data_5396 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5396 _Entry.Title ; NMR-based solution structure of the complex of Lactobacillus casei dihydrofolate reductase with trimethoprim and NADPH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-06-14 _Entry.Accession_date 2002-06-14 _Entry.Last_release_date 2002-11-04 _Entry.Original_release_date 2002-11-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Vladimir Polshakov . I. . 5396 2 Eugeni Smirnov . G . 5396 3 Berry Birdsall . . . 5396 4 Geoff Kelly . . . 5396 5 James Feeney . . . 5396 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5396 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1122 5396 '15N chemical shifts' 172 5396 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-11-04 2002-06-14 original author . 5396 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5396 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letters to the Editor: NMR-based solution structure of the complex of Lactobacillus casei dihydrofolate reductase with trimethoprim and NADPH ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 1 _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 67 _Citation.Page_last 70 _Citation.Year 2002 _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 Vladimir Polshakov . I. . 5396 1 2 Eugeni Smirnov . G . 5396 1 3 Berry Birdsall . . . 5396 1 4 Geoff Kelly . . . 5396 1 5 James Feeney . . . 5396 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DHFR 5396 1 'dihydrofolate reductase' 5396 1 trimethoprim 5396 1 'protein-ligand interactions' 5396 1 'cooperative binding' 5396 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DHFR-trimethoprim-NADPH _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DHFR-trimethoprim-NADPH _Assembly.Entry_ID 5396 _Assembly.ID 1 _Assembly.Name 'ternary complex DHFR-trimethoprim-NADPH' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 1.5.1.3 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5396 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'dihydrofolate reductase' 1 $DHFR . . . native . . . . . 5396 1 2 trimethoprim 3 $TOP . . . native . . . . . 5396 1 3 NADPH 2 $NAP . . . native . . . . . 5396 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1LUD . . . . . . 5396 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ternary complex DHFR-trimethoprim-NADPH' system 5396 1 DHFR abbreviation 5396 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 5396 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Dihydrofolate reductase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 162 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18300 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17125 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 2 no BMRB 17310 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 3 no BMRB 17311 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 4 no BMRB 3524 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 5 no BMRB 3525 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 6 no BMRB 4262 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 7 no BMRB 7196 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 8 no BMRB 7197 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 9 no BMRB 7198 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 10 no BMRB 7199 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 11 no BMRB 7200 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 12 no PDB 1AO8 . "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 13 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 1.44e-114 . . . . 5396 1 14 no PDB 1DIS . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 15 no PDB 1DIU . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 16 no PDB 1LUD . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 17 no PDB 2HM9 . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 18 no PDB 2HQP . "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 19 no PDB 2L28 . "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 20 no PDB 2LF1 . "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 5396 1 21 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 1.55e-112 . . . . 5396 1 22 no DBJ BAI41869 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 5396 1 23 no EMBL CAR87293 . "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 5396 1 24 no EMBL CAR90253 . "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 5396 1 25 no GB AAA25237 . "dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 5396 1 26 no GB AER64174 . "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 5396 1 27 no GB AGP71178 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" . . . . . 100.00 163 98.77 99.38 2.53e-113 . . . . 5396 1 28 no GB AGP74091 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 5396 1 29 no GB EDY98474 . "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" . . . . . 100.00 163 98.77 99.38 2.53e-113 . . . . 5396 1 30 no PRF 0309272A . reductase,dihydrofolate . . . . . 100.00 162 98.77 99.38 7.87e-113 . . . . 5396 1 31 no PRF 1107232A . reductase,dihydrofolate . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 5396 1 32 no REF WP_005686414 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.77 99.38 2.53e-113 . . . . 5396 1 33 no REF WP_005689288 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 5396 1 34 no REF WP_014569635 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 5396 1 35 no REF WP_033573062 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 6.98e-113 . . . . 5396 1 36 no REF YP_003171144 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 5396 1 37 no SP P00381 . "RecName: Full=Dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 5396 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Dihydrofolate reductase' common 5396 1 DHFR abbreviation 5396 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 1 THR . 5396 1 2 2 ALA . 5396 1 3 3 PHE . 5396 1 4 4 LEU . 5396 1 5 5 TRP . 5396 1 6 6 ALA . 5396 1 7 7 GLN . 5396 1 8 8 ASP . 5396 1 9 9 ARG . 5396 1 10 10 ASP . 5396 1 11 11 GLY . 5396 1 12 12 LEU . 5396 1 13 13 ILE . 5396 1 14 14 GLY . 5396 1 15 15 LYS . 5396 1 16 16 ASP . 5396 1 17 17 GLY . 5396 1 18 18 HIS . 5396 1 19 19 LEU . 5396 1 20 20 PRO . 5396 1 21 21 TRP . 5396 1 22 22 HIS . 5396 1 23 23 LEU . 5396 1 24 24 PRO . 5396 1 25 25 ASP . 5396 1 26 26 ASP . 5396 1 27 27 LEU . 5396 1 28 28 HIS . 5396 1 29 29 TYR . 5396 1 30 30 PHE . 5396 1 31 31 ARG . 5396 1 32 32 ALA . 5396 1 33 33 GLN . 5396 1 34 34 THR . 5396 1 35 35 VAL . 5396 1 36 36 GLY . 5396 1 37 37 LYS . 5396 1 38 38 ILE . 5396 1 39 39 MET . 5396 1 40 40 VAL . 5396 1 41 41 VAL . 5396 1 42 42 GLY . 5396 1 43 43 ARG . 5396 1 44 44 ARG . 5396 1 45 45 THR . 5396 1 46 46 TYR . 5396 1 47 47 GLU . 5396 1 48 48 SER . 5396 1 49 49 PHE . 5396 1 50 50 PRO . 5396 1 51 51 LYS . 5396 1 52 52 ARG . 5396 1 53 53 PRO . 5396 1 54 54 LEU . 5396 1 55 55 PRO . 5396 1 56 56 GLU . 5396 1 57 57 ARG . 5396 1 58 58 THR . 5396 1 59 59 ASN . 5396 1 60 60 VAL . 5396 1 61 61 VAL . 5396 1 62 62 LEU . 5396 1 63 63 THR . 5396 1 64 64 HIS . 5396 1 65 65 GLN . 5396 1 66 66 GLU . 5396 1 67 67 ASP . 5396 1 68 68 TYR . 5396 1 69 69 GLN . 5396 1 70 70 ALA . 5396 1 71 71 GLN . 5396 1 72 72 GLY . 5396 1 73 73 ALA . 5396 1 74 74 VAL . 5396 1 75 75 VAL . 5396 1 76 76 VAL . 5396 1 77 77 HIS . 5396 1 78 78 ASP . 5396 1 79 79 VAL . 5396 1 80 80 ALA . 5396 1 81 81 ALA . 5396 1 82 82 VAL . 5396 1 83 83 PHE . 5396 1 84 84 ALA . 5396 1 85 85 TYR . 5396 1 86 86 ALA . 5396 1 87 87 LYS . 5396 1 88 88 GLN . 5396 1 89 89 HIS . 5396 1 90 90 PRO . 5396 1 91 91 ASP . 5396 1 92 92 GLN . 5396 1 93 93 GLU . 5396 1 94 94 LEU . 5396 1 95 95 VAL . 5396 1 96 96 ILE . 5396 1 97 97 ALA . 5396 1 98 98 GLY . 5396 1 99 99 GLY . 5396 1 100 100 ALA . 5396 1 101 101 GLN . 5396 1 102 102 ILE . 5396 1 103 103 PHE . 5396 1 104 104 THR . 5396 1 105 105 ALA . 5396 1 106 106 PHE . 5396 1 107 107 LYS . 5396 1 108 108 ASP . 5396 1 109 109 ASP . 5396 1 110 110 VAL . 5396 1 111 111 ASP . 5396 1 112 112 THR . 5396 1 113 113 LEU . 5396 1 114 114 LEU . 5396 1 115 115 VAL . 5396 1 116 116 THR . 5396 1 117 117 ARG . 5396 1 118 118 LEU . 5396 1 119 119 ALA . 5396 1 120 120 GLY . 5396 1 121 121 SER . 5396 1 122 122 PHE . 5396 1 123 123 GLU . 5396 1 124 124 GLY . 5396 1 125 125 ASP . 5396 1 126 126 THR . 5396 1 127 127 LYS . 5396 1 128 128 MET . 5396 1 129 129 ILE . 5396 1 130 130 PRO . 5396 1 131 131 LEU . 5396 1 132 132 ASN . 5396 1 133 133 TRP . 5396 1 134 134 ASP . 5396 1 135 135 ASP . 5396 1 136 136 PHE . 5396 1 137 137 THR . 5396 1 138 138 LYS . 5396 1 139 139 VAL . 5396 1 140 140 SER . 5396 1 141 141 SER . 5396 1 142 142 ARG . 5396 1 143 143 THR . 5396 1 144 144 VAL . 5396 1 145 145 GLU . 5396 1 146 146 ASP . 5396 1 147 147 THR . 5396 1 148 148 ASN . 5396 1 149 149 PRO . 5396 1 150 150 ALA . 5396 1 151 151 LEU . 5396 1 152 152 THR . 5396 1 153 153 HIS . 5396 1 154 154 THR . 5396 1 155 155 TYR . 5396 1 156 156 GLU . 5396 1 157 157 VAL . 5396 1 158 158 TRP . 5396 1 159 159 GLN . 5396 1 160 160 LYS . 5396 1 161 161 LYS . 5396 1 162 162 ALA . 5396 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 5396 1 . ALA 2 2 5396 1 . PHE 3 3 5396 1 . LEU 4 4 5396 1 . TRP 5 5 5396 1 . ALA 6 6 5396 1 . GLN 7 7 5396 1 . ASP 8 8 5396 1 . ARG 9 9 5396 1 . ASP 10 10 5396 1 . GLY 11 11 5396 1 . LEU 12 12 5396 1 . ILE 13 13 5396 1 . GLY 14 14 5396 1 . LYS 15 15 5396 1 . ASP 16 16 5396 1 . GLY 17 17 5396 1 . HIS 18 18 5396 1 . LEU 19 19 5396 1 . PRO 20 20 5396 1 . TRP 21 21 5396 1 . HIS 22 22 5396 1 . LEU 23 23 5396 1 . PRO 24 24 5396 1 . ASP 25 25 5396 1 . ASP 26 26 5396 1 . LEU 27 27 5396 1 . HIS 28 28 5396 1 . TYR 29 29 5396 1 . PHE 30 30 5396 1 . ARG 31 31 5396 1 . ALA 32 32 5396 1 . GLN 33 33 5396 1 . THR 34 34 5396 1 . VAL 35 35 5396 1 . GLY 36 36 5396 1 . LYS 37 37 5396 1 . ILE 38 38 5396 1 . MET 39 39 5396 1 . VAL 40 40 5396 1 . VAL 41 41 5396 1 . GLY 42 42 5396 1 . ARG 43 43 5396 1 . ARG 44 44 5396 1 . THR 45 45 5396 1 . TYR 46 46 5396 1 . GLU 47 47 5396 1 . SER 48 48 5396 1 . PHE 49 49 5396 1 . PRO 50 50 5396 1 . LYS 51 51 5396 1 . ARG 52 52 5396 1 . PRO 53 53 5396 1 . LEU 54 54 5396 1 . PRO 55 55 5396 1 . GLU 56 56 5396 1 . ARG 57 57 5396 1 . THR 58 58 5396 1 . ASN 59 59 5396 1 . VAL 60 60 5396 1 . VAL 61 61 5396 1 . LEU 62 62 5396 1 . THR 63 63 5396 1 . HIS 64 64 5396 1 . GLN 65 65 5396 1 . GLU 66 66 5396 1 . ASP 67 67 5396 1 . TYR 68 68 5396 1 . GLN 69 69 5396 1 . ALA 70 70 5396 1 . GLN 71 71 5396 1 . GLY 72 72 5396 1 . ALA 73 73 5396 1 . VAL 74 74 5396 1 . VAL 75 75 5396 1 . VAL 76 76 5396 1 . HIS 77 77 5396 1 . ASP 78 78 5396 1 . VAL 79 79 5396 1 . ALA 80 80 5396 1 . ALA 81 81 5396 1 . VAL 82 82 5396 1 . PHE 83 83 5396 1 . ALA 84 84 5396 1 . TYR 85 85 5396 1 . ALA 86 86 5396 1 . LYS 87 87 5396 1 . GLN 88 88 5396 1 . HIS 89 89 5396 1 . PRO 90 90 5396 1 . ASP 91 91 5396 1 . GLN 92 92 5396 1 . GLU 93 93 5396 1 . LEU 94 94 5396 1 . VAL 95 95 5396 1 . ILE 96 96 5396 1 . ALA 97 97 5396 1 . GLY 98 98 5396 1 . GLY 99 99 5396 1 . ALA 100 100 5396 1 . GLN 101 101 5396 1 . ILE 102 102 5396 1 . PHE 103 103 5396 1 . THR 104 104 5396 1 . ALA 105 105 5396 1 . PHE 106 106 5396 1 . LYS 107 107 5396 1 . ASP 108 108 5396 1 . ASP 109 109 5396 1 . VAL 110 110 5396 1 . ASP 111 111 5396 1 . THR 112 112 5396 1 . LEU 113 113 5396 1 . LEU 114 114 5396 1 . VAL 115 115 5396 1 . THR 116 116 5396 1 . ARG 117 117 5396 1 . LEU 118 118 5396 1 . ALA 119 119 5396 1 . GLY 120 120 5396 1 . SER 121 121 5396 1 . PHE 122 122 5396 1 . GLU 123 123 5396 1 . GLY 124 124 5396 1 . ASP 125 125 5396 1 . THR 126 126 5396 1 . LYS 127 127 5396 1 . MET 128 128 5396 1 . ILE 129 129 5396 1 . PRO 130 130 5396 1 . LEU 131 131 5396 1 . ASN 132 132 5396 1 . TRP 133 133 5396 1 . ASP 134 134 5396 1 . ASP 135 135 5396 1 . PHE 136 136 5396 1 . THR 137 137 5396 1 . LYS 138 138 5396 1 . VAL 139 139 5396 1 . SER 140 140 5396 1 . SER 141 141 5396 1 . ARG 142 142 5396 1 . THR 143 143 5396 1 . VAL 144 144 5396 1 . GLU 145 145 5396 1 . ASP 146 146 5396 1 . THR 147 147 5396 1 . ASN 148 148 5396 1 . PRO 149 149 5396 1 . ALA 150 150 5396 1 . LEU 151 151 5396 1 . THR 152 152 5396 1 . HIS 153 153 5396 1 . THR 154 154 5396 1 . TYR 155 155 5396 1 . GLU 156 156 5396 1 . VAL 157 157 5396 1 . TRP 158 158 5396 1 . GLN 159 159 5396 1 . LYS 160 160 5396 1 . LYS 161 161 5396 1 . ALA 162 162 5396 1 stop_ save_ save_NAP _Entity.Sf_category entity _Entity.Sf_framecode NAP _Entity.Entry_ID 5396 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NAP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NAP _Entity.Nonpolymer_comp_label $chem_comp_NAP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . NAP . 5396 2 stop_ save_ save_TOP _Entity.Sf_category entity _Entity.Sf_framecode TOP _Entity.Entry_ID 5396 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name TOP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID TOP _Entity.Nonpolymer_comp_label $chem_comp_TOP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TOP . 5396 3 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 5396 _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' 'L. casei' . . Bacteria . Lactobacillus casei . . . . . . . . . . . . . . . . . . . . . 5396 1 2 3 $TOP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5396 1 3 2 $NAP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5396 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 5396 _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' 'E. coli' . . Escherichia coli NF1 . . . . . . . . . . . . plasmid . . PMT702 . . . . . . 5396 1 2 3 $TOP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5396 1 3 2 $NAP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5396 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAP _Chem_comp.Entry_ID 5396 _Chem_comp.ID NAP _Chem_comp.Provenance . _Chem_comp.Name 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms '2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H28 N7 O17 P3' _Chem_comp.Formula_weight 743.405 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1D4O _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 22 14:14:26 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O SMILES_CANONICAL CACTVS 3.341 5396 NAP NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 5396 NAP c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5396 NAP c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 5396 NAP InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI InChI 1.03 5396 NAP XJLXINKUBYWONI-NNYOXOHSSA-N InChIKey InChI 1.03 5396 NAP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5396 NAP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PA . PA . . P . . R 0 . . . . no no . . . . 17.174 . 26.134 . 12.040 . -0.035 -0.972 0.719 1 . 5396 NAP O1A . O1A . . O . . N 0 . . . . no no . . . . 16.048 . 25.314 . 12.500 . 0.490 -0.256 1.903 2 . 5396 NAP O2A . O2A . . O . . N 0 . . . . no no . . . . 18.478 . 26.114 . 12.670 . -0.725 -2.349 1.187 3 . 5396 NAP O5B . O5B . . O . . N 0 . . . . no no . . . . 17.317 . 25.889 . 10.437 . -1.126 -0.051 -0.026 4 . 5396 NAP C5B . C5B . . C . . N 0 . . . . no no . . . . 17.813 . 26.990 . 9.495 . -2.109 0.297 0.952 5 . 5396 NAP C4B . C4B . . C . . R 0 . . . . no no . . . . 17.962 . 26.155 . 8.345 . -3.181 1.177 0.307 6 . 5396 NAP O4B . O4B . . O . . N 0 . . . . no no . . . . 17.859 . 27.351 . 7.294 . -3.920 0.416 -0.663 7 . 5396 NAP C3B . C3B . . C . . R 0 . . . . no no . . . . 18.840 . 25.789 . 7.535 . -4.181 1.655 1.377 8 . 5396 NAP O3B . O3B . . O . . N 0 . . . . no no . . . . 18.208 . 24.597 . 7.839 . -4.196 3.082 1.456 9 . 5396 NAP C2B . C2B . . C . . R 0 . . . . no no . . . . 19.276 . 