALA C C 13 180.644 0.010 . 1 . . . . 86 A C . 17125 1 843 . 1 1 86 86 ALA CA C 13 55.511 0.175 . 1 . . . . 86 A CA . 17125 1 844 . 1 1 86 86 ALA CB C 13 17.729 0.121 . 1 . . . . 86 A CB . 17125 1 845 . 1 1 86 86 ALA N N 15 123.178 0.108 . 1 . . . . 86 A N . 17125 1 846 . 1 1 87 87 LYS H H 1 8.305 0.026 . 1 . . . . 87 K HN . 17125 1 847 . 1 1 87 87 LYS HA H 1 4.174 0.012 . 1 . . . . 87 K HA . 17125 1 848 . 1 1 87 87 LYS HB2 H 1 2.084 0.010 . . . . . . 87 K HB# . 17125 1 849 . 1 1 87 87 LYS HB3 H 1 2.084 0.010 . . . . . . 87 K HB# . 17125 1 850 . 1 1 87 87 LYS HD2 H 1 1.851 0.030 . . . . . . 87 K HD# . 17125 1 851 . 1 1 87 87 LYS HD3 H 1 1.851 0.030 . . . . . . 87 K HD# . 17125 1 852 . 1 1 87 87 LYS HE2 H 1 3.084 0.008 . . . . . . 87 K HE# . 17125 1 853 . 1 1 87 87 LYS HE3 H 1 3.084 0.008 . . . . . . 87 K HE# . 17125 1 854 . 1 1 87 87 LYS HG2 H 1 1.770 0.009 . . . . . . 87 K HG1 . 17125 1 855 . 1 1 87 87 LYS HG3 H 1 1.656 0.004 . 2 . . . . 87 K HG2 . 17125 1 856 . 1 1 87 87 LYS C C 13 178.276 0.010 . 1 . . . . 87 K C . 17125 1 857 . 1 1 87 87 LYS CA C 13 58.770 0.114 . 1 . . . . 87 K CA . 17125 1 858 . 1 1 87 87 LYS CB C 13 32.247 0.097 . 1 . . . . 87 K CB . 17125 1 859 . 1 1 87 87 LYS CD C 13 28.892 0.011 . 1 . . . . 87 K CD . 17125 1 860 . 1 1 87 87 LYS CE C 13 41.703 0.060 . 1 . . . . 87 K CE . 17125 1 861 . 1 1 87 87 LYS CG C 13 25.139 0.066 . 1 . . . . 87 K CG . 17125 1 862 . 1 1 87 87 LYS N N 15 118.129 0.035 . 1 . . . . 87 K N . 17125 1 863 . 1 1 88 88 GLN H H 1 7.321 0.025 . 1 . . . . 88 Q HN . 17125 1 864 . 1 1 88 88 GLN HA H 1 4.180 0.016 . 1 . . . . 88 Q HA . 17125 1 865 . 1 1 88 88 GLN HB2 H 1 1.956 0.005 . . . . . . 88 Q HB# . 17125 1 866 . 1 1 88 88 GLN HB3 H 1 1.956 0.005 . . . . . . 88 Q HB# . 17125 1 867 . 1 1 88 88 GLN HE21 H 1 6.927 0.007 . 2 . . . . 88 Q HE21 . 17125 1 868 . 1 1 88 88 GLN HE22 H 1 7.421 0.018 . 2 . . . . 88 Q HE22 . 17125 1 869 . 1 1 88 88 GLN HG2 H 1 2.521 0.014 . . . . . . 88 Q HG1 . 17125 1 870 . 1 1 88 88 GLN HG3 H 1 2.406 0.023 . 2 . . . . 88 Q HG2 . 17125 1 871 . 1 1 88 88 GLN C C 13 174.804 0.010 . 1 . . . . 88 Q C . 17125 1 872 . 1 1 88 88 GLN CA C 13 55.934 0.135 . 1 . . . . 88 Q CA . 17125 1 873 . 1 1 88 88 GLN CB C 13 28.705 0.090 . 1 . . . . 88 Q CB . 17125 1 874 . 1 1 88 88 GLN CG C 13 32.886 0.032 . 1 . . . . 88 Q CG . 17125 1 875 . 1 1 88 88 GLN N N 15 114.885 0.069 . 1 . . . . 88 Q N . 17125 1 876 . 1 1 88 88 GLN NE2 N 15 112.199 0.076 . 1 . . . . 88 Q NE2 . 17125 1 877 . 1 1 89 89 HIS H H 1 7.644 0.031 . 1 . . . . 89 H HN . 17125 1 878 . 1 1 89 89 HIS HA H 1 4.892 0.009 . 1 . . . . 89 H HA . 17125 1 879 . 1 1 89 89 HIS HB2 H 1 3.615 0.008 . . . . . . 89 H HB1 . 17125 1 880 . 1 1 89 89 HIS HB3 H 1 2.787 0.013 . 2 . . . . 89 H HB2 . 17125 1 881 . 1 1 89 89 HIS HD2 H 1 6.627 0.010 . 1 . . . . 89 H HD2 . 17125 1 882 . 1 1 89 89 HIS HE1 H 1 8.397 0.013 . 1 . . . . 89 H HE1 . 17125 1 883 . 1 1 89 89 HIS CA C 13 53.530 0.065 . 1 . . . . 89 H CA . 17125 1 884 . 1 1 89 89 HIS CB C 13 28.947 0.015 . 1 . . . . 89 H CB . 17125 1 885 . 1 1 89 89 HIS CD2 C 13 120.176 0.010 . 1 . . . . 89 H CD2 . 17125 1 886 . 1 1 89 89 HIS CE1 C 13 135.759 0.010 . 1 . . . . 89 H CE1 . 17125 1 887 . 1 1 89 89 HIS N N 15 118.136 0.141 . 1 . . . . 89 H N . 17125 1 888 . 1 1 90 90 PRO HA H 1 4.640 0.007 . 1 . . . . 90 P HA . 17125 1 889 . 1 1 90 90 PRO HB2 H 1 2.198 0.008 . . . . . . 90 P HB1 . 17125 1 890 . 1 1 90 90 PRO HB3 H 1 2.362 0.009 . 2 . . . . 90 P HB2 . 17125 1 891 . 1 1 90 90 PRO HD2 H 1 3.414 0.026 . . . . . . 90 P HD1 . 17125 1 892 . 1 1 90 90 PRO HD3 H 1 3.599 0.024 . 2 . . . . 90 P HD2 . 17125 1 893 . 1 1 90 90 PRO HG2 H 1 1.986 0.009 . . . . . . 90 P HG1 . 17125 1 894 . 1 1 90 90 PRO HG3 H 1 2.098 0.018 . 2 . . . . 90 P HG2 . 17125 1 895 . 1 1 90 90 PRO C C 13 176.543 0.010 . 1 . . . . 90 P C . 17125 1 896 . 1 1 90 90 PRO CA C 13 64.370 0.089 . 1 . . . . 90 P CA . 17125 1 897 . 1 1 90 90 PRO CB C 13 31.597 0.044 . 1 . . . . 90 P CB . 17125 1 898 . 1 1 90 90 PRO CD C 13 49.776 0.062 . 1 . . . . 90 P CD . 17125 1 899 . 1 1 90 90 PRO CG C 13 26.514 0.136 . 1 . . . . 90 P CG . 17125 1 900 . 1 1 91 91 ASP H H 1 8.997 0.030 . 1 . . . . 91 D HN . 17125 1 901 . 1 1 91 91 ASP HA H 1 4.626 0.012 . 1 . . . . 91 D HA . 17125 1 902 . 1 1 91 91 ASP HB2 H 1 2.839 0.019 . . . . . . 91 D HB# . 17125 1 903 . 1 1 91 91 ASP HB3 H 1 2.839 0.019 . . . . . . 91 D HB# . 17125 1 904 . 1 1 91 91 ASP C C 13 175.546 0.010 . 1 . . . . 91 D C . 17125 1 905 . 1 1 91 91 ASP CA C 13 54.239 0.010 . 1 . . . . 91 D CA . 17125 1 906 . 1 1 91 91 ASP CB C 13 39.664 0.141 . 1 . . . . 91 D CB . 17125 1 907 . 1 1 91 91 ASP N N 15 117.048 0.062 . 1 . . . . 91 D N . 17125 1 908 . 1 1 92 92 GLN H H 1 7.970 0.034 . 1 . . . . 92 Q HN . 17125 1 909 . 1 1 92 92 GLN HA H 1 4.967 0.014 . 1 . . . . 92 Q HA . 17125 1 910 . 1 1 92 92 GLN HB2 H 1 2.115 0.014 . . . . . . 92 Q HB# . 17125 1 911 . 1 1 92 92 GLN HB3 H 1 2.115 0.014 . . . . . . 92 Q HB# . 17125 1 912 . 1 1 92 92 GLN HE21 H 1 7.018 0.030 . 2 . . . . 92 Q HE21 . 17125 1 913 . 1 1 92 92 GLN HE22 H 1 6.267 0.021 . 2 . . . . 92 Q HE22 . 17125 1 914 . 1 1 92 92 GLN HG2 H 1 2.470 0.016 . . . . . . 92 Q HG1 . 17125 1 915 . 1 1 92 92 GLN HG3 H 1 2.320 0.012 . 2 . . . . 92 Q HG2 . 17125 1 916 . 1 1 92 92 GLN CA C 13 55.003 0.010 . 1 . . . . 92 Q CA . 17125 1 917 . 1 1 92 92 GLN CB C 13 33.284 0.130 . 1 . . . . 92 Q CB . 17125 1 918 . 1 1 92 92 GLN CG C 13 35.217 0.047 . 1 . . . . 92 Q CG . 17125 1 919 . 1 1 92 92 GLN N N 15 119.516 0.069 . 1 . . . . 92 Q N . 17125 1 920 . 1 1 92 92 GLN NE2 N 15 108.557 0.033 . . . . . . 92 Q NE . 17125 1 921 . 1 1 93 93 GLU H H 1 8.581 0.035 . 1 . . . . 93 E HN . 17125 1 922 . 1 1 94 94 LEU H H 1 8.758 0.003 . 1 . . . . 94 L HN . 17125 1 923 . 1 1 94 94 LEU HA H 1 5.101 0.010 . 1 . . . . 94 L HA . 17125 1 924 . 1 1 94 94 LEU HB2 H 1 1.806 0.010 . . . . . . 94 L HB1 . 17125 1 925 . 1 1 94 94 LEU HB3 H 1 1.640 0.017 . 2 . . . . 94 L HB2 . 17125 1 926 . 1 1 94 94 LEU HD11 H 1 0.871 0.010 . . . . . . 94 L HD# . 17125 1 927 . 1 1 94 94 LEU HD12 H 1 0.871 0.010 . . . . . . 94 L HD# . 17125 1 928 . 1 1 94 94 LEU HD13 H 1 0.871 0.010 . . . . . . 94 L HD# . 17125 1 929 . 1 1 94 94 LEU HD21 H 1 0.871 0.010 . . . . . . 94 L HD# . 17125 1 930 . 1 1 94 94 LEU HD22 H 1 0.871 0.010 . . . . . . 94 L HD# . 17125 1 931 . 1 1 94 94 LEU HD23 H 1 0.871 0.010 . . . . . . 94 L HD# . 17125 1 932 . 1 1 94 94 LEU HG H 1 1.302 0.002 . 1 . . . . 94 L HG . 17125 1 933 . 1 1 94 94 LEU C C 13 176.474 0.010 . 1 . . . . 94 L C . 17125 1 934 . 1 1 94 94 LEU CA C 13 54.460 0.278 . 1 . . . . 94 L CA . 17125 1 935 . 1 1 94 94 LEU CB C 13 44.642 0.071 . 1 . . . . 94 L CB . 17125 1 936 . 1 1 94 94 LEU CD1 C 13 25.266 0.104 . . . . . . 94 L CD# . 17125 1 937 . 1 1 94 94 LEU CD2 C 13 25.266 0.104 . . . . . . 94 L CD# . 17125 1 938 . 1 1 95 95 VAL H H 1 9.600 0.030 . 1 . . . . 95 V HN . 17125 1 939 . 1 1 95 95 VAL HA H 1 4.927 0.014 . 1 . . . . 95 V HA . 17125 1 940 . 1 1 95 95 VAL HB H 1 1.944 0.025 . 1 . . . . 95 V HB . 17125 1 941 . 1 1 95 95 VAL HG11 H 1 0.978 0.028 . . . . . . 95 V HG# . 17125 1 942 . 1 1 95 95 VAL HG12 H 1 0.978 0.028 . . . . . . 95 V HG# . 17125 1 943 . 1 1 95 95 VAL HG13 H 1 0.978 0.028 . . . . . . 95 V HG# . 17125 1 944 . 1 1 95 95 VAL HG21 H 1 0.978 0.028 . . . . . . 95 V HG# . 17125 1 945 . 1 1 95 95 VAL HG22 H 1 0.978 0.028 . . . . . . 95 V HG# . 17125 1 946 . 1 1 95 95 VAL HG23 H 1 0.978 0.028 . . . . . . 95 V HG# . 17125 1 947 . 1 1 95 95 VAL C C 13 172.493 0.010 . 1 . . . . 95 V C . 17125 1 948 . 1 1 95 95 VAL CA C 13 60.801 0.230 . 1 . . . . 95 V CA . 17125 1 949 . 1 1 95 95 VAL CB C 13 34.323 0.076 . 1 . . . . 95 V CB . 17125 1 950 . 1 1 95 95 VAL CG1 C 13 21.430 0.079 . . . . . . 95 V CG# . 17125 1 951 . 1 1 95 95 VAL CG2 C 13 21.430 0.079 . . . . . . 95 V CG# . 17125 1 952 . 1 1 95 95 VAL N N 15 126.818 0.036 . 1 . . . . 95 V N . 17125 1 953 . 1 1 96 96 ILE H H 1 9.868 0.033 . 1 . . . . 96 I HN . 17125 1 954 . 1 1 96 96 ILE HA H 1 4.646 0.011 . 1 . . . . 96 I HA . 17125 1 955 . 1 1 96 96 ILE HB H 1 2.622 0.011 . 1 . . . . 96 I HB . 17125 1 956 . 1 1 96 96 ILE HD11 H 1 0.023 0.015 . . . . . . 96 I HD1# . 17125 1 957 . 1 1 96 96 ILE HD12 H 1 0.023 0.015 . . . . . . 96 I HD1# . 17125 1 958 . 1 1 96 96 ILE HD13 H 1 0.023 0.015 . . . . . . 96 I HD1# . 17125 1 959 . 1 1 96 96 ILE HG12 H 1 1.476 0.007 . . . . . . 96 I HG11 . 17125 1 960 . 1 1 96 96 ILE HG13 H 1 0.981 0.008 . 2 . . . . 96 I HG12 . 17125 1 961 . 1 1 96 96 ILE HG21 H 1 0.609 0.007 . . . . . . 96 I HG2# . 17125 1 962 . 1 1 96 96 ILE HG22 H 1 0.609 0.007 . . . . . . 96 I HG2# . 17125 1 963 . 1 1 96 96 ILE HG23 H 1 0.609 0.007 . . . . . . 96 I HG2# . 17125 1 964 . 1 1 96 96 ILE C C 13 175.969 0.010 . 1 . . . . 96 I C . 17125 1 965 . 1 1 96 96 ILE CA C 13 58.799 0.026 . 1 . . . . 96 I CA . 17125 1 966 . 1 1 96 96 ILE CB C 13 36.198 0.034 . 1 . . . . 96 I CB . 17125 1 967 . 1 1 96 96 ILE CD1 C 13 9.763 0.035 . 1 . . . . 96 I CD1 . 17125 1 968 . 1 1 96 96 ILE CG1 C 13 27.567 0.061 . 1 . . . . 96 I CG1 . 17125 1 969 . 1 1 96 96 ILE CG2 C 13 20.075 0.040 . 1 . . . . 96 I CG2 . 17125 1 970 . 1 1 96 96 ILE N N 15 128.678 0.235 . 1 . . . . 96 I N . 17125 1 971 . 1 1 97 97 ALA H H 1 9.101 0.037 . 