25.751 . 6.147 . -5.550 1.124 0.876 10 . 5396 NAP O2B . O2B . . O . . N 0 . . . . no no . . . . 18.883 . 24.739 . 5.481 . -6.576 2.099 1.071 11 . 5396 NAP C1B . C1B . . C . . R 0 . . . . no no . . . . 18.394 . 26.894 . 5.988 . -5.279 0.901 -0.633 12 . 5396 NAP N9A . N9A . . N . . N 0 . . . . yes no . . . . 19.237 . 28.090 . 5.590 . -6.196 -0.101 -1.183 13 . 5396 NAP C8A . C8A . . C . . N 0 . . . . yes no . . . . 20.466 . 28.637 . 6.011 . -5.978 -1.445 -1.249 14 . 5396 NAP N7A . N7A . . N . . N 0 . . . . yes no . . . . 20.935 . 29.548 . 5.192 . -7.000 -2.036 -1.795 15 . 5396 NAP C5A . C5A . . C . . N 0 . . . . yes no . . . . 20.003 . 29.624 . 4.173 . -7.938 -1.111 -2.114 16 . 5396 NAP C6A . C6A . . C . . N 0 . . . . yes no . . . . 19.935 . 30.402 . 2.975 . -9.210 -1.158 -2.708 17 . 5396 NAP N6A . N6A . . N . . N 0 . . . . no no . . . . 20.889 . 31.262 . 2.635 . -9.759 -2.363 -3.112 18 . 5396 NAP N1A . N1A . . N . . N 0 . . . . yes no . . . . 18.841 . 30.230 . 2.153 . -9.874 -0.019 -2.874 19 . 5396 NAP C2A . C2A . . C . . N 0 . . . . yes no . . . . 17.867 . 29.350 . 2.480 . -9.358 1.135 -2.492 20 . 5396 NAP N3A . N3A . . N . . N 0 . . . . yes no . . . . 17.859 . 28.574 . 3.579 . -8.171 1.227 -1.931 21 . 5396 NAP C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.962 . 28.758 . 4.395 . -7.435 0.141 -1.720 22 . 5396 NAP O3 . O3 . . O . . N 0 . . . . no no . . . . 16.458 . 27.566 . 12.208 . 1.175 -1.294 -0.293 23 . 5396 NAP PN . PN . . P . . N 0 . . . . no no . . . . 15.216 . 28.068 . 13.153 . 2.390 -1.858 0.599 24 . 5396 NAP O1N . O1N . . O . . N 0 . . . . no no . . . . 13.983 . 27.417 . 12.642 . 2.142 -3.348 0.925 25 . 5396 NAP O2N . O2N . . O . . N -1 . . . . no no . . . . 15.308 . 29.554 . 13.093 . 2.481 -1.051 1.914 26 . 5396 NAP O5D . O5D . . O . . N 0 . . . . no no . . . . 15.487 . 27.658 . 14.685 . 3.770 -1.710 -0.218 27 . 5396 NAP C5D . C5D . . C . . N 0 . . . . no no . . . . 16.599 . 28.169 . 15.475 . 4.818 -2.114 0.665 28 . 5396 NAP C4D . C4D . . C . . R 0 . . . . no no . . . . 17.395 . 26.968 . 16.025 . 6.164 -1.997 -0.053 29 . 5396 NAP O4D . O4D . . O . . N 0 . . . . no no . . . . 18.653 . 27.366 . 16.614 . 6.466 -0.613 -0.332 30 . 5396 NAP C3D . C3D . . C . . S 0 . . . . no no . . . . 16.694 . 26.193 . 17.167 . 7.310 -2.474 0.866 31 . 5396 NAP O3D . O3D . . O . . N 0 . . . . no no . . . . 17.085 . 24.806 . 17.287 . 7.670 -3.822 0.559 32 . 5396 NAP C2D . C2D . . C . . R 0 . . . . no no . . . . 17.093 . 26.936 . 18.393 . 8.478 -1.513 0.540 33 . 5396 NAP O2D . O2D . . O . . N 0 . . . . no no . . . . 16.979 . 26.205 . 19.588 . 9.595 -2.239 0.025 34 . 5396 NAP C1D . C1D . . C . . R 0 . . . . no no . . . . 18.569 . 27.243 . 18.038 . 7.895 -0.568 -0.534 35 . 5396 NAP N1N . N1N . . N . . N 1 . . . . yes no . . . . 19.125 . 28.361 . 18.811 . 8.395 0.795 -0.341 36 . 5396 NAP C2N . C2N . . C . . N 0 . . . . yes no . . . . 18.555 . 29.641 . 18.667 . 9.364 1.237 -1.116 37 . 5396 NAP C3N . C3N . . C . . N 0 . . . . yes no . . . . 19.141 . 30.683 . 19.465 . 9.869 2.527 -0.955 38 . 5396 NAP C7N . C7N . . C . . N 0 . . . . no no . . . . 18.652 . 32.050 . 19.414 . 10.961 3.021 -1.820 39 . 5396 NAP O7N . O7N . . O . . N 0 . . . . no no . . . . 19.161 . 32.943 . 20.102 . 11.430 2.299 -2.678 40 . 5396 NAP N7N . N7N . . N . . N 0 . . . . no no . . . . 17.622 . 32.390 . 18.616 . 11.437 4.272 -1.658 41 . 5396 NAP C4N . C4N . . C . . N 0 . . . . yes no . . . . 20.222 . 30.376 . 20.317 . 9.320 3.349 0.037 42 . 5396 NAP C5N . C5N . . C . . N 0 . . . . yes no . . . . 20.746 . 29.139 . 20.435 . 8.300 2.840 0.821 43 . 5396 NAP C6N . C6N . . C . . N 0 . . . . yes no . . . . 20.202 . 28.129 . 19.681 . 7.859 1.547 0.601 44 . 5396 NAP P2B . P2B . . P . . N 0 . . . . no no . . . . 19.664 . 24.555 . 4.097 . -7.765 1.370 1.875 45 . 5396 NAP O1X . O1X . . O . . N 0 . . . . no no . . . . 21.117 . 24.360 . 4.404 . -7.226 0.774 3.119 46 . 5396 NAP O2X . O2X . . O . . N 0 . . . . no no . . . . 18.964 . 23.410 . 3.543 . -8.903 2.447 2.246 47 . 5396 NAP O3X . O3X . . O . . N 0 . . . . no no . . . . 19.391 . 25.798 . 3.381 . -8.402 0.211 0.957 48 . 5396 NAP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 19.207 . 26.645 . 12.372 . -1.053 -2.783 0.387 49 . 5396 NAP H51A . H51A . . H . . N 0 . . . . no no . . . . 17.176 . 27.899 . 9.389 . -2.570 -0.610 1.343 50 . 5396 NAP H52A . H52A . . H . . N 0 . . . . no no . . . . 18.702 . 27.579 . 9.819 . -1.633 0.843 1.767 51 . 5396 NAP H4B . H4B . . H . . N 0 . . . . no no . . . . 17.494 . 25.243 . 8.784 . -2.714 2.037 -0.175 52 . 5396 NAP H3B . H3B . . H . . N 0 . . . . no no . . . . 19.753 . 26.421 . 7.625 . -3.936 1.223 2.347 53 . 5396 NAP HO3A . HO3A . . H . . N 0 . . . . no no . . . . 18.875 . 24.318 . 7.223 . -3.323 3.353 1.772 54 . 5396 NAP H2B . H2B . . H . . N 0 . . . . no no . . . . 20.353 . 25.734 . 5.862 . -5.809 0.186 1.368 55 . 5396 NAP H1B . H1B . . H . . N 0 . . . . no no . . . . 17.599 . 26.587 . 5.268 . -5.364 1.839 -1.182 56 . 5396 NAP H8A . H8A . . H . . N 0 . . . . no no . . . . 21.025 . 28.369 . 6.923 . -5.087 -1.946 -0.899 57 . 5396 NAP H61A . H61A . . H . . N 0 . . . . no no . . . . 20.840 . 31.816 . 1.780 . -9.265 -3.187 -2.985 58 . 5396 NAP H62A . H62A . . H . . N 0 . . . . no no . . . . 21.774 . 30.755 . 2.625 . -10.638 -2.382 -3.521 59 . 5396 NAP H2A . H2A . . H . . N 0 . . . . no no . . . . 17.008 . 29.257 . 1.793 . -9.932 2.037 -2.646 60 . 5396 NAP H51N . H51N . . H . . N 0 . . . . no no . . . . 17.238 . 28.882 . 14.904 . 4.658 -3.148 0.970 61 . 5396 NAP H52N . H52N . . H . . N 0 . . . . no no . . . . 16.269 . 28.869 . 16.277 . 4.819 -1.472 1.546 62 . 5396 NAP H4D . H4D . . H . . N 0 . . . . no no . . . . 17.508 . 26.330 . 15.117 . 6.152 -2.577 -0.976 63 . 5396 NAP H3D . H3D . . H . . N 0 . . . . no no . . . . 15.595 . 26.147 . 16.979 . 7.022 -2.385 1.913 64 . 5396 NAP HO3N . HO3N . . H . . N 0 . . . . no no . . . . 16.654 . 24.330 . 17.987 . 8.387 -4.064 1.162 65 . 5396 NAP H2D . H2D . . H . . N 0 . . . . no no . . . . 16.445 . 27.817 . 18.610 . 8.766 -0.948 1.427 66 . 5396 NAP HO2N . HO2N . . H . . N 0 . . . . no no . . . . 17.233 . 26.679 . 20.370 . 9.874 -2.852 0.719 67 . 5396 NAP H1D . H1D . . H . . N 0 . . . . no no . . . . 19.235 . 26.404 . 18.346 . 8.149 -0.927 -1.532 68 . 5396 NAP H2N . H2N . . H . . N 0 . . . . no no . . . . 17.710 . 29.814 . 17.978 . 9.778 0.591 -1.876 69 . 5396 NAP H71N . H71N . . H . . N 0 . . . . no no . . . . 17.202 . 31.653 . 18.048 . 12.153 4.595 -2.226 70 . 5396 NAP H72N . H72N . . H . . N 0 . . . . no no . . . . 17.278 . 33.349 . 18.580 . 11.060 4.849 -0.976 71 . 5396 NAP H4N . H4N . . H . . N 0 . . . . no no . . . . 20.691 . 31.159 . 20.935 . 9.684 4.355 0.187 72 . 5396 NAP H5N . H5N . . H . . N 0 . . . . no no . . . . 21.589 . 28.959 . 21.123 . 7.853 3.445 1.596 73 . 5396 NAP H6N . H6N . . H . . N 0 . . . . no no . . . . 20.635 . 27.119 . 19.775 . 7.063 1.146 1.211 74 . 5396 NAP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 19.427 . 23.300 . 2.721 . -9.594 1.970 2.725 75 . 5396 NAP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 19.854 . 25.688 . 2.559 . -8.740 0.640 0.160 76 . 5396 NAP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PA O1A no N 1 . 5396 NAP 2 . SING PA O2A no N 2 . 5396 NAP 3 . SING PA O5B no N 3 . 5396 NAP 4 . SING PA O3 no N 4 . 5396 NAP 5 . SING O2A HOA2 no N 5 . 5396 NAP 6 . SING O5B C5B no N 6 . 5396 NAP 7 . SING C5B C4B no N 7 . 5396 NAP 8 . SING C5B H51A no N 8 . 5396 NAP 9 . SING C5B H52A no N 9 . 5396 NAP 10 . SING C4B O4B no N 10 . 5396 NAP 11 . SING C4B C3B no N 11 . 5396 NAP 12 . SING C4B H4B no N 12 . 5396 NAP 13 . SING O4B C1B no N 13 . 5396 NAP 14 . SING C3B O3B no N 14 . 5396 NAP 15 . SING C3B C2B no N 15 . 5396 NAP 16 . SING C3B H3B no N 16 . 5396 NAP 17 . SING O3B HO3A no N 17 . 5396 NAP 18 . SING C2B O2B no N 18 . 5396 NAP 19 . SING C2B C1B no N 19 . 5396 NAP 20 . SING C2B H2B no N 20 . 5396 NAP 21 . SING O2B P2B no N 21 . 5396 NAP 22 . SING C1B N9A no N 22 . 5396 NAP 23 . SING C1B H1B no N 23 . 5396 NAP 24 . SING N9A C8A yes N 24 . 5396 NAP 25 . SING N9A C4A yes N 25 . 5396 NAP 26 . DOUB C8A N7A yes N 26 . 5396 NAP 27 . SING C8A H8A no N 27 . 5396 NAP 28 . SING N7A C5A yes N 28 . 5396 NAP 29 . SING C5A C6A yes N 29 . 5396 NAP 30 . DOUB C5A C4A yes N 30 . 5396 NAP 31 . SING C6A N6A no N 31 . 5396 NAP 32 . DOUB C6A N1A yes N 32 . 5396 NAP 33 . SING N6A H61A no N 33 . 5396 NAP 34 . SING N6A H62A no N 34 . 5396 NAP 35 . SING N1A C2A yes N 35 . 5396 NAP 36 . DOUB C2A N3A yes N 36 . 5396 NAP 37 . SING C2A H2A no N 37 . 5396 NAP 38 . SING N3A C4A yes N 38 . 5396 NAP 39 . SING O3 PN no N 39 . 5396 NAP 40 . DOUB PN O1N no N 40 . 5396 NAP 41 . SING PN O2N no N 41 . 5396 NAP 42 . SING PN O5D no N 42 . 5396 NAP 43 . SING O5D C5D no N 43 . 5396 NAP 44 . SING C5D C4D no N 44 . 5396 NAP 45 . SING C5D H51N no N 45 . 5396 NAP 46 . SING C5D H52N no N 46 . 5396 NAP 47 . SING C4D O4D no N 47 . 5396 NAP 48 . SING C4D C3D no N 48 . 5396 NAP 49 . SING C4D H4D no N 49 . 5396 NAP 50 . SING O4D C1D no N 50 . 5396 NAP 51 . SING C3D O3D no N 51 . 5396 NAP 52 . SING C3D C2D no N 52 . 5396 NAP 53 . SING C3D H3D no N 53 . 5396 NAP 54 . SING O3D HO3N no N 54 . 5396 NAP 55 . SING C2D O2D no N 55 . 5396 NAP 56 . SING C2D C1D no N 56 . 5396 NAP 57 . SING C2D H2D no N 57 . 5396 NAP 58 . SING O2D HO2N no N 58 . 5396 NAP 59 . SING C1D N1N no N 59 . 5396 NAP 60 . SING C1D H1D no N 60 . 5396 NAP 61 . SING N1N C2N yes N 61 . 5396 NAP 62 . DOUB N1N C6N yes N 62 . 5396 NAP 63 . DOUB C2N C3N yes N 63 . 5396 NAP 64 . SING C2N H2N no N 64 . 5396 NAP 65 . SING C3N C7N no N 65 . 5396 NAP 66 . SING C3N C4N yes N 66 . 5396 NAP 67 . DOUB C7N O7N no N 67 . 5396 NAP 68 . SING C7N N7N no N 68 . 5396 NAP 69 . SING N7N H71N no N 69 . 5396 NAP 70 . SING N7N H72N no N 70 . 5396 NAP 71 . DOUB C4N C5N yes N 71 . 5396 NAP 72 . SING C4N H4N no N 72 . 5396 NAP 73 . SING C5N C6N yes N 73 . 5396 NAP 74 . SING C5N H5N no N 74 . 5396 NAP 75 . SING C6N H6N no N 75 . 5396 NAP 76 . DOUB P2B O1X no N 76 . 5396 NAP 77 . SING P2B O2X no N 77 . 5396 NAP 78 . SING P2B O3X no N 78 . 5396 NAP 79 . SING O2X HOP2 no N 79 . 5396 NAP 80 . SING O3X HOP3 no N 80 . 5396 NAP stop_ save_ save_chem_comp_TOP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TOP _Chem_comp.Entry_ID 5396 _Chem_comp.ID TOP _Chem_comp.Provenance . _Chem_comp.Name TRIMETHOPRIM _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TOP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TOP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H18 N4 O3' _Chem_comp.Formula_weight 290.318 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DYR _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 22 14:16:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2 SMILES ACDLabs 10.04 5396 TOP COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC SMILES_CANONICAL CACTVS 3.341 5396 TOP COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC SMILES CACTVS 3.341 5396 TOP COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5396 TOP COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N SMILES 'OpenEye OEToolkits' 1.5.0 5396 TOP InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) InChI InChI 1.03 5396 TOP IEDVJHCEMCRBQM-UHFFFAOYSA-N InChIKey InChI 1.03 5396 TOP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine 'SYSTEMATIC NAME' ACDLabs 10.04 5396 TOP 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5396 TOP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . yes no . . . . 16.577 . 4.023 . -5.254 . -1.424 -0.480 2.568 1 . 5396 TOP N2 . N2 . . N . . N 0 . . . . yes no . . . . 15.914 . 2.958 . -4.788 . -1.498 0.402 3.552 2 . 5396 TOP C3 . C3 . . C . . N 0 . . . . yes no . . . . 16.103 . 2.647 . -3.538 . -0.401 0.909 4.097 3 . 5396 TOP N4 . N4 . . N . . N 0 . . . . no no . . . . 15.422 . 1.596 . -2.999 . -0.520 1.829 5.123 4 . 5396 TOP N5 . N5 . . N . . N 0 . . . . yes no . . . . 16.873 . 3.282 . -2.623 . 0.806 0.557 3.683 5 . 5396 TOP C6 . C6 . . C . . N 0 . . . . yes no . . . . 17.514 . 4.358 . -3.090 . 0.954 -0.328 2.702 6 . 5396 TOP N7 . N7 . . N . . N 0 . . . . no no . . . . 18.277 . 5.090 . -2.249 . 2.218 -0.694 2.271 7 . 5396 TOP C8 . C8 . . C . . N 0 . . . . yes no . . . . 17.353 . 4.769 . -4.403 . -0.183 -0.875 2.105 8 . 5396 TOP C9 . C9 . . C . . N 0 . . . . no no . . . . 18.101 . 6.012 . -4.909 . -0.061 -1.877 0.987 9 . 5396 TOP C10 . C10 . . C . . N 0 . . . . yes no . . . . 17.980 . 6.391 . -6.387 . -0.038 -1.155 -0.334 10 . 5396 TOP C11 . C11 . . C . . N 0 . . . . yes no . . . . 19.128 . 6.284 . -7.163 . 1.166 -0.748 -0.877 11 . 5396 TOP C12 . C12 . . C . . N 0 . . . . yes no . . . . 19.110 . 6.637 . -8.517 . 1.192 -0.083 -2.093 12 . 5396 TOP O13 . O13 . . O . . N 0 . . . . no no . . . . 20.213 . 6.499 . -9.320 . 2.377 0.316 -2.626 13 . 5396 TOP C14 . C14 . . C . . N 0 . . . . no no . . . . 21.464 . 6.362 . -8.690 . 3.398 -0.088 -1.711 14 . 5396 TOP C15 . C15 . . C . . N 0 . . . . yes no . . . . 17.905 . 7.114 . -9.067 . 0.003 0.179 -2.764 15 . 5396 TOP O16 . O16 . . O . . N 0 . . . . no no . . . . 17.827 . 7.494 . -10.423 . 0.024 0.833 -3.958 16 . 5396 TOP C17 . C17 . . C . . N 0 . . . . no no . . . . 16.651 . 6.953 . -10.933 . -0.085 2.227 -3.667 17 . 5396 TOP C18 . C18 . . C . . N 0 . . . . yes no . . . . 16.760 . 7.254 . -8.290 . -1.204 -0.235 -2.218 18 . 5396 TOP O19 . O19 . . O . . N 0 . . . . no no . . . . 15.630 . 7.745 . -8.949 . -2.370 0.014 -2.873 19 . 5396 TOP C20 . C20 . . C . . N 0 . . . . no no . . . . 14.648 . 8.167 . -7.997 . -3.420 -0.521 -2.067 20 . 5396 TOP C21 . C21 . . C . . N 0 . . . . yes no . . . . 16.772 . 6.898 . -6.932 . -1.221 -0.900 -1.001 21 . 5396 TOP H1 . H1 . . H . . N 0 . . . . no no . . . . 16.485 . 4.281 . -6.322 . -2.324 -0.887 2.131 22 . 5396 TOP HN41 . HN41 . . H . . N 0 . . . . no no . . . . 15.570 . 1.352 . -2.019 . -1.399 2.095 5.436 23 . 5396 TOP HN42 . HN42 . . H . . N 0 . . . . no no . . . . 15.594 . 0.768 . -3.570 . 0.274 2.208 5.530 24 . 5396 TOP HN71 . HN71 . . H . . N 0 . . . . no no . . . . 18.766 . 5.911 . -2.605 . 3.004 -0.304 2.685 25 . 5396 TOP HN72 . HN72 . . H . . N 0 . . . . no no . . . . 18.956 . 4.473 . -1.803 . 2.318 -1.341 1.554 26 . 5396 TOP H91 . H91 . . H . . N 0 . . . . no no . . . . 17.806 . 6.888 . -4.286 . -0.912 -2.558 1.015 27 . 5396 TOP H92 . H92 . . H . . N 0 . . . . no no . . . . 19.180 . 5.914 . -4.648 . 0.861 -2.445 1.107 28 . 5396 TOP H11 . H11 . . H . . N 0 . . . . no no . . . . 20.059 . 5.916 . -6.701 . 2.089 -0.949 -0.353 29 . 5396 TOP H141 . H141 . . H . . N 0 . . . . no no . . . . 22.360 . 6.249 . -9.342 . 4.372 0.212 -2.098 30 . 5396 TOP H142 . H142 . . H . . N 0 . . . . no no . . . . 21.620 . 7.217 . -7.992 . 3.229 0.386 -0.745 31 . 5396 TOP H143 . H143 . . H . . N 0 . . . . no no . . . . 21.423 . 5.510 . -7.971 . 3.372 -1.171 -1.594 32 . 5396 TOP H171 . H171 . . H . . N 0 . . . . no no . . . . 16.589 . 7.253 . -12.005 . -0.073 2.795 -4.598 33 . 5396 TOP H172 . H172 . . H . . N 0 . . . . no no . . . . 16.575 . 5.850 . -10.782 . -1.020 2.416 -3.139 34 . 5396 TOP H173 . H173 . . H . . N 0 . . . . no no . . . . 15.747 . 7.239 . -10.346 . 0.752 2.536 -3.043 35 . 5396 TOP H201 . H201 . . H . . N 0 . . . . no no . . . . 13.746 . 8.558 . -8.522 . -4.379 -0.343 -2.554 36 . 5396 TOP H202 . H202 . . H . . N 0 . . . . no no . . . . 14.390 . 7.356 . -7.276 . -3.271 -1.593 -1.940 37 . 5396 TOP H203 . H203 . . H . . N 0 . . . . no no . . . . 15.061 . 8.906 . -7.271 . -3.413 -0.035 -1.091 38 . 5396 TOP H21 . H21 . . H . . N 0 . . . . no no . . . . 15.864 . 7.012 . -6.315 . -2.161 -1.220 -0.575 39 . 5396 TOP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 N2 yes N 1 . 