1 . . . . 97 A HN . 17125 1 972 . 1 1 97 97 ALA HA H 1 5.847 0.015 . 1 . . . . 97 A HA . 17125 1 973 . 1 1 97 97 ALA HB1 H 1 1.687 0.009 . . . . . . 97 A HB# . 17125 1 974 . 1 1 97 97 ALA HB2 H 1 1.687 0.009 . . . . . . 97 A HB# . 17125 1 975 . 1 1 97 97 ALA HB3 H 1 1.687 0.009 . . . . . . 97 A HB# . 17125 1 976 . 1 1 97 97 ALA CA C 13 50.565 0.012 . 1 . . . . 97 A CA . 17125 1 977 . 1 1 97 97 ALA CB C 13 18.948 0.121 . 1 . . . . 97 A CB . 17125 1 978 . 1 1 97 97 ALA N N 15 128.685 0.065 . 1 . . . . 97 A N . 17125 1 979 . 1 1 98 98 GLY H H 1 5.958 0.028 . 1 . . . . 98 G HN . 17125 1 980 . 1 1 98 98 GLY HA2 H 1 2.355 0.013 . . . . . . 98 G HA1 . 17125 1 981 . 1 1 98 98 GLY HA3 H 1 4.119 0.014 . 2 . . . . 98 G HA2 . 17125 1 982 . 1 1 98 98 GLY C C 13 173.800 0.010 . 1 . . . . 98 G C . 17125 1 983 . 1 1 98 98 GLY CA C 13 42.404 0.179 . 1 . . . . 98 G CA . 17125 1 984 . 1 1 98 98 GLY N N 15 103.721 0.056 . 1 . . . . 98 G N . 17125 1 985 . 1 1 99 99 GLY H H 1 7.635 0.024 . 1 . . . . 99 G HN . 17125 1 986 . 1 1 99 99 GLY HA2 H 1 4.098 0.010 . . . . . . 99 G HA1 . 17125 1 987 . 1 1 99 99 GLY HA3 H 1 4.069 0.029 . 2 . . . . 99 G HA2 . 17125 1 988 . 1 1 99 99 GLY C C 13 175.130 0.010 . 1 . . . . 99 G C . 17125 1 989 . 1 1 99 99 GLY CA C 13 45.689 0.016 . 1 . . . . 99 G CA . 17125 1 990 . 1 1 99 99 GLY N N 15 107.681 0.100 . 1 . . . . 99 G N . 17125 1 991 . 1 1 100 100 ALA H H 1 9.294 0.030 . 1 . . . . 100 A HN . 17125 1 992 . 1 1 100 100 ALA HA H 1 4.116 0.016 . 1 . . . . 100 A HA . 17125 1 993 . 1 1 100 100 ALA HB1 H 1 1.580 0.009 . . . . . . 100 A HB# . 17125 1 994 . 1 1 100 100 ALA HB2 H 1 1.580 0.009 . . . . . . 100 A HB# . 17125 1 995 . 1 1 100 100 ALA HB3 H 1 1.580 0.009 . . . . . . 100 A HB# . 17125 1 996 . 1 1 100 100 ALA C C 13 178.630 0.010 . 1 . . . . 100 A C . 17125 1 997 . 1 1 100 100 ALA CA C 13 56.767 0.099 . 1 . . . . 100 A CA . 17125 1 998 . 1 1 100 100 ALA CB C 13 18.034 0.050 . 1 . . . . 100 A CB . 17125 1 999 . 1 1 100 100 ALA N N 15 124.306 0.051 . 1 . . . . 100 A N . 17125 1 1000 . 1 1 101 101 GLN H H 1 9.099 0.027 . 1 . . . . 101 Q HN . 17125 1 1001 . 1 1 101 101 GLN HA H 1 4.246 0.019 . 1 . . . . 101 Q HA . 17125 1 1002 . 1 1 101 101 GLN HB2 H 1 2.195 0.007 . . . . . . 101 Q HB# . 17125 1 1003 . 1 1 101 101 GLN HB3 H 1 2.195 0.007 . . . . . . 101 Q HB# . 17125 1 1004 . 1 1 101 101 GLN HE21 H 1 7.770 0.032 . 2 . . . . 101 Q HE21 . 17125 1 1005 . 1 1 101 101 GLN HE22 H 1 7.263 0.041 . 2 . . . . 101 Q HE22 . 17125 1 1006 . 1 1 101 101 GLN HG2 H 1 2.641 0.013 . . . . . . 101 Q HG1 . 17125 1 1007 . 1 1 101 101 GLN HG3 H 1 2.477 0.013 . 2 . . . . 101 Q HG2 . 17125 1 1008 . 1 1 101 101 GLN C C 13 178.154 0.010 . 1 . . . . 101 Q C . 17125 1 1009 . 1 1 101 101 GLN CA C 13 58.836 0.236 . 1 . . . . 101 Q CA . 17125 1 1010 . 1 1 101 101 GLN CB C 13 27.631 0.075 . 1 . . . . 101 Q CB . 17125 1 1011 . 1 1 101 101 GLN CG C 13 33.737 0.023 . 1 . . . . 101 Q CG . 17125 1 1012 . 1 1 101 101 GLN N N 15 115.827 0.133 . 1 . . . . 101 Q N . 17125 1 1013 . 1 1 101 101 GLN NE2 N 15 113.545 0.040 . . . . . . 101 Q NE . 17125 1 1014 . 1 1 102 102 ILE H H 1 7.347 0.021 . 1 . . . . 102 I HN . 17125 1 1015 . 1 1 102 102 ILE HA H 1 3.908 0.019 . 1 . . . . 102 I HA . 17125 1 1016 . 1 1 102 102 ILE HB H 1 1.913 0.015 . 1 . . . . 102 I HB . 17125 1 1017 . 1 1 102 102 ILE HD11 H 1 0.741 0.014 . . . . . . 102 I HD1# . 17125 1 1018 . 1 1 102 102 ILE HD12 H 1 0.741 0.014 . . . . . . 102 I HD1# . 17125 1 1019 . 1 1 102 102 ILE HD13 H 1 0.741 0.014 . . . . . . 102 I HD1# . 17125 1 1020 . 1 1 102 102 ILE HG12 H 1 1.564 0.014 . . . . . . 102 I HG11 . 17125 1 1021 . 1 1 102 102 ILE HG13 H 1 1.325 0.017 . 2 . . . . 102 I HG12 . 17125 1 1022 . 1 1 102 102 ILE HG21 H 1 0.774 0.004 . . . . . . 102 I HG2# . 17125 1 1023 . 1 1 102 102 ILE HG22 H 1 0.774 0.004 . . . . . . 102 I HG2# . 17125 1 1024 . 1 1 102 102 ILE HG23 H 1 0.774 0.004 . . . . . . 102 I HG2# . 17125 1 1025 . 1 1 102 102 ILE C C 13 178.065 0.010 . 1 . . . . 102 I C . 17125 1 1026 . 1 1 102 102 ILE CA C 13 61.206 0.010 . 1 . . . . 102 I CA . 17125 1 1027 . 1 1 102 102 ILE CB C 13 34.366 0.029 . 1 . . . . 102 I CB . 17125 1 1028 . 1 1 102 102 ILE CD1 C 13 8.675 0.025 . 1 . . . . 102 I CD1 . 17125 1 1029 . 1 1 102 102 ILE CG2 C 13 17.673 0.076 . 1 . . . . 102 I CG2 . 17125 1 1030 . 1 1 102 102 ILE N N 15 122.344 0.111 . 1 . . . . 102 I N . 17125 1 1031 . 1 1 103 103 PHE H H 1 7.818 0.021 . 1 . . . . 103 F HN . 17125 1 1032 . 1 1 103 103 PHE HA H 1 4.119 0.014 . 1 . . . . 103 F HA . 17125 1 1033 . 1 1 103 103 PHE HB2 H 1 2.839 0.014 . . . . . . 103 F HB1 . 17125 1 1034 . 1 1 103 103 PHE HB3 H 1 2.610 0.009 . 2 . . . . 103 F HB2 . 17125 1 1035 . 1 1 103 103 PHE HD1 H 1 5.941 0.021 . . . . . . 103 F HD# . 17125 1 1036 . 1 1 103 103 PHE HD2 H 1 5.941 0.021 . . . . . . 103 F HD# . 17125 1 1037 . 1 1 103 103 PHE HE1 H 1 7.139 0.011 . . . . . . 103 F HE# . 17125 1 1038 . 1 1 103 103 PHE HE2 H 1 7.139 0.011 . . . . . . 103 F HE# . 17125 1 1039 . 1 1 103 103 PHE HZ H 1 7.494 0.011 . 1 . . . . 103 F Hz . 17125 1 1040 . 1 1 103 103 PHE C C 13 178.718 0.010 . 1 . . . . 103 F C . 17125 1 1041 . 1 1 103 103 PHE CA C 13 59.760 0.309 . 1 . . . . 103 F CA . 17125 1 1042 . 1 1 103 103 PHE CB C 13 37.085 0.082 . 1 . . . . 103 F CB . 17125 1 1043 . 1 1 103 103 PHE CD1 C 13 129.829 0.121 . . . . . . 103 F CD# . 17125 1 1044 . 1 1 103 103 PHE CD2 C 13 129.829 0.121 . . . . . . 103 F CD# . 17125 1 1045 . 1 1 103 103 PHE CE1 C 13 130.224 0.052 . . . . . . 103 F CE# . 17125 1 1046 . 1 1 103 103 PHE CE2 C 13 130.224 0.052 . . . . . . 103 F CE# . 17125 1 1047 . 1 1 103 103 PHE CZ C 13 130.047 0.010 . 1 . . . . 103 F Cz . 17125 1 1048 . 1 1 103 103 PHE N N 15 118.218 0.108 . 1 . . . . 103 F N . 17125 1 1049 . 1 1 104 104 THR H H 1 8.498 0.029 . 1 . . . . 104 T HN . 17125 1 1050 . 1 1 104 104 THR HA H 1 4.304 0.012 . 1 . . . . 104 T HA . 17125 1 1051 . 1 1 104 104 THR HB H 1 3.813 0.009 . 1 . . . . 104 T HB . 17125 1 1052 . 1 1 104 104 THR HG21 H 1 1.341 0.007 . . . . . . 104 T HG2# . 17125 1 1053 . 1 1 104 104 THR HG22 H 1 1.341 0.007 . . . . . . 104 T HG2# . 17125 1 1054 . 1 1 104 104 THR HG23 H 1 1.341 0.007 . . . . . . 104 T HG2# . 17125 1 1055 . 1 1 104 104 THR C C 13 176.142 0.010 . 1 . . . . 104 T C . 17125 1 1056 . 1 1 104 104 THR CA C 13 67.657 0.322 . 1 . . . . 104 T CA . 17125 1 1057 . 1 1 104 104 THR CB C 13 67.646 0.453 . 1 . . . . 104 T CB . 17125 1 1058 . 1 1 104 104 THR CG2 C 13 21.640 0.039 . 1 . . . . 104 T CG2 . 17125 1 1059 . 1 1 104 104 THR N N 15 114.887 0.050 . 1 . . . . 104 T N . 17125 1 1060 . 1 1 105 105 ALA H H 1 7.403 0.025 . 1 . . . . 105 A HN . 17125 1 1061 . 1 1 105 105 ALA HA H 1 4.175 0.006 . 1 . . . . 105 A HA . 17125 1 1062 . 1 1 105 105 ALA HB1 H 1 1.428 0.012 . . . . . . 105 A HB# . 17125 1 1063 . 1 1 105 105 ALA HB2 H 1 1.428 0.012 . . . . . . 105 A HB# . 17125 1 1064 . 1 1 105 105 ALA HB3 H 1 1.428 0.012 . . . . . . 105 A HB# . 17125 1 1065 . 1 1 105 105 ALA C C 13 178.259 0.010 . 1 . . . . 105 A C . 17125 1 1066 . 1 1 105 105 ALA CA C 13 54.949 0.060 . 1 . . . . 105 A CA . 17125 1 1067 . 1 1 105 105 ALA CB C 13 17.310 0.099 . 1 . . . . 105 A CB . 17125 1 1068 . 1 1 105 105 ALA N N 15 122.958 0.067 . 1 . . . . 105 A N . 17125 1 1069 . 1 1 106 106 PHE H H 1 7.559 0.034 . 1 . . . . 106 F HN . 17125 1 1070 . 1 1 106 106 PHE HA H 1 5.046 0.015 . 1 . . . . 106 F HA . 17125 1 1071 . 1 1 106 106 PHE HB2 H 1 3.993 0.023 . . . . . . 106 F HB1 . 17125 1 1072 . 1 1 106 106 PHE HB3 H 1 3.078 0.016 . 2 . . . . 106 F HB2 . 17125 1 1073 . 1 1 106 106 PHE HD1 H 1 7.725 0.025 . . . . . . 106 F HD# . 17125 1 1074 . 1 1 106 106 PHE HD2 H 1 7.725 0.025 . . . . . . 106 F HD# . 17125 1 1075 . 1 1 106 106 PHE HE1 H 1 6.896 0.021 . . . . . . 106 F HE# . 17125 1 1076 . 1 1 106 106 PHE HE2 H 1 6.896 0.021 . . . . . . 106 F HE# . 17125 1 1077 . 1 1 106 106 PHE HZ H 1 6.952 0.032 . 1 . . . . 106 F Hz . 17125 1 1078 . 1 1 106 106 PHE C C 13 177.135 0.010 . 1 . . . . 106 F C . 17125 1 1079 . 1 1 106 106 PHE CA C 13 59.197 0.010 . 1 . . . . 106 F CA . 17125 1 1080 . 1 1 106 106 PHE CB C 13 42.192 0.083 . 1 . . . . 106 F CB . 17125 1 1081 . 1 1 106 106 PHE CD1 C 13 132.171 0.036 . . . . . . 106 F CD# . 17125 1 1082 . 1 1 106 106 PHE CD2 C 13 132.171 0.036 . . . . . . 106 F CD# . 17125 1 1083 . 1 1 106 106 PHE CE1 C 13 130.458 0.030 . . . . . . 106 F CE# . 17125 1 1084 . 1 1 106 106 PHE CE2 C 13 130.458 0.030 . . . . . . 106 F CE# . 17125 1 1085 . 1 1 106 106 PHE CZ C 13 127.709 0.084 . 1 . . . . 106 F Cz . 17125 1 1086 . 1 1 106 106 PHE N N 15 113.022 0.142 . 1 . . . . 106 F N . 17125 1 1087 . 1 1 107 107 LYS H H 1 7.669 0.027 . 1 . . . . 107 K HN . 17125 1 1088 . 1 1 107 107 LYS HA H 1 4.170 0.013 . 1 . . . . 107 K HA . 17125 1 1089 . 1 1 107 107 LYS HB2 H 1 2.130 0.022 . . . . . . 107 K HB# . 17125 1 1090 . 1 1 107 107 LYS HB3 H 1 2.130 0.022 . . . . . . 107 K HB# . 17125 1 1091 . 1 1 107 107 LYS HD2 H 1 1.873 0.006 . . . . . . 107 K HD# . 17125 1 1092 . 1 1 107 107 LYS HD3 H 1 1.873 0.006 . . . . . . 107 K HD# . 17125 1 1093 . 1 1 107 107 LYS HE2 H 1 3.182 0.011 . . . . . . 107 K HE# . 17125 1 1094 . 1 1 107 107 LYS HE3 H 1 3.182 0.011 . . . . . . 107 K HE# . 17125 1 1095 . 1 1 107 107 LYS HG2 H 1 1.745 0.004 . . . . . . 107 K HG1 . 17125 1 1096 . 1 1 107 107 LYS HG3 H 1 1.479 0.010 . 2 . . . . 107 K HG2 . 17125 1 1097 . 1 1 107 107 LYS C C 13 176.100 0.010 . 1 . . . . 107 K C . 17125 1 1098 . 1 1 107 107 LYS CA C 13 60.730 0.124 . 1 . . . . 107 K CA . 17125 1 1099 . 1 1 107 107 LYS CB C 13 31.624 0.100 . 1 . . . . 107 K CB . 17125 1 1100 . 1 1 107 107 LYS CG C 13 23.376 0.032 . 1 . . . . 107 K CG . 17125 1 1101 . 1 1 107 107 LYS N N 15 121.163 0.140 . 1 . . . . 107 K N . 17125 1 1102 . 1 1 108 108 ASP H H 1 8.757 0.023 . 1 . . . . 108 D HN . 17125 1 1103 . 1 1 108 108 ASP HA H 1 4.912 0.001 . 1 . . . . 108 D HA . 17125 1 1104 . 1 1 108 108 ASP HB2 H 1 2.921 0.022 . . . . . . 108 D HB1 . 17125 1 1105 . 1 1 108 108 ASP HB3 H 1 2.627 0.010 . 2 . . . . 108 D HB2 . 17125 1 1106 . 1 1 108 108 ASP C C 13 176.055 0.010 . 1 . . . . 108 D C . 17125 1 1107 . 1 1 108 108 ASP CA C 13 55.558 0.010 . 1 . . . . 108 D CA . 17125 1 1108 . 1 1 108 108 ASP CB C 13 40.705 0.163 . 1 . . . . 108 D CB . 17125 1 1109 . 1 1 108 108 ASP N N 15 118.749 0.061 . 1 . . . . 108 D N . 17125 1 1110 . 1 1 109 109 ASP H H 1 8.051 0.022 . 1 . . . . 109 D HN . 17125 1 1111 . 1 1 109 109 ASP HA H 1 5.001 0.030 . 1 . . . . 109 D HA . 17125 1 1112 . 1 1 109 109 ASP HB2 H 1 3.242 0.021 . . . . . . 109 D HB1 . 17125 1 1113 . 1 1 109 109 ASP HB3 H 1 2.760 0.010 . 2 . . . . 109 D HB2 . 17125 1 1114 . 1 1 109 109 ASP C C 13 174.986 0.010 . 1 . . . . 109 D C . 17125 1 1115 . 1 1 109 109 ASP CA C 13 55.301 0.171 . 1 . . . . 109 D CA . 17125 1 1116 . 1 1 109 109 ASP CB C 13 44.546 0.099 . 1 . . . . 109 D CB . 17125 1 1117 . 1 1 109 109 ASP N N 15 118.497 0.088 . 1 . . . . 109 D N . 17125 1 1118 . 1 1 110 110 VAL H H 1 7.113 0.024 . 1 . . . . 110 V HN . 17125 1 1119 . 1 1 110 110 VAL HA H 1 3.960 0.013 . 1 . . . . 110 V HA . 17125 1 1120 . 1 1 110 110 VAL HB H 1 1.346 0.014 . 1 . . . . 110 V HB . 17125 1 1121 . 1 1 110 110 VAL HG11 H 1 0.441 0.007 . . . . . . 110 V HG1# . 17125 1 1122 . 1 1 110 110 VAL HG12 H 1 0.441 0.007 . . . . . . 110 V HG1# . 17125 1 1123 . 1 1 110 110 VAL HG13 H 1 0.441 0.007 . . . . . . 110 V HG1# . 17125 1 1124 . 1 1 110 110 VAL HG21 H 1 0.496 0.010 . . . . . . 110 V HG2# . 17125 1 1125 . 1 1 110 110 VAL HG22 H 1 0.496 0.010 . . . . . . 110 V HG2# . 17125 1 1126 . 1 1 110 110 VAL HG23 H 1 0.496 0.010 . . . . . . 110 V HG2# . 17125 1 1127 . 1 1 110 110 VAL C C 13 173.256 0.010 . 1 . . . . 110 V C . 17125 1 1128 . 1 1 110 110 VAL CA C 13 61.543 0.344 . 1 . . . . 110 V CA . 17125 1 1129 . 1 1 110 110 VAL CB C 13 32.432 0.105 . 1 . . . . 110 V CB . 17125 1 1130 . 1 1 110 110 VAL CG1 C 13 24.499 0.034 . 2 . . . . 110 V CG1 . 17125 1 1131 . 1 1 110 110 VAL N N 15 117.800 0.140 . 1 . . . . 110 V N . 17125 1 1132 . 1 1 111 111 ASP H H 1 8.624 0.027 . 1 . . . . 111 D HN . 17125 1 1133 . 1 1 111 111 ASP HA H 1 5.084 0.027 . 1 . . . . 111 D HA . 17125 1 1134 . 1 1 111 111 ASP HB2 H 1 3.104 0.023 . . . . . . 111 D HB1 . 17125 1 1135 . 1 1 111 111 ASP HB3 H 1 2.820 0.006 . 2 . . . . 111 D HB2 . 17125 1 1136 . 1 1 111 111 ASP C C 13 175.375 0.010 . 1 . . . . 111 D C . 17125 1 1137 . 1 1 111 111 ASP CA C 13 54.617 0.088 . 1 . . . . 111 D CA . 17125 1 1138 . 1 1 111 111 ASP CB C 13 43.499 0.133 . 1 . . . . 111 D CB . 17125 1 1139 . 1 1 111 111 ASP N N 15 121.967 0.150 . 1 . . . . 111 D N . 17125 1 1140 . 1 1 112 112 THR H H 1 7.889 0.036 . 1 . . . . 112 T HN . 17125 1 1141 . 1 1 112 112 THR HA H 1 5.718 0.017 . 1 . . . . 112 T HA . 17125 1 1142 . 1 1 112 112 THR HB H 1 3.991 0.015 . 1 . . . . 112 T HB . 17125 1 1143 . 1 1 112 112 THR HG21 H 1 1.495 0.014 . . . . . . 112 T HG2# . 17125 1 1144 . 1 1 112 112 THR HG22 H 1 1.495 0.014 . . . . . . 112 T HG2# . 17125 1 1145 . 1 1 112 112 THR HG23 H 1 1.495 0.014 . . . . . . 112 T HG2# . 17125 1 1146 . 1 1 112 112 THR C C 13 172.033 0.010 . 1 . . . . 112 T C . 17125 1 1147 . 1 1 112 112 THR CA C 13 61.713 0.180 . 1 . . . . 112 T CA . 17125 1 1148 . 1 1 112 112 THR CB C 13 72.961 0.134 . 1 . . . . 112 T CB . 17125 1 1149 . 1 1 112 112 THR CG2 C 13 21.096 0.081 . 1 . . . . 112 T CG2 . 17125 1 1150 . 1 1 112 112 THR N N 15 118.132 0.193 . 1 . . . . 112 T N . 17125 1 1151 . 1 1 113 113 LEU H H 1 9.679 0.029 . 1 . . . . 113 L HN . 17125 1 1152 . 1 1 113 113 LEU HA H 1 5.096 0.011 . 1 . . . . 113 L HA . 17125 1 1153 . 1 1 113 113 LEU HB2 H 1 1.951 0.011 . . . . . . 113 L HB1 . 17125 1 1154 . 1 1 113 113 LEU HB3 H 1 1.481 0.020 . 2 . . . . 113 L HB2 . 17125 1 1155 . 1 1 113 113 LEU HD11 H 1 -0.909 0.006 . . . . . . 113 L HD1# . 17125 1 1156 . 1 1 113 113 LEU HD12 H 1 -0.909 0.006 . . . . . . 113 L HD1# . 17125 1 1157 . 1 1 113 113 LEU HD13 H 1 -0.909 0.006 . . . . . . 113 L HD1# . 17125 1 1158 . 1 1 113 113 LEU HD21 H 1 0.367 0.009 . . . . . . 113 L HD2# . 17125 1 1159 . 1 1 113 113 LEU HD22 H 1 0.367 0.009 . . . . . . 113 L HD2# . 17125 1 1160 . 1 1 113 113 LEU HD23 H 1 0.367 0.009 . . . . . . 113 L HD2# . 17125 1 1161 . 1 1 113 113 LEU HG H 1 1.000 0.012 . 1 . . . . 113 L HG . 17125 1 1162 . 1 1 113 113 LEU C C 13 174.231 0.010 . 1 . . . . 113 L C . 17125 1 1163 . 1 1 113 113 LEU CA C 13 53.294 0.091 . 1 . . . . 113 L CA . 17125 1 1164 . 1 1 113 113 LEU CB C 13 41.134 0.101 . 1 . . . . 113 L CB . 17125 1 1165 . 1 1 113 113 LEU CD1 C 13 23.684 0.043 . 2 . . . . 113 L CD1 . 17125 1 1166 . 1 1 113 113 LEU CD2 C 13 22.572 0.076 . 2 . . . . 113 L CD2 . 17125 1 1167 . 1 1 113 113 LEU CG C 13 26.324 0.090 . 1 . . . . 113 L CG . 17125 1 1168 . 1 1 113 113 LEU N N 15 125.700 0.065 . 1 . . . . 113 L N . 17125 1 1169 . 1 1 114 114 LEU H H 1 9.365 0.028 . 1 . . . . 114 L HN . 17125 1 1170 . 1 1 114 114 LEU HA H 1 5.362 0.016 . 1 . . . . 114 L HA . 17125 1 1171 . 1 1 114 114 LEU HB2 H 1 2.599 0.038 . . . . . . 114 L HB1 . 17125 1 1172 . 1 1 114 114 LEU HB3 H 1 1.498 0.016 . 2 . . . . 114 L HB2 . 17125 1 1173 . 1 1 114 114 LEU HD11 H 1 1.033 0.010 . . . . . . 114 L HD1# . 17125 1 1174 . 1 1 114 114 LEU HD12 H 1 1.033 0.010 . . . . . . 114 L HD1# . 17125 1 1175 . 1 1 114 114 LEU HD13 H 1 1.033 0.010 . . . . . . 114 L HD1# . 17125 1 1176 . 1 1 114 114 LEU HD21 H 1 1.143 0.003 . . . . . . 114 L HD2# . 17125 1 1177 . 1 1 114 114 LEU HD22 H 1 1.143 0.003 . . . . . . 114 L HD2# . 17125 1 1178 . 1 1 114 114 LEU HD23 H 1 1.143 0.003 . . . . . . 114 L HD2# . 17125 1 1179 . 1 1 114 114 LEU HG H 1 1.811 0.008 . 1 . . . . 114 L HG . 17125 1 1180 . 1 1 114 114 LEU C C 13 174.288 0.010 . 1 . . . . 114 L C . 17125 1 1181 . 1 1 114 114 LEU CA C 13 53.441 0.080 . 1 . . . . 114 L CA . 17125 1 1182 . 1 1 114 114 LEU CB C 13 41.455 0.074 . 1 . . . . 114 L CB . 17125 1 1183 . 1 1 114 114 LEU CD1 C 13 26.020 0.062 . 2 . . . . 114 L CD1 . 17125 1 1184 . 1 1 114 114 LEU CD2 C 13 24.867 0.060 . 2 . . . . 114 L CD2 . 17125 1 1185 . 1 1 114 114 LEU N N 15 126.460 0.087 . 1 . . . . 114 L N . 17125 1 1186 . 1 1 115 115 VAL H H 1 8.053 0.034 . 1 . . . . 115 V HN . 17125 1 1187 . 1 1 115 115 VAL HA H 1 4.457 0.017 . 1 . . . . 115 V HA . 17125 1 1188 . 1 1 115 115 VAL HB H 1 0.953 0.010 . 1 . . . . 115 V HB . 17125 1 1189 . 1 1 115 115 VAL HG11 H 1 0.102 0.011 . . . . . . 115 V HG1# . 17125 1 1190 . 1 1 115 115 VAL HG12 H 1 0.102 0.011 . . . . . . 115 V HG1# . 17125 1 1191 . 1 1 115 115 VAL HG13 H 1 0.102 0.011 . . . . . . 115 V HG1# . 17125 1 1192 . 1 1 115 115 VAL HG21 H 1 0.664 0.012 . . . . . . 115 V HG2# . 17125 1 1193 . 1 1 115 115 VAL HG22 H 1 0.664 0.012 . . . . . . 115 V HG2# . 17125 1 1194 . 1 1 115 115 VAL HG23 H 1 0.664 0.012 . . . . . . 115 V HG2# . 17125 1 1195 . 1 1 115 115 VAL C C 13 174.361 0.010 . 1 . . . . 115 V C . 17125 1 1196 . 1 1 115 115 VAL CA C 13 58.513 0.084 . 1 . . . . 115 V CA . 17125 1 1197 . 1 1 115 115 VAL CB C 13 34.382 0.069 . 1 . . . . 115 V CB . 17125 1 1198 . 1 1 115 115 VAL CG1 C 13 19.497 0.081 . 2 . . . . 115 V CG1 . 17125 1 1199 . 1 1 115 115 VAL CG2 C 13 21.535 0.057 . 2 . . . . 115 V CG2 . 17125 1 1200 . 1 1 115 115 VAL N N 15 122.021 0.148 . 1 . . . . 115 V N . 17125 1 1201 . 1 1 116 116 THR H H 1 8.446 0.027 . 1 . . . . 116 T HN . 17125 1 1202 . 1 1 116 116 THR HA H 1 4.957 0.029 . 1 . . . . 116 T HA . 17125 1 1203 . 1 1 116 116 THR HB H 1 4.097 0.012 . 1 . . . . 116 T HB . 17125 1 1204 . 1 1 116 116 THR HG21 H 1 0.682 0.009 . . . . . . 116 T HG2# . 17125 1 1205 . 1 1 116 116 THR HG22 H 1 0.682 0.009 . . . . . . 116 T HG2# . 17125 1 1206 . 1 1 116 116 THR HG23 H 1 0.682 0.009 . . . . . . 116 T HG2# . 17125 1 1207 . 1 1 116 116 THR C C 13 173.100 0.010 . 1 . . . . 116 T C . 17125 1 1208 . 1 1 116 116 THR CA C 13 59.952 0.189 . 1 . . . . 116 T CA . 17125 1 1209 . 1 1 116 116 THR CB C 13 68.489 0.315 . 1 . . . . 116 T CB . 17125 1 1210 . 1 1 116 116 THR CG2 C 13 21.246 0.072 . 1 . . . . 116 T CG2 . 17125 1 1211 . 1 1 116 116 THR N N 15 124.687 0.063 . 1 . . . . 116 T N . 17125 1 1212 . 1 1 117 117 ARG H H 1 9.310 0.026 . 1 . . . . 117 R HN . 17125 1 1213 . 1 1 117 117 ARG HA H 1 4.907 0.010 . 1 . . . . 117 R HA . 17125 1 1214 . 1 1 117 117 ARG HB2 H 1 1.841 0.012 . . . . . . 117 R HB1 . 17125 1 1215 . 1 1 117 117 ARG HB3 H 1 1.508 0.011 . 2 . . . . 117 R HB2 . 17125 1 1216 . 1 1 117 117 ARG HD2 H 1 3.273 0.004 . . . . . . 117 R HD1 . 17125 1 1217 . 