5396 TOP 2 . SING C1 C8 yes N 2 . 5396 TOP 3 . SING C1 H1 no N 3 . 5396 TOP 4 . SING N2 C3 yes N 4 . 5396 TOP 5 . SING C3 N4 no N 5 . 5396 TOP 6 . DOUB C3 N5 yes N 6 . 5396 TOP 7 . SING N4 HN41 no N 7 . 5396 TOP 8 . SING N4 HN42 no N 8 . 5396 TOP 9 . SING N5 C6 yes N 9 . 5396 TOP 10 . SING C6 N7 no N 10 . 5396 TOP 11 . DOUB C6 C8 yes N 11 . 5396 TOP 12 . SING N7 HN71 no N 12 . 5396 TOP 13 . SING N7 HN72 no N 13 . 5396 TOP 14 . SING C8 C9 no N 14 . 5396 TOP 15 . SING C9 C10 no N 15 . 5396 TOP 16 . SING C9 H91 no N 16 . 5396 TOP 17 . SING C9 H92 no N 17 . 5396 TOP 18 . DOUB C10 C11 yes N 18 . 5396 TOP 19 . SING C10 C21 yes N 19 . 5396 TOP 20 . SING C11 C12 yes N 20 . 5396 TOP 21 . SING C11 H11 no N 21 . 5396 TOP 22 . SING C12 O13 no N 22 . 5396 TOP 23 . DOUB C12 C15 yes N 23 . 5396 TOP 24 . SING O13 C14 no N 24 . 5396 TOP 25 . SING C14 H141 no N 25 . 5396 TOP 26 . SING C14 H142 no N 26 . 5396 TOP 27 . SING C14 H143 no N 27 . 5396 TOP 28 . SING C15 O16 no N 28 . 5396 TOP 29 . SING C15 C18 yes N 29 . 5396 TOP 30 . SING O16 C17 no N 30 . 5396 TOP 31 . SING C17 H171 no N 31 . 5396 TOP 32 . SING C17 H172 no N 32 . 5396 TOP 33 . SING C17 H173 no N 33 . 5396 TOP 34 . SING C18 O19 no N 34 . 5396 TOP 35 . DOUB C18 C21 yes N 35 . 5396 TOP 36 . SING O19 C20 no N 36 . 5396 TOP 37 . SING C20 H201 no N 37 . 5396 TOP 38 . SING C20 H202 no N 38 . 5396 TOP 39 . SING C20 H203 no N 39 . 5396 TOP 40 . SING C21 H21 no N 40 . 5396 TOP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5396 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate reductase' '[U-95% 15N]' . . 1 $DHFR . . . 1.5 4.0 mM . . . . 5396 1 2 TRIMETHOPRIM '[U-95% 15N]' . . 3 $TOP . . . 1.5 4.0 mM . . . . 5396 1 3 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' '[U-95% 15N]' . . 2 $NAP . . . 1.5 4.0 mM . . . . 5396 1 4 'potassium phosphate' . . . . . . . 25 . . mM . . . . 5396 1 5 KCl . . . . . . . 50 . . mM . . . . 5396 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5396 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate reductase' . . . 1 $DHFR . . . 2.0 4.0 mM . . . . 5396 2 2 TRIMETHOPRIM . . . 3 $TOP . . . 2.0 4.0 mM . . . . 5396 2 3 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' . . . 2 $NAP . . . 2.0 4.0 mM . . . . 5396 2 4 'potassium phosphate' . . . . . . . 25 . . mM . . . . 5396 2 5 KCl . . . . . . . 50 . . mM . . . . 5396 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5396 _Sample.ID 3 _Sample.Type Bi-cell _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate reductase' '[U-95% 15N]' . . 1 $DHFR . . 0.5 . . mM . . . . 5396 3 2 TRIMETHOPRIM '[U-95% 15N]' . . 3 $TOP . . 0.5 . . mM . . . . 5396 3 3 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' '[U-95% 15N]' . . 2 $NAP . . 0.5 . . mM . . . . 5396 3 4 'DMPC/DHPC (3/1)' . . . . . . . 5 . . % . . . . 5396 3 5 'H2O/D2O (90/10)' . . . . . . . 95 . . % . . . . 5396 3 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5396 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 pH 5396 1 temperature 308 1 K 5396 1 'ionic strength' 0.125 0.01 M 5396 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5396 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra processing' 5396 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5396 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1998-2001 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra processing' 5396 2 'spectra analysis' 5396 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5396 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra analysis' 5396 3 stop_ save_ save_NMRTABLE _Software.Sf_category software _Software.Sf_framecode NMRTABLE _Software.Entry_ID 5396 _Software.ID 4 _Software.Name NMRTABLE _Software.Version 2.0 _Software.Details ; In-house developed software for work with the signal assignmnents (storing, converting, comparing etc). ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis of signal assignmnent' 5396 4 stop_ save_ save_AngleSearch _Software.Sf_category software _Software.Sf_framecode AngleSearch _Software.Entry_ID 5396 _Software.ID 5 _Software.Name AngleSearch _Software.Version 2.10 _Software.Details ; In-house developed software for making stereospecific assignments, and obtaining torsion angle restraints. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'stereospecific assignmnents' 5396 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 5396 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5396 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 5396 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5396 _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 UNITY . 600 . . . 5396 1 2 spectrometer_2 Varian UNITYPlus . 500 . . . 5396 1 3 spectrometer_3 Varian INOVA . 600 . . . 5396 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 5396 _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 DQF-COSY . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5396 1 2 TOCSY . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5396 1 3 NOESY . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5396 1 4 '1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5396 1 5 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5396 1 6 '1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5396 1 7 HNHA . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5396 1 8 HNHB . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5396 1 9 '15N-rejected NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5396 1 10 'J-modulated 1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5396 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5396 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5396 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5396 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5396 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5396 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5396 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-15N TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5396 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5396 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5396 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '15N-rejected NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5396 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name 'J-modulated 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5396 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 5396 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5396 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5396 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQF-COSY . . . 5396 1 2 TOCSY . . . 5396 1 3 NOESY . . . 5396 1 4 '1H-15N HSQC' . . . 5396 1 5 '1H-15N NOESY-HSQC' . . . 5396 1 6 '1H-15N TOCSY-HSQC' . . . 5396 1 7 HNHA . . . 5396 1 8 HNHB . . . 5396 1 9 '15N-rejected NOESY' . . . 5396 1 10 'J-modulated 1H-15N HSQC' . . . 5396 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 HA H 1 4.107 0.004 . 1 . . . . . . . . 5396 1 2 . 1 1 1 1 THR HB H 1 4.450 0.000 . 1 . . . . . . . . 5396 1 3 . 1 1 1 1 THR HG21 H 1 1.227 0.001 . 1 . . . . . . . . 5396 1 4 . 1 1 1 1 THR HG22 H 1 1.227 0.001 . 1 . . . . . . . . 5396 1 5 . 1 1 1 1 THR HG23 H 1 1.227 0.001 . 1 . . . . . . . . 5396 1 6 . 1 1 2 2 ALA N N 15 132.042 0.038 . 1 . . . . . . . . 5396 1 7 . 1 1 2 2 ALA H H 1 8.675 0.004 . 1 . . . . . . . . 5396 1 8 . 1 1 2 2 ALA HA H 1 5.998 0.001 . 1 . . . . . . . . 5396 1 9 . 1 1 2 2 ALA HB1 H 1 1.529 0.001 . 1 . . . . . . . . 5396 1 10 . 1 1 2 2 ALA HB2 H 1 1.529 0.001 . 1 . . . . . . . . 5396 1 11 . 1 1 2 2 ALA HB3 H 1 1.529 0.001 . 1 . . . . . . . . 5396 1 12 . 1 1 3 3 PHE N N 15 120.878 0.054 . 1 . . . . . . . . 5396 1 13 . 1 1 3 3 PHE H H 1 8.837 0.002 . 1 . . . . . . . . 5396 1 14 . 1 1 3 3 PHE HA H 1 5.894 0.002 . 1 . . . . . . . . 5396 1 15 . 1 1 3 3 PHE HB3 H 1 3.262 0.002 . 1 . . . . . . . . 5396 1 16 . 1 1 3 3 PHE HB2 H 1 3.497 0.002 . 1 . . . . . . . . 5396 1 17 . 1 1 3 3 PHE HD1 H 1 6.747 0.001 . 3 . . . . . . . . 5396 1 18 . 1 1 3 3 PHE HE1 H 1 7.031 0.001 . 3 . . . . . . . . 5396 1 19 . 1 1 3 3 PHE HZ H 1 7.538 0.001 . 1 . . . . . . . . 5396 1 20 . 1 1 4 4 LEU N N 15 125.468 0.043 . 1 . . . . . . . . 5396 1 21 . 1 1 4 4 LEU H H 1 8.552 0.003 . 1 . . . . . . . . 5396 1 22 . 1 1 4 4 LEU HA H 1 6.218 0.001 . 1 . . . . . . . . 5396 1 23 . 1 1 4 4 LEU HB3 H 1 2.128 0.003 . 1 . . . . . . . . 5396 1 24 . 1 1 4 4 LEU HB2 H 1 1.455 0.000 . 1 . . . . . . . . 5396 1 25 . 1 1 4 4 LEU HG H 1 2.489 0.005 . 1 . . . . . . . . 5396 1 26 . 1 1 4 4 LEU HD11 H 1 1.193 0.001 . 1 . . . . . . . . 5396 1 27 . 1 1 4 4 LEU HD12 H 1 1.193 0.001 . 1 . . . . . . . . 5396 1 28 . 1 1 4 4 LEU HD13 H 1 1.193 0.001 . 1 . . . . . . . . 5396 1 29 . 1 1 4 4 LEU HD21 H 1 0.808 0.003 . 1 . . . . . . . . 5396 1 30 . 1 1 4 4 LEU HD22 H 1 0.808 0.003 . 1 . . . . . . . . 5396 1 31 . 1 1 4 4 LEU HD23 H 1 0.808 0.003 . 1 . . . . . . . . 5396 1 32 . 1 1 5 5 TRP N N 15 127.417 0.008 . 1 . . . . . . . . 5396 1 33 . 1 1 5 5 TRP H H 1 9.211 0.006 . 1 . . . . . . . . 5396 1 34 . 1 1 5 5 TRP HA H 1 5.800 0.003 . 1 . . . . . . . . 5396 1 35 . 1 1 5 5 TRP HB2 H 1 3.352 0.002 . 2 . . . . . . . . 5396 1 36 . 1 1 5 5 TRP HB3 H 1 3.480 0.002 . 2 . . . . . . . . 5396 1 37 . 1 1 5 5 TRP HE1 H 1 10.940 0.000 . 1 . . . . . . . . 5396 1 38 . 1 1 5 5 TRP HD1 H 1 6.882 0.000 . 1 . . . . . . . . 5396 1 39 . 1 1 5 5 TRP HE3 H 1 7.169 0.001 . 1 . . . . . . . . 5396 1 40 . 1 1 5 5 TRP HZ3 H 1 6.688 0.001 . 1 . . . . . . . . 5396 1 41 . 1 1 5 5 TRP HH2 H 1 6.591 0.004 . 1 . . . . . . . . 5396 1 42 . 1 1 5 5 TRP HZ2 H 1 7.338 0.001 . 1 . . . . . . . . 5396 1 43 . 1 1 6 6 ALA N N 15 124.778 0.043 . 1 . . . . . . . . 5396 1 44 . 1 1 6 6 ALA H H 1 10.749 0.002 . 1 . . . . . . . . 5396 1 45 . 1 1 6 6 ALA HA H 1 5.410 0.002 . 1 . . . . . . . . 5396 1 46 . 1 1 6 6 ALA HB1 H 1 1.514 0.001 . 1 . . . . . . . . 5396 1 47 . 1 1 6 6 ALA HB2 H 1 1.514 0.001 . 1 . . . . . . . . 5396 1 48 . 1 1 6 6 ALA HB3 H 1 1.514 0.001 . 1 . . . . . . . . 5396 1 49 . 1 1 7 7 GLN N N 15 114.431 0.029 . 1 . . . . . . . . 5396 1 50 . 1 1 7 7 GLN H H 1 9.172 0.003 . 1 . . . . . . . . 5396 1 51 . 1 1 7 7 GLN HA H 1 6.260 0.001 . 1 . . . . . . . . 5396 1 52 . 1 1 7 7 GLN HB3 H 1 1.968 0.000 . 1 . . . . . . . . 5396 1 53 . 1 1 7 7 GLN HB2 H 1 2.429 0.000 . 1 . . . . . . . . 5396 1 54 . 1 1 7 7 GLN HG2 H 1 2.326 0.000 . 2 . . . . . . . . 5396 1 55 . 1 1 7 7 GLN HG3 H 1 2.107 0.000 . 2 . . . . . . . . 5396 1 56 . 1 1 7 7 GLN HE21 H 1 6.833 0.002 . 2 . . . . . . . . 5396 1 57 . 1 1 7 7 GLN HE22 H 1 7.356 0.002 . 2 . . . . . . . . 5396 1 58 . 1 1 7 7 GLN NE2 N 15 110.965 0.027 . 1 . . . . . . . . 5396 1 59 . 1 1 8 8 ASP N N 15 120.147 0.020 . 1 . . . . . . . . 5396 1 60 . 1 1 8 8 ASP H H 1 8.383 0.002 . 1 . . . . . . . . 5396 1 61 . 1 1 8 8 ASP HA H 1 4.703 0.000 . 1 . . . . . . . . 5396 1 62 . 1 1 8 8 ASP HB2 H 1 4.211 0.000 . 1 . . . . . . . . 5396 1 63 . 1 1 8 8 ASP HB3 H 1 2.878 0.000 . 1 . . . . . . . . 5396 1 64 . 1 1 9 9 ARG N N 15 115.258 0.009 . 1 . . . . . . . . 5396 1 65 . 1 1 9 9 ARG H H 1 7.690 0.002 . 1 . . . . . . . . 5396 1 66 . 1 1 9 9 ARG HA H 1 4.182 0.000 . 1 . . . . . . . . 5396 1 67 . 1 1 9 9 ARG HB3 H 1 1.829 0.006 . 1 . . . . . . . . 5396 1 68 . 1 1 9 9 ARG HB2 H 1 1.593 0.013 . 1 . . . . . . . . 5396 1 69 . 1 1 9 9 ARG HG2 H 1 1.481 0.001 . 2 . . . . . . . . 5396 1 70 . 1 1 9 9 ARG HG3 H 1 1.861 0.000 . 2 . . . . . . . . 5396 1 71 . 1 1 9 9 ARG HD2 H 1 3.138 0.001 . 2 . . . . . . . . 5396 1 72 . 1 1 9 9 ARG HD3 H 1 3.144 0.001 . 2 . . . . . . . . 5396 1 73 . 1 1 9 9 ARG HE H 1 7.246 0.000 . 1 . . . . . . . . 5396 1 74 . 1 1 9 9 ARG NE N 15 120.138 0.017 . 1 . . . . . . . . 5396 1 75 . 1 1 10 10 ASP N N 15 118.794 0.016 . 1 . . . . . . . . 5396 1 76 . 1 1 10 10 ASP H H 1 8.419 0.005 . 1 . . . . . . . . 5396 1 77 . 1 1 10 10 ASP HA H 1 5.040 0.005 . 1 . . . . . . . . 5396 1 78 . 1 1 10 10 ASP HB2 H 1 2.688 0.003 . 1 . . . . . . . . 5396 1 79 . 1 1 10 10 ASP HB3 H 1 3.002 0.005 . 1 . . . . . . . . 5396 1 80 . 1 1 11 11 GLY N N 15 107.477 0.028 . 1 . . . . . . . . 5396 1 81 . 1 1 11 11 GLY H H 1 7.962 0.001 . 1 . . . . . . . . 5396 1 82 . 1 1 11 11 GLY HA2 H 1 4.601 0.005 . 2 . . . . . . . . 5396 1 83 . 1 1 11 11 GLY HA3 H 1 3.500 0.008 . 2 . . . . . . . . 5396 1 84 . 1 1 12 12 LEU N N 15 125.799 0.007 . 1 . . . . . . . . 5396 1 85 . 1 1 12 12 LEU H H 1 9.179 0.002 . 1 . . . . . . . . 5396 1 86 . 1 1 12 12 LEU HA H 1 4.264 0.000 . 1 . . . . . . . . 5396 1 87 . 1 1 12 12 LEU HB2 H 1 1.921 0.007 . 1 . . . . . . . . 5396 1 88 . 1 1 12 12 LEU HB3 H 1 1.816 0.000 . 1 . . . . . . . . 5396 1 89 . 1 1 12 12 LEU HG H 1 1.764 0.000 . 1 . . . . . . . . 5396 1 90 . 1 1 12 12 LEU HD11 H 1 0.930 0.009 . 1 . . . . . . . . 5396 1 91 . 1 1 12 12 LEU HD12 H 1 0.930 0.009 . 1 . . . . . . . . 5396 1 92 . 1 1 12 12 LEU HD13 H 1 0.930 0.009 . 1 . . . . . . . . 5396 1 93 . 1 1 12 12 LEU HD21 H 1 0.813 0.000 . 1 . . . . . . . . 5396 1 94 . 1 1 12 12 LEU HD22 H 1 0.813 0.000 . 1 . . . . . . . . 5396 1 95 . 1 1 12 12 LEU HD23 H 1 0.813 0.000 . 1 . . . . . . . . 5396 1 96 . 1 1 13 13 ILE N N 15 112.255 0.030 . 1 . . . . . . . . 5396 1 97 . 1 1 13 13 ILE H H 1 9.040 0.001 . 1 . . . . . . . . 5396 1 98 . 1 1 13 13 ILE HA H 1 5.300 0.001 . 1 . . . . . . . . 5396 1 99 . 1 1 13 13 ILE HB H 1 2.540 0.003 . 1 . . . . . . . . 5396 1 100 . 1 1 13 13 ILE HG12 H 1 0.701 0.001 . 2 . . . . . . . . 5396 1 101 . 1 1 13 13 ILE HG21 H 1 1.299 0.001 . 1 . . . . . . . . 5396 1 102 . 1 1 13 13 ILE HG22 H 1 1.299 0.001 . 1 . . . . . . . . 5396 1 103 . 1 1 13 13 ILE HG23 H 1 1.299 0.001 . 1 . . . . . . . . 5396 1 104 . 1 1 13 13 ILE HD11 H 1 0.842 0.003 . 1 . . . . . . . . 5396 1 105 . 1 1 13 13 ILE HD12 H 1 0.842 0.003 . 1 . . . . . . . . 5396 1 106 . 1 1 13 13 ILE HD13 H 1 0.842 0.003 . 1 . . . . . . . . 5396 1 107 . 1 1 14 14 GLY N N 15 106.060 0.013 . 1 . . . . . . . . 5396 1 108 . 1 1 14 14 GLY H H 1 7.761 0.002 . 1 . . . . . . . . 5396 1 109 . 1 1 14 14 GLY HA2 H 1 4.775 0.002 . 2 . . . . . . . . 5396 1 110 . 1 1 14 14 GLY HA3 H 1 4.075 0.003 . 2 . . . . . . . . 5396 1 111 . 1 1 15 15 LYS N N 15 122.273 0.011 . 1 . . . . . . . . 5396 1 112 . 1 1 15 15 LYS H H 1 8.609 0.001 . 1 . . . . . . . . 5396 1 113 . 1 1 15 15 LYS HA H 1 4.203 0.001 . 1 . . . . . . . . 5396 1 114 . 1 1 15 15 LYS HB3 H 1 1.199 0.000 . 1 . . . . . . . . 5396 1 115 . 1 1 15 15 LYS HB2 H 1 1.828 0.005 . 1 . . . . . . . . 5396 1 116 . 1 1 15 15 LYS HG2 H 1 1.027 0.000 . 2 . . . . . . . . 5396 1 117 . 1 1 15 15 LYS HG3 H 1 1.260 0.009 . 2 . . . . . . . . 5396 1 118 . 1 1 16 16 ASP N N 15 130.648 0.009 . 1 . . . . . . . . 5396 1 119 . 1 1 16 16 ASP H H 1 10.362 0.002 . 1 . . . . . . . . 5396 1 120 . 1 1 16 16 ASP HA H 1 4.241 0.008 . 1 . . . . . . . . 5396 1 121 . 1 1 16 16 ASP HB2 H 1 2.386 0.000 . 1 . . . . . . . . 5396 1 122 . 1 1 16 16 ASP HB3 H 1 2.937 0.000 . 1 . . . . . . . . 5396 1 123 . 1 1 17 17 GLY N N 15 103.597 0.045 . 1 . . . . . . . . 5396 1 124 . 1 1 17 17 GLY H H 1 9.008 0.006 . 1 . . . . . . . . 5396 1 125 . 1 1 17 17 GLY HA2 H 1 4.061 0.001 . 2 . . . . . . . . 5396 1 126 . 1 1 17 17 GLY HA3 H 1 3.324 0.000 . 2 . . . . . . . . 5396 1 127 . 1 1 18 18 HIS N N 15 117.428 0.000 . 1 . . . . . . . . 5396 1 128 . 1 1 18 18 HIS H H 1 7.970 0.002 . 1 . . . . . . . . 5396 1 129 . 1 1 18 18 HIS HA H 1 5.106 0.003 . 1 . . . . . . . . 5396 1 130 . 1 1 18 18 HIS HB2 H 1 3.329 0.005 . 2 . . . . . . . . 5396 1 131 . 1 1 18 18 HIS HB3 H 1 3.334 0.000 . 2 . . . . . . . . 5396 1 132 . 1 1 18 18 HIS HE1 H 1 8.570 0.000 . 1 . . . . . . . . 5396 1 133 . 1 1 18 18 HIS HD2 H 1 7.299 0.000 . 1 . . . . . . . . 5396 1 134 . 1 1 19 19 LEU N N 15 121.254 0.054 . 1 . . . . . . . . 5396 1 135 . 1 1 19 19 LEU H H 1 8.889 0.001 . 1 . . . . . . . . 5396 1 136 . 1 1 19 19 LEU HA H 1 4.461 0.000 . 1 . . . . . . . . 5396 1 137 . 1 1 19 19 LEU HB3 H 1 1.627 0.000 . 1 . . . . . . . . 5396 1 138 . 1 1 19 19 LEU HB2 H 1 0.187 0.004 . 1 . . . . . . . . 5396 1 139 . 1 1 19 19 LEU HG H 1 1.453 0.002 . 1 . . . . . . . . 5396 1 140 . 1 1 19 19 LEU HD11 H 1 0.702 0.000 . 1 . . . . . . . . 5396 1 141 . 1 1 19 19 LEU HD12 H 1 0.702 0.000 . 1 . . . . . . . . 5396 1 142 . 1 1 19 19 LEU HD13 H 1 0.702 0.000 . 1 . . . . . . . . 5396 1 143 . 1 1 19 19 LEU HD21 H 1 0.402 0.001 . 1 . . . . . . . . 5396 1 144 . 1 1 19 19 LEU HD22 H 1 0.402 0.001 . 1 . . . . . . . . 5396 1 145 . 1 1 19 19 LEU HD23 H 1 0.402 0.001 . 1 . . . . . . . . 5396 1 146 . 1 1 20 20 PRO HA H 1 4.242 0.000 . 1 . . . . . . . . 5396 1 147 . 1 1 20 20 PRO HB2 H 1 2.491 0.000 . 2 . . . . . . . . 5396 1 148 . 1 1 20 20 PRO HB3 H 1 1.656 0.004 . 2 . . . . . . . . 5396 1 149 . 1 1 20 20 PRO HD2 H 1 3.237 0.000 . 2 . . . . . . . . 5396 1 150 . 1 1 20 20 PRO HD3 H 1 1.222 0.005 . 2 . . . . . . . . 5396 1 151 . 1 1 21 21 TRP N N 15 110.676 0.008 . 1 . . . . . . . . 5396 1 152 . 1 1 21 21 TRP H H 1 5.681 0.002 . 1 . . . . . . . . 5396 1 153 . 1 1 21 21 TRP HA H 1 4.621 0.004 . 1 . . . . . . . . 5396 1 154 . 1 1 21 21 TRP HB2 H 1 2.411 0.000 . 1 . . . . . . . . 5396 1 155 . 1 1 21 21 TRP HB3 H 1 2.178 0.000 . 1 . . . . . . . . 5396 1 156 . 1 1 21 21 TRP HE1 H 1 10.420 0.000 . 1 . . . . . . . . 5396 1 157 . 1 1 21 21 TRP HD1 H 1 6.466 0.001 . 1 . . . . . . . . 5396 1 158 . 1 1 21 21 TRP HE3 H 1 6.154 0.002 . 1 . . . . . . . . 5396 1 159 . 1 1 21 21 TRP HZ3 H 1 6.609 0.000 . 1 . . . . . . . . 5396 1 160 . 1 1 21 21 TRP HH2 H 1 7.521 0.000 . 1 . . . . . . . . 5396 1 161 . 1 1 21 21 TRP HZ2 H 1 7.035 0.000 . 1 . . . . . . . . 5396 1 162 . 1 1 22 22 HIS N N 15 120.363 0.047 . 1 . . . . . . . . 5396 1 163 . 1 1 22 22 HIS H H 1 8.758 0.001 . 1 . . . . . . . . 5396 1 164 . 1 1 22 22 HIS HA H 1 5.020 0.000 . 1 . . . . . . . . 5396 1 165 . 1 1 22 22 HIS HB2 H 1 2.842 0.000 . 1 . . . . . . . . 5396 1 166 . 1 1 22 22 HIS HB3 H 1 3.213 0.000 . 1 . . . . . . . . 5396 1 167 . 1 1 22 22 HIS HE1 H 1 7.970 0.000 . 1 . . . . . . . . 5396 1 168 . 1 1 22 22 HIS HD2 H 1 7.020 0.000 . 1 . . . . . . . . 5396 1 169 . 1 1 23 23 LEU N N 15 126.067 0.008 . 1 . . . . . . . . 5396 1 170 . 1 1 23 23 LEU H H 1 8.827 0.002 . 1 . . . . . . . . 5396 1 171 . 1 1 23 23 LEU HA H 1 4.797 0.000 . 1 . . . . . . . . 5396 1 172 . 1 1 23 23 LEU HB2 H 1 0.981 0.000 . 1 . . . . . . . . 5396 1 173 . 1 1 23 23 LEU HB3 H 1 2.105 0.000 . 1 . . . . . . . . 5396 1 174 . 1 1 23 23 LEU HG H 1 1.009 0.000 . 1 . . . . . . . . 5396 1 175 . 1 1 23 23 LEU HD11 H 1 0.750 0.001 . 1 . . . . . . . . 5396 1 176 . 1 1 23 23 LEU HD12 H 1 0.750 0.001 . 1 . . . . . . . . 5396 1 177 . 1 1 23 23 LEU HD13 H 1 0.750 0.001 . 1 . . . . . . . . 5396 1 178 . 1 1 23 23 LEU HD21 H 1 -0.034 0.001 . 1 . . . . . . . . 5396 1 179 . 1 1 23 23 LEU HD22 H 1 -0.034 0.001 . 1 . . . . . . . . 5396 1 180 . 1 1 23 23 LEU HD23 H 1 -0.034 0.001 . 1 . . . . . . . . 5396 1 181 . 1 1 24 24 PRO HA H 1 3.361 0.000 . 1 . . . . . . . . 5396 1 182 . 1 1 24 24 PRO HB2 H 1 2.253 0.000 . 2 . . . . . . . . 5396 1 183 . 1 1 24 24 PRO HB3 H 1 1.992 0.000 . 2 . . . . . . . . 5396 1 184 . 1 1 24 24 PRO HG2 H 1 2.354 0.000 . 2 . . . . . . . . 5396 1 185 . 1 1 24 24 PRO HD2 H 1 3.724 0.000 . 2 . . . . . . . . 5396 1 186 . 1 1 25 25 ASP N N 15 114.454 0.006 . 1 . . . . . . . . 5396 1 187 . 1 1 25 25 ASP H H 1 8.767 0.001 . 1 . . . . . . . . 5396 1 188 . 1 1 25 25 ASP HA H 1 4.477 0.000 . 1 . . . . . . . . 5396 1 189 . 1 1 25 25 ASP HB2 H 1 3.068 0.000 . 1 . . . . . . . . 5396 1 190 . 1 1 25 25 ASP HB3 H 1 2.256 0.005 . 1 . . . . . . . . 5396 1 191 . 1 1 26 26 ASP N N 15 116.597 0.014 . 1 . . . . . . . . 5396 1 192 . 1 1 26 26 ASP H H 1 6.953 0.001 . 1 . . . . . . . . 5396 1 193 . 1 1 26 26 ASP HA H 1 5.257 0.001 . 1 . . . . . . . . 5396 1 194 . 1 1 26 26 ASP HB2 H 1 2.267 0.002 . 1 . . . . . . . . 5396 1 195 . 1 1 26 26 ASP HB3 H 1 2.653 0.000 . 1 . . . . . . . . 5396 1 196 . 1 1 27 27 LEU N N 15 119.076 0.021 . 1 . . . . . . . . 5396 1 197 . 1 1 27 27 LEU H H 1 7.409 0.004 . 1 . . . . . . . . 5396 1 198 . 1 1 27 27 LEU HA H 1 4.220 0.002 . 1 . . . . . . . . 5396 1 199 . 1 1 27 27 LEU HB2 H 1 2.070 0.000 . 1 . . . . . . . . 5396 1 200 . 1 1 27 27 LEU HB3 H 1 1.575 0.001 . 1 . . . . . . . . 5396 1 201 . 1 1 27 27 LEU HG H 1 1.764 0.000 . 1 . . . . . . . . 5396 1 202 . 1 1 27 27 LEU HD21 H 1 0.601 0.000 . 1 . . . . . . . . 5396 1 203 . 1 1 27 27 LEU HD22 H 1 0.601 0.000 . 1 . . . . . . . . 5396 1 204 . 1 1 27 27 LEU HD23 H 1 0.601 0.000 . 1 . . . . . . . . 5396 1 205 . 1 1 27 27 LEU HD11 H 1 0.956 0.000 . 1 . . . . . . . . 5396 1 206 . 1 1 27 27 LEU HD12 H 1 0.956 0.000 . 1 . . . . . . . . 5396 1 207 . 1 1 27 27 LEU HD13 H 1 0.956 0.000 . 1 . . . . . . . . 5396 1 208 . 1 1 28 28 HIS N N 15 121.522 0.051 . 1 . . . . . . . . 5396 1 209 . 1 1 28 28 HIS H H 1 8.309 0.002 . 1 . . . . . . . . 5396 1 210 . 1 1 28 28 HIS HA H 1 4.564 0.000 . 1 . . . . . . . . 5396 1 211 . 1 1 28 28 HIS HB3 H 1 3.343 0.000 . 1 . . . . . . . . 5396 1 212 . 1 1 28 28 HIS HB2 H 1 3.361 0.000 . 1 . . . . . . . . 5396 1 213 . 1 1 28 28 HIS HE1 H 1 7.790 0.000 . 1 . . . . . . . . 5396 1 214 . 1 1 28 28 HIS HD2 H 1 7.106 0.000 . 1 . . . . . . . . 5396 1 215 . 1 1 29 29 TYR N N 15 125.285 0.018 . 1 . . . . . . . . 5396 1 216 . 1 1 29 29 TYR H H 1 8.220 0.001 . 1 . . . . . . . . 5396 1 217 . 1 1 29 29 TYR HA H 1 4.182 0.002 . 1 . . . . . . . . 5396 1 218 . 1 1 29 29 TYR HB2 H 1 3.114 0.000 . 1 . . . . . . . . 5396 1 219 . 1 1 29 29 TYR HB3 H 1 3.353 0.003 . 1 . . . . . . . . 5396 1 220 . 1 1 29 29 TYR HD1 H 1 6.772 0.001 . 3 . . . . . . . . 5396 1 221 . 1 1 29 29 TYR HE1 H 1 6.663 0.001 . 3 . . . . . . . . 5396 1 222 . 1 1 30 30 PHE N N 15 119.866 0.008 . 1 . . . . . . . . 5396 1 223 . 1 1 30 30 PHE H H 1 9.314 0.002 . 1 . . . . . . . . 5396 1 224 . 1 1 30 30 PHE HA H 1 3.730 0.000 . 1 . . . . . . . . 5396 1 225 . 1 1 30 30 PHE HB2 H 1 2.948 0.001 . 1 . . . . . . . . 5396 1 226 . 1 1 30 30 PHE HB3 H 1 3.372 0.003 . 1 . . . . . . . . 5396 1 227 . 1 1 30 30 PHE HD1 H 1 6.957 0.002 . 3 . . . . . . . . 5396 1 228 . 1 1 30 30 PHE HE1 H 1 7.176 0.001 . 3 . . . . . . . . 5396 1 229 . 1 1 30 30 PHE HZ H 1 7.365 0.003 . 1 . . . . . . . . 5396 1 230 . 1 1 31 31 ARG N N 15 120.903 0.013 . 1 . . . . . . . . 5396 1 231 . 1 1 31 31 ARG H H 1 7.766 0.002 . 1 . . . . . . . . 5396 1 232 . 1 1 31 31 ARG HA H 1 3.375 0.004 . 1 . . . . . . . . 5396 1 233 . 1 1 31 31 ARG HB3 H 1 2.162 0.001 . 1 . . . . . . . . 5396 1 234 . 1 1 31 31 ARG HB2 H 1 2.020 0.000 . 1 . . . . . . . . 5396 1 235 . 1 1 31 31 ARG HG2 H 1 1.601 0.000 . 2 . . . . . . . . 5396 1 236 . 1 1 31 31 ARG HG3 H 1 1.523 0.006 . 2 . . . . . . . . 5396 1 237 . 1 1 31 31 ARG HD2 H 1 3.228 0.000 . 2 . . . . . . . . 5396 1 238 . 1 1 31 31 ARG HD3 H 1 3.376 0.000 . 2 . . . . . . . . 5396 1 239 . 1 1 31 31 ARG HE H 1 7.022 0.001 . 1 . . . . . . . . 5396 1 240 . 1 1 31 31 ARG NE N 15 118.777 0.000 . 1 . . . . . . . . 5396 1 241 . 1 1 32 32 ALA N N 15 121.474 0.006 . 1 . . . . . . . . 5396 1 242 . 1 1 32 32 ALA H H 1 7.847 0.001 . 1 . . . . . . . . 5396 1 243 . 1 1 32 32 ALA HA H 1 3.922 0.002 . 1 . . . . . . . . 5396 1 244 . 1 1 32 32 ALA HB1 H 1 1.342 0.001 . 1 . . . . . . . . 5396 1 245 . 1 1 32 32 ALA HB2 H 1 1.342 0.001 . 1 . . . . . . . . 5396 1 246 . 1 1 32 32 ALA HB3 H 1 1.342 0.001 . 1 . . . . . . . . 5396 1 247 . 1 1 33 33 GLN N N 15 112.282 0.016 . 1 . . . . . . . . 5396 1 248 . 1 1 33 33 GLN H H 1 7.937 0.005 . 1 . . . . . . . . 5396 1 249 . 1 1 33 33 GLN HA H 1 4.048 0.003 . 1 . . . . . . . . 5396 1 250 . 1 1 33 33 GLN HB2 H 1 1.349 0.002 . 1 . . . . . . . . 5396 1 251 . 1 1 33 33 GLN HB3 H 1 1.986 0.000 . 1 . . . . . . . . 5396 1 252 . 1 1 33 33 GLN HE21 H 1 5.951 0.001 . 2 . . . . . . . . 5396 1 253 . 1 1 33 33 GLN HE22 H 1 6.568 0.000 . 2 . . . . . . . . 5396 1 254 . 1 1 33 33 GLN NE2 N 15 111.386 0.003 . 1 . . . . . . . . 5396 1 255 . 1 1 33 33 GLN HG2 H 1 1.496 0.005 . 2 . . . . . . . . 5396 1 256 . 1 1 33 33 GLN HG3 H 1 2.006 0.000 . 2 . . . . . . . . 5396 1 257 . 1 1 34 34 THR N N 15 104.770 0.016 . 1 . . . . . . . . 5396 1 258 . 1 1 34 34 THR H H 1 7.169 0.002 . 1 . . . . . . . . 5396 1 259 . 1 1 34 34 THR HA H 1 4.174 0.003 . 1 . . . . . . . . 5396 1 260 . 1 1 34 34 THR HB H 1 3.728 0.000 . 1 . . . . . . . . 5396 1 261 . 1 1 34 34 THR HG21 H 1 0.459 0.000 . 1 . . . . . . . . 5396 1 262 . 1 1 34 34 THR HG22 H 1 0.459 0.000 . 1 . . . . . . . . 5396 1 263 . 1 1 34 34 THR HG23 H 1 0.459 0.000 . 1 . . . . . . . . 5396 1 264 . 1 1 34 34 THR HG1 H 1 3.504 0.002 . 1 . . . . . . . . 5396 1 265 . 1 1 35 35 VAL N N 15 120.659 0.007 . 1 . . . . . . . . 5396 1 266 . 1 1 35 35 VAL H H 1 7.681 0.002 . 1 . . . . . . . . 5396 1 267 . 1 1 35 35 VAL HA H 1 3.731 0.003 . 1 . . . . . . . . 5396 1 268 . 1 1 35 35 VAL HB H 1 2.020 0.001 . 1 . . . . . . . . 5396 1 269 . 1 1 35 35 VAL HG11 H 1 0.957 0.006 . 1 . . . . . . . . 5396 1 270 . 1 1 35 35 VAL HG12 H 1 0.957 0.006 . 1 . . . . . . . . 5396 1 271 . 1 1 35 35 VAL HG13 H 1 0.957 0.006 . 1 . . . . . . . . 5396 1 272 . 1 1 35 35 VAL HG21 H 1 0.957 0.000 . 1 . . . . . . . . 5396 1 273 . 1 1 35 35 VAL HG22 H 1 0.957 0.000 . 1 . . . . . . . . 5396 1 274 . 1 1 35 35 VAL HG23 H 1 0.957 0.000 . 1 . . . . . . . . 5396 1 275 . 1 1 36 36 GLY N N 15 111.796 0.014 . 1 . . . . . . . . 5396 1 276 . 1 1 36 36 GLY H H 1 9.235 0.001 . 1 . . . . . . . . 5396 1 277 . 1 1 36 36 GLY HA2 H 1 4.187 0.003 . 2 . . . . . . . . 5396 1 278 . 1 1 36 36 GLY HA3 H 1 3.872 0.000 . 2 . . . . . . . . 5396 1 279 . 1 1 37 37 LYS N N 15 120.352 0.021 . 1 . . . . . . . . 5396 1 280 . 1 1 37 37 LYS H H 1 7.805 0.001 . 1 . . . . . . . . 5396 1 281 . 1 1 37 37 LYS HA H 1 4.712 0.005 . 1 . . . . . . . . 5396 1 282 . 1 1 37 37 LYS HB2 H 1 2.022 0.005 . 1 . . . . . . . . 5396 1 283 . 1 1 37 37 LYS HB3 H 1 1.679 0.005 . 1 . . . . . . . . 5396 1 284 . 1 1 37 37 LYS HG2 H 1 1.280 0.002 . 2 . . . . . . . . 5396 1 285 . 1 1 37 37 LYS HG3 H 1 1.600 0.000 . 2 . . . . . . . . 5396 1 286 . 1 1 38 38 ILE N N 15 119.104 0.033 . 1 . . . . . . . . 5396 1 287 . 1 1 38 38 ILE H H 1 8.393 0.003 . 1 . . . . . . . . 5396 1 288 . 1 1 38 38 ILE HA H 1 4.103 0.006 . 1 . . . . . . . . 5396 1 289 . 1 1 38 38 ILE HB H 1 1.857 0.003 . 1 . . . . . . . . 5396 1 290 . 1 1 38 38 ILE HG12 H 1 0.742 0.000 . 2 . . . . . . . . 5396 1 291 . 1 1 38 38 ILE HG13 H 1 1.714 0.000 . 2 . . . . . . . . 5396 1 292 . 1 1 38 38 ILE HG21 H 1 0.676 0.005 . 1 . . . . . . . . 5396 1 293 . 1 1 38 38 ILE HG22 H 1 0.676 0.005 . 1 . . . . . . . . 5396 1 294 . 1 1 38 38 ILE HG23 H 1 0.676 0.005 . 1 . . . . . . . . 5396 1 295 . 1 1 38 38 ILE HD11 H 1 1.002 0.000 . 1 . . . . . . . . 5396 1 296 . 1 1 38 38 ILE HD12 H 1 1.002 0.000 . 1 . . . . . . . . 5396 1 297 . 1 1 38 38 ILE HD13 H 1 1.002 0.000 . 1 . . . . . . . . 5396 1 298 . 1 1 39 39 MET N N 15 129.049 0.039 . 1 . . . . . . . . 5396 1 299 . 1 1 39 39 MET H H 1 8.866 0.003 . 1 . . . . . . . . 5396 1 300 . 1 1 39 39 MET HA H 1 5.082 0.005 . 1 . . . . . . . . 5396 1 301 . 1 1 39 39 MET HB2 H 1 2.180 0.002 . 1 . . . . . . . . 5396 1 302 . 1 1 39 39 MET HB3 H 1 2.401 0.002 . 1 . . . . . . . . 5396 1 303 . 1 1 39 39 MET HE1 H 1 2.043 0.014 . 1 . . . . . . . . 5396 1 304 . 1 1 39 39 MET HE2 H 1 2.043 0.014 . 1 . . . . . . . . 5396 1 305 . 1 1 39 39 MET HE3 H 1 2.043 0.014 . 1 . . . . . . . . 5396 1 306 . 1 1 40 40 VAL N N 15 129.545 0.026 . 1 . . . . . . . . 5396 1 307 . 1 1 40 40 VAL H H 1 9.054 0.000 . 1 . . . . . . . . 5396 1 308 . 1 1 40 40 VAL HA H 1 4.839 0.000 . 1 . . . . . . . . 5396 1 309 . 1 1 40 40 VAL HB H 1 1.712 0.000 . 1 . . . . . . . . 5396 1 310 . 1 1 40 40 VAL HG11 H 1 0.512 0.020 . 1 . . . . . . . . 5396 1 311 . 1 1 40 40 VAL HG12 H 1 0.512 0.020 . 1 . . . . . . . . 5396 1 312 . 1 1 40 40 VAL HG13 H 1 0.512 0.020 . 1 . . . . . . . . 5396 1 313 . 1 1 40 40 VAL HG21 H 1 0.512 0.000 . 1 . . . . . . . . 5396 1 314 . 1 1 40 40 VAL HG22 H 1 0.512 0.000 . 1 . . . . . . . . 5396 1 315 . 1 1 40 40 VAL HG23 H 1 0.512 0.000 . 1 . . . . . . . . 5396 1 316 . 1 1 41 41 VAL N N 15 119.776 0.047 . 1 . . . . . . . . 5396 1 317 . 1 1 41 41 VAL H H 1 8.975 0.005 . 1 . . . . . . . . 5396 1 318 . 1 1 41 41 VAL HA H 1 5.504 0.001 . 1 . . . . . . . . 5396 1 319 . 1 1 41 41 VAL HB H 1 2.107 0.000 . 1 . . . . . . . . 5396 1 320 . 1 1 41 41 VAL HG11 H 1 0.895 0.006 . 2 . . . . . . . . 5396 1 321 . 1 1 41 41 VAL HG12 H 1 0.895 0.006 . 2 . . . . . . . . 5396 1 322 . 1 1 41 41 VAL HG13 H 1 0.895 0.006 . 2 . . . . . . . . 5396 1 323 . 1 1 41 41 VAL HG21 H 1 0.930 0.000 . 2 . . . . . . . . 5396 1 324 . 1 1 41 41 VAL HG22 H 1 0.930 0.000 . 2 . . . . . . . . 5396 1 325 . 1 1 41 41 VAL HG23 H 1 0.930 0.000 . 2 . . . . . . . . 5396 1 326 . 1 1 42 42 GLY N N 15 107.717 0.005 . 1 . . . . . . . . 5396 1 327 . 1 1 42 42 GLY H H 1 9.056 0.002 . 1 . . . . . . . . 5396 1 328 . 1 1 42 42 GLY HA2 H 1 3.995 0.001 . 2 . . . . . . . . 5396 1 329 . 1 1 42 42 GLY HA3 H 1 3.879 0.000 . 2 . . . . . . . . 5396 1 330 . 1 1 43 43 ARG N N 15 120.112 0.012 . 1 . . . . . . . . 5396 1 331 . 1 1 43 43 ARG H H 1 7.418 0.001 . 1 . . . . . . . . 5396 1 332 . 1 1 43 43 ARG HA H 1 3.509 0.004 . 1 . . . . . . . . 5396 1 333 . 1 1 43 43 ARG HB2 H 1 1.904 0.000 . 2 . . . . . . . . 5396 1 334 . 1 1 43 43 ARG HB3 H 1 1.941 0.000 . 2 . . . . . . . . 5396 1 335 . 1 1 43 43 ARG HG2 H 1 1.321 0.000 . 2 . . . . . . . . 5396 1 336 . 1 1 43 43 ARG HG3 H 1 1.340 0.000 . 2 . . . . . . . . 5396 1 337 . 1 1 43 43 ARG HD2 H 1 2.714 0.000 . 2 . . . . . . . . 5396 1 338 . 1 1 43 43 ARG HD3 H 1 3.078 0.000 . 2 . . . . . . . . 5396 1 339 . 1 1 43 43 ARG HE H 1 9.220 0.002 . 1 . . . . . . . . 5396 1 340 . 1 1 43 43 ARG NE N 15 119.596 0.013 . 1 . . . . . . . . 5396 1 341 . 1 1 44 44 ARG N N 15 112.791 0.044 . 1 . . . . . . . . 5396 1 342 . 1 1 44 44 ARG H H 1 6.918 0.001 . 1 . . . . . . . . 5396 1 343 . 1 1 44 44 ARG HA H 1 3.890 0.001 . 1 . . . . . . . . 5396 1 344 . 1 1 44 44 ARG HB2 H 1 1.960 0.000 . 2 . . . . . . . . 5396 1 345 . 1 1 44 44 ARG HB3 H 1 1.919 0.002 . 2 . . . . . . . . 5396 1 346 . 1 1 44 44 ARG HG2 H 1 1.599 0.000 . 2 . . . . . . . . 5396 1 347 . 1 1 44 44 ARG HG3 H 1 1.600 0.000 . 2 . . . . . . . . 5396 1 348 . 1 1 44 44 ARG HE H 1 7.310 0.000 . 1 . . . . . . . . 5396 1 349 . 1 1 44 44 ARG NE N 15 118.400 0.000 . 1 . . . . . . . . 5396 1 350 . 1 1 45 45 THR N N 15 119.831 0.022 . 1 . . . . . . . . 5396 1 351 . 1 1 45 45 THR H H 1 7.488 0.003 . 1 . . . . . . . . 5396 1 352 . 1 1 45 45 THR HA H 1 3.405 0.001 . 1 . . . . . . . . 5396 1 353 . 1 1 45 45 THR HB H 1 3.785 0.000 . 1 . . . . . . . . 5396 1 354 . 1 1 45 45 THR HG21 H 1 0.691 0.000 . 1 . . . . . . . . 5396 1 355 . 1 1 45 45 THR HG22 H 1 0.691 0.000 . 1 . . . . . . . . 5396 1 356 . 1 1 45 45 THR HG23 H 1 0.691 0.000 . 1 . . . . . . . . 5396 1 357 . 1 1 45 45 THR HG1 H 1 6.181 0.003 . 1 . . . . . . . . 5396 1 358 . 1 1 46 46 TYR N N 15 121.990 0.021 . 1 . . . . . . . . 5396 1 359 . 1 1 46 46 TYR H H 1 8.350 0.002 . 1 . . . . . . . . 5396 1 360 . 1 1 46 46 TYR HA H 1 4.366 0.000 . 1 . . . . . . . . 5396 1 361 . 1 1 46 46 TYR HB3 H 1 2.851 0.001 . 1 . . . . . . . . 5396 1 362 . 1 1 46 46 TYR HB2 H 1 3.507 0.006 . 1 . . . . . . . . 5396 1 363 . 1 1 46 46 TYR HD1 H 1 7.025 0.001 . 3 . . . . . . . . 5396 1 364 . 1 1 47 47 GLU N N 15 110.744 0.042 . 1 . . . . . . . . 5396 1 365 . 1 1 47 47 GLU H H 1 7.321 0.001 . 1 . . . . . . . . 5396 1 366 . 1 1 47 47 GLU HA H 1 3.584 0.003 . 1 . . . . . . . . 