1 1 117 117 ARG HD3 H 1 3.028 0.021 . 2 . . . . 117 R HD2 . 17125 1 1218 . 1 1 117 117 ARG HG2 H 1 1.287 0.010 . . . . . . 117 R HG1 . 17125 1 1219 . 1 1 117 117 ARG HG3 H 1 1.194 0.010 . 2 . . . . 117 R HG2 . 17125 1 1220 . 1 1 117 117 ARG C C 13 176.078 0.010 . 1 . . . . 117 R C . 17125 1 1221 . 1 1 117 117 ARG CA C 13 54.117 0.129 . 1 . . . . 117 R CA . 17125 1 1222 . 1 1 117 117 ARG CB C 13 31.365 0.071 . 1 . . . . 117 R CB . 17125 1 1223 . 1 1 117 117 ARG CD C 13 41.530 0.010 . 1 . . . . 117 R CD . 17125 1 1224 . 1 1 117 117 ARG N N 15 126.877 0.236 . 1 . . . . 117 R N . 17125 1 1225 . 1 1 118 118 LEU H H 1 9.166 0.028 . 1 . . . . 118 L HN . 17125 1 1226 . 1 1 118 118 LEU HA H 1 4.706 0.024 . 1 . . . . 118 L HA . 17125 1 1227 . 1 1 118 118 LEU HB2 H 1 1.888 0.018 . . . . . . 118 L HB# . 17125 1 1228 . 1 1 118 118 LEU HB3 H 1 1.888 0.018 . . . . . . 118 L HB# . 17125 1 1229 . 1 1 118 118 LEU HD11 H 1 0.027 0.021 . . . . . . 118 L HD1# . 17125 1 1230 . 1 1 118 118 LEU HD12 H 1 0.027 0.021 . . . . . . 118 L HD1# . 17125 1 1231 . 1 1 118 118 LEU HD13 H 1 0.027 0.021 . . . . . . 118 L HD1# . 17125 1 1232 . 1 1 118 118 LEU HD21 H 1 -0.089 0.058 . . . . . . 118 L HD2# . 17125 1 1233 . 1 1 118 118 LEU HD22 H 1 -0.089 0.058 . . . . . . 118 L HD2# . 17125 1 1234 . 1 1 118 118 LEU HD23 H 1 -0.089 0.058 . . . . . . 118 L HD2# . 17125 1 1235 . 1 1 118 118 LEU HG H 1 1.183 0.007 . 1 . . . . 118 L HG . 17125 1 1236 . 1 1 118 118 LEU C C 13 174.427 0.010 . 1 . . . . 118 L C . 17125 1 1237 . 1 1 118 118 LEU CB C 13 42.334 0.080 . 1 . . . . 118 L CB . 17125 1 1238 . 1 1 118 118 LEU N N 15 129.678 0.072 . 1 . . . . 118 L N . 17125 1 1239 . 1 1 119 119 ALA H H 1 8.391 0.025 . 1 . . . . 119 A HN . 17125 1 1240 . 1 1 119 119 ALA HA H 1 4.147 0.009 . 1 . . . . 119 A HA . 17125 1 1241 . 1 1 119 119 ALA HB1 H 1 1.489 0.016 . . . . . . 119 A HB# . 17125 1 1242 . 1 1 119 119 ALA HB2 H 1 1.489 0.016 . . . . . . 119 A HB# . 17125 1 1243 . 1 1 119 119 ALA HB3 H 1 1.489 0.016 . . . . . . 119 A HB# . 17125 1 1244 . 1 1 119 119 ALA C C 13 179.625 0.010 . 1 . . . . 119 A C . 17125 1 1245 . 1 1 119 119 ALA CB C 13 19.032 0.054 . 1 . . . . 119 A CB . 17125 1 1246 . 1 1 119 119 ALA N N 15 121.624 0.230 . 1 . . . . 119 A N . 17125 1 1247 . 1 1 120 120 GLY H H 1 8.086 0.017 . 1 . . . . 120 G HN . 17125 1 1248 . 1 1 120 120 GLY HA2 H 1 4.317 0.012 . . . . . . 120 G HA1 . 17125 1 1249 . 1 1 120 120 GLY HA3 H 1 3.689 0.010 . 2 . . . . 120 G HA2 . 17125 1 1250 . 1 1 120 120 GLY CA C 13 43.889 0.014 . 1 . . . . 120 G CA . 17125 1 1251 . 1 1 120 120 GLY N N 15 104.020 0.039 . 1 . . . . 120 G N . 17125 1 1252 . 1 1 121 121 SER H H 1 7.864 0.038 . 1 . . . . 121 S HN . 17125 1 1253 . 1 1 121 121 SER HA H 1 5.125 0.015 . 1 . . . . 121 S HA . 17125 1 1254 . 1 1 121 121 SER HB2 H 1 3.669 0.013 . . . . . . 121 S HB# . 17125 1 1255 . 1 1 121 121 SER HB3 H 1 3.669 0.013 . . . . . . 121 S HB# . 17125 1 1256 . 1 1 121 121 SER CA C 13 56.106 0.060 . 1 . . . . 121 S CA . 17125 1 1257 . 1 1 121 121 SER CB C 13 64.327 0.131 . 1 . . . . 121 S CB . 17125 1 1258 . 1 1 121 121 SER N N 15 112.395 0.010 . 1 . . . . 121 S N . 17125 1 1259 . 1 1 122 122 PHE H H 1 9.812 0.015 . 1 . . . . 122 F HN . 17125 1 1260 . 1 1 122 122 PHE HA H 1 4.891 0.007 . 1 . . . . 122 F HA . 17125 1 1261 . 1 1 122 122 PHE HB2 H 1 3.424 0.007 . . . . . . 122 F HB1 . 17125 1 1262 . 1 1 122 122 PHE HB3 H 1 3.051 0.007 . 2 . . . . 122 F HB2 . 17125 1 1263 . 1 1 122 122 PHE HD1 H 1 7.479 0.016 . . . . . . 122 F HD# . 17125 1 1264 . 1 1 122 122 PHE HD2 H 1 7.479 0.016 . . . . . . 122 F HD# . 17125 1 1265 . 1 1 122 122 PHE HE1 H 1 7.243 0.032 . . . . . . 122 F HE# . 17125 1 1266 . 1 1 122 122 PHE HE2 H 1 7.243 0.032 . . . . . . 122 F HE# . 17125 1 1267 . 1 1 122 122 PHE C C 13 174.154 0.010 . 1 . . . . 122 F C . 17125 1 1268 . 1 1 122 122 PHE CB C 13 41.413 0.013 . 1 . . . . 122 F CB . 17125 1 1269 . 1 1 122 122 PHE CD1 C 13 131.025 0.010 . . . . . . 122 F CD# . 17125 1 1270 . 1 1 122 122 PHE CD2 C 13 131.025 0.010 . . . . . . 122 F CD# . 17125 1 1271 . 1 1 122 122 PHE CE1 C 13 130.970 0.010 . . . . . . 122 F CE# . 17125 1 1272 . 1 1 122 122 PHE CE2 C 13 130.970 0.010 . . . . . . 122 F CE# . 17125 1 1273 . 1 1 123 123 GLU H H 1 8.491 0.032 . 1 . . . . 123 E HN . 17125 1 1274 . 1 1 123 123 GLU HA H 1 4.637 0.022 . 1 . . . . 123 E HA . 17125 1 1275 . 1 1 123 123 GLU HB2 H 1 2.123 0.014 . . . . . . 123 E HB# . 17125 1 1276 . 1 1 123 123 GLU HB3 H 1 2.123 0.014 . . . . . . 123 E HB# . 17125 1 1277 . 1 1 123 123 GLU HG2 H 1 2.434 0.017 . . . . . . 123 E HG1 . 17125 1 1278 . 1 1 123 123 GLU HG3 H 1 2.335 0.006 . 2 . . . . 123 E HG2 . 17125 1 1279 . 1 1 123 123 GLU C C 13 176.166 0.010 . 1 . . . . 123 E C . 17125 1 1280 . 1 1 123 123 GLU CA C 13 56.200 0.010 . 1 . . . . 123 E CA . 17125 1 1281 . 1 1 123 123 GLU CB C 13 30.457 0.058 . 1 . . . . 123 E CB . 17125 1 1282 . 1 1 123 123 GLU CG C 13 36.169 0.061 . 1 . . . . 123 E CG . 17125 1 1283 . 1 1 123 123 GLU N N 15 119.357 0.099 . 1 . . . . 123 E N . 17125 1 1284 . 1 1 124 124 GLY H H 1 8.360 0.032 . 1 . . . . 124 G HN . 17125 1 1285 . 1 1 124 124 GLY HA2 H 1 4.258 0.008 . . . . . . 124 G HA1 . 17125 1 1286 . 1 1 124 124 GLY HA3 H 1 4.150 0.006 . 2 . . . . 124 G HA2 . 17125 1 1287 . 1 1 124 124 GLY C C 13 172.092 0.010 . 1 . . . . 124 G C . 17125 1 1288 . 1 1 124 124 GLY CA C 13 45.533 0.114 . 1 . . . . 124 G CA . 17125 1 1289 . 1 1 124 124 GLY N N 15 109.031 0.070 . 1 . . . . 124 G N . 17125 1 1290 . 1 1 125 125 ASP H H 1 8.579 0.029 . 1 . . . . 125 D HN . 17125 1 1291 . 1 1 125 125 ASP HA H 1 5.003 0.041 . 1 . . . . 125 D HA . 17125 1 1292 . 1 1 125 125 ASP HB2 H 1 3.095 0.012 . . . . . . 125 D HB1 . 17125 1 1293 . 1 1 125 125 ASP HB3 H 1 2.729 0.007 . 2 . . . . 125 D HB2 . 17125 1 1294 . 1 1 125 125 ASP CA C 13 53.406 0.010 . 1 . . . . 125 D CA . 17125 1 1295 . 1 1 125 125 ASP CB C 13 42.997 0.166 . 1 . . . . 125 D CB . 17125 1 1296 . 1 1 125 125 ASP N N 15 116.171 0.133 . 1 . . . . 125 D N . 17125 1 1297 . 1 1 126 126 THR H H 1 7.941 0.009 . 1 . . . . 126 T HN . 17125 1 1298 . 1 1 126 126 THR HA H 1 4.700 0.010 . 1 . . . . 126 T HA . 17125 1 1299 . 1 1 126 126 THR HB H 1 3.972 0.022 . 1 . . . . 126 T HB . 17125 1 1300 . 1 1 126 126 THR HG21 H 1 1.336 0.004 . . . . . . 126 T HG2# . 17125 1 1301 . 1 1 126 126 THR HG22 H 1 1.336 0.004 . . . . . . 126 T HG2# . 17125 1 1302 . 1 1 126 126 THR HG23 H 1 1.336 0.004 . . . . . . 126 T HG2# . 17125 1 1303 . 1 1 126 126 THR C C 13 172.392 0.010 . 1 . . . . 126 T C . 17125 1 1304 . 1 1 126 126 THR CA C 13 62.227 0.027 . 1 . . . . 126 T CA . 17125 1 1305 . 1 1 126 126 THR CB C 13 71.452 0.104 . 1 . . . . 126 T CB . 17125 1 1306 . 1 1 126 126 THR CG2 C 13 20.669 0.033 . 1 . . . . 126 T CG2 . 17125 1 1307 . 1 1 127 127 LYS H H 1 8.834 0.035 . 1 . . . . 127 K HN . 17125 1 1308 . 1 1 127 127 LYS HA H 1 5.120 0.018 . 1 . . . . 127 K HA . 17125 1 1309 . 1 1 127 127 LYS HB2 H 1 2.011 0.012 . . . . . . 127 K HB1 . 17125 1 1310 . 1 1 127 127 LYS HB3 H 1 1.787 0.017 . 2 . . . . 127 K HB2 . 17125 1 1311 . 1 1 127 127 LYS HD2 H 1 1.614 0.002 . . . . . . 127 K HD# . 17125 1 1312 . 1 1 127 127 LYS HD3 H 1 1.614 0.002 . . . . . . 127 K HD# . 17125 1 1313 . 1 1 127 127 LYS HE2 H 1 3.085 0.003 . . . . . . 127 K HE# . 17125 1 1314 . 1 1 127 127 LYS HE3 H 1 3.085 0.003 . . . . . . 127 K HE# . 17125 1 1315 . 1 1 127 127 LYS HG2 H 1 1.406 0.010 . . . . . . 127 K HG# . 17125 1 1316 . 1 1 127 127 LYS HG3 H 1 1.406 0.010 . . . . . . 127 K HG# . 17125 1 1317 . 1 1 127 127 LYS C C 13 177.425 0.010 . 1 . . . . 127 K C . 17125 1 1318 . 1 1 127 127 LYS CB C 13 34.756 0.097 . 1 . . . . 127 K CB . 17125 1 1319 . 1 1 127 127 LYS N N 15 127.506 0.069 . 1 . . . . 127 K N . 17125 1 1320 . 1 1 128 128 MET H H 1 8.757 0.018 . 1 . . . . 128 M HN . 17125 1 1321 . 1 1 128 128 MET HA H 1 4.211 0.015 . 1 . . . . 128 M HA . 17125 1 1322 . 1 1 128 128 MET HB2 H 1 2.126 0.019 . . . . . . 128 M HB1 . 17125 1 1323 . 1 1 128 128 MET HB3 H 1 1.359 0.010 . 2 . . . . 128 M HB2 . 17125 1 1324 . 1 1 128 128 MET HE1 H 1 -0.257 0.006 . . . . . . 128 M HE# . 17125 1 1325 . 1 1 128 128 MET HE2 H 1 -0.257 0.006 . . . . . . 128 M HE# . 17125 1 1326 . 1 1 128 128 MET HE3 H 1 -0.257 0.006 . . . . . . 128 M HE# . 17125 1 1327 . 1 1 128 128 MET HG2 H 1 2.947 0.013 . . . . . . 128 M HG1 . 17125 1 1328 . 1 1 128 128 MET HG3 H 1 2.303 0.014 . 2 . . . . 128 M HG2 . 17125 1 1329 . 1 1 128 128 MET C C 13 175.587 0.010 . 1 . . . . 128 M C . 17125 1 1330 . 1 1 128 128 MET CA C 13 54.058 0.061 . 1 . . . . 128 M CA . 17125 1 1331 . 1 1 128 128 MET CE C 13 14.609 0.058 . 1 . . . . 128 M CE . 17125 1 1332 . 1 1 128 128 MET CG C 13 31.952 0.112 . 1 . . . . 128 M CG . 17125 1 1333 . 1 1 128 128 MET N N 15 119.881 0.085 . 1 . . . . 128 M N . 17125 1 1334 . 1 1 129 129 ILE H H 1 7.288 0.029 . 1 . . . . 129 I HN . 17125 1 1335 . 1 1 129 129 ILE HA H 1 4.428 0.014 . 1 . . . . 129 I HA . 17125 1 1336 . 1 1 129 129 ILE HB H 1 2.029 0.019 . 1 . . . . 129 I HB . 17125 1 1337 . 1 1 129 129 ILE HD11 H 1 0.854 0.013 . . . . . . 129 I HD1# . 17125 1 1338 . 1 1 129 129 ILE HD12 H 1 0.854 0.013 . . . . . . 129 I HD1# . 17125 1 1339 . 1 1 129 129 ILE HD13 H 1 0.854 0.013 . . . . . . 129 I HD1# . 