5396 1 367 . 1 1 47 47 GLU HB2 H 1 2.074 0.000 . 1 . . . . . . . . 5396 1 368 . 1 1 47 47 GLU HB3 H 1 1.959 0.002 . 1 . . . . . . . . 5396 1 369 . 1 1 47 47 GLU HG2 H 1 2.229 0.000 . 2 . . . . . . . . 5396 1 370 . 1 1 47 47 GLU HG3 H 1 2.881 0.000 . 2 . . . . . . . . 5396 1 371 . 1 1 48 48 SER N N 15 116.309 0.027 . 1 . . . . . . . . 5396 1 372 . 1 1 48 48 SER H H 1 7.521 0.001 . 1 . . . . . . . . 5396 1 373 . 1 1 48 48 SER HA H 1 4.288 0.003 . 1 . . . . . . . . 5396 1 374 . 1 1 48 48 SER HB2 H 1 3.920 0.000 . 2 . . . . . . . . 5396 1 375 . 1 1 48 48 SER HB3 H 1 3.811 0.007 . 2 . . . . . . . . 5396 1 376 . 1 1 49 49 PHE N N 15 123.103 0.010 . 1 . . . . . . . . 5396 1 377 . 1 1 49 49 PHE H H 1 7.088 0.001 . 1 . . . . . . . . 5396 1 378 . 1 1 49 49 PHE HA H 1 4.793 0.000 . 1 . . . . . . . . 5396 1 379 . 1 1 49 49 PHE HB2 H 1 2.923 0.008 . 2 . . . . . . . . 5396 1 380 . 1 1 49 49 PHE HB3 H 1 2.969 0.000 . 2 . . . . . . . . 5396 1 381 . 1 1 49 49 PHE HD1 H 1 6.884 0.001 . 3 . . . . . . . . 5396 1 382 . 1 1 49 49 PHE HE1 H 1 6.335 0.001 . 3 . . . . . . . . 5396 1 383 . 1 1 49 49 PHE HZ H 1 6.660 0.000 . 1 . . . . . . . . 5396 1 384 . 1 1 50 50 PRO HA H 1 4.277 0.000 . 1 . . . . . . . . 5396 1 385 . 1 1 50 50 PRO HB2 H 1 2.400 0.000 . 2 . . . . . . . . 5396 1 386 . 1 1 50 50 PRO HB3 H 1 2.176 0.000 . 2 . . . . . . . . 5396 1 387 . 1 1 50 50 PRO HG2 H 1 1.981 0.000 . 2 . . . . . . . . 5396 1 388 . 1 1 50 50 PRO HD2 H 1 3.921 0.000 . 2 . . . . . . . . 5396 1 389 . 1 1 50 50 PRO HD3 H 1 4.234 0.000 . 2 . . . . . . . . 5396 1 390 . 1 1 51 51 LYS N N 15 116.528 0.037 . 1 . . . . . . . . 5396 1 391 . 1 1 51 51 LYS H H 1 7.337 0.001 . 1 . . . . . . . . 5396 1 392 . 1 1 51 51 LYS HA H 1 4.429 0.005 . 1 . . . . . . . . 5396 1 393 . 1 1 51 51 LYS HB2 H 1 1.605 0.004 . 2 . . . . . . . . 5396 1 394 . 1 1 51 51 LYS HB3 H 1 1.691 0.004 . 2 . . . . . . . . 5396 1 395 . 1 1 51 51 LYS HG2 H 1 1.330 0.000 . 2 . . . . . . . . 5396 1 396 . 1 1 51 51 LYS HG3 H 1 1.418 0.000 . 2 . . . . . . . . 5396 1 397 . 1 1 52 52 ARG N N 15 120.896 0.021 . 1 . . . . . . . . 5396 1 398 . 1 1 52 52 ARG H H 1 8.174 0.002 . 1 . . . . . . . . 5396 1 399 . 1 1 52 52 ARG HA H 1 4.371 0.000 . 1 . . . . . . . . 5396 1 400 . 1 1 52 52 ARG HB2 H 1 1.322 0.005 . 2 . . . . . . . . 5396 1 401 . 1 1 52 52 ARG HB3 H 1 1.418 0.000 . 2 . . . . . . . . 5396 1 402 . 1 1 52 52 ARG HG2 H 1 1.171 0.000 . 2 . . . . . . . . 5396 1 403 . 1 1 52 52 ARG HG3 H 1 1.037 0.000 . 2 . . . . . . . . 5396 1 404 . 1 1 52 52 ARG HD2 H 1 2.686 0.001 . 2 . . . . . . . . 5396 1 405 . 1 1 52 52 ARG HD3 H 1 2.176 0.008 . 2 . . . . . . . . 5396 1 406 . 1 1 52 52 ARG HE H 1 6.714 0.004 . 1 . . . . . . . . 5396 1 407 . 1 1 52 52 ARG NE N 15 118.518 0.017 . 1 . . . . . . . . 5396 1 408 . 1 1 53 53 PRO HA H 1 4.601 0.000 . 1 . . . . . . . . 5396 1 409 . 1 1 53 53 PRO HB2 H 1 2.063 0.010 . 2 . . . . . . . . 5396 1 410 . 1 1 53 53 PRO HB3 H 1 2.384 0.001 . 2 . . . . . . . . 5396 1 411 . 1 1 53 53 PRO HG2 H 1 1.772 0.000 . 2 . . . . . . . . 5396 1 412 . 1 1 53 53 PRO HG3 H 1 1.900 0.000 . 2 . . . . . . . . 5396 1 413 . 1 1 54 54 LEU N N 15 122.534 0.013 . 1 . . . . . . . . 5396 1 414 . 1 1 54 54 LEU H H 1 9.604 0.002 . 1 . . . . . . . . 5396 1 415 . 1 1 54 54 LEU HA H 1 4.497 0.000 . 1 . . . . . . . . 5396 1 416 . 1 1 54 54 LEU HB2 H 1 1.097 0.000 . 1 . . . . . . . . 5396 1 417 . 1 1 54 54 LEU HB3 H 1 1.403 0.000 . 1 . . . . . . . . 5396 1 418 . 1 1 54 54 LEU HG H 1 1.478 0.000 . 1 . . . . . . . . 5396 1 419 . 1 1 54 54 LEU HD11 H 1 0.326 0.000 . 1 . . . . . . . . 5396 1 420 . 1 1 54 54 LEU HD12 H 1 0.326 0.000 . 1 . . . . . . . . 5396 1 421 . 1 1 54 54 LEU HD13 H 1 0.326 0.000 . 1 . . . . . . . . 5396 1 422 . 1 1 54 54 LEU HD21 H 1 0.592 0.003 . 1 . . . . . . . . 5396 1 423 . 1 1 54 54 LEU HD22 H 1 0.592 0.003 . 1 . . . . . . . . 5396 1 424 . 1 1 54 54 LEU HD23 H 1 0.592 0.003 . 1 . . . . . . . . 5396 1 425 . 1 1 55 55 PRO HA H 1 4.530 0.004 . 1 . . . . . . . . 5396 1 426 . 1 1 55 55 PRO HB3 H 1 2.067 0.000 . 2 . . . . . . . . 5396 1 427 . 1 1 55 55 PRO HB2 H 1 2.202 0.000 . 2 . . . . . . . . 5396 1 428 . 1 1 56 56 GLU N N 15 113.688 0.017 . 1 . . . . . . . . 5396 1 429 . 1 1 56 56 GLU H H 1 9.143 0.001 . 1 . . . . . . . . 5396 1 430 . 1 1 56 56 GLU HA H 1 3.886 0.000 . 1 . . . . . . . . 5396 1 431 . 1 1 56 56 GLU HB2 H 1 2.237 0.000 . 1 . . . . . . . . 5396 1 432 . 1 1 56 56 GLU HB3 H 1 2.383 0.004 . 1 . . . . . . . . 5396 1 433 . 1 1 57 57 ARG N N 15 112.610 0.038 . 1 . . . . . . . . 5396 1 434 . 1 1 57 57 ARG H H 1 7.694 0.003 . 1 . . . . . . . . 5396 1 435 . 1 1 57 57 ARG HA H 1 4.637 0.003 . 1 . . . . . . . . 5396 1 436 . 1 1 57 57 ARG HB2 H 1 2.520 0.003 . 1 . . . . . . . . 5396 1 437 . 1 1 57 57 ARG HB3 H 1 1.871 0.007 . 1 . . . . . . . . 5396 1 438 . 1 1 57 57 ARG HG2 H 1 1.081 0.007 . 2 . . . . . . . . 5396 1 439 . 1 1 57 57 ARG HG3 H 1 1.420 0.002 . 2 . . . . . . . . 5396 1 440 . 1 1 57 57 ARG HD2 H 1 2.524 0.004 . 2 . . . . . . . . 5396 1 441 . 1 1 57 57 ARG HD3 H 1 3.015 0.002 . 2 . . . . . . . . 5396 1 442 . 1 1 57 57 ARG HE H 1 5.952 0.001 . 1 . . . . . . . . 5396 1 443 . 1 1 57 57 ARG NE N 15 117.698 0.004 . 1 . . . . . . . . 5396 1 444 . 1 1 58 58 THR N N 15 119.109 0.053 . 1 . . . . . . . . 5396 1 445 . 1 1 58 58 THR H H 1 8.374 0.005 . 1 . . . . . . . . 5396 1 446 . 1 1 58 58 THR HA H 1 4.376 0.003 . 1 . . . . . . . . 5396 1 447 . 1 1 58 58 THR HB H 1 4.094 0.000 . 1 . . . . . . . . 5396 1 448 . 1 1 58 58 THR HG21 H 1 1.112 0.001 . 1 . . . . . . . . 5396 1 449 . 1 1 58 58 THR HG22 H 1 1.112 0.001 . 1 . . . . . . . . 5396 1 450 . 1 1 58 58 THR HG23 H 1 1.112 0.001 . 1 . . . . . . . . 5396 1 451 . 1 1 59 59 ASN N N 15 127.341 0.050 . 1 . . . . . . . . 5396 1 452 . 1 1 59 59 ASN H H 1 9.735 0.002 . 1 . . . . . . . . 5396 1 453 . 1 1 59 59 ASN HA H 1 5.040 0.002 . 1 . . . . . . . . 5396 1 454 . 1 1 59 59 ASN HB3 H 1 2.155 0.000 . 1 . . . . . . . . 5396 1 455 . 1 1 59 59 ASN HB2 H 1 3.040 0.000 . 1 . . . . . . . . 5396 1 456 . 1 1 59 59 ASN HD21 H 1 7.996 0.003 . 2 . . . . . . . . 5396 1 457 . 1 1 59 59 ASN HD22 H 1 6.842 0.009 . 2 . . . . . . . . 5396 1 458 . 1 1 59 59 ASN ND2 N 15 111.488 0.014 . 1 . . . . . . . . 5396 1 459 . 1 1 60 60 VAL N N 15 126.578 0.019 . 1 . . . . . . . . 5396 1 460 . 1 1 60 60 VAL H H 1 9.138 0.002 . 1 . . . . . . . . 5396 1 461 . 1 1 60 60 VAL HA H 1 4.727 0.003 . 1 . . . . . . . . 5396 1 462 . 1 1 60 60 VAL HB H 1 1.711 0.013 . 1 . . . . . . . . 5396 1 463 . 1 1 60 60 VAL HG11 H 1 0.523 0.000 . 1 . . . . . . . . 5396 1 464 . 1 1 60 60 VAL HG12 H 1 0.523 0.000 . 1 . . . . . . . . 5396 1 465 . 1 1 60 60 VAL HG13 H 1 0.523 0.000 . 1 . . . . . . . . 5396 1 466 . 1 1 60 60 VAL HG21 H 1 0.293 0.000 . 1 . . . . . . . . 5396 1 467 . 1 1 60 60 VAL HG22 H 1 0.293 0.000 . 1 . . . . . . . . 5396 1 468 . 1 1 60 60 VAL HG23 H 1 0.293 0.000 . 1 . . . . . . . . 5396 1 469 . 1 1 61 61 VAL N N 15 126.412 0.048 . 1 . . . . . . . . 5396 1 470 . 1 1 61 61 VAL H H 1 8.579 0.001 . 1 . . . . . . . . 5396 1 471 . 1 1 61 61 VAL HA H 1 4.520 0.002 . 1 . . . . . . . . 5396 1 472 . 1 1 61 61 VAL HB H 1 1.296 0.000 . 1 . . . . . . . . 5396 1 473 . 1 1 61 61 VAL HG11 H 1 0.336 0.002 . 1 . . . . . . . . 5396 1 474 . 1 1 61 61 VAL HG12 H 1 0.336 0.002 . 1 . . . . . . . . 5396 1 475 . 1 1 61 61 VAL HG13 H 1 0.336 0.002 . 1 . . . . . . . . 5396 1 476 . 1 1 61 61 VAL HG21 H 1 -0.218 0.002 . 1 . . . . . . . . 5396 1 477 . 1 1 61 61 VAL HG22 H 1 -0.218 0.002 . 1 . . . . . . . . 5396 1 478 . 1 1 61 61 VAL HG23 H 1 -0.218 0.002 . 1 . . . . . . . . 5396 1 479 . 1 1 62 62 LEU N N 15 127.655 0.032 . 1 . . . . . . . . 5396 1 480 . 1 1 62 62 LEU H H 1 7.638 0.002 . 1 . . . . . . . . 5396 1 481 . 1 1 62 62 LEU HA H 1 4.474 0.001 . 1 . . . . . . . . 5396 1 482 . 1 1 62 62 LEU HB2 H 1 0.463 0.000 . 2 . . . . . . . . 5396 1 483 . 1 1 62 62 LEU HB3 H 1 0.494 0.000 . 2 . . . . . . . . 5396 1 484 . 1 1 62 62 LEU HG H 1 0.458 0.000 . 1 . . . . . . . . 5396 1 485 . 1 1 62 62 LEU HD11 H 1 -0.068 0.001 . 2 . . . . . . . . 5396 1 486 . 1 1 62 62 LEU HD12 H 1 -0.068 0.001 . 2 . . . . . . . . 5396 1 487 . 1 1 62 62 LEU HD13 H 1 -0.068 0.001 . 2 . . . . . . . . 5396 1 488 . 1 1 62 62 LEU HD21 H 1 0.224 0.001 . 2 . . . . . . . . 5396 1 489 . 1 1 62 62 LEU HD22 H 1 0.224 0.001 . 2 . . . . . . . . 5396 1 490 . 1 1 62 62 LEU HD23 H 1 0.224 0.001 . 2 . . . . . . . . 5396 1 491 . 1 1 63 63 THR N N 15 117.752 0.054 . 1 . . . . . . . . 5396 1 492 . 1 1 63 63 THR H H 1 8.076 0.005 . 1 . . . . . . . . 5396 1 493 . 1 1 63 63 THR HA H 1 5.094 0.000 . 1 . . . . . . . . 5396 1 494 . 1 1 63 63 THR HB H 1 3.672 0.000 . 1 . . . . . . . . 5396 1 495 . 1 1 63 63 THR HG21 H 1 0.942 0.000 . 1 . . . . . . . . 5396 1 496 . 1 1 63 63 THR HG22 H 1 0.942 0.000 . 1 . . . . . . . . 5396 1 497 . 1 1 63 63 THR HG23 H 1 0.942 0.000 . 1 . . . . . . . . 5396 1 498 . 1 1 64 64 HIS N N 15 127.720 0.015 . 1 . . . . . . . . 5396 1 499 . 1 1 64 64 HIS H H 1 10.536 0.003 . 1 . . . . . . . . 5396 1 500 . 1 1 64 64 HIS HA H 1 5.015 0.001 . 1 . . . . . . . . 5396 1 501 . 1 1 64 64 HIS HB2 H 1 3.164 0.000 . 2 . . . . . . . . 5396 1 502 . 1 1 64 64 HIS HB3 H 1 3.324 0.000 . 2 . . . . . . . . 5396 1 503 . 1 1 64 64 HIS HE1 H 1 7.670 0.000 . 1 . . . . . . . . 5396 1 504 . 1 1 64 64 HIS HD2 H 1 7.193 0.002 . 1 . . . . . . . . 5396 1 505 . 1 1 65 65 GLN N N 15 122.858 0.050 . 1 . . . . . . . . 5396 1 506 . 1 1 65 65 GLN H H 1 9.293 0.001 . 1 . . . . . . . . 5396 1 507 . 1 1 65 65 GLN HA H 1 4.190 0.004 . 1 . . . . . . . . 5396 1 508 . 1 1 65 65 GLN HB2 H 1 2.227 0.000 . 2 . . . . . . . . 5396 1 509 . 1 1 65 65 GLN HB3 H 1 2.271 0.000 . 2 . . . . . . . . 5396 1 510 . 1 1 65 65 GLN HG2 H 1 2.606 0.003 . 2 . . . . . . . . 5396 1 511 . 1 1 65 65 GLN HG3 H 1 2.160 0.000 . 2 . . . . . . . . 5396 1 512 . 1 1 65 65 GLN HE21 H 1 6.977 0.003 . 2 . . . . . . . . 5396 1 513 . 1 1 65 65 GLN HE22 H 1 8.383 0.005 . 2 . . . . . . . . 5396 1 514 . 1 1 65 65 GLN NE2 N 15 113.692 0.050 . 1 . . . . . . . . 5396 1 515 . 1 1 66 66 GLU N N 15 127.111 0.026 . 1 . . . . . . . . 5396 1 516 . 1 1 66 66 GLU H H 1 8.837 0.001 . 1 . . . . . . . . 5396 1 517 . 1 1 66 66 GLU HA H 1 3.422 0.001 . 1 . . . . . . . . 5396 1 518 . 1 1 66 66 GLU HB2 H 1 1.894 0.004 . 2 . . . . . . . . 5396 1 519 . 1 1 66 66 GLU HB3 H 1 2.011 0.000 . 2 . . . . . . . . 5396 1 520 . 1 1 66 66 GLU HG2 H 1 1.980 0.000 . 2 . . . . . . . . 5396 1 521 . 1 1 66 66 GLU HG3 H 1 2.230 0.000 . 2 . . . . . . . . 5396 1 522 . 1 1 67 67 ASP N N 15 116.634 0.011 . 1 . . . . . . . . 5396 1 523 . 1 1 67 67 ASP H H 1 8.534 0.002 . 1 . . . . . . . . 5396 1 524 . 1 1 67 67 ASP HA H 1 4.683 0.005 . 1 . . . . . . . . 5396 1 525 . 1 1 67 67 ASP HB2 H 1 2.697 0.003 . 2 . . . . . . . . 5396 1 526 . 1 1 67 67 ASP HB3 H 1 2.783 0.000 . 2 . . . . . . . . 5396 1 527 . 1 1 68 68 TYR N N 15 121.443 0.022 . 1 . . . . . . . . 5396 1 528 . 1 1 68 68 TYR H H 1 7.150 0.003 . 1 . . . . . . . . 5396 1 529 . 1 1 68 68 TYR HA H 1 4.079 0.000 . 1 . . . . . . . . 5396 1 530 . 1 1 68 68 TYR HB2 H 1 3.102 0.000 . 1 . . . . . . . . 5396 1 531 . 1 1 68 68 TYR HB3 H 1 2.697 0.000 . 1 . . . . . . . . 5396 1 532 . 1 1 68 68 TYR HD1 H 1 6.841 0.001 . 3 . . . . . . . . 5396 1 533 . 1 1 68 68 TYR HE1 H 1 6.693 0.001 . 3 . . . . . . . . 5396 1 534 . 1 1 69 69 GLN N N 15 126.671 0.051 . 1 . . . . . . . . 5396 1 535 . 1 1 69 69 GLN H H 1 7.761 0.001 . 1 . . . . . . . . 5396 1 536 . 1 1 69 69 GLN HA H 1 4.300 0.000 . 1 . . . . . . . . 5396 1 537 . 1 1 69 69 GLN HB2 H 1 1.773 0.002 . 1 . . . . . . . . 5396 1 538 . 1 1 69 69 GLN HB3 H 1 1.911 0.002 . 1 . . . . . . . . 5396 1 539 . 1 1 69 69 GLN HG2 H 1 2.303 0.004 . 2 . . . . . . . . 5396 1 540 . 1 1 69 69 GLN HG3 H 1 2.678 0.000 . 2 . . . . . . . . 5396 1 541 . 1 1 69 69 GLN HE21 H 1 6.752 0.001 . 2 . . . . . . . . 5396 1 542 . 1 1 69 69 GLN HE22 H 1 7.363 0.000 . 2 . . . . . . . . 5396 1 543 . 1 1 69 69 GLN NE2 N 15 112.847 0.011 . 1 . . . . . . . . 5396 1 544 . 1 1 70 70 ALA N N 15 128.011 0.046 . 1 . . . . . . . . 5396 1 545 . 1 1 70 70 ALA H H 1 8.452 0.001 . 1 . . . . . . . . 5396 1 546 . 1 1 70 70 ALA HA H 1 4.444 0.004 . 1 . . . . . . . . 5396 1 547 . 1 1 70 70 ALA HB1 H 1 1.191 0.000 . 1 . . . . . . . . 5396 1 548 . 1 1 70 70 ALA HB2 H 1 1.191 0.000 . 1 . . . . . . . . 5396 1 549 . 1 1 70 70 ALA HB3 H 1 1.191 0.000 . 1 . . . . . . . . 5396 1 550 . 1 1 71 71 GLN N N 15 122.515 0.008 . 1 . . . . . . . . 5396 1 551 . 1 1 71 71 GLN H H 1 8.562 0.001 . 1 . . . . . . . . 5396 1 552 . 1 1 71 71 GLN HA H 1 4.063 0.000 . 1 . . . . . . . . 5396 1 553 . 1 1 71 71 GLN HB2 H 1 2.071 0.003 . 2 . . . . . . . . 5396 1 554 . 1 1 71 71 GLN HB3 H 1 2.074 0.000 . 2 . . . . . . . . 5396 1 555 . 1 1 71 71 GLN HG2 H 1 2.379 0.004 . 2 . . . . . . . . 5396 1 556 . 1 1 71 71 GLN HG3 H 1 2.383 0.000 . 2 . . . . . . . . 5396 1 557 . 1 1 71 71 GLN HE21 H 1 6.790 0.000 . 2 . . . . . . . . 5396 1 558 . 1 1 71 71 GLN HE22 H 1 7.463 0.001 . 2 . . . . . . . . 5396 1 559 . 1 1 71 71 GLN NE2 N 15 111.545 0.054 . 1 . . . . . . . . 5396 1 560 . 1 1 72 72 GLY N N 15 112.021 0.011 . 1 . . . . . . . . 5396 1 561 . 1 1 72 72 GLY H H 1 8.851 0.002 . 1 . . . . . . . . 5396 1 562 . 1 1 72 72 GLY HA2 H 1 4.288 0.001 . 2 . . . . . . . . 5396 1 563 . 1 1 72 72 GLY HA3 H 1 3.702 0.002 . 2 . . . . . . . . 5396 1 564 . 1 1 73 73 ALA N N 15 123.103 0.011 . 1 . . . . . . . . 5396 1 565 . 1 1 73 73 ALA H H 1 7.908 0.002 . 1 . . . . . . . . 5396 1 566 . 1 1 73 73 ALA HA H 1 4.756 0.003 . 1 . . . . . . . . 5396 1 567 . 1 1 73 73 ALA HB1 H 1 1.188 0.005 . 1 . . . . . . . . 5396 1 568 . 1 1 73 73 ALA HB2 H 1 1.188 0.005 . 1 . . . . . . . . 5396 1 569 . 1 1 73 73 ALA HB3 H 1 1.188 0.005 . 1 . . . . . . . . 5396 1 570 . 1 1 74 74 VAL N N 15 123.126 0.027 . 1 . . . . . . . . 5396 1 571 . 1 1 74 74 VAL H H 1 8.803 0.006 . 1 . . . . . . . . 5396 1 572 . 1 1 74 74 VAL HA H 1 3.922 0.003 . 1 . . . . . . . . 5396 1 573 . 1 1 74 74 VAL HB H 1 1.672 0.007 . 1 . . . . . . . . 5396 1 574 . 1 1 74 74 VAL HG11 H 1 0.386 0.002 . 1 . . . . . . . . 5396 1 575 . 1 1 74 74 VAL HG12 H 1 0.386 0.002 . 1 . . . . . . . . 5396 1 576 . 1 1 74 74 VAL HG13 H 1 0.386 0.002 . 1 . . . . . . . . 5396 1 577 . 1 1 74 74 VAL HG21 H 1 0.588 0.000 . 1 . . . . . . . . 5396 1 578 . 1 1 74 74 VAL HG22 H 1 0.588 0.000 . 1 . . . . . . . . 5396 1 579 . 1 1 74 74 VAL HG23 H 1 0.588 0.000 . 1 . . . . . . . . 5396 1 580 . 1 1 75 75 VAL N N 15 127.944 0.004 . 1 . . . . . . . . 5396 1 581 . 1 1 75 75 VAL H H 1 8.330 0.003 . 1 . . . . . . . . 5396 1 582 . 1 1 75 75 VAL HA H 1 4.413 0.004 . 1 . . . . . . . . 5396 1 583 . 1 1 75 75 VAL HB H 1 1.945 0.006 . 1 . . . . . . . . 5396 1 584 . 1 1 75 75 VAL HG11 H 1 0.742 0.004 . 1 . . . . . . . . 5396 1 585 . 1 1 75 75 VAL HG12 H 1 0.742 0.004 . 1 . . . . . . . . 5396 1 586 . 1 1 75 75 VAL HG13 H 1 0.742 0.004 . 1 . . . . . . . . 5396 1 587 . 1 1 75 75 VAL HG21 H 1 0.875 0.001 . 1 . . . . . . . . 5396 1 588 . 1 1 75 75 VAL HG22 H 1 0.875 0.001 . 1 . . . . . . . . 5396 1 589 . 1 1 75 75 VAL HG23 H 1 0.875 0.001 . 1 . . . . . . . . 5396 1 590 . 1 1 76 76 VAL N N 15 120.385 0.020 . 1 . . . . . . . . 5396 1 591 . 1 1 76 76 VAL H H 1 8.571 0.003 . 1 . . . . . . . . 5396 1 592 . 1 1 76 76 VAL HA H 1 4.365 0.002 . 1 . . . . . . . . 5396 1 593 . 1 1 76 76 VAL HB H 1 2.122 0.006 . 1 . . . . . . . . 5396 1 594 . 1 1 76 76 VAL HG11 H 1 0.452 0.002 . 1 . . . . . . . . 5396 1 595 . 1 1 76 76 VAL HG12 H 1 0.452 0.002 . 1 . . . . . . . . 5396 1 596 . 1 1 76 76 VAL HG13 H 1 0.452 0.002 . 1 . . . . . . . . 5396 1 597 . 1 1 76 76 VAL HG21 H 1 0.626 0.002 . 1 . . . . . . . . 5396 1 598 . 1 1 76 76 VAL HG22 H 1 0.626 0.002 . 1 . . . . . . . . 5396 1 599 . 1 1 76 76 VAL HG23 H 1 0.626 0.002 . 1 . . . . . . . . 5396 1 600 . 1 1 77 77 HIS N N 15 113.377 0.006 . 1 . . . . . . . . 5396 1 601 . 1 1 77 77 HIS H H 1 8.651 0.001 . 1 . . . . . . . . 5396 1 602 . 1 1 77 77 HIS HA H 1 5.822 0.001 . 1 . . . . . . . . 5396 1 603 . 1 1 77 77 HIS HB2 H 1 3.129 0.001 . 1 . . . . . . . . 5396 1 604 . 1 1 77 77 HIS HB3 H 1 3.692 0.000 . 1 . . . . . . . . 5396 1 605 . 1 1 77 77 HIS HE1 H 1 8.401 0.000 . 1 . . . . . . . . 5396 1 606 . 1 1 77 77 HIS HD2 H 1 7.310 0.000 . 1 . . . . . . . . 5396 1 607 . 1 1 78 78 ASP N N 15 113.980 0.027 . 1 . . . . . . . . 5396 1 608 . 1 1 78 78 ASP H H 1 7.435 0.002 . 1 . . . . . . . . 5396 1 609 . 1 1 78 78 ASP HA H 1 4.885 0.000 . 1 . . . . . . . . 5396 1 610 . 1 1 78 78 ASP HB2 H 1 3.048 0.004 . 2 . . . . . . . . 5396 1 611 . 1 1 78 78 ASP HB3 H 1 3.195 0.007 . 2 . . . . . . . . 5396 1 612 . 1 1 79 79 VAL N N 15 118.526 0.019 . 1 . . . . . . . . 5396 1 613 . 1 1 79 79 VAL H H 1 8.438 0.001 . 1 . . . . . . . . 5396 1 614 . 1 1 79 79 VAL HA H 1 3.365 0.000 . 1 . . . . . . . . 5396 1 615 . 1 1 79 79 VAL HB H 1 1.836 0.000 . 1 . . . . . . . . 5396 1 616 . 1 1 79 79 VAL HG11 H 1 0.545 0.000 . 2 . . . . . . . . 5396 1 617 . 1 1 79 79 VAL HG12 H 1 0.545 0.000 . 2 . . . . . . . . 5396 1 618 . 1 1 79 79 VAL HG13 H 1 0.545 0.000 . 2 . . . . . . . . 5396 1 619 . 1 1 79 79 VAL HG21 H 1 0.627 0.000 . 2 . . . . . . . . 5396 1 620 . 1 1 79 79 VAL HG22 H 1 0.627 0.000 . 2 . . . . . . . . 5396 1 621 . 1 1 79 79 VAL HG23 H 1 0.627 0.000 . 2 . . . . . . . . 5396 1 622 . 1 1 80 80 ALA N N 15 122.897 0.023 . 1 . . . . . . . . 5396 1 623 . 1 1 80 80 ALA H H 1 8.337 0.001 . 1 . . . . . . . . 5396 1 624 . 1 1 80 80 ALA HA H 1 4.333 0.000 . 1 . . . . . . . . 5396 1 625 . 1 1 80 80 ALA HB1 H 1 1.536 0.000 . 1 . . . . . . . . 5396 1 626 . 1 1 80 80 ALA HB2 H 1 1.536 0.000 . 1 . . . . . . . . 5396 1 627 . 1 1 80 80 ALA HB3 H 1 1.536 0.000 . 1 . . . . . . . . 5396 1 628 . 1 1 81 81 ALA N N 15 120.896 0.051 . 1 . . . . . . . . 5396 1 629 . 1 1 81 81 ALA H H 1 8.381 0.003 . 1 . . . . . . . . 5396 1 630 . 1 1 81 81 ALA HA H 1 4.309 0.005 . 1 . . . . . . . . 5396 1 631 . 1 1 81 81 ALA HB1 H 1 1.652 0.002 . 1 . . . . . . . . 5396 1 632 . 1 1 81 81 ALA HB2 H 1 1.652 0.002 . 1 . . . . . . . . 5396 1 633 . 1 1 81 81 ALA HB3 H 1 1.652 0.002 . 1 . . . . . . . . 5396 1 634 . 1 1 82 82 VAL N N 15 120.087 0.050 . 1 . . . . . . . . 5396 1 635 . 1 1 82 82 VAL H H 1 7.733 0.002 . 1 . . . . . . . . 5396 1 636 . 1 1 82 82 VAL HA H 1 3.454 0.004 . 1 . . . . . . . . 5396 1 637 . 1 1 82 82 VAL HB H 1 2.481 0.003 . 1 . . . . . . . . 5396 1 638 . 1 1 82 82 VAL HG11 H 1 0.662 0.004 . 1 . . . . . . . . 5396 1 639 . 1 1 82 82 VAL HG12 H 1 0.662 0.004 . 1 . . . . . . . . 5396 1 640 . 1 1 82 82 VAL HG13 H 1 0.662 0.004 . 1 . . . . . . . . 5396 1 641 . 1 1 82 82 VAL HG21 H 1 1.007 0.000 . 1 . . . . . . . . 5396 1 642 . 1 1 82 82 VAL HG22 H 1 1.007 0.000 . 1 . . . . . . . . 5396 1 643 . 1 1 82 82 VAL HG23 H 1 1.007 0.000 . 1 . . . . . . . . 5396 1 644 . 1 1 83 83 PHE N N 15 117.734 0.020 . 1 . . . . . . . . 5396 1 645 . 1 1 83 83 PHE H H 1 7.535 0.003 . 1 . . . . . . . . 5396 1 646 . 1 1 83 83 PHE HA H 1 4.478 0.000 . 1 . . . . . . . . 5396 1 647 . 1 1 83 83 PHE HB2 H 1 3.008 0.000 . 1 . . . . . . . . 5396 1 648 . 1 1 83 83 PHE HB3 H 1 3.347 0.000 . 1 . . . . . . . . 5396 1 649 . 1 1 83 83 PHE HD1 H 1 7.377 0.002 . 3 . . . . . . . . 5396 1 650 . 1 1 83 83 PHE HE1 H 1 7.427 0.001 . 3 . . . . . . . . 5396 1 651 . 1 1 84 84 ALA N N 15 122.541 0.011 . 1 . . . . . . . . 5396 1 652 . 1 1 84 84 ALA H H 1 8.561 0.001 . 1 . . . . . . . . 5396 1 653 . 1 1 84 84 ALA HA H 1 4.230 0.005 . 1 . . . . . . . . 5396 1 654 . 1 1 84 84 ALA HB1 H 1 1.572 0.005 . 1 . . . . . . . . 5396 1 655 . 1 1 84 84 ALA HB2 H 1 1.572 0.005 . 1 . . . . . . . . 5396 1 656 . 1 1 84 84 ALA HB3 H 1 1.572 0.005 . 1 . . . . . . . . 5396 1 657 . 1 1 85 85 TYR N N 15 120.163 0.037 . 1 . . . . . . . . 5396 1 658 . 1 1 85 85 TYR H H 1 7.865 0.001 . 1 . . . . . . . . 5396 1 659 . 1 1 85 85 TYR HA H 1 4.114 0.000 . 1 . . . . . . . . 5396 1 660 . 1 1 85 85 TYR HB3 H 1 3.166 0.005 . 1 . . . . . . . . 5396 1 661 . 1 1 85 85 TYR HB2 H 1 3.241 0.000 . 1 . . . . . . . . 5396 1 662 . 1 1 85 85 TYR HD1 H 1 6.967 0.001 . 3 . . . . . . . . 5396 1 663 . 1 1 85 85 TYR HE1 H 1 6.537 0.001 . 3 . . . . . . . . 5396 1 664 . 1 1 86 86 ALA N N 15 122.803 0.019 . 1 . . . . . . . . 5396 1 665 . 1 1 86 86 ALA H H 1 8.783 0.002 . 1 . . . . . . . . 5396 1 666 . 1 1 86 86 ALA HA H 1 3.946 0.000 . 1 . . . . . . . . 5396 1 667 . 1 1 86 86 ALA HB1 H 1 1.717 0.000 . 1 . . . . . . . . 5396 1 668 . 1 1 86 86 ALA HB2 H 1 1.717 0.000 . 1 . . . . . . . . 5396 1 669 . 1 1 86 86 ALA HB3 H 1 1.717 0.000 . 1 . . . . . . . . 5396 1 670 . 1 1 87 87 LYS N N 15 117.731 0.022 . 1 . . . . . . . . 5396 1 671 . 1 1 87 87 LYS H H 1 8.138 0.003 . 1 . . . . . . . . 5396 1 672 . 1 1 87 87 LYS HA H 1 4.071 0.000 . 1 . . . . . . . . 5396 1 673 . 1 1 87 87 LYS HB2 H 1 1.996 0.000 . 2 . . . . . . . . 5396 1 674 . 1 1 87 87 LYS HB3 H 1 1.979 0.000 . 2 . . . . . . . . 5396 1 675 . 1 1 87 87 LYS HG2 H 1 1.715 0.003 . 2 . . . . . . . . 5396 1 676 . 1 1 87 87 LYS HG3 H 1 1.700 0.000 . 2 . . . . . . . . 5396 1 677 . 1 1 88 88 GLN N N 15 114.762 0.025 . 1 . . . . . . . . 5396 1 678 . 1 1 88 88 GLN H H 1 7.250 0.002 . 1 . . . . . . . . 5396 1 679 . 1 1 88 88 GLN HA H 1 4.084 0.003 . 1 . . . . . . . . 5396 1 680 . 1 1 88 88 GLN HB2 H 1 1.855 0.000 . 2 . . . . . . . . 5396 1 681 . 1 1 88 88 GLN HB3 H 1 1.845 0.000 . 2 . . . . . . . . 5396 1 682 . 1 1 88 88 GLN HG2 H 1 2.301 0.006 . 2 . . . . . . . . 5396 1 683 . 1 1 88 88 GLN HG3 H 1 2.448 0.000 . 2 . . . . . . . . 5396 1 684 . 1 1 88 88 GLN HE21 H 1 6.803 0.000 . 2 . . . . . . . . 5396 1 685 . 1 1 88 88 GLN HE22 H 1 7.274 0.001 . 2 . . . . . . . . 5396 1 686 . 1 1 88 88 GLN NE2 N 15 111.483 0.011 . 1 . . . . . . . . 5396 1 687 . 1 1 89 89 HIS N N 15 117.710 0.008 . 1 . . . . . . . . 5396 1 688 . 1 1 89 89 HIS H H 1 7.506 0.003 . 1 . . . . . . . . 5396 1 689 . 1 1 89 89 HIS HA H 1 4.792 0.002 . 1 . . . . . . . . 5396 1 690 . 1 1 89 89 HIS HB2 H 1 2.681 0.000 . 1 . . . . . . . . 5396 1 691 . 1 1 89 89 HIS HB3 H 1 3.451 0.000 . 1 . . . . . . . . 5396 1 692 . 1 1 89 89 HIS HE1 H 1 8.270 0.000 . 1 . . . . . . . . 5396 1 693 . 1 1 89 89 HIS HD2 H 1 6.541 0.001 . 1 . . . . . . . . 5396 1 694 . 1 1 90 90 PRO HB2 H 1 2.087 0.000 . 2 . . . . . . . . 5396 1 695 . 1 1 90 90 PRO HB3 H 1 2.228 0.000 . 2 . . . . . . . . 5396 1 696 . 1 1 90 90 PRO HG2 H 1 1.874 0.000 . 2 . . . . . . . . 5396 1 697 . 1 1 90 90 PRO HG3 H 1 1.989 0.000 . 2 . . . . . . . . 5396 1 698 . 1 1 90 90 PRO HD2 H 1 3.309 0.000 . 2 . . . . . . . . 5396 1 699 . 1 1 90 90 PRO HD3 H 1 3.485 0.000 . 2 . . . . . . . . 5396 1 700 . 1 1 91 91 ASP N N 15 116.831 0.019 . 1 . . . . . . . . 5396 1 701 . 1 1 91 91 ASP H H 1 8.874 0.001 . 1 . . . . . . . . 5396 1 702 . 1 1 91 91 ASP HA H 1 4.530 0.001 . 1 . . . . . . . . 5396 1 703 . 1 1 91 91 ASP HB2 H 1 2.730 0.000 . 2 . . . . . . . . 5396 1 704 . 1 1 91 91 ASP HB3 H 1 2.724 0.000 . 2 . . . . . . . . 5396 1 705 . 1 1 92 92 GLN N N 15 119.266 0.029 . 1 . . . . . . . . 5396 1 706 . 1 1 92 92 GLN H H 1 7.805 0.002 . 1 . . . . . . . . 5396 1 707 . 1 1 92 92 GLN HA H 1 4.861 0.003 . 1 . . . . . . . . 5396 1 708 . 1 1 92 92 GLN HB2 H 1 2.217 0.001 . 1 . . . . . . . . 5396 1 709 . 1 1 92 92 GLN HB3 H 1 2.008 0.004 . 1 . . . . . . . . 5396 1 710 . 1 1 92 92 GLN HG2 H 1 2.364 0.003 . 2 . . . . . . . . 5396 1 711 . 1 1 92 92 GLN HG3 H 1 2.211 0.000 . 2 . . . . . . . . 5396 1 712 . 1 1 92 92 GLN HE21 H 1 6.163 0.002 . 2 . . . . . . . . 5396 1 713 . 1 1 92 92 GLN HE22 H 1 6.934 0.000 . 2 . . . . . . . . 5396 1 714 . 1 1 92 92 GLN NE2 N 15 108.296 0.048 . 1 . . . . . . . . 5396 1 715 . 1 1 93 93 GLU N N 15 121.996 0.008 . 1 . . . . . . . . 5396 1 716 . 1 1 93 93 GLU H H 1 8.334 0.001 . 1 . . . . . . . . 5396 1 717 . 1 1 93 93 GLU HA H 1 4.362 0.003 . 1 . . . . . . . . 5396 1 718 . 1 1 93 93 GLU HB2 H 1 1.804 0.002 . 1 . . . . . . . . 5396 1 719 . 1 1 93 93 GLU HB3 H 1 2.035 0.000 . 1 . . . . . . . . 5396 1 720 . 1 1 93 93 GLU HG2 H 1 2.352 0.002 . 2 . . . . . . . . 5396 1 721 . 1 1 93 93 GLU HG3 H 1 2.360 0.000 . 2 . . . . . . . . 5396 1 722 . 1 1 94 94 LEU N N 15 123.394 0.015 . 1 . . . . . . . . 5396 1 723 . 1 1 94 94 LEU H H 1 8.468 0.000 . 1 . . . . . . . . 5396 1 724 . 1 1 94 94 LEU HA H 1 4.914 0.004 . 1 . . . . . . . . 5396 1 725 . 1 1 94 94 LEU HB2 H 1 1.523 0.002 . 2 . . . . . . . . 5396 1 726 . 1 1 94 94 LEU HB3 H 1 1.700 0.000 . 2 . . . . . . . . 5396 1 727 . 1 1 94 94 LEU HG H 1 1.416 0.000 . 1 . . . . . . . . 5396 1 728 . 1 1 94 94 LEU HD11 H 1 0.761 0.000 . 2 . . . . . . . . 5396 1 729 . 1 1 94 94 LEU HD12 H 1 0.761 0.000 . 2 . . . . . . . . 5396 1 730 . 1 1 94 94 LEU HD13 H 1 0.761 0.000 . 2 . . . . . . . . 5396 1 731 . 1 1 94 94 LEU HD21 H 1 0.764 0.001 . 2 . . . . . . . . 5396 1 732 . 1 1 94 94 LEU HD22 H 1 0.764 0.001 . 2 . . . . . . . . 5396 1 733 . 1 1 94 94 LEU HD23 H 1 0.764 0.001 . 2 . . . . . . . . 5396 1 734 . 1 1 95 95 VAL N N 15 127.124 0.004 . 1 . . . . . . . . 5396 1 735 . 1 1 95 95 VAL H H 1 9.432 0.003 . 1 . . . . . . . . 5396 1 736 . 1 1 95 95 VAL HA H 1 4.789 0.001 . 1 . . . . . . . . 5396 1 737 . 1 1 95 95 VAL HB H 1 1.909 0.003 . 1 . . . . . . . . 5396 1 738 . 1 1 95 95 VAL HG11 H 1 0.895 0.002 . 2 . . . . . . . . 5396 1 739 . 1 1 95 95 VAL HG12 H 1 0.895 0.002 . 2 . . . . . . . . 5396 1 740 . 1 1 95 95 VAL HG13 H 1 0.895 0.002 . 2 . . . . . . . . 5396 1 741 . 1 1 95 95 VAL HG21 H 1 0.903 0.000 . 2 . . . . . . . . 5396 1 742 . 1 1 95 95 VAL HG22 H 1 0.903 0.000 . 2 . . . . . . . . 5396 1 743 . 1 1 95 95 VAL HG23 H 1 0.903 0.000 . 2 . . . . . . . . 5396 1 744 . 1 1 96 96 ILE N N 15 127.994 0.029 . 1 . . . . . . . . 5396 1 745 . 1 1 96 96 ILE H H 1 9.718 0.004 . 1 . . . . . . . . 5396 1 746 . 1 1 96 96 ILE HA H 1 4.317 0.001 . 1 . . . . . . . . 5396 1 747 . 1 1 96 96 ILE HB H 1 2.609 0.001 . 1 . . . . . . . . 5396 1 748 . 1 1 96 96 ILE HG12 H 1 1.428 0.000 . 2 . . . . . . . . 5396 1 749 . 1 1 96 96 ILE HG13 H 1 0.903 0.005 . 2 . . . . . . . . 5396 1 750 . 1 1 96 96 ILE HG21 H 1 0.450 0.000 . 1 . . . . . . . . 5396 1 751 . 1 1 96 96 ILE HG22 H 1 0.450 0.000 . 1 . . . . . . . . 5396 1 752 . 1 1 96 96 ILE HG23 H 1 0.450 0.000 . 1 . . . . . . . . 5396 1 753 . 1 1 96 96 ILE HD11 H 1 -0.143 0.002 . 1 . . . . . . . . 5396 1 754 . 1 1 96 96 ILE HD12 H 1 -0.143 0.002 . 1 . . . . . . . . 5396 1 755 . 1 1 96 96 ILE HD13 H 1 -0.143 0.002 . 1 . . . . . . . . 5396 1 756 . 1 1 97 97 ALA N N 15 128.826 0.050 . 1 . . . . . . . . 5396 1 757 . 1 1 97 97 ALA H H 1 9.129 0.001 . 1 . . . . . . . . 5396 1 758 . 1 1 97 97 ALA HA H 1 5.576 0.002 . 1 . . . . . . . . 5396 1 759 . 1 1 97 97 ALA HB1 H 1 1.689 0.002 . 1 . . . . . . . . 5396 1 760 . 1 1 97 97 ALA HB2 H 1 1.689 0.002 . 1 . . . . . . . . 5396 1 761 . 1 1 97 97 ALA HB3 H 1 1.689 0.002 . 1 . . . . . . . . 5396 1 762 . 1 1 98 98 GLY N N 15 100.999 0.028 . 1 . . . . . . . . 5396 1 763 . 1 1 98 98 GLY H H 1 5.860 0.003 . 1 . . . . . . . . 5396 1 764 . 1 1 98 98 GLY HA2 H 1 4.158 0.000 . 2 . . . . . . . . 5396 1 765 . 1 1 98 98 GLY HA3 H 1 2.001 0.001 . 2 . . . . . . . . 5396 1 766 . 1 1 99 99 GLY N N 15 110.968 0.020 . 1 . . . . . . . . 5396 1 767 . 1 1 99 99 GLY H H 1 7.833 0.002 . 1 . . . . . . . . 5396 1 768 . 1 1 99 99 GLY HA2 H 1 3.442 0.005 . 2 . . . . . . . . 5396 1 769 . 1 1 99 99 GLY HA3 H 1 3.842 0.000 . 2 . . . . . . . . 5396 1 770 . 1 1 100 100 ALA N N 15 122.585 0.014 . 1 . . . . . . . . 5396 1 771 . 1 1 100 100 ALA H H 1 6.789 0.001 . 1 . . . . . . . . 5396 1 772 . 1 1 100 100 ALA HA H 1 3.985 0.000 . 1 . . . . . . . . 5396 1 773 . 1 1 100 100 ALA HB1 H 1 1.487 0.004 . 1 . . . . . . . . 5396 1 774 . 1 1 100 100 ALA HB2 H 1 1.487 0.004 . 1 . . . . . . . . 5396 1 775 . 1 1 100 100 ALA HB3 H 1 1.487 0.004 . 1 . . . . . . . . 5396 1 776 . 1 1 101 101 GLN N N 15 120.429 0.028 . 1 . . . . . . . . 5396 1 777 . 1 1 101 101 GLN H H 1 9.731 0.001 . 1 . . . . . . . . 5396 1 778 . 1 1 101 101 GLN HA H 1 4.056 0.002 . 1 . . . . . . . . 5396 1 779 . 1 1 101 101 GLN HB2 H 1 2.338 0.002 . 1 . . . . . . . . 5396 1 780 . 1 1 101 101 GLN HB3 H 1 2.621 0.001 . 1 . . . . . . . . 5396 1 781 . 1 1 101 101 GLN HG2 H 1 2.424 0.000 . 2 . . . . . . . . 5396 1 782 . 1 1 101 101 GLN HG3 H 1 3.073 0.000 . 2 . . . . . . . . 5396 1 783 . 1 1 101 101 GLN HE21 H 1 6.907 0.000 . 2 . . . . . . . . 5396 1 784 . 1 1 101 101 GLN HE22 H 1 7.416 0.001 . 2 . . . . . . . . 5396 1 785 . 1 1 101 101 GLN NE2 N 15 110.162 0.026 . 1 . . . . . . . . 5396 1 786 . 1 1 102 102 ILE N N 15 125.196 0.053 . 1 . . . . . . . . 5396 1 787 . 1 1 102 102 ILE H H 1 7.222 0.005 . 1 . . . . . . . . 5396 1 788 . 1 1 102 102 ILE HA H 1 3.749 0.000 . 1 . . . . . . . . 5396 1 789 . 1 1 102 102 ILE HB H 1 1.401 0.011 . 1 . . . . . . . . 5396 1 790 . 1 1 102 102 ILE HG12 H 1 1.420 0.002 . 2 . . . . . . . . 5396 1 791 . 1 1 102 102 ILE HG13 H 1 0.689 0.002 . 2 . . . . . . . . 5396 1 792 . 1 1 102 102 ILE HG21 H 1 0.464 0.003 . 1 . . . . . . . . 5396 1 793 . 1 1 102 102 ILE HG22 H 1 0.464 0.003 . 1 . . . . . . . . 5396 1 794 . 1 1 102 102 ILE HG23 H 1 0.464 0.003 . 1 . . . . . . . . 5396 1 795 . 1 1 102 102 ILE HD11 H 1 0.085 0.001 . 1 . . . . . . . . 5396 1 796 . 1 1 102 102 ILE HD12 H 1 0.085 0.001 . 1 . . . . . . . . 5396 1 797 . 1 1 102 102 ILE HD13 H 1 0.085 0.001 . 1 . . . . . . . . 5396 1 798 . 1 1 103 103 PHE N N 15 120.957 0.021 . 1 . . . . . . . . 5396 1 799 . 1 1 103 103 PHE H H 1 8.445 0.003 . 1 . . . . . . . . 5396 1 800 . 1 1 103 103 PHE HA H 1 4.118 0.001 . 1 . . . . . . . . 5396 1 801 . 1 1 103 103 PHE HB2 H 1 2.724 0.000 . 1 . . . . . . . . 5396 1 802 . 1 1 103 103 PHE HB3 H 1 2.528 0.002 . 1 . . . . . . . . 5396 1 803 . 1 1 103 103 PHE HD1 H 1 5.839 0.000 . 3 . . . . . . . . 5396 1 804 . 1 1 103 103 PHE HE1 H 1 6.879 0.004 . 3 . . . . . . . . 5396 1 805 . 1 1 103 103 PHE HZ H 1 7.548 0.005 . 1 . . . . . . . . 5396 1 806 . 1 1 104 104 THR N N 15 114.778 0.027 . 1 . . . . . . . . 5396 1 807 . 1 1 104 104 THR H H 1 8.197 0.002 . 1 . . . . . . . . 5396 1 808 . 1 1 104 104 THR HA H 1 3.764 0.000 . 1 . . . . . . . . 5396 1 809 . 1 1 104 104 THR HB H 1 4.531 0.000 . 1 . . . . . . . . 5396 1 810 . 1 1 104 104 THR HG21 H 1 1.266 0.010 . 1 . . . . . . . . 5396 1 811 . 1 1 104 104 THR HG22 H 1 1.266 0.010 . 1 . . . . . . . . 5396 1 812 . 1 1 104 104 THR HG23 H 1 1.266 0.010 . 1 . . . . . . . . 5396 1 813 . 1 1 105 105 ALA N N 15 122.878 0.053 . 1 . . . . . . . . 5396 1 814 . 1 1 105 105 ALA H H 1 7.716 0.003 . 1 . . . . . . . . 5396 1 815 . 1 1 105 105 ALA HA H 1 4.117 0.000 . 1 . . . . . . . . 5396 1 816 . 1 1 105 105 ALA HB1 H 1 1.352 0.001 . 1 . . . . . . . . 5396 1 817 . 1 1 105 105 ALA HB2 H 1 1.352 0.001 . 1 . . . . . . . . 5396 1 818 . 1 1 105 105 ALA HB3 H 1 1.352 0.001 . 1 . . . . . . . . 5396 1 819 . 1 1 106 106 PHE N N 15 112.592 0.017 . 1 . . . . . . . . 5396 1 820 . 1 1 106 106 PHE H H 1 7.544 0.005 . 1 . . . . . . . . 5396 1 821 . 1 1 106 106 PHE HA H 1 4.915 0.000 . 1 . . . . . . . . 5396 1 822 . 1 1 106 106 PHE HB2 H 1 2.972 0.002 . 1 . . . . . . . . 5396 1 823 . 1 1 106 106 PHE HB3 H 1 3.863 0.001 . 1 . . . . . . . . 5396 1 824 . 1 1 106 106 PHE HD1 H 1 7.611 0.001 . 3 . . . . . . . . 5396 1 825 . 1 1 106 106 PHE HE1 H 1 6.684 0.001 . 3 . . . . . . . . 5396 1 826 . 1 1 106 106 PHE HZ H 1 6.771 0.000 . 1 . . . . . . . . 5396 1 827 . 1 1 107 107 LYS N N 15 120.401 0.006 . 1 . . . . . . . . 5396 1 828 . 1 1 107 107 LYS H H 1 7.520 0.003 . 1 . . . . . . . . 5396 1 829 . 1 1 107 107 LYS HA H 1 4.070 0.000 . 1 . . . . . . . . 5396 1 830 . 