17125 1 1340 . 1 1 129 129 ILE HG12 H 1 1.385 0.012 . . . . . . 129 I HG11 . 17125 1 1341 . 1 1 129 129 ILE HG13 H 1 0.686 0.012 . 2 . . . . 129 I HG12 . 17125 1 1342 . 1 1 129 129 ILE HG21 H 1 1.218 0.008 . . . . . . 129 I HG2# . 17125 1 1343 . 1 1 129 129 ILE HG22 H 1 1.218 0.008 . . . . . . 129 I HG2# . 17125 1 1344 . 1 1 129 129 ILE HG23 H 1 1.218 0.008 . . . . . . 129 I HG2# . 17125 1 1345 . 1 1 129 129 ILE CA C 13 59.944 0.201 . 1 . . . . 129 I CA . 17125 1 1346 . 1 1 129 129 ILE CB C 13 36.155 0.044 . 1 . . . . 129 I CB . 17125 1 1347 . 1 1 129 129 ILE CD1 C 13 14.809 0.015 . 1 . . . . 129 I CD1 . 17125 1 1348 . 1 1 129 129 ILE CG1 C 13 25.003 0.021 . 1 . . . . 129 I CG1 . 17125 1 1349 . 1 1 129 129 ILE CG2 C 13 19.526 0.040 . 1 . . . . 129 I CG2 . 17125 1 1350 . 1 1 129 129 ILE N N 15 117.951 0.105 . 1 . . . . 129 I N . 17125 1 1351 . 1 1 130 130 PRO HA H 1 4.558 0.011 . 1 . . . . 130 P HA . 17125 1 1352 . 1 1 130 130 PRO HB2 H 1 2.382 0.013 . . . . . . 130 P HB1 . 17125 1 1353 . 1 1 130 130 PRO HB3 H 1 1.939 0.029 . 2 . . . . 130 P HB2 . 17125 1 1354 . 1 1 130 130 PRO HD2 H 1 3.956 0.014 . . . . . . 130 P HD1 . 17125 1 1355 . 1 1 130 130 PRO HD3 H 1 3.700 0.005 . 2 . . . . 130 P HD2 . 17125 1 1356 . 1 1 130 130 PRO HG2 H 1 2.129 0.003 . . . . . . 130 P HG# . 17125 1 1357 . 1 1 130 130 PRO HG3 H 1 2.129 0.003 . . . . . . 130 P HG# . 17125 1 1358 . 1 1 130 130 PRO C C 13 176.123 0.010 . 1 . . . . 130 P C . 17125 1 1359 . 1 1 130 130 PRO CA C 13 63.194 0.209 . 1 . . . . 130 P CA . 17125 1 1360 . 1 1 130 130 PRO CB C 13 31.169 0.092 . 1 . . . . 130 P CB . 17125 1 1361 . 1 1 130 130 PRO CD C 13 49.936 0.164 . 1 . . . . 130 P CD . 17125 1 1362 . 1 1 131 131 LEU H H 1 7.620 0.029 . 1 . . . . 131 L HN . 17125 1 1363 . 1 1 131 131 LEU HA H 1 4.443 0.014 . 1 . . . . 131 L HA . 17125 1 1364 . 1 1 131 131 LEU HB2 H 1 0.639 0.019 . . . . . . 131 L HB1 . 17125 1 1365 . 1 1 131 131 LEU HB3 H 1 0.324 0.011 . 2 . . . . 131 L HB2 . 17125 1 1366 . 1 1 131 131 LEU HD11 H 1 0.069 0.010 . . . . . . 131 L HD1# . 17125 1 1367 . 1 1 131 131 LEU HD12 H 1 0.069 0.010 . . . . . . 131 L HD1# . 17125 1 1368 . 1 1 131 131 LEU HD13 H 1 0.069 0.010 . . . . . . 131 L HD1# . 17125 1 1369 . 1 1 131 131 LEU HD21 H 1 0.541 0.008 . . . . . . 131 L HD2# . 17125 1 1370 . 1 1 131 131 LEU HD22 H 1 0.541 0.008 . . . . . . 131 L HD2# . 17125 1 1371 . 1 1 131 131 LEU HD23 H 1 0.541 0.008 . . . . . . 131 L HD2# . 17125 1 1372 . 1 1 131 131 LEU HG H 1 1.367 0.014 . 1 . . . . 131 L HG . 17125 1 1373 . 1 1 131 131 LEU C C 13 175.787 0.010 . 1 . . . . 131 L C . 17125 1 1374 . 1 1 131 131 LEU CA C 13 52.885 0.311 . 1 . . . . 131 L CA . 17125 1 1375 . 1 1 131 131 LEU CB C 13 44.783 0.086 . 1 . . . . 131 L CB . 17125 1 1376 . 1 1 131 131 LEU CD1 C 13 26.507 0.116 . 2 . . . . 131 L CD1 . 17125 1 1377 . 1 1 131 131 LEU CD2 C 13 22.944 0.059 . 2 . . . . 131 L CD2 . 17125 1 1378 . 1 1 131 131 LEU CG C 13 25.526 0.106 . 1 . . . . 131 L CG . 17125 1 1379 . 1 1 131 131 LEU N N 15 122.605 0.069 . 1 . . . . 131 L N . 17125 1 1380 . 1 1 132 132 ASN H H 1 9.016 0.025 . 1 . . . . 132 N HN . 17125 1 1381 . 1 1 132 132 ASN HA H 1 5.095 0.014 . 1 . . . . 132 N HA . 17125 1 1382 . 1 1 132 132 ASN HB2 H 1 3.146 0.014 . . . . . . 132 N HB1 . 17125 1 1383 . 1 1 132 132 ASN HB3 H 1 2.811 0.007 . 2 . . . . 132 N HB2 . 17125 1 1384 . 1 1 132 132 ASN HD21 H 1 7.725 0.024 . 2 . . . . 132 N HD21 . 17125 1 1385 . 1 1 132 132 ASN HD22 H 1 7.032 0.026 . 2 . . . . 132 N HD22 . 17125 1 1386 . 1 1 132 132 ASN C C 13 175.959 0.010 . 1 . . . . 132 N C . 17125 1 1387 . 1 1 132 132 ASN CA C 13 51.089 0.326 . 1 . . . . 132 N CA . 17125 1 1388 . 1 1 132 132 ASN CB C 13 35.770 0.096 . 1 . . . . 132 N CB . 17125 1 1389 . 1 1 132 132 ASN N N 15 119.592 0.101 . 1 . . . . 132 N N . 17125 1 1390 . 1 1 132 132 ASN ND2 N 15 112.833 0.040 . . . . . . 132 N ND . 17125 1 1391 . 1 1 133 133 TRP H H 1 7.947 0.024 . 1 . . . . 133 W HN . 17125 1 1392 . 1 1 133 133 TRP HA H 1 3.850 0.013 . 1 . . . . 133 W HA . 17125 1 1393 . 1 1 133 133 TRP HB2 H 1 3.066 0.008 . . . . . . 133 W HB1 . 17125 1 1394 . 1 1 133 133 TRP HB3 H 1 3.288 0.014 . 2 . . . . 133 W HB2 . 17125 1 1395 . 1 1 133 133 TRP HD1 H 1 7.512 0.022 . 1 . . . . 133 W HD1 . 17125 1 1396 . 1 1 133 133 TRP HE1 H 1 10.151 0.021 . 1 . . . . 133 W HE1 . 17125 1 1397 . 1 1 133 133 TRP HE3 H 1 5.781 0.006 . 1 . . . . 133 W HE3 . 17125 1 1398 . 1 1 133 133 TRP HH2 H 1 6.723 0.022 . 1 . . . . 133 W Hh2 . 17125 1 1399 . 1 1 133 133 TRP HZ2 H 1 7.695 0.013 . 1 . . . . 133 W Hz2 . 17125 1 1400 . 1 1 133 133 TRP HZ3 H 1 4.610 0.006 . 1 . . . . 133 W Hz3 . 17125 1 1401 . 1 1 133 133 TRP C C 13 177.484 0.010 . 1 . . . . 133 W C . 17125 1 1402 . 1 1 133 133 TRP CA C 13 61.259 0.126 . 1 . . . . 133 W CA . 17125 1 1403 . 1 1 133 133 TRP CB C 13 28.140 0.088 . 1 . . . . 133 W CB . 17125 1 1404 . 1 1 133 133 TRP N N 15 124.110 0.078 . 1 . . . . 133 W N . 17125 1 1405 . 1 1 134 134 ASP H H 1 8.366 0.020 . 1 . . . . 134 D HN . 17125 1 1406 . 1 1 134 134 ASP HA H 1 4.872 0.009 . 1 . . . . 134 D HA . 17125 1 1407 . 1 1 134 134 ASP HB2 H 1 2.647 0.003 . . . . . . 134 D HB1 . 17125 1 1408 . 1 1 134 134 ASP HB3 H 1 2.873 0.006 . 2 . . . . 134 D HB2 . 17125 1 1409 . 1 1 134 134 ASP C C 13 176.710 0.010 . 1 . . . . 134 D C . 17125 1 1410 . 1 1 134 134 ASP CA C 13 56.858 0.039 . 1 . . . . 134 D CA . 17125 1 1411 . 1 1 134 134 ASP CB C 13 40.238 0.164 . 1 . . . . 134 D CB . 17125 1 1412 . 1 1 134 134 ASP N N 15 115.621 0.058 . 1 . . . . 134 D N . 17125 1 1413 . 1 1 135 135 ASP H H 1 8.132 0.026 . 1 . . . . 135 D HN . 17125 1 1414 . 1 1 135 135 ASP HA H 1 4.866 0.014 . 1 . . . . 135 D HA . 17125 1 1415 . 1 1 135 135 ASP HB2 H 1 2.875 0.013 . . . . . . 135 D HB1 . 17125 1 1416 . 1 1 135 135 ASP HB3 H 1 2.644 0.013 . 2 . . . . 135 D HB2 . 17125 1 1417 . 1 1 135 135 ASP C C 13 174.533 0.010 . 1 . . . . 135 D C . 17125 1 1418 . 1 1 135 135 ASP CA C 13 54.976 0.005 . 1 . . . . 135 D CA . 17125 1 1419 . 1 1 135 135 ASP CB C 13 40.629 0.087 . 1 . . . . 135 D CB . 17125 1 1420 . 1 1 135 135 ASP N N 15 117.875 0.062 . 1 . . . . 135 D N . 17125 1 1421 . 1 1 136 136 PHE H H 1 8.400 0.022 . 1 . . . . 136 F HN . 17125 1 1422 . 1 1 136 136 PHE HA H 1 5.277 0.011 . 1 . . . . 136 F HA . 17125 1 1423 . 1 1 136 136 PHE HB2 H 1 3.458 0.014 . . . . . . 136 F HB1 . 17125 1 1424 . 1 1 136 136 PHE HB3 H 1 3.342 0.013 . 2 . . . . 136 F HB2 . 17125 1 1425 . 1 1 136 136 PHE HD1 H 1 7.064 0.036 . . . . . . 136 F HD# . 17125 1 1426 . 1 1 136 136 PHE HD2 H 1 7.064 0.036 . . . . . . 136 F HD# . 17125 1 1427 . 1 1 136 136 PHE HE1 H 1 6.969 0.027 . . . . . . 136 F HE# . 17125 1 1428 . 1 1 136 136 PHE HE2 H 1 6.969 0.027 . . . . . . 136 F HE# . 17125 1 1429 . 1 1 136 136 PHE C C 13 173.822 0.010 . 1 . . . . 136 F C . 17125 1 1430 . 1 1 136 136 PHE CA C 13 57.026 0.152 . 1 . . . . 136 F CA . 17125 1 1431 . 1 1 136 136 PHE CB C 13 44.348 0.161 . 1 . . . . 136 F CB . 17125 1 1432 . 1 1 136 136 PHE CD1 C 13 132.442 0.013 . . . . . . 136 F CD# . 17125 1 1433 . 1 1 136 136 PHE CD2 C 13 132.442 0.013 . . . . . . 136 F CD# . 17125 1 1434 . 1 1 136 136 PHE CE1 C 13 132.367 0.013 . . . . . . 136 F CE# . 17125 1 1435 . 1 1 136 136 PHE CE2 C 13 132.367 0.013 . . . . . . 136 F CE# . 17125 1 1436 . 1 1 136 136 PHE N N 15 118.884 0.104 . 1 . . . . 136 F N . 17125 1 1437 . 1 1 137 137 THR H H 1 9.430 0.024 . 1 . . . . 137 T HN . 17125 1 1438 . 1 1 137 137 THR HA H 1 4.934 0.012 . 1 . . . . 137 T HA . 17125 1 1439 . 1 1 137 137 THR HB H 1 4.074 0.010 . 1 . . . . 137 T HB . 17125 1 1440 . 1 1 137 137 THR HG21 H 1 1.289 0.006 . . . . . . 137 T HG2# . 17125 1 1441 . 1 1 137 137 THR HG22 H 1 1.289 0.006 . . . . . . 137 T HG2# . 17125 1 1442 . 1 1 137 137 THR HG23 H 1 1.289 0.006 . . . . . . 137 T HG2# . 17125 1 1443 . 1 1 137 137 THR C C 13 172.950 0.010 . 1 . . . . 137 T C . 17125 1 1444 . 1 1 137 137 THR CA C 13 60.356 0.235 . 1 . . . . 137 T CA . 17125 1 1445 . 1 1 137 137 THR CB C 13 69.075 8.890 . 1 . . . . 137 T CB . 17125 1 1446 . 1 1 137 137 THR CG2 C 13 21.110 0.031 . 1 . . . . 137 T CG2 . 17125 1 1447 . 1 1 137 137 THR N N 15 115.425 0.065 . 1 . . . . 137 T N . 17125 1 1448 . 1 1 138 138 LYS H H 1 8.753 0.031 . 1 . . . . 138 K HN . 17125 1 1449 . 1 1 138 138 LYS HA H 1 3.699 0.011 . 1 . . . . 138 K HA . 17125 1 1450 . 1 1 138 138 LYS HB2 H 1 1.220 0.012 . . . . . . 138 K HB1 . 17125 1 1451 . 1 1 138 138 LYS HB3 H 1 -0.722 0.010 . 2 . . . . 138 K HB2 . 17125 1 1452 . 1 1 138 138 LYS HD2 H 1 1.287 0.028 . . . . . . 138 K HD1 . 17125 1 1453 . 1 1 138 138 LYS HD3 H 1 1.412 0.005 . 2 . . . . 138 K HD2 . 17125 1 1454 . 1 1 138 138 LYS HE2 H 1 2.747 0.007 . . . . . . 138 K HE1 . 17125 1 1455 . 1 1 138 138 LYS HE3 H 1 2.646 0.030 . 2 . . . . 138 K HE2 . 17125 1 1456 . 1 1 138 138 LYS HG2 H 1 0.670 0.012 . . . . . . 138 K HG1 . 17125 1 1457 . 1 1 138 138 LYS HG3 H 1 0.185 0.013 . 2 . . . . 138 K HG2 . 17125 1 1458 . 1 1 138 138 LYS C C 13 176.137 0.010 . 1 . . . . 138 K C . 17125 1 1459 . 1 1 138 138 LYS CA C 13 56.714 0.098 . 1 . . . . 138 K CA . 17125 1 1460 . 1 1 138 138 LYS CB C 13 29.288 0.070 . 1 . . . . 138 K CB . 17125 1 1461 . 1 1 138 138 LYS CD C 13 28.804 0.170 . 1 . . . . 138 K CD . 17125 1 1462 . 1 1 138 138 LYS CE C 13 40.573 0.081 . 1 . . . . 138 K CE . 17125 1 1463 . 1 1 138 138 LYS CG C 13 23.580 0.104 . 1 . . . . 138 K CG . 17125 1 1464 . 1 1 138 138 LYS N N 15 131.372 0.160 . 1 . . . . 138 K N . 17125 1 1465 . 1 1 139 139 VAL H H 1 9.212 0.030 . 1 . . . . 139 V HN . 17125 1 1466 . 1 1 139 139 VAL HA H 1 4.312 0.009 . 1 . . . . 139 V HA . 17125 1 1467 . 1 1 139 139 VAL HB H 1 2.231 0.011 . 1 . . . . 139 V HB . 17125 1 1468 . 1 1 139 139 VAL HG11 H 1 1.007 0.022 . . . . . . 139 V HG# . 17125 1 1469 . 1 1 139 139 VAL HG12 H 1 1.007 0.022 . . . . . . 139 V HG# . 17125 1 1470 . 1 1 139 139 VAL HG13 H 1 1.007 0.022 . . . . . . 139 V HG# . 17125 1 1471 . 1 1 139 139 VAL HG21 H 1 1.007 0.022 . . . . . . 139 V HG# . 17125 1 1472 . 1 1 139 139 VAL HG22 H 1 1.007 0.022 . . . . . . 139 V HG# . 17125 1 1473 . 1 1 139 139 VAL HG23 H 1 1.007 0.022 . . . . . . 139 V HG# . 17125 1 1474 . 1 1 139 139 VAL C C 13 176.146 0.010 . 1 . . . . 139 V C . 17125 1 1475 . 1 1 139 139 VAL CA C 13 62.288 0.173 . 1 . . . . 139 V CA . 17125 1 1476 . 1 1 139 139 VAL CB C 13 32.518 0.157 . 1 . . . . 139 V CB . 17125 1 1477 . 1 1 139 139 VAL CG1 C 13 20.968 0.081 . 2 . . . . 139 V CG1 . 17125 1 1478 . 1 1 139 139 VAL CG2 C 13 19.581 0.045 . 2 . . . . 139 V CG2 . 17125 1 1479 . 1 1 139 139 VAL N N 15 126.455 0.101 . 1 . . . . 139 V N . 17125 1 1480 . 1 1 140 140 SER H H 1 7.594 0.023 . 1 . . . . 140 S HN . 17125 1 1481 . 1 1 140 140 SER HA H 1 4.690 0.012 . 1 . . . . 140 S HA . 17125 1 1482 . 1 1 140 140 SER HB2 H 1 3.925 0.016 . . . . . . 140 S HB1 . 17125 1 1483 . 1 1 140 140 SER HB3 H 1 3.777 0.037 . 2 . . . . 140 S HB2 . 17125 1 1484 . 1 1 140 140 SER C C 13 172.461 0.010 . 1 . . . . 140 S C . 17125 1 1485 . 1 1 140 140 SER CA C 13 57.960 0.030 . 1 . . . . 140 S CA . 17125 1 1486 . 1 1 140 140 SER CB C 13 64.917 0.148 . 1 . . . . 140 S CB . 17125 1 1487 . 1 1 140 140 SER N N 15 113.351 0.139 . 1 . . . . 140 S N . 17125 1 1488 . 1 1 141 141 SER H H 1 8.231 0.029 . 1 . . . . 141 S HN . 17125 1 1489 . 1 1 141 141 SER HA H 1 5.369 0.011 . 1 . . . . 141 S HA . 17125 1 1490 . 1 1 141 141 SER HB2 H 1 3.696 0.010 . . . . . . 141 S HB1 . 17125 1 1491 . 1 1 141 141 SER HB3 H 1 3.547 0.014 . 2 . . . . 141 S HB2 . 17125 1 1492 . 1 1 141 141 SER C C 13 173.252 0.010 . 1 . . . . 141 S C . 17125 1 1493 . 1 1 141 141 SER CA C 13 57.202 0.044 . 1 . . . . 141 S CA . 17125 1 1494 . 1 1 141 141 SER CB C 13 64.153 0.200 . 1 . . . . 141 S CB . 17125 1 1495 . 1 1 141 141 SER N N 15 115.045 0.148 . 1 . . . . 141 S N . 17125 1 1496 . 1 1 142 142 ARG H H 1 8.718 0.030 . 1 . . . . 142 R HN . 17125 1 1497 . 1 1 142 142 ARG HA H 1 4.842 0.005 . 1 . . . . 142 R HA . 17125 1 1498 . 1 1 142 142 ARG HB2 H 1 2.050 0.009 . . . . . . 142 R HB1 . 17125 1 1499 . 1 1 142 142 ARG HB3 H 1 1.989 0.006 . 2 . . . . 142 R HB2 . 17125 1 1500 . 1 1 142 142 ARG HD2 H 1 3.442 0.011 . . . . . . 142 R HD1 . 17125 1 1501 . 1 1 142 142 ARG HD3 H 1 3.272 0.023 . 2 . . . . 142 R HD2 . 17125 1 1502 . 1 1 142 142 ARG HE H 1 7.359 0.017 . 1 . . . . 142 R HE . 17125 1 1503 . 1 1 142 142 ARG HG2 H 1 1.738 0.016 . . . . . . 142 R HG1 . 17125 1 1504 . 1 1 142 142 ARG HG3 H 1 1.631 0.007 . 2 . . . . 142 R HG2 . 17125 1 1505 . 1 1 142 142 ARG C C 13 173.998 0.010 . 1 . . . . 142 R C . 17125 1 1506 . 1 1 142 142 ARG CA C 13 55.374 0.162 . 1 . . . . 142 R CA . 17125 1 1507 . 1 1 142 142 ARG CB C 13 33.332 0.054 . 1 . . . . 142 R CB . 17125 1 1508 . 1 1 142 142 ARG CD C 13 43.224 0.043 . 1 . . . . 142 R CD . 17125 1 1509 . 1 1 142 142 ARG CG C 13 27.307 0.075 . 1 . . . . 142 R CG . 17125 1 1510 . 1 1 142 142 ARG N N 15 126.828 0.067 . 1 . . . . 142 R N . 17125 1 1511 . 1 1 142 142 ARG NE N 15 84.137 0.345 . 1 . . . . 142 R NE . 17125 1 1512 . 1 1 143 143 THR H H 1 9.240 0.037 . 1 . . . . 143 T HN . 17125 1 1513 . 1 1 143 143 THR HA H 1 4.878 0.020 . 1 . . . . 143 T HA . 17125 1 1514 . 1 1 143 143 THR HB H 1 3.902 0.008 . 1 . . . . 143 T HB . 17125 1 1515 . 1 1 143 143 THR HG21 H 1 0.991 0.011 . . . . . . 143 T HG2# . 17125 1 1516 . 1 1 143 143 THR HG22 H 1 0.991 0.011 . . . . . . 143 T HG2# . 17125 1 1517 . 1 1 143 143 THR HG23 H 1 0.991 0.011 . . . . . . 143 T HG2# . 17125 1 1518 . 1 1 143 143 THR C C 13 173.264 0.010 . 1 . . . . 143 T C . 17125 1 1519 . 1 1 143 143 THR CA C 13 62.797 0.010 . 1 . . . . 143 T CA . 17125 1 1520 . 1 1 143 143 THR CB C 13 70.224 0.146 . 1 . . . . 143 T CB . 17125 1 1521 . 1 1 143 143 THR CG2 C 13 21.456 0.126 . 1 . . . . 143 T CG2 . 17125 1 1522 . 1 1 143 143 THR N N 15 124.334 0.057 . 1 . . . . 143 T N . 17125 1 1523 . 1 1 144 144 VAL H H 1 9.242 0.026 . 1 . . . . 144 V HN . 17125 1 1524 . 1 1 144 144 VAL HA H 1 4.088 0.013 . 1 . . . . 144 V HA . 17125 1 1525 . 1 1 144 144 VAL HB H 1 0.802 0.015 . 1 . . . . 144 V HB . 17125 1 1526 . 1 1 144 144 VAL HG11 H 1 0.959 0.011 . . . . . . 144 V HG# . 17125 1 1527 . 1 1 144 144 VAL HG12 H 1 0.959 0.011 . . . . . . 144 V HG# . 17125 1 1528 . 1 1 144 144 VAL HG13 H 1 0.959 0.011 . . . . . . 144 V HG# . 17125 1 1529 . 1 1 144 144 VAL HG21 H 1 0.959 0.011 . . . . . . 144 V HG# . 17125 1 1530 . 1 1 144 144 VAL HG22 H 1 0.959 0.011 . . . . . . 144 V HG# . 17125 1 1531 . 1 1 144 144 VAL HG23 H 1 0.959 0.011 . . . . . . 144 V HG# . 17125 1 1532 . 1 1 144 144 VAL C C 13 174.261 0.010 . 1 . . . . 144 V C . 17125 1 1533 . 1 1 144 144 VAL CA C 13 61.561 0.282 . 1 . . . . 144 V CA . 17125 1 1534 . 1 1 144 144 VAL CB C 13 32.550 0.071 . 1 . . . . 144 V CB . 17125 1 1535 . 1 1 144 144 VAL CG1 C 13 26.236 14.311 . . . . . . 144 V CG# . 17125 1 1536 . 1 1 144 144 VAL CG2 C 13 26.236 14.311 . . . . . . 144 V CG# . 17125 1 1537 . 1 1 144 144 VAL N N 15 130.928 0.043 . 1 . . . . 144 V N . 17125 1 1538 . 1 1 145 145 GLU H H 1 8.662 0.031 . 1 . . . . 145 E HN . 17125 1 1539 . 1 1 145 145 GLU HA H 1 4.570 0.012 . 1 . . . . 145 E HA . 17125 1 1540 . 1 1 145 145 GLU HB2 H 1 1.937 0.012 . . . . . . 145 E HB# . 17125 1 1541 . 1 1 145 145 GLU HB3 H 1 1.937 0.012 . . . . . . 145 E HB# . 17125 1 1542 . 1 1 145 145 GLU HG2 H 1 2.316 0.003 . . . . . . 145 E HG1 . 17125 1 1543 . 1 1 145 145 GLU HG3 H 1 2.187 0.002 . 2 . . . . 145 E HG2 . 17125 1 1544 . 1 1 145 145 GLU C C 13 175.463 0.010 . 1 . . . . 145 E C . 17125 1 1545 . 1 1 145 145 GLU CA C 13 56.306 0.010 . 1 . . . . 145 E CA . 17125 1 1546 . 1 1 145 145 GLU CB C 13 30.398 0.056 . 1 . . . . 145 E CB . 17125 1 1547 . 1 1 145 145 GLU CG C 13 36.356 0.061 . 1 . . . . 145 E CG . 17125 1 1548 . 1 1 145 145 GLU N N 15 126.705 0.082 . 1 . . . . 145 E N . 17125 1 1549 . 1 1 146 146 ASP H H 1 8.257 0.027 . 1 . . . . 146 D HN . 17125 1 1550 . 1 1 146 146 ASP HA H 1 4.936 0.019 . 1 . . . . 146 D HA . 17125 1 1551 . 1 1 146 146 ASP HB2 H 1 3.205 0.013 . . . . . . 146 D HB1 . 17125 1 1552 . 1 1 146 146 ASP HB3 H 1 2.136 0.021 . 2 . . . . 146 D HB2 . 17125 1 1553 . 1 1 146 146 ASP C C 13 174.315 0.010 . 1 . . . . 146 D C . 17125 1 1554 . 1 1 146 146 ASP CA C 13 52.892 0.020 . 1 . . . . 146 D CA . 17125 1 1555 . 1 1 146 146 ASP CB C 13 46.545 0.162 . 1 . . . . 146 D CB . 17125 1 1556 . 1 1 146 146 ASP N N 15 126.223 0.069 . 1 . . . . 146 D N . 17125 1 1557 . 1 1 147 147 THR H H 1 8.043 0.025 . 1 . . . . 147 T HN . 17125 1 1558 . 1 1 147 147 THR HA H 1 3.983 0.013 . 1 . . . . 147 T HA . 17125 1 1559 . 1 1 147 147 THR HB H 1 4.224 0.007 . 1 . . . . 147 T HB . 17125 1 1560 . 1 1 147 147 THR HG21 H 1 1.363 0.009 . . . . . . 147 T HG2# . 17125 1 1561 . 1 1 147 147 THR HG22 H 1 1.363 0.009 . . . . . . 147 T HG2# . 17125 1 1562 . 1 1 147 147 THR HG23 H 1 1.363 0.009 . . . . . . 147 T HG2# . 17125 1 1563 . 1 1 147 147 THR C C 13 175.420 0.010 . 1 . . . . 147 T C . 17125 1 1564 . 1 1 147 147 THR CA C 13 65.505 0.010 . 1 . . . . 147 T CA . 17125 1 1565 . 1 1 147 147 THR CB C 13 68.600 0.140 . 1 . . . . 147 T CB . 17125 1 1566 . 1 1 147 147 THR CG2 C 13 21.602 0.018 . 1 . . . . 147 T CG2 . 17125 1 1567 . 1 1 147 147 THR N N 15 118.321 0.092 . 1 . . . . 147 T N . 17125 1 1568 . 1 1 148 148 ASN H H 1 9.928 0.026 . 1 . . . . 148 N HN . 17125 1 1569 . 1 1 148 148 ASN HA H 1 5.206 0.012 . 1 . . . . 148 N HA . 17125 1 1570 . 1 1 148 148 ASN HB2 H 1 3.445 0.018 . . . . . . 148 N HB1 . 17125 1 1571 . 1 1 148 148 ASN HB3 H 1 2.899 0.017 . 2 . . . . 148 N HB2 . 17125 1 1572 . 1 1 148 148 ASN HD21 H 1 7.951 0.006 . 2 . . . . 148 N HD21 . 17125 1 1573 . 1 1 148 148 ASN HD22 H 1 7.281 0.034 . 2 . . . . 148 N HD22 . 17125 1 1574 . 1 1 148 148 ASN CA C 13 49.130 0.153 . 1 . . . . 148 N CA . 17125 1 1575 . 1 1 148 148 ASN CB C 13 38.060 0.086 . 1 . . . . 148 N CB . 17125 1 1576 . 1 1 148 148 ASN N N 15 122.601 0.091 . 1 . . . . 148 N N . 17125 1 1577 . 1 1 148 148 ASN ND2 N 15 111.152 0.058 . 1 . . . . 148 N ND2 . 17125 1 1578 . 1 1 149 149 PRO HA H 1 4.507 0.015 . 1 . . . . 149 P HA . 17125 1 1579 . 1 1 149 149 PRO HB2 H 1 2.502 0.008 . . . . . . 149 P HB1 . 17125 1 1580 . 1 1 149 149 PRO HB3 H 1 2.085 0.002 . 2 . . . . 149 P HB2 . 17125 1 1581 . 1 1 149 149 PRO HD2 H 1 4.239 0.009 . . . . . . 149 P HD1 . 17125 1 1582 . 1 1 149 149 PRO HD3 H 1 4.044 0.009 . 2 . . . . 149 P HD2 . 17125 1 1583 . 1 1 149 149 PRO HG2 H 1 2.158 0.019 . . . . . . 149 P HG# . 17125 1 1584 . 1 1 149 149 PRO HG3 H 1 2.158 0.019 . . . . . . 149 P HG# . 