1 1 107 107 LYS HB2 H 1 1.969 0.006 . 2 . . . . . . . . 5396 1 831 . 1 1 107 107 LYS HB3 H 1 2.104 0.001 . 2 . . . . . . . . 5396 1 832 . 1 1 107 107 LYS HG2 H 1 1.635 0.000 . 2 . . . . . . . . 5396 1 833 . 1 1 107 107 LYS HG3 H 1 1.365 0.000 . 2 . . . . . . . . 5396 1 834 . 1 1 107 107 LYS HD2 H 1 1.752 0.000 . 2 . . . . . . . . 5396 1 835 . 1 1 108 108 ASP N N 15 118.285 0.037 . 1 . . . . . . . . 5396 1 836 . 1 1 108 108 ASP H H 1 8.589 0.001 . 1 . . . . . . . . 5396 1 837 . 1 1 108 108 ASP HA H 1 4.808 0.004 . 1 . . . . . . . . 5396 1 838 . 1 1 108 108 ASP HB2 H 1 2.540 0.001 . 1 . . . . . . . . 5396 1 839 . 1 1 108 108 ASP HB3 H 1 2.822 0.002 . 1 . . . . . . . . 5396 1 840 . 1 1 109 109 ASP N N 15 118.222 0.014 . 1 . . . . . . . . 5396 1 841 . 1 1 109 109 ASP H H 1 7.983 0.001 . 1 . . . . . . . . 5396 1 842 . 1 1 109 109 ASP HA H 1 4.925 0.003 . 1 . . . . . . . . 5396 1 843 . 1 1 109 109 ASP HB2 H 1 2.657 0.000 . 1 . . . . . . . . 5396 1 844 . 1 1 109 109 ASP HB3 H 1 3.121 0.000 . 1 . . . . . . . . 5396 1 845 . 1 1 110 110 VAL N N 15 117.100 0.053 . 1 . . . . . . . . 5396 1 846 . 1 1 110 110 VAL H H 1 6.977 0.001 . 1 . . . . . . . . 5396 1 847 . 1 1 110 110 VAL HA H 1 3.921 0.004 . 1 . . . . . . . . 5396 1 848 . 1 1 110 110 VAL HB H 1 1.289 0.000 . 1 . . . . . . . . 5396 1 849 . 1 1 110 110 VAL HG21 H 1 0.389 0.007 . 1 . . . . . . . . 5396 1 850 . 1 1 110 110 VAL HG22 H 1 0.389 0.007 . 1 . . . . . . . . 5396 1 851 . 1 1 110 110 VAL HG23 H 1 0.389 0.007 . 1 . . . . . . . . 5396 1 852 . 1 1 110 110 VAL HG11 H 1 0.439 0.007 . 1 . . . . . . . . 5396 1 853 . 1 1 110 110 VAL HG12 H 1 0.439 0.007 . 1 . . . . . . . . 5396 1 854 . 1 1 110 110 VAL HG13 H 1 0.439 0.007 . 1 . . . . . . . . 5396 1 855 . 1 1 111 111 ASP N N 15 121.421 0.031 . 1 . . . . . . . . 5396 1 856 . 1 1 111 111 ASP H H 1 8.492 0.002 . 1 . . . . . . . . 5396 1 857 . 1 1 111 111 ASP HA H 1 5.000 0.005 . 1 . . . . . . . . 5396 1 858 . 1 1 111 111 ASP HB3 H 1 2.988 0.002 . 1 . . . . . . . . 5396 1 859 . 1 1 111 111 ASP HB2 H 1 2.721 0.006 . 1 . . . . . . . . 5396 1 860 . 1 1 112 112 THR N N 15 117.725 0.021 . 1 . . . . . . . . 5396 1 861 . 1 1 112 112 THR H H 1 7.728 0.001 . 1 . . . . . . . . 5396 1 862 . 1 1 112 112 THR HA H 1 5.561 0.004 . 1 . . . . . . . . 5396 1 863 . 1 1 112 112 THR HB H 1 3.924 0.002 . 1 . . . . . . . . 5396 1 864 . 1 1 112 112 THR HG21 H 1 1.409 0.000 . 1 . . . . . . . . 5396 1 865 . 1 1 112 112 THR HG22 H 1 1.409 0.000 . 1 . . . . . . . . 5396 1 866 . 1 1 112 112 THR HG23 H 1 1.409 0.000 . 1 . . . . . . . . 5396 1 867 . 1 1 113 113 LEU N N 15 125.263 0.009 . 1 . . . . . . . . 5396 1 868 . 1 1 113 113 LEU H H 1 9.571 0.009 . 1 . . . . . . . . 5396 1 869 . 1 1 113 113 LEU HA H 1 5.039 0.002 . 1 . . . . . . . . 5396 1 870 . 1 1 113 113 LEU HB2 H 1 1.888 0.001 . 1 . . . . . . . . 5396 1 871 . 1 1 113 113 LEU HB3 H 1 1.418 0.004 . 1 . . . . . . . . 5396 1 872 . 1 1 113 113 LEU HG H 1 0.912 0.003 . 1 . . . . . . . . 5396 1 873 . 1 1 113 113 LEU HD11 H 1 -0.966 0.001 . 1 . . . . . . . . 5396 1 874 . 1 1 113 113 LEU HD12 H 1 -0.966 0.001 . 1 . . . . . . . . 5396 1 875 . 1 1 113 113 LEU HD13 H 1 -0.966 0.001 . 1 . . . . . . . . 5396 1 876 . 1 1 113 113 LEU HD21 H 1 0.290 0.003 . 1 . . . . . . . . 5396 1 877 . 1 1 113 113 LEU HD22 H 1 0.290 0.003 . 1 . . . . . . . . 5396 1 878 . 1 1 113 113 LEU HD23 H 1 0.290 0.003 . 1 . . . . . . . . 5396 1 879 . 1 1 114 114 LEU N N 15 126.406 0.041 . 1 . . . . . . . . 5396 1 880 . 1 1 114 114 LEU H H 1 9.366 0.002 . 1 . . . . . . . . 5396 1 881 . 1 1 114 114 LEU HA H 1 5.376 0.002 . 1 . . . . . . . . 5396 1 882 . 1 1 114 114 LEU HB2 H 1 2.570 0.001 . 1 . . . . . . . . 5396 1 883 . 1 1 114 114 LEU HB3 H 1 1.682 0.002 . 1 . . . . . . . . 5396 1 884 . 1 1 114 114 LEU HG H 1 1.807 0.001 . 1 . . . . . . . . 5396 1 885 . 1 1 114 114 LEU HD11 H 1 0.993 0.002 . 1 . . . . . . . . 5396 1 886 . 1 1 114 114 LEU HD12 H 1 0.993 0.002 . 1 . . . . . . . . 5396 1 887 . 1 1 114 114 LEU HD13 H 1 0.993 0.002 . 1 . . . . . . . . 5396 1 888 . 1 1 114 114 LEU HD21 H 1 1.038 0.000 . 1 . . . . . . . . 5396 1 889 . 1 1 114 114 LEU HD22 H 1 1.038 0.000 . 1 . . . . . . . . 5396 1 890 . 1 1 114 114 LEU HD23 H 1 1.038 0.000 . 1 . . . . . . . . 5396 1 891 . 1 1 115 115 VAL N N 15 121.440 0.050 . 1 . . . . . . . . 5396 1 892 . 1 1 115 115 VAL H H 1 7.926 0.003 . 1 . . . . . . . . 5396 1 893 . 1 1 115 115 VAL HA H 1 4.438 0.002 . 1 . . . . . . . . 5396 1 894 . 1 1 115 115 VAL HB H 1 0.630 0.000 . 1 . . . . . . . . 5396 1 895 . 1 1 115 115 VAL HG11 H 1 0.601 0.002 . 1 . . . . . . . . 5396 1 896 . 1 1 115 115 VAL HG12 H 1 0.601 0.002 . 1 . . . . . . . . 5396 1 897 . 1 1 115 115 VAL HG13 H 1 0.601 0.002 . 1 . . . . . . . . 5396 1 898 . 1 1 115 115 VAL HG21 H 1 -0.048 0.004 . 1 . . . . . . . . 5396 1 899 . 1 1 115 115 VAL HG22 H 1 -0.048 0.004 . 1 . . . . . . . . 5396 1 900 . 1 1 115 115 VAL HG23 H 1 -0.048 0.004 . 1 . . . . . . . . 5396 1 901 . 1 1 116 116 THR N N 15 125.506 0.008 . 1 . . . . . . . . 5396 1 902 . 1 1 116 116 THR H H 1 8.752 0.005 . 1 . . . . . . . . 5396 1 903 . 1 1 116 116 THR HA H 1 4.810 0.002 . 1 . . . . . . . . 5396 1 904 . 1 1 116 116 THR HB H 1 4.079 0.003 . 1 . . . . . . . . 5396 1 905 . 1 1 116 116 THR HG21 H 1 0.546 0.001 . 1 . . . . . . . . 5396 1 906 . 1 1 116 116 THR HG22 H 1 0.546 0.001 . 1 . . . . . . . . 5396 1 907 . 1 1 116 116 THR HG23 H 1 0.546 0.001 . 1 . . . . . . . . 5396 1 908 . 1 1 116 116 THR HG1 H 1 5.123 0.000 . 1 . . . . . . . . 5396 1 909 . 1 1 117 117 ARG N N 15 127.200 0.053 . 1 . . . . . . . . 5396 1 910 . 1 1 117 117 ARG H H 1 9.201 0.001 . 1 . . . . . . . . 5396 1 911 . 1 1 117 117 ARG HA H 1 4.708 0.007 . 1 . . . . . . . . 5396 1 912 . 1 1 117 117 ARG HB3 H 1 1.747 0.002 . 1 . . . . . . . . 5396 1 913 . 1 1 117 117 ARG HB2 H 1 1.364 0.000 . 1 . . . . . . . . 5396 1 914 . 1 1 117 117 ARG HG2 H 1 1.160 0.000 . 2 . . . . . . . . 5396 1 915 . 1 1 117 117 ARG HD2 H 1 2.890 0.000 . 2 . . . . . . . . 5396 1 916 . 1 1 117 117 ARG HD3 H 1 3.209 0.000 . 2 . . . . . . . . 5396 1 917 . 1 1 117 117 ARG HE H 1 8.444 0.001 . 1 . . . . . . . . 5396 1 918 . 1 1 117 117 ARG NE N 15 120.101 0.026 . 1 . . . . . . . . 5396 1 919 . 1 1 118 118 LEU N N 15 130.164 0.048 . 1 . . . . . . . . 5396 1 920 . 1 1 118 118 LEU H H 1 9.188 0.001 . 1 . . . . . . . . 5396 1 921 . 1 1 118 118 LEU HA H 1 4.502 0.001 . 1 . . . . . . . . 5396 1 922 . 1 1 118 118 LEU HB3 H 1 1.853 0.001 . 1 . . . . . . . . 5396 1 923 . 1 1 118 118 LEU HB2 H 1 1.066 0.001 . 1 . . . . . . . . 5396 1 924 . 1 1 118 118 LEU HG H 1 0.899 0.007 . 1 . . . . . . . . 5396 1 925 . 1 1 118 118 LEU HD11 H 1 -0.328 0.005 . 1 . . . . . . . . 5396 1 926 . 1 1 118 118 LEU HD12 H 1 -0.328 0.005 . 1 . . . . . . . . 5396 1 927 . 1 1 118 118 LEU HD13 H 1 -0.328 0.005 . 1 . . . . . . . . 5396 1 928 . 1 1 118 118 LEU HD21 H 1 -0.617 0.001 . 1 . . . . . . . . 5396 1 929 . 1 1 118 118 LEU HD22 H 1 -0.617 0.001 . 1 . . . . . . . . 5396 1 930 . 1 1 118 118 LEU HD23 H 1 -0.617 0.001 . 1 . . . . . . . . 5396 1 931 . 1 1 119 119 ALA N N 15 120.898 0.035 . 1 . . . . . . . . 5396 1 932 . 1 1 119 119 ALA H H 1 8.301 0.004 . 1 . . . . . . . . 5396 1 933 . 1 1 119 119 ALA HA H 1 4.026 0.000 . 1 . . . . . . . . 5396 1 934 . 1 1 119 119 ALA HB1 H 1 1.365 0.003 . 1 . . . . . . . . 5396 1 935 . 1 1 119 119 ALA HB2 H 1 1.365 0.003 . 1 . . . . . . . . 5396 1 936 . 1 1 119 119 ALA HB3 H 1 1.365 0.003 . 1 . . . . . . . . 5396 1 937 . 1 1 120 120 GLY N N 15 103.412 0.013 . 1 . . . . . . . . 5396 1 938 . 1 1 120 120 GLY H H 1 8.129 0.002 . 1 . . . . . . . . 5396 1 939 . 1 1 120 120 GLY HA2 H 1 4.192 0.000 . 2 . . . . . . . . 5396 1 940 . 1 1 120 120 GLY HA3 H 1 3.548 0.000 . 2 . . . . . . . . 5396 1 941 . 1 1 121 121 SER N N 15 111.517 0.021 . 1 . . . . . . . . 5396 1 942 . 1 1 121 121 SER H H 1 7.582 0.001 . 1 . . . . . . . . 5396 1 943 . 1 1 121 121 SER HA H 1 5.049 0.000 . 1 . . . . . . . . 5396 1 944 . 1 1 121 121 SER HB2 H 1 3.568 0.002 . 2 . . . . . . . . 5396 1 945 . 1 1 121 121 SER HB3 H 1 3.566 0.000 . 2 . . . . . . . . 5396 1 946 . 1 1 122 122 PHE N N 15 126.343 0.009 . 1 . . . . . . . . 5396 1 947 . 1 1 122 122 PHE H H 1 9.716 0.004 . 1 . . . . . . . . 5396 1 948 . 1 1 122 122 PHE HA H 1 4.766 0.000 . 1 . . . . . . . . 5396 1 949 . 1 1 122 122 PHE HB2 H 1 2.883 0.001 . 1 . . . . . . . . 5396 1 950 . 1 1 122 122 PHE HB3 H 1 3.391 0.004 . 1 . . . . . . . . 5396 1 951 . 1 1 122 122 PHE HD1 H 1 7.544 0.001 . 3 . . . . . . . . 5396 1 952 . 1 1 122 122 PHE HE1 H 1 7.191 0.002 . 3 . . . . . . . . 5396 1 953 . 1 1 122 122 PHE HZ H 1 7.010 0.000 . 1 . . . . . . . . 5396 1 954 . 1 1 123 123 GLU N N 15 119.288 0.021 . 1 . . . . . . . . 5396 1 955 . 1 1 123 123 GLU H H 1 8.151 0.001 . 1 . . . . . . . . 5396 1 956 . 1 1 123 123 GLU HA H 1 4.696 0.006 . 1 . . . . . . . . 5396 1 957 . 1 1 123 123 GLU HB3 H 1 1.966 0.007 . 1 . . . . . . . . 5396 1 958 . 1 1 123 123 GLU HB2 H 1 2.047 0.003 . 1 . . . . . . . . 5396 1 959 . 1 1 123 123 GLU HG2 H 1 2.355 0.001 . 2 . . . . . . . . 5396 1 960 . 1 1 123 123 GLU HG3 H 1 2.243 0.000 . 2 . . . . . . . . 5396 1 961 . 1 1 124 124 GLY N N 15 107.676 0.041 . 1 . . . . . . . . 5396 1 962 . 1 1 124 124 GLY H H 1 8.341 0.001 . 1 . . . . . . . . 5396 1 963 . 1 1 124 124 GLY HA2 H 1 4.215 0.000 . 2 . . . . . . . . 5396 1 964 . 1 1 124 124 GLY HA3 H 1 4.059 0.005 . 2 . . . . . . . . 5396 1 965 . 1 1 125 125 ASP N N 15 115.278 0.009 . 1 . . . . . . . . 5396 1 966 . 1 1 125 125 ASP H H 1 8.513 0.002 . 1 . . . . . . . . 5396 1 967 . 1 1 125 125 ASP HA H 1 4.967 0.001 . 1 . . . . . . . . 5396 1 968 . 1 1 125 125 ASP HB2 H 1 3.104 0.004 . 1 . . . . . . . . 5396 1 969 . 1 1 125 125 ASP HB3 H 1 2.629 0.000 . 1 . . . . . . . . 5396 1 970 . 1 1 126 126 THR N N 15 117.428 0.000 . 1 . . . . . . . . 5396 1 971 . 1 1 126 126 THR H H 1 7.695 0.001 . 1 . . . . . . . . 5396 1 972 . 1 1 126 126 THR HA H 1 4.755 0.005 . 1 . . . . . . . . 5396 1 973 . 1 1 126 126 THR HB H 1 3.648 0.009 . 1 . . . . . . . . 5396 1 974 . 1 1 126 126 THR HG21 H 1 1.239 0.003 . 1 . . . . . . . . 5396 1 975 . 1 1 126 126 THR HG22 H 1 1.239 0.003 . 1 . . . . . . . . 5396 1 976 . 1 1 126 126 THR HG23 H 1 1.239 0.003 . 1 . . . . . . . . 5396 1 977 . 1 1 127 127 LYS N N 15 128.956 0.048 . 1 . . . . . . . . 5396 1 978 . 1 1 127 127 LYS H H 1 8.997 0.000 . 1 . . . . . . . . 5396 1 979 . 1 1 127 127 LYS HA H 1 5.067 0.005 . 1 . . . . . . . . 5396 1 980 . 1 1 127 127 LYS HB2 H 1 1.694 0.002 . 1 . . . . . . . . 5396 1 981 . 1 1 127 127 LYS HB3 H 1 1.933 0.000 . 1 . . . . . . . . 5396 1 982 . 1 1 127 127 LYS HG2 H 1 1.243 0.000 . 2 . . . . . . . . 5396 1 983 . 1 1 128 128 MET N N 15 119.799 0.054 . 1 . . . . . . . . 5396 1 984 . 1 1 128 128 MET H H 1 9.042 0.001 . 1 . . . . . . . . 5396 1 985 . 1 1 128 128 MET HA H 1 4.148 0.000 . 1 . . . . . . . . 5396 1 986 . 1 1 128 128 MET HB2 H 1 1.302 0.000 . 1 . . . . . . . . 5396 1 987 . 1 1 128 128 MET HB3 H 1 1.998 0.000 . 1 . . . . . . . . 5396 1 988 . 1 1 128 128 MET HG2 H 1 2.180 0.001 . 2 . . . . . . . . 5396 1 989 . 1 1 128 128 MET HE1 H 1 -0.313 0.003 . 1 . . . . . . . . 5396 1 990 . 1 1 128 128 MET HE2 H 1 -0.313 0.003 . 1 . . . . . . . . 5396 1 991 . 1 1 128 128 MET HE3 H 1 -0.313 0.003 . 1 . . . . . . . . 5396 1 992 . 1 1 129 129 ILE N N 15 118.226 0.010 . 1 . . . . . . . . 5396 1 993 . 1 1 129 129 ILE H H 1 7.177 0.000 . 1 . . . . . . . . 5396 1 994 . 1 1 129 129 ILE HA H 1 4.356 0.000 . 1 . . . . . . . . 5396 1 995 . 1 1 129 129 ILE HB H 1 1.963 0.000 . 1 . . . . . . . . 5396 1 996 . 1 1 129 129 ILE HG12 H 1 1.287 0.000 . 2 . . . . . . . . 5396 1 997 . 1 1 129 129 ILE HG13 H 1 0.713 0.000 . 2 . . . . . . . . 5396 1 998 . 1 1 129 129 ILE HG21 H 1 1.116 0.000 . 1 . . . . . . . . 5396 1 999 . 1 1 129 129 ILE HG22 H 1 1.116 0.000 . 1 . . . . . . . . 5396 1 1000 . 1 1 129 129 ILE HG23 H 1 1.116 0.000 . 1 . . . . . . . . 5396 1 1001 . 1 1 129 129 ILE HD11 H 1 0.772 0.000 . 1 . . . . . . . . 5396 1 1002 . 1 1 129 129 ILE HD12 H 1 0.772 0.000 . 1 . . . . . . . . 5396 1 1003 . 1 1 129 129 ILE HD13 H 1 0.772 0.000 . 1 . . . . . . . . 5396 1 1004 . 1 1 130 130 PRO HA H 1 4.487 0.000 . 1 . . . . . . . . 5396 1 1005 . 1 1 130 130 PRO HB2 H 1 1.874 0.000 . 2 . . . . . . . . 5396 1 1006 . 1 1 130 130 PRO HB3 H 1 2.294 0.000 . 2 . . . . . . . . 5396 1 1007 . 1 1 131 131 LEU N N 15 122.533 0.009 . 1 . . . . . . . . 5396 1 1008 . 1 1 131 131 LEU H H 1 7.456 0.001 . 1 . . . . . . . . 5396 1 1009 . 1 1 131 131 LEU HA H 1 4.340 0.007 . 1 . . . . . . . . 5396 1 1010 . 1 1 131 131 LEU HB2 H 1 0.515 0.000 . 1 . . . . . . . . 5396 1 1011 . 1 1 131 131 LEU HB3 H 1 0.228 0.006 . 1 . . . . . . . . 5396 1 1012 . 1 1 131 131 LEU HG H 1 1.217 0.006 . 1 . . . . . . . . 5396 1 1013 . 1 1 131 131 LEU HD11 H 1 -0.040 0.002 . 1 . . . . . . . . 5396 1 1014 . 1 1 131 131 LEU HD12 H 1 -0.040 0.002 . 1 . . . . . . . . 5396 1 1015 . 1 1 131 131 LEU HD13 H 1 -0.040 0.002 . 1 . . . . . . . . 5396 1 1016 . 1 1 131 131 LEU HD21 H 1 0.399 0.003 . 1 . . . . . . . . 5396 1 1017 . 1 1 131 131 LEU HD22 H 1 0.399 0.003 . 1 . . . . . . . . 5396 1 1018 . 1 1 131 131 LEU HD23 H 1 0.399 0.003 . 1 . . . . . . . . 5396 1 1019 . 1 1 132 132 ASN N N 15 119.092 0.028 . 1 . . . . . . . . 5396 1 1020 . 1 1 132 132 ASN H H 1 8.802 0.002 . 1 . . . . . . . . 5396 1 1021 . 1 1 132 132 ASN HA H 1 4.989 0.000 . 1 . . . . . . . . 5396 1 1022 . 1 1 132 132 ASN HB2 H 1 3.046 0.005 . 1 . . . . . . . . 5396 1 1023 . 1 1 132 132 ASN HB3 H 1 2.714 0.005 . 1 . . . . . . . . 5396 1 1024 . 1 1 132 132 ASN HD21 H 1 6.869 0.003 . 2 . . . . . . . . 5396 1 1025 . 1 1 132 132 ASN HD22 H 1 7.609 0.001 . 2 . . . . . . . . 5396 1 1026 . 1 1 132 132 ASN ND2 N 15 112.346 0.022 . 1 . . . . . . . . 5396 1 1027 . 1 1 133 133 TRP N N 15 123.892 0.011 . 1 . . . . . . . . 5396 1 1028 . 1 1 133 133 TRP H H 1 7.783 0.002 . 1 . . . . . . . . 5396 1 1029 . 1 1 133 133 TRP HA H 1 3.772 0.000 . 1 . . . . . . . . 5396 1 1030 . 1 1 133 133 TRP HB2 H 1 2.961 0.000 . 1 . . . . . . . . 5396 1 1031 . 1 1 133 133 TRP HB3 H 1 3.204 0.000 . 1 . . . . . . . . 5396 1 1032 . 1 1 133 133 TRP HE1 H 1 9.989 0.000 . 1 . . . . . . . . 5396 1 1033 . 1 1 133 133 TRP HD1 H 1 7.398 0.000 . 1 . . . . . . . . 5396 1 1034 . 1 1 133 133 TRP HE3 H 1 5.718 0.002 . 1 . . . . . . . . 5396 1 1035 . 1 1 133 133 TRP HZ3 H 1 4.550 0.000 . 1 . . . . . . . . 5396 1 1036 . 1 1 133 133 TRP HH2 H 1 6.625 0.001 . 1 . . . . . . . . 5396 1 1037 . 1 1 133 133 TRP HZ2 H 1 7.592 0.001 . 1 . . . . . . . . 5396 1 1038 . 1 1 134 134 ASP N N 15 115.485 0.030 . 1 . . . . . . . . 5396 1 1039 . 1 1 134 134 ASP H H 1 8.236 0.000 . 1 . . . . . . . . 5396 1 1040 . 1 1 134 134 ASP HA H 1 4.770 0.004 . 1 . . . . . . . . 5396 1 1041 . 1 1 134 134 ASP HB2 H 1 2.750 0.000 . 1 . . . . . . . . 5396 1 1042 . 1 1 134 134 ASP HB3 H 1 2.852 0.003 . 1 . . . . . . . . 5396 1 1043 . 1 1 135 135 ASP N N 15 117.728 0.020 . 1 . . . . . . . . 5396 1 1044 . 1 1 135 135 ASP H H 1 7.990 0.003 . 1 . . . . . . . . 5396 1 1045 . 1 1 135 135 ASP HA H 1 4.750 0.000 . 1 . . . . . . . . 5396 1 1046 . 1 1 135 135 ASP HB2 H 1 2.740 0.004 . 1 . . . . . . . . 5396 1 1047 . 1 1 135 135 ASP HB3 H 1 2.534 0.000 . 1 . . . . . . . . 5396 1 1048 . 1 1 136 136 PHE N N 15 118.520 0.018 . 1 . . . . . . . . 5396 1 1049 . 1 1 136 136 PHE H H 1 8.302 0.004 . 1 . . . . . . . . 5396 1 1050 . 1 1 136 136 PHE HA H 1 5.200 0.002 . 1 . . . . . . . . 5396 1 1051 . 1 1 136 136 PHE HB2 H 1 3.333 0.002 . 1 . . . . . . . . 5396 1 1052 . 1 1 136 136 PHE HB3 H 1 3.265 0.001 . 1 . . . . . . . . 5396 1 1053 . 1 1 136 136 PHE HD1 H 1 6.962 0.002 . 3 . . . . . . . . 5396 1 1054 . 1 1 136 136 PHE HE1 H 1 6.880 0.002 . 3 . . . . . . . . 