17125 1 1585 . 1 1 149 149 PRO C C 13 178.811 0.010 . 1 . . . . 149 P C . 17125 1 1586 . 1 1 149 149 PRO CA C 13 64.488 0.010 . 1 . . . . 149 P CA . 17125 1 1587 . 1 1 149 149 PRO CB C 13 31.751 0.073 . 1 . . . . 149 P CB . 17125 1 1588 . 1 1 149 149 PRO CD C 13 50.681 0.065 . 1 . . . . 149 P CD . 17125 1 1589 . 1 1 149 149 PRO CG C 13 26.953 0.059 . 1 . . . . 149 P CG . 17125 1 1590 . 1 1 150 150 ALA H H 1 7.759 0.026 . 1 . . . . 150 A HN . 17125 1 1591 . 1 1 150 150 ALA HA H 1 4.066 0.026 . 1 . . . . 150 A HA . 17125 1 1592 . 1 1 150 150 ALA HB1 H 1 1.468 0.014 . . . . . . 150 A HB# . 17125 1 1593 . 1 1 150 150 ALA HB2 H 1 1.468 0.014 . . . . . . 150 A HB# . 17125 1 1594 . 1 1 150 150 ALA HB3 H 1 1.468 0.014 . . . . . . 150 A HB# . 17125 1 1595 . 1 1 150 150 ALA C C 13 177.337 0.010 . 1 . . . . 150 A C . 17125 1 1596 . 1 1 150 150 ALA CA C 13 53.633 0.121 . 1 . . . . 150 A CA . 17125 1 1597 . 1 1 150 150 ALA CB C 13 18.830 0.071 . 1 . . . . 150 A CB . 17125 1 1598 . 1 1 150 150 ALA N N 15 119.450 0.061 . 1 . . . . 150 A N . 17125 1 1599 . 1 1 151 151 LEU H H 1 8.215 0.024 . 1 . . . . 151 L HN . 17125 1 1600 . 1 1 151 151 LEU HA H 1 4.484 0.023 . 1 . . . . 151 L HA . 17125 1 1601 . 1 1 151 151 LEU HB2 H 1 2.032 0.016 . . . . . . 151 L HB1 . 17125 1 1602 . 1 1 151 151 LEU HB3 H 1 1.796 0.016 . 2 . . . . 151 L HB2 . 17125 1 1603 . 1 1 151 151 LEU HD11 H 1 1.153 0.018 . . . . . . 151 L HD1# . 17125 1 1604 . 1 1 151 151 LEU HD12 H 1 1.153 0.018 . . . . . . 151 L HD1# . 17125 1 1605 . 1 1 151 151 LEU HD13 H 1 1.153 0.018 . . . . . . 151 L HD1# . 17125 1 1606 . 1 1 151 151 LEU HD21 H 1 0.900 0.026 . . . . . . 151 L HD2# . 17125 1 1607 . 1 1 151 151 LEU HD22 H 1 0.900 0.026 . . . . . . 151 L HD2# . 17125 1 1608 . 1 1 151 151 LEU HD23 H 1 0.900 0.026 . . . . . . 151 L HD2# . 17125 1 1609 . 1 1 151 151 LEU HG H 1 1.645 0.020 . 1 . . . . 151 L HG . 17125 1 1610 . 1 1 151 151 LEU C C 13 178.414 0.010 . 1 . . . . 151 L C . 17125 1 1611 . 1 1 151 151 LEU CB C 13 41.186 0.092 . 1 . . . . 151 L CB . 17125 1 1612 . 1 1 151 151 LEU CD1 C 13 25.059 0.096 . 2 . . . . 151 L CD1 . 17125 1 1613 . 1 1 151 151 LEU CG C 13 26.951 0.062 . 1 . . . . 151 L CG . 17125 1 1614 . 1 1 151 151 LEU N N 15 113.015 0.182 . 1 . . . . 151 L N . 17125 1 1615 . 1 1 152 152 THR H H 1 7.452 0.024 . 1 . . . . 152 T HN . 17125 1 1616 . 1 1 152 152 THR HA H 1 4.421 0.018 . 1 . . . . 152 T HA . 17125 1 1617 . 1 1 152 152 THR HB H 1 4.256 0.012 . 1 . . . . 152 T HB . 17125 1 1618 . 1 1 152 152 THR HG21 H 1 1.215 0.015 . . . . . . 152 T HG2# . 17125 1 1619 . 1 1 152 152 THR HG22 H 1 1.215 0.015 . . . . . . 152 T HG2# . 17125 1 1620 . 1 1 152 152 THR HG23 H 1 1.215 0.015 . . . . . . 152 T HG2# . 17125 1 1621 . 1 1 152 152 THR C C 13 172.366 0.010 . 1 . . . . 152 T C . 17125 1 1622 . 1 1 152 152 THR CA C 13 64.459 0.177 . 1 . . . . 152 T CA . 17125 1 1623 . 1 1 152 152 THR CB C 13 69.131 0.225 . 1 . . . . 152 T CB . 17125 1 1624 . 1 1 152 152 THR CG2 C 13 21.904 0.072 . 1 . . . . 152 T CG2 . 17125 1 1625 . 1 1 152 152 THR N N 15 124.448 0.070 . 1 . . . . 152 T N . 17125 1 1626 . 1 1 153 153 HIS H H 1 8.639 0.026 . 1 . . . . 153 H HN . 17125 1 1627 . 1 1 153 153 HIS HA H 1 5.781 0.025 . 1 . . . . 153 H HA . 17125 1 1628 . 1 1 153 153 HIS HB2 H 1 2.307 0.014 . . . . . . 153 H HB1 . 17125 1 1629 . 1 1 153 153 HIS HB3 H 1 2.810 0.018 . 2 . . . . 153 H HB2 . 17125 1 1630 . 1 1 153 153 HIS HD2 H 1 6.009 0.010 . 1 . . . . 153 H HD2 . 17125 1 1631 . 1 1 153 153 HIS HE1 H 1 9.235 0.010 . 1 . . . . 153 H HE1 . 17125 1 1632 . 1 1 153 153 HIS C C 13 171.656 0.010 . 1 . . . . 153 H C . 17125 1 1633 . 1 1 153 153 HIS CA C 13 49.502 10.514 . 1 . . . . 153 H CA . 17125 1 1634 . 1 1 153 153 HIS CB C 13 30.512 0.134 . 1 . . . . 153 H CB . 17125 1 1635 . 1 1 153 153 HIS N N 15 120.814 0.182 . 1 . . . . 153 H N . 17125 1 1636 . 1 1 154 154 THR H H 1 8.714 0.024 . 1 . . . . 154 T HN . 17125 1 1637 . 1 1 154 154 THR HA H 1 5.104 0.013 . 1 . . . . 154 T HA . 17125 1 1638 . 1 1 154 154 THR HB H 1 3.830 0.011 . 1 . . . . 154 T HB . 17125 1 1639 . 1 1 154 154 THR HG21 H 1 1.142 0.011 . . . . . . 154 T HG2# . 17125 1 1640 . 1 1 154 154 THR HG22 H 1 1.142 0.011 . . . . . . 154 T HG2# . 17125 1 1641 . 1 1 154 154 THR HG23 H 1 1.142 0.011 . . . . . . 154 T HG2# . 17125 1 1642 . 1 1 154 154 THR C C 13 173.330 0.010 . 1 . . . . 154 T C . 17125 1 1643 . 1 1 154 154 THR CA C 13 60.577 0.010 . 1 . . . . 154 T CA . 17125 1 1644 . 1 1 154 154 THR CB C 13 71.273 0.107 . 1 . . . . 154 T CB . 17125 1 1645 . 1 1 154 154 THR CG2 C 13 21.835 0.057 . 1 . . . . 154 T CG2 . 17125 1 1646 . 1 1 154 154 THR N N 15 117.410 0.144 . 1 . . . . 154 T N . 17125 1 1647 . 1 1 155 155 TYR H H 1 9.197 0.023 . 1 . . . . 155 Y HN . 17125 1 1648 . 1 1 155 155 TYR HA H 1 5.213 0.012 . 1 . . . . 155 Y HA . 17125 1 1649 . 1 1 155 155 TYR HB2 H 1 3.110 0.014 . . . . . . 155 Y HB1 . 17125 1 1650 . 1 1 155 155 TYR HB3 H 1 2.768 0.018 . 2 . . . . 155 Y HB2 . 17125 1 1651 . 1 1 155 155 TYR HD1 H 1 6.778 0.013 . . . . . . 155 Y HD# . 17125 1 1652 . 1 1 155 155 TYR HD2 H 1 6.778 0.013 . . . . . . 155 Y HD# . 17125 1 1653 . 1 1 155 155 TYR HE1 H 1 6.509 0.015 . . . . . . 155 Y HE# . 17125 1 1654 . 1 1 155 155 TYR HE2 H 1 6.509 0.015 . . . . . . 155 Y HE# . 17125 1 1655 . 1 1 155 155 TYR C C 13 176.665 0.010 . 1 . . . . 155 Y C . 17125 1 1656 . 1 1 155 155 TYR CA C 13 56.897 0.010 . 1 . . . . 155 Y CA . 17125 1 1657 . 1 1 155 155 TYR CB C 13 38.924 0.157 . 1 . . . . 155 Y CB . 17125 1 1658 . 1 1 155 155 TYR CD1 C 13 132.534 0.090 . . . . . . 155 Y CD# . 17125 1 1659 . 1 1 155 155 TYR CD2 C 13 132.534 0.090 . . . . . . 155 Y CD# . 17125 1 1660 . 1 1 155 155 TYR CE1 C 13 117.488 0.016 . . . . . . 155 Y CE# . 17125 1 1661 . 1 1 155 155 TYR CE2 C 13 117.488 0.016 . . . . . . 155 Y CE# . 17125 1 1662 . 1 1 155 155 TYR N N 15 126.209 0.213 . 1 . . . . 155 Y N . 17125 1 1663 . 1 1 156 156 GLU H H 1 9.846 0.017 . 1 . . . . 156 E HN . 17125 1 1664 . 1 1 156 156 GLU HA H 1 5.430 0.024 . 1 . . . . 156 E HA . 17125 1 1665 . 1 1 156 156 GLU HB2 H 1 2.507 0.012 . . . . . . 156 E HB1 . 17125 1 1666 . 1 1 156 156 GLU HB3 H 1 2.124 0.011 . 2 . . . . 156 E HB2 . 17125 1 1667 . 1 1 156 156 GLU C C 13 176.494 0.010 . 1 . . . . 156 E C . 17125 1 1668 . 1 1 156 156 GLU CA C 13 53.848 0.146 . 1 . . . . 156 E CA . 17125 1 1669 . 1 1 156 156 GLU CB C 13 33.779 0.080 . 1 . . . . 156 E CB . 17125 1 1670 . 1 1 156 156 GLU N N 15 124.463 0.063 . 1 . . . . 156 E N . 17125 1 1671 . 1 1 157 157 VAL H H 1 8.022 0.031 . 1 . . . . 157 V HN . 17125 1 1672 . 1 1 157 157 VAL HA H 1 5.369 0.012 . 1 . . . . 157 V HA . 17125 1 1673 . 1 1 157 157 VAL HB H 1 2.097 0.012 . 1 . . . . 157 V HB . 17125 1 1674 . 1 1 157 157 VAL HG11 H 1 1.024 0.011 . . . . . . 157 V HG# . 17125 1 1675 . 1 1 157 157 VAL HG12 H 1 1.024 0.011 . . . . . . 157 V HG# . 17125 1 1676 . 1 1 157 157 VAL HG13 H 1 1.024 0.011 . . . . . . 157 V HG# . 17125 1 1677 . 1 1 157 157 VAL HG21 H 1 1.024 0.011 . . . . . . 157 V HG# . 17125 1 1678 . 1 1 157 157 VAL HG22 H 1 1.024 0.011 . . . . . . 157 V HG# . 17125 1 1679 . 1 1 157 157 VAL HG23 H 1 1.024 0.011 . . . . . . 157 V HG# . 17125 1 1680 . 1 1 157 157 VAL C C 13 175.341 0.010 . 1 . . . . 157 V C . 17125 1 1681 . 1 1 157 157 VAL CA C 13 61.702 0.260 . 1 . . . . 157 V CA . 17125 1 1682 . 1 1 157 157 VAL CB C 13 33.606 0.034 . 1 . . . . 157 V CB . 17125 1 1683 . 1 1 157 157 VAL CG1 C 13 20.189 0.008 . . . . . . 157 V CG# . 17125 1 1684 . 1 1 157 157 VAL CG2 C 13 20.189 0.008 . . . . . . 157 V CG# . 17125 1 1685 . 1 1 157 157 VAL N N 15 122.496 0.035 . 1 . . . . 157 V N . 17125 1 1686 . 1 1 158 158 TRP H H 1 9.880 0.030 . 1 . . . . 158 W HN . 17125 1 1687 . 1 1 158 158 TRP HA H 1 6.017 0.016 . 1 . . . . 158 W HA . 17125 1 1688 . 1 1 158 158 TRP HB2 H 1 3.180 0.021 . . . . . . 158 W HB1 . 17125 1 1689 . 1 1 158 158 TRP HB3 H 1 3.523 0.014 . 2 . . . . 158 W HB2 . 17125 1 1690 . 1 1 158 158 TRP HD1 H 1 7.179 0.010 . 1 . . . . 158 W HD1 . 17125 1 1691 . 1 1 158 158 TRP HE1 H 1 11.375 0.007 . 1 . . . . 158 W HE1 . 17125 1 1692 . 1 1 158 158 TRP HE3 H 1 7.591 0.024 . 1 . . . . 158 W HE3 . 17125 1 1693 . 1 1 158 158 TRP HZ2 H 1 7.367 0.008 . 1 . . . . 158 W Hz2 . 17125 1 1694 . 1 1 158 158 TRP C C 13 176.001 0.010 . 1 . . . . 158 W C . 17125 1 1695 . 1 1 158 158 TRP CA C 13 51.856 10.161 . 1 . . . . 158 W CA . 17125 1 1696 . 1 1 158 158 TRP CB C 13 30.987 0.071 . 1 . . . . 158 W CB . 17125 1 1697 . 1 1 158 158 TRP N N 15 127.563 0.061 . 1 . . . . 158 W N . 17125 1 1698 . 1 1 159 159 GLN H H 1 9.607 0.027 . 1 . . . . 159 Q HN . 17125 1 1699 . 1 1 159 159 GLN HA H 1 5.747 0.027 . 1 . . . . 159 Q HA . 17125 1 1700 . 1 1 159 159 GLN HB2 H 1 2.286 0.020 . . . . . . 159 Q HB1 . 17125 1 1701 . 1 1 159 159 GLN HB3 H 1 2.119 0.012 . 2 . . . . 159 Q HB2 . 17125 1 1702 . 1 1 159 159 GLN HE21 H 1 7.688 0.020 . 2 . . . . 159 Q HE21 . 17125 1 1703 . 1 1 159 159 GLN HE22 H 1 6.922 0.055 . 2 . . . . 159 Q HE22 . 17125 1 1704 . 1 1 159 159 GLN HG2 H 1 2.662 0.016 . . . . . . 159 Q HG1 . 17125 1 1705 . 1 1 159 159 GLN HG3 H 1 2.555 0.024 . 2 . . . . 159 Q HG2 . 17125 1 1706 . 1 1 159 159 GLN C C 13 175.860 0.010 . 1 . . . . 159 Q C . 17125 1 1707 . 1 1 159 159 GLN CA C 13 51.643 8.890 . 