5396 1 1055 . 1 1 137 137 THR N N 15 115.238 0.028 . 1 . . . . . . . . 5396 1 1056 . 1 1 137 137 THR H H 1 9.380 0.001 . 1 . . . . . . . . 5396 1 1057 . 1 1 137 137 THR HA H 1 4.868 0.000 . 1 . . . . . . . . 5396 1 1058 . 1 1 137 137 THR HB H 1 3.974 0.002 . 1 . . . . . . . . 5396 1 1059 . 1 1 137 137 THR HG21 H 1 1.200 0.001 . 1 . . . . . . . . 5396 1 1060 . 1 1 137 137 THR HG22 H 1 1.200 0.001 . 1 . . . . . . . . 5396 1 1061 . 1 1 137 137 THR HG23 H 1 1.200 0.001 . 1 . . . . . . . . 5396 1 1062 . 1 1 138 138 LYS N N 15 131.218 0.024 . 1 . . . . . . . . 5396 1 1063 . 1 1 138 138 LYS H H 1 8.544 0.001 . 1 . . . . . . . . 5396 1 1064 . 1 1 138 138 LYS HA H 1 3.595 0.001 . 1 . . . . . . . . 5396 1 1065 . 1 1 138 138 LYS HB2 H 1 -0.766 0.002 . 1 . . . . . . . . 5396 1 1066 . 1 1 138 138 LYS HB3 H 1 1.101 0.000 . 1 . . . . . . . . 5396 1 1067 . 1 1 138 138 LYS HG2 H 1 0.583 0.013 . 2 . . . . . . . . 5396 1 1068 . 1 1 138 138 LYS HG3 H 1 0.103 0.002 . 2 . . . . . . . . 5396 1 1069 . 1 1 138 138 LYS HD2 H 1 0.103 0.000 . 2 . . . . . . . . 5396 1 1070 . 1 1 138 138 LYS HD3 H 1 0.919 0.000 . 2 . . . . . . . . 5396 1 1071 . 1 1 138 138 LYS HE2 H 1 2.514 0.000 . 2 . . . . . . . . 5396 1 1072 . 1 1 138 138 LYS HE3 H 1 2.625 0.000 . 2 . . . . . . . . 5396 1 1073 . 1 1 139 139 VAL N N 15 125.843 0.038 . 1 . . . . . . . . 5396 1 1074 . 1 1 139 139 VAL H H 1 9.157 0.002 . 1 . . . . . . . . 5396 1 1075 . 1 1 139 139 VAL HA H 1 4.224 0.005 . 1 . . . . . . . . 5396 1 1076 . 1 1 139 139 VAL HB H 1 2.127 0.001 . 1 . . . . . . . . 5396 1 1077 . 1 1 139 139 VAL HG11 H 1 0.906 0.000 . 2 . . . . . . . . 5396 1 1078 . 1 1 139 139 VAL HG12 H 1 0.906 0.000 . 2 . . . . . . . . 5396 1 1079 . 1 1 139 139 VAL HG13 H 1 0.906 0.000 . 2 . . . . . . . . 5396 1 1080 . 1 1 139 139 VAL HG21 H 1 0.910 0.000 . 2 . . . . . . . . 5396 1 1081 . 1 1 139 139 VAL HG22 H 1 0.910 0.000 . 2 . . . . . . . . 5396 1 1082 . 1 1 139 139 VAL HG23 H 1 0.910 0.000 . 2 . . . . . . . . 5396 1 1083 . 1 1 140 140 SER N N 15 112.907 0.028 . 1 . . . . . . . . 5396 1 1084 . 1 1 140 140 SER H H 1 7.492 0.001 . 1 . . . . . . . . 5396 1 1085 . 1 1 140 140 SER HA H 1 4.610 0.003 . 1 . . . . . . . . 5396 1 1086 . 1 1 140 140 SER HB2 H 1 3.687 0.000 . 2 . . . . . . . . 5396 1 1087 . 1 1 140 140 SER HB3 H 1 3.819 0.007 . 2 . . . . . . . . 5396 1 1088 . 1 1 141 141 SER N N 15 114.957 0.024 . 1 . . . . . . . . 5396 1 1089 . 1 1 141 141 SER H H 1 8.071 0.002 . 1 . . . . . . . . 5396 1 1090 . 1 1 141 141 SER HA H 1 5.275 0.002 . 1 . . . . . . . . 5396 1 1091 . 1 1 141 141 SER HB2 H 1 3.453 0.000 . 1 . . . . . . . . 5396 1 1092 . 1 1 141 141 SER HB3 H 1 3.600 0.000 . 1 . . . . . . . . 5396 1 1093 . 1 1 142 142 ARG N N 15 125.760 0.024 . 1 . . . . . . . . 5396 1 1094 . 1 1 142 142 ARG H H 1 8.474 0.004 . 1 . . . . . . . . 5396 1 1095 . 1 1 142 142 ARG HA H 1 4.719 0.003 . 1 . . . . . . . . 5396 1 1096 . 1 1 142 142 ARG HB2 H 1 1.935 0.000 . 2 . . . . . . . . 5396 1 1097 . 1 1 142 142 ARG HB3 H 1 1.882 0.000 . 2 . . . . . . . . 5396 1 1098 . 1 1 142 142 ARG HG2 H 1 1.516 0.000 . 2 . . . . . . . . 5396 1 1099 . 1 1 142 142 ARG HG3 H 1 1.634 0.000 . 2 . . . . . . . . 5396 1 1100 . 1 1 143 143 THR N N 15 124.210 0.033 . 1 . . . . . . . . 5396 1 1101 . 1 1 143 143 THR H H 1 9.044 0.001 . 1 . . . . . . . . 5396 1 1102 . 1 1 143 143 THR HA H 1 4.714 0.002 . 1 . . . . . . . . 5396 1 1103 . 1 1 143 143 THR HB H 1 3.796 0.002 . 1 . . . . . . . . 5396 1 1104 . 1 1 143 143 THR HG21 H 1 0.886 0.000 . 1 . . . . . . . . 5396 1 1105 . 1 1 143 143 THR HG22 H 1 0.886 0.000 . 1 . . . . . . . . 5396 1 1106 . 1 1 143 143 THR HG23 H 1 0.886 0.000 . 1 . . . . . . . . 5396 1 1107 . 1 1 144 144 VAL N N 15 130.315 0.051 . 1 . . . . . . . . 5396 1 1108 . 1 1 144 144 VAL H H 1 9.076 0.001 . 1 . . . . . . . . 5396 1 1109 . 1 1 144 144 VAL HA H 1 3.978 0.002 . 1 . . . . . . . . 5396 1 1110 . 1 1 144 144 VAL HB H 1 0.635 0.000 . 1 . . . . . . . . 5396 1 1111 . 1 1 144 144 VAL HG11 H 1 0.912 0.007 . 2 . . . . . . . . 5396 1 1112 . 1 1 144 144 VAL HG12 H 1 0.912 0.007 . 2 . . . . . . . . 5396 1 1113 . 1 1 144 144 VAL HG13 H 1 0.912 0.007 . 2 . . . . . . . . 5396 1 1114 . 1 1 144 144 VAL HG21 H 1 0.829 0.001 . 2 . . . . . . . . 5396 1 1115 . 1 1 144 144 VAL HG22 H 1 0.829 0.001 . 2 . . . . . . . . 5396 1 1116 . 1 1 144 144 VAL HG23 H 1 0.829 0.001 . 2 . . . . . . . . 5396 1 1117 . 1 1 145 145 GLU N N 15 126.657 0.040 . 1 . . . . . . . . 5396 1 1118 . 1 1 145 145 GLU H H 1 8.505 0.001 . 1 . . . . . . . . 5396 1 1119 . 1 1 145 145 GLU HA H 1 4.447 0.004 . 1 . . . . . . . . 5396 1 1120 . 1 1 145 145 GLU HB2 H 1 1.837 0.005 . 2 . . . . . . . . 5396 1 1121 . 1 1 145 145 GLU HG2 H 1 2.202 0.001 . 2 . . . . . . . . 5396 1 1122 . 1 1 145 145 GLU HG3 H 1 2.086 0.001 . 2 . . . . . . . . 5396 1 1123 . 1 1 146 146 ASP N N 15 126.326 0.007 . 1 . . . . . . . . 5396 1 1124 . 1 1 146 146 ASP H H 1 8.185 0.001 . 1 . . . . . . . . 5396 1 1125 . 1 1 146 146 ASP HA H 1 4.864 0.004 . 1 . . . . . . . . 5396 1 1126 . 1 1 146 146 ASP HB2 H 1 1.999 0.002 . 1 . . . . . . . . 5396 1 1127 . 1 1 146 146 ASP HB3 H 1 3.097 0.002 . 1 . . . . . . . . 5396 1 1128 . 1 1 147 147 THR N N 15 117.966 0.004 . 1 . . . . . . . . 5396 1 1129 . 1 1 147 147 THR H H 1 7.894 0.001 . 1 . . . . . . . . 5396 1 1130 . 1 1 147 147 THR HA H 1 3.897 0.002 . 1 . . . . . . . . 5396 1 1131 . 1 1 147 147 THR HB H 1 4.132 0.001 . 1 . . . . . . . . 5396 1 1132 . 1 1 147 147 THR HG21 H 1 1.278 0.000 . 1 . . . . . . . . 5396 1 1133 . 1 1 147 147 THR HG22 H 1 1.278 0.000 . 1 . . . . . . . . 5396 1 1134 . 1 1 147 147 THR HG23 H 1 1.278 0.000 . 1 . . . . . . . . 5396 1 1135 . 1 1 148 148 ASN N N 15 122.324 0.025 . 1 . . . . . . . . 5396 1 1136 . 1 1 148 148 ASN H H 1 9.816 0.001 . 1 . . . . . . . . 5396 1 1137 . 1 1 148 148 ASN HA H 1 5.129 0.002 . 1 . . . . . . . . 5396 1 1138 . 1 1 148 148 ASN HB2 H 1 2.838 0.003 . 1 . . . . . . . . 5396 1 1139 . 1 1 148 148 ASN HB3 H 1 3.353 0.009 . 1 . . . . . . . . 5396 1 1140 . 1 1 148 148 ASN HD21 H 1 7.180 0.002 . 2 . . . . . . . . 5396 1 1141 . 1 1 148 148 ASN HD22 H 1 7.839 0.002 . 2 . . . . . . . . 5396 1 1142 . 1 1 148 148 ASN ND2 N 15 110.621 0.050 . 1 . . . . . . . . 5396 1 1143 . 1 1 149 149 PRO HA H 1 4.421 0.003 . 1 . . . . . . . . 5396 1 1144 . 1 1 149 149 PRO HB2 H 1 1.976 0.000 . 2 . . . . . . . . 5396 1 1145 . 1 1 149 149 PRO HB3 H 1 2.420 0.000 . 2 . . . . . . . . 5396 1 1146 . 1 1 149 149 PRO HG2 H 1 2.066 0.000 . 2 . . . . . . . . 5396 1 1147 . 1 1 149 149 PRO HD2 H 1 4.135 0.000 . 2 . . . . . . . . 5396 1 1148 . 1 1 149 149 PRO HD3 H 1 3.951 0.000 . 2 . . . . . . . . 5396 1 1149 . 1 1 150 150 ALA N N 15 119.252 0.036 . 1 . . . . . . . . 5396 1 1150 . 1 1 150 150 ALA H H 1 7.702 0.002 . 1 . . . . . . . . 5396 1 1151 . 1 1 150 150 ALA HA H 1 3.961 0.000 . 1 . . . . . . . . 5396 1 1152 . 1 1 150 150 ALA HB1 H 1 1.378 0.007 . 1 . . . . . . . . 5396 1 1153 . 1 1 150 150 ALA HB2 H 1 1.378 0.007 . 1 . . . . . . . . 5396 1 1154 . 1 1 150 150 ALA HB3 H 1 1.378 0.007 . 1 . . . . . . . . 5396 1 1155 . 1 1 151 151 LEU N N 15 112.348 0.020 . 1 . . . . . . . . 5396 1 1156 . 1 1 151 151 LEU H H 1 8.168 0.003 . 1 . . . . . . . . 5396 1 1157 . 1 1 151 151 LEU HA H 1 4.340 0.000 . 1 . . . . . . . . 5396 1 1158 . 1 1 151 151 LEU HB2 H 1 1.976 0.000 . 1 . . . . . . . . 5396 1 1159 . 1 1 151 151 LEU HB3 H 1 1.725 0.003 . 1 . . . . . . . . 5396 1 1160 . 1 1 151 151 LEU HG H 1 1.590 0.003 . 1 . . . . . . . . 5396 1 1161 . 1 1 151 151 LEU HD11 H 1 1.150 0.001 . 1 . . . . . . . . 5396 1 1162 . 1 1 151 151 LEU HD12 H 1 1.150 0.001 . 1 . . . . . . . . 5396 1 1163 . 1 1 151 151 LEU HD13 H 1 1.150 0.001 . 1 . . . . . . . . 5396 1 1164 . 1 1 151 151 LEU HD21 H 1 0.806 0.000 . 1 . . . . . . . . 5396 1 1165 . 1 1 151 151 LEU HD22 H 1 0.806 0.000 . 1 . . . . . . . . 5396 1 1166 . 1 1 151 151 LEU HD23 H 1 0.806 0.000 . 1 . . . . . . . . 5396 1 1167 . 1 1 152 152 THR N N 15 125.051 0.051 . 1 . . . . . . . . 5396 1 1168 . 1 1 152 152 THR H H 1 7.427 0.001 . 1 . . . . . . . . 5396 1 1169 . 1 1 152 152 THR HA H 1 4.270 0.000 . 1 . . . . . . . . 5396 1 1170 . 1 1 152 152 THR HB H 1 4.198 0.000 . 1 . . . . . . . . 5396 1 1171 . 1 1 152 152 THR HG21 H 1 1.111 0.000 . 1 . . . . . . . . 5396 1 1172 . 1 1 152 152 THR HG22 H 1 1.111 0.000 . 1 . . . . . . . . 5396 1 1173 . 1 1 152 152 THR HG23 H 1 1.111 0.000 . 1 . . . . . . . . 5396 1 1174 . 1 1 152 152 THR HG1 H 1 5.719 0.000 . 1 . . . . . . . . 5396 1 1175 . 1 1 153 153 HIS N N 15 120.153 0.024 . 1 . . . . . . . . 5396 1 1176 . 1 1 153 153 HIS H H 1 8.534 0.002 . 1 . . . . . . . . 5396 1 1177 . 1 1 153 153 HIS HA H 1 5.747 0.002 . 1 . . . . . . . . 5396 1 1178 . 1 1 153 153 HIS HB2 H 1 2.118 0.001 . 1 . . . . . . . . 5396 1 1179 . 1 1 153 153 HIS HB3 H 1 2.654 0.001 . 1 . . . . . . . . 5396 1 1180 . 1 1 153 153 HIS HE1 H 1 9.511 0.000 . 1 . . . . . . . . 5396 1 1181 . 1 1 153 153 HIS HD2 H 1 5.961 0.001 . 1 . . . . . . . . 5396 1 1182 . 1 1 154 154 THR N N 15 116.552 0.040 . 1 . . . . . . . . 5396 1 1183 . 1 1 154 154 THR H H 1 8.562 0.002 . 1 . . . . . . . . 5396 1 1184 . 1 1 154 154 THR HA H 1 5.003 0.005 . 1 . . . . . . . . 5396 1 1185 . 1 1 154 154 THR HB H 1 3.723 0.000 . 1 . . . . . . . . 5396 1 1186 . 1 1 154 154 THR HG21 H 1 1.041 0.006 . 1 . . . . . . . . 5396 1 1187 . 1 1 154 154 THR HG22 H 1 1.041 0.006 . 1 . . . . . . . . 5396 1 1188 . 1 1 154 154 THR HG23 H 1 1.041 0.006 . 1 . . . . . . . . 5396 1 1189 . 1 1 155 155 TYR N N 15 125.272 0.013 . 1 . . . . . . . . 5396 1 1190 . 1 1 155 155 TYR H H 1 9.047 0.001 . 1 . . . . . . . . 5396 1 1191 . 1 1 155 155 TYR HA H 1 4.986 0.005 . 1 . . . . . . . . 5396 1 1192 . 1 1 155 155 TYR HB2 H 1 2.577 0.001 . 1 . . . . . . . . 5396 1 1193 . 1 1 155 155 TYR HB3 H 1 2.847 0.001 . 1 . . . . . . . . 5396 1 1194 . 1 1 155 155 TYR HD1 H 1 6.515 0.001 . 3 . . . . . . . . 5396 1 1195 . 1 1 155 155 TYR HE1 H 1 6.515 0.001 . 3 . . . . . . . . 5396 1 1196 . 1 1 156 156 GLU N N 15 124.223 0.032 . 1 . . . . . . . . 5396 1 1197 . 1 1 156 156 GLU H H 1 9.622 0.002 . 1 . . . . . . . . 5396 1 1198 . 1 1 156 156 GLU HA H 1 5.324 0.002 . 1 . . . . . . . . 5396 1 1199 . 1 1 156 156 GLU HB2 H 1 2.396 0.002 . 1 . . . . . . . . 5396 1 1200 . 1 1 156 156 GLU HB3 H 1 2.024 0.001 . 1 . . . . . . . . 5396 1 1201 . 1 1 156 156 GLU HG2 H 1 2.119 0.001 . 2 . . . . . . . . 5396 1 1202 . 1 1 156 156 GLU HG3 H 1 2.300 0.000 . 2 . . . . . . . . 5396 1 1203 . 1 1 157 157 VAL N N 15 122.793 0.042 . 1 . . . . . . . . 5396 1 1204 . 1 1 157 157 VAL H H 1 7.991 0.001 . 1 . . . . . . . . 5396 1 1205 . 1 1 157 157 VAL HA H 1 5.286 0.003 . 1 . . . . . . . . 5396 1 1206 . 1 1 157 157 VAL HB H 1 2.009 0.000 . 1 . . . . . . . . 5396 1 1207 . 1 1 157 157 VAL HG11 H 1 0.941 0.001 . 2 . . . . . . . . 5396 1 1208 . 1 1 157 157 VAL HG12 H 1 0.941 0.001 . 2 . . . . . . . . 5396 1 1209 . 1 1 157 157 VAL HG13 H 1 0.941 0.001 . 2 . . . . . . . . 5396 1 1210 . 1 1 157 157 VAL HG21 H 1 0.939 0.000 . 2 . . . . . . . . 5396 1 1211 . 1 1 157 157 VAL HG22 H 1 0.939 0.000 . 2 . . . . . . . . 5396 1 1212 . 1 1 157 157 VAL HG23 H 1 0.939 0.000 . 2 . . . . . . . . 5396 1 1213 . 1 1 158 158 TRP N N 15 127.656 0.033 . 1 . . . . . . . . 5396 1 1214 . 1 1 158 158 TRP H H 1 9.925 0.002 . 1 . . . . . . . . 5396 1 1215 . 1 1 158 158 TRP HA H 1 5.902 0.001 . 1 . . . . . . . . 5396 1 1216 . 1 1 158 158 TRP HB2 H 1 3.130 0.003 . 1 . . . . . . . . 5396 1 1217 . 1 1 158 158 TRP HB3 H 1 3.440 0.003 . 1 . . . . . . . . 5396 1 1218 . 1 1 158 158 TRP HE1 H 1 11.220 0.000 . 1 . . . . . . . . 5396 1 1219 . 1 1 158 158 TRP HD1 H 1 7.084 0.001 . 1 . . . . . . . . 5396 1 1220 . 1 1 158 158 TRP HE3 H 1 7.495 0.001 . 1 . . . . . . . . 5396 1 1221 . 1 1 158 158 TRP HZ3 H 1 7.452 0.000 . 1 . . . . . . . . 5396 1 1222 . 1 1 158 158 TRP HH2 H 1 7.175 0.000 . 1 . . . . . . . . 5396 1 1223 . 1 1 158 158 TRP HZ2 H 1 7.249 0.000 . 1 . . . . . . . . 5396 1 1224 . 1 1 159 159 GLN N N 15 120.406 0.009 . 1 . . . . . . . . 5396 1 1225 . 1 1 159 159 GLN H H 1 9.511 0.003 . 1 . . . . . . . . 5396 1 1226 . 1 1 159 159 GLN HA H 1 5.615 0.001 . 1 . . . . . . . . 5396 1 1227 . 1 1 159 159 GLN HB2 H 1 2.035 0.000 . 1 . . . . . . . . 5396 1 1228 . 1 1 159 159 GLN HB3 H 1 2.211 0.000 . 1 . . . . . . . . 5396 1 1229 . 1 1 159 159 GLN HG2 H 1 2.461 0.000 . 2 . . . . . . . . 5396 1 1230 . 1 1 159 159 GLN HG3 H 1 2.564 0.002 . 2 . . . . . . . . 5396 1 1231 . 1 1 159 159 GLN HE21 H 1 6.795 0.001 . 2 . . . . . . . . 5396 1 1232 . 1 1 159 159 GLN HE22 H 1 7.466 0.001 . 2 . . . . . . . . 5396 1 1233 . 1 1 159 159 GLN NE2 N 15 110.980 0.044 . 1 . . . . . . . . 5396 1 1234 . 1 1 160 160 LYS N N 15 127.372 0.046 . 1 . . . . . . . . 5396 1 1235 . 1 1 160 160 LYS H H 1 8.808 0.001 . 1 . . . . . . . . 5396 1 1236 . 1 1 160 160 LYS HA H 1 3.766 0.002 . 1 . . . . . . . . 5396 1 1237 . 1 1 160 160 LYS HB3 H 1 1.800 0.000 . 1 . . . . . . . . 5396 1 1238 . 1 1 160 160 LYS HB2 H 1 1.563 0.004 . 1 . . . . . . . . 5396 1 1239 . 1 1 160 160 LYS HG2 H 1 1.368 0.002 . 2 . . . . . . . . 5396 1 1240 . 1 1 160 160 LYS HG3 H 1 0.835 0.000 . 2 . . . . . . . . 5396 1 1241 . 1 1 160 160 LYS HD2 H 1 1.451 0.000 . 2 . . . . . . . . 5396 1 1242 . 1 1 161 161 LYS N N 15 126.857 0.152 . 1 . . . . . . . . 5396 1 1243 . 1 1 161 161 LYS H H 1 8.528 0.005 . 1 . . . . . . . . 5396 1 1244 . 1 1 161 161 LYS HA H 1 4.131 0.001 . 1 . . . . . . . . 5396 1 1245 . 1 1 161 161 LYS HB3 H 1 1.797 0.000 . 2 . . . . . . . . 5396 1 1246 . 1 1 161 161 LYS HB2 H 1 1.613 0.000 . 2 . . . . . . . . 5396 1 1247 . 1 1 161 161 LYS HG2 H 1 1.428 0.000 . 2 . . . . . . . . 5396 1 1248 . 1 1 161 161 LYS HG3 H 1 1.223 0.000 . 2 . . . . . . . . 5396 1 1249 . 1 1 161 161 LYS HD2 H 1 0.819 0.000 . 2 . . . . . . . . 5396 1 1250 . 1 1 161 161 LYS HD3 H 1 1.200 0.000 . 2 . . . . . . . . 5396 1 1251 . 1 1 162 162 ALA N N 15 130.955 0.019 . 1 . . . . . . . . 5396 1 1252 . 1 1 162 162 ALA H H 1 7.870 0.001 . 1 . . . . . . . . 5396 1 1253 . 1 1 162 162 ALA HA H 1 4.130 0.000 . 1 . . . . . . . . 5396 1 1254 . 1 1 162 162 ALA HB1 H 1 1.310 0.000 . 1 . . . . . . . . 5396 1 1255 . 1 1 162 162 ALA HB2 H 1 1.310 0.000 . 1 . . . . . . . . 5396 1 1256 . 1 1 162 162 ALA HB3 H 1 1.310 0.000 . 1 . . . . . . . . 5396 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5396 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5396 2 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 . 2 3 1 1 TOP H2 H 1 14.250 0.000 . 1 . . . . . . . . 5396 2 2 . 2 3 1 1 TOP 1HN4 H 1 10.490 0.000 . 2 . . . . . . . . 5396 2 3 . 2 3 1 1 TOP 2HN4 H 1 5.750 0.000 . 2 . . . . . . . . 5396 2 4 . 2 3 1 1 TOP 1HN7 H 1 9.160 0.000 . 2 . . . . . . . . 5396 2 5 . 2 3 1 1 TOP 2HN7 H 1 7.100 0.000 . 2 . . . . . . . . 5396 2 6 . 2 3 1 1 TOP H1 H 1 6.253 0.002 . 1 . . . . . . . . 5396 2 7 . 2 3 1 1 TOP 1H9 H 1 3.055 0.002 . 2 . . . . . . . . 5396 2 8 . 2 3 1 1 TOP 2H9 H 1 3.463 0.002 . 2 . . . . . . . . 5396 2 9 . 2 3 1 1 TOP H11 H 1 6.545 0.001 . 1 . . . . . . . . 5396 2 10 . 2 3 1 1 TOP 1H14 H 1 3.680 0.000 . 1 . . . . . . . . 5396 2 11 . 2 3 1 1 TOP 2H14 H 1 3.680 0.000 . 1 . . . . . . . . 5396 2 12 . 2 3 1 1 TOP 3H14 H 1 3.680 0.000 . 1 . . . . . . . . 5396 2 13 . 2 3 1 1 TOP 1H20 H 1 3.533 0.009 . 1 . . . . . . . . 5396 2 14 . 2 3 1 1 TOP 2H20 H 1 3.533 0.009 . 1 . . . . . . . . 5396 2 15 . 2 3 1 1 TOP 3H20 H 1 3.533 0.009 . 1 . . . . . . . . 5396 2 16 . 2 3 1 1 TOP H21 H 1 4.972 0.007 . 1 . . . . . . . . 5396 2 stop_ save_ save_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5396 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5396 3 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 . 3 2 1 1 NAP AH2 H 1 7.342 0.003 . 1 . . . . . . . . 5396 3 