1 . . . . 159 Q CA . 17125 1 1708 . 1 1 159 159 GLN CB C 13 32.435 0.083 . 1 . . . . 159 Q CB . 17125 1 1709 . 1 1 159 159 GLN CG C 13 33.471 0.072 . 1 . . . . 159 Q CG . 17125 1 1710 . 1 1 159 159 GLN N N 15 120.562 0.052 . 1 . . . . 159 Q N . 17125 1 1711 . 1 1 159 159 GLN NE2 N 15 111.799 0.062 . . . . . . 159 Q NE . 17125 1 1712 . 1 1 160 160 LYS H H 1 8.981 0.045 . 1 . . . . 160 K HN . 17125 1 1713 . 1 1 160 160 LYS HA H 1 3.824 0.010 . 1 . . . . 160 K HA . 17125 1 1714 . 1 1 160 160 LYS HB2 H 1 1.595 0.017 . . . . . . 160 K HB1 . 17125 1 1715 . 1 1 160 160 LYS HB3 H 1 1.680 0.209 . 2 . . . . 160 K HB2 . 17125 1 1716 . 1 1 160 160 LYS HD2 H 1 1.797 0.160 . . . . . . 160 K HD# . 17125 1 1717 . 1 1 160 160 LYS HD3 H 1 1.797 0.160 . . . . . . 160 K HD# . 17125 1 1718 . 1 1 160 160 LYS HE2 H 1 2.906 0.012 . . . . . . 160 K HE# . 17125 1 1719 . 1 1 160 160 LYS HE3 H 1 2.906 0.012 . . . . . . 160 K HE# . 17125 1 1720 . 1 1 160 160 LYS HG2 H 1 0.870 0.004 . . . . . . 160 K HG1 . 17125 1 1721 . 1 1 160 160 LYS HG3 H 1 1.468 0.003 . 2 . . . . 160 K HG2 . 17125 1 1722 . 1 1 160 160 LYS C C 13 176.748 0.010 . 1 . . . . 160 K C . 17125 1 1723 . 1 1 160 160 LYS CA C 13 57.356 0.096 . 1 . . . . 160 K CA . 17125 1 1724 . 1 1 160 160 LYS CB C 13 32.729 0.010 . 1 . . . . 160 K CB . 17125 1 1725 . 1 1 160 160 LYS CG C 13 24.528 0.070 . 1 . . . . 160 K CG . 17125 1 1726 . 1 1 160 160 LYS N N 15 127.931 0.068 . 1 . . . . 160 K N . 17125 1 1727 . 1 1 161 161 LYS H H 1 8.670 0.026 . 1 . . . . 161 K HN . 17125 1 1728 . 1 1 161 161 LYS HA H 1 4.215 0.010 . 1 . . . . 161 K HA . 17125 1 1729 . 1 1 161 161 LYS HB2 H 1 1.917 0.014 . . . . . . 161 K HB1 . 17125 1 1730 . 1 1 161 161 LYS HB3 H 1 1.715 0.018 . 2 . . . . 161 K HB2 . 17125 1 1731 . 1 1 161 161 LYS HE2 H 1 3.050 0.010 . . . . . . 161 K HE# . 17125 1 1732 . 1 1 161 161 LYS HE3 H 1 3.050 0.010 . . . . . . 161 K HE# . 17125 1 1733 . 1 1 161 161 LYS HG2 H 1 1.535 0.007 . . . . . . 161 K HG1 . 17125 1 1734 . 1 1 161 161 LYS HG3 H 1 1.314 0.004 . 2 . . . . 161 K HG2 . 17125 1 1735 . 1 1 161 161 LYS C C 13 175.464 0.010 . 1 . . . . 161 K C . 17125 1 1736 . 1 1 161 161 LYS CA C 13 57.712 0.064 . 1 . . . . 161 K CA . 17125 1 1737 . 1 1 161 161 LYS CB C 13 32.996 0.087 . 1 . . . . 161 K CB . 17125 1 1738 . 1 1 161 161 LYS CE C 13 41.784 0.027 . 1 . . . . 161 K CE . 17125 1 1739 . 1 1 161 161 LYS CG C 13 25.803 0.047 . 1 . . . . 161 K CG . 17125 1 1740 . 1 1 161 161 LYS N N 15 127.368 0.072 . 1 . . . . 161 K N . 17125 1 1741 . 1 1 162 162 ALA H H 1 8.082 0.031 . 1 . . . . 162 A HN . 17125 1 1742 . 1 1 162 162 ALA HA H 1 4.218 0.011 . 1 . . . . 162 A HA . 17125 1 1743 . 1 1 162 162 ALA HB1 H 1 1.417 0.014 . . . . . . 162 A HB# . 17125 1 1744 . 1 1 162 162 ALA HB2 H 1 1.417 0.014 . . . . . . 162 A HB# . 17125 1 1745 . 1 1 162 162 ALA HB3 H 1 1.417 0.014 . . . . . . 162 A HB# . 17125 1 1746 . 1 1 162 162 ALA CA C 13 53.428 0.130 . 1 . . . . 162 A CA . 17125 1 1747 . 1 1 162 162 ALA CB C 13 20.071 0.110 . 1 . . . . 162 A CB . 17125 1 1748 . 1 1 162 162 ALA N N 15 131.402 0.080 . 1 . . . . 162 A N . 17125 1 stop_ save_ ########################################## # Hydrogen exchange protection factors # ########################################## save_H_exch_protection_factor_list_1 _H_exch_protection_factor_list.Sf_category H_exch_protection_factors _H_exch_protection_factor_list.Sf_framecode H_exch_protection_factor_list_1 _H_exch_protection_factor_list.Entry_ID 17125 _H_exch_protection_factor_list.ID 1 _H_exch_protection_factor_list.Sample_condition_list_ID 1 _H_exch_protection_factor_list.Sample_condition_list_label $sample_conditions_1 _H_exch_protection_factor_list.Std_values_source_cit_ID 1 _H_exch_protection_factor_list.Std_values_source_cit_label $entry_citation _H_exch_protection_factor_list.Details . _H_exch_protection_factor_list.Text_data_format . _H_exch_protection_factor_list.Text_data . loop_ _H_exch_protection_fact_experiment.Experiment_ID _H_exch_protection_fact_experiment.Experiment_name _H_exch_protection_fact_experiment.Sample_ID _H_exch_protection_fact_experiment.Sample_label _H_exch_protection_fact_experiment.Sample_state _H_exch_protection_fact_experiment.Entry_ID _H_exch_protection_fact_experiment.H_exch_protection_factor_list_ID 16 '2D 1H-15N HSQC' . . . 17125 1 stop_ loop_ _H_exch_protection_fact_software.Software_ID _H_exch_protection_fact_software.Software_label _H_exch_protection_fact_software.Method_ID _H_exch_protection_fact_software.Method_label _H_exch_protection_fact_software.Entry_ID _H_exch_protection_fact_software.H_exch_protection_factor_list_ID 3 $NMRPipe . . 17125 1 stop_ loop_ _H_exch_protection_factor.ID _H_exch_protection_factor.Assembly_atom_ID _H_exch_protection_factor.Entity_assembly_ID _H_exch_protection_factor.Entity_ID _H_exch_protection_factor.Comp_index_ID _H_exch_protection_factor.Seq_ID _H_exch_protection_factor.Comp_ID _H_exch_protection_factor.Atom_ID _H_exch_protection_factor.Atom_type _H_exch_protection_factor.Atom_isotope_number _H_exch_protection_factor.Calculated_intrinsic_rate _H_exch_protection_factor.Val _H_exch_protection_factor.Val_err _H_exch_protection_factor.Resonance_ID _H_exch_protection_factor.Auth_entity_assembly_ID _H_exch_protection_factor.Auth_seq_ID _H_exch_protection_factor.Auth_comp_ID _H_exch_protection_factor.Auth_atom_ID _H_exch_protection_factor.Entry_ID _H_exch_protection_factor.H_exch_protection_factor_list_ID 1 . 1 1 3 3 PHE H H 1 0.4352 7.4965 0.4979 . . 3 Phe H 17125 1 2 . 1 1 4 4 LEU H H 1 0.2284 4.7608 0.8381 . . 4 Leu H 17125 1 3 . 1 1 5 5 TRP H H 1 0.1814 6.6894 0.8377 . . 5 Trp H 17125 1 4 . 1 1 38 38 ILE H H 1 0.1856 6.0368 0.4335 . . 38 Ile H 17125 1 5 . 1 1 39 39 MET H H 1 0.4352 13.1349 0.8851 . . 39 Met H 17125 1 6 . 1 1 41 41 VAL H H 1 0.1093 6.6634 0.7994 . . 41 Val H 17125 1 7 . 1 1 42 42 GLY H H 1 1.0201 51.0808 2.3246 . . 42 Gly H 17125 1 8 . 1 1 46 46 TYR H H 1 0.6436 93.2371 6.1516 . . 46 Tyr H 17125 1 9 . 1 1 47 47 GLU H H 1 0.2622 141.0437 8.2126 . . 47 Glu H 17125 1 10 . 1 1 48 48 SER H H 1 1.2550 225.5152 14.4231 . . 48 Ser H 17125 1 11 . 1 1 49 49 PHE H H 1 0.8683 133.8175 10.1905 . . 49 Phe H 17125 1 12 . 1 1 57 57 ARG H H 1 0.6436 703.4718 136.6975 . . 57 Arg H 17125 1 13 . 1 1 60 60 VAL H H 1 0.3152 80.2584 3.4968 . . 60 Val H 17125 1 14 . 1 1 61 61 VAL H H 1 0.1093 52.7781 1.5806 . . 61 Val H 17125 1 15 . 1 1 62 62 LEU H H 1 0.1441 82.3427 3.9405 . . 62 Leu H 17125 1 16 . 1 1 63 63 THR H H 1 0.3969 38.4556 2.3839 . . 63 Thr H 17125 1 17 . 1 1 73 73 ALA H H 1 1.1185 1362.4609 248.9799 . . 73 Ala H 17125 1 18 . 1 1 74 74 VAL H H 1 0.1509 14.4275 0.3238 . . 74 Val H 17125 1 19 . 1 1 75 75 VAL H H 1 0.1093 1221.7780 166.4650 . . 75 Val H 17125 1 20 . 1 1 76 76 VAL H H 1 0.1093 8.0694 0.2838 . . 76 Val H 17125 1 21 . 1 1 82 82 VAL H H 1 0.1509 1.2258 0.1425 . . 82 Val H 17125 1 22 . 1 1 83 83 PHE H H 1 0.3152 9.5906 0.4051 . . 83 Phe H 17125 1 23 . 1 1 84 84 ALA H H 1 0.8683 45.2744 0.5579 . . 84 Ala H 17125 1 24 . 1 1 85 85 TYR H H 1 0.4061 4.3705 0.2013 . . 85 Tyr H 17125 1 25 . 1 1 86 86 ALA H H 1 0.8485 5.0994 0.1891 . . 86 Ala H 17125 1 26 . 1 1 87 87 LYS H H 1 0.6897 14.0050 0.1943 . . 87 Lys H 17125 1 27 . 1 1 88 88 GLN H H 1 1.1446 653.6870 59.6348 . . 88 Gln H 17125 1 28 . 1 1 89 89 HIS H H 1 7.5622 97.7736 3.0579 . . 89 His H 17125 1 29 . 1 1 92 92 GLN H H 1 0.5737 260.1248 17.7934 . . 92 Gln H 17125 1 30 . 1 1 95 95 VAL H H 1 0.0930 0.5711 0.5653 . . 95 Val H 17125 1 31 . 1 1 96 96 ILE H H 1 0.1020 2.1971 0.4523 . . 96 Ile H 17125 1 32 . 1 1 97 97 ALA H H 1 0.4453 2.3639 0.6999 . . 97 Ala H 17125 1 33 . 1 1 103 103 PHE H H 1 0.2562 5.8241 0.2972 . . 103 Phe H 17125 1 34 . 1 1 106 106 PHE H H 1 0.4352 47.8632 6.1366 . . 106 Phe H 17125 1 35 . 1 1 107 107 LYS H H 1 0.7919 560.8253 55.8233 . . 107 Lys H 17125 1 36 . 1 1 112 112 THR H H 1 0.4253 11.3895 0.6293 . . 112 Thr H 17125 1 37 . 1 1 113 113 LEU H H 1 0.3152 1.2739 0.3425 . . 113 Leu H 17125 1 38 . 1 1 114 114 LEU H H 1 0.1226 4.6166 0.6322 . . 114 Leu H 17125 1 39 . 1 1 115 115 VAL H H 1 0.0930 0.0000 0.0000 . . 115 Val H 17125 1 40 . 1 1 116 116 THR H H 1 0.4663 65.1162 2.9440 . . 116 Thr H 17125 1 41 . 1 1 117 117 ARG H H 1 1.4409 92.7373 6.1560 . . 117 Arg H 17125 1 42 . 1 1 136 136 PHE H H 1 0.2875 3.4594 0.1697 . . 136 Phe H 17125 1 43 . 1 1 137 137 THR H H 1 0.7390 2.8422 0.2814 . . 137 Thr H 17125 1 44 . 1 1 139 139 VAL H H 1 0.1989 19.2279 0.6256 . . 139 Val H 17125 1 45 . 1 1 140 140 SER H H 1 1.2842 10.4206 0.3750 . . 140 Ser H 17125 1 46 . 1 1 144 144 VAL H H 1 0.2391 212.9890 10.1372 . . 144 Val H 17125 1 47 . 1 1 151 151 LEU H H 1 0.1989 235.8433 23.1732 . . 151 Leu H 17125 1 48 . 1 1 154 154 THR H H 1 4.3516 592.1472 98.4045 . . 154 Thr H 17125 1 49 . 1 1 155 155 TYR H H 1 0.6436 23.3041 0.5431 . . 155 Tyr H 17125 1 50 . 1 1 156 156 GLU H H 1 0.2622 4.0029 0.7455 . . 156 Glu H 17125 1 51 . 1 1 157 157 VAL H H 1 0.1068 2.5489 0.3606 . . 157 Val H 17125 1 52 . 1 1 158 158 TRP H H 1 0.2131 2.0055 0.3341 . . 158 Trp H 17125 1 53 . 1 1 159 159 GLN H H 1 0.6740 4.7930 0.2613 . . 159 Gln H 17125 1 54 . 1 1 160 160 LYS H H 1 1.0931 73.1075 2.5781 . . 160 Lys H 17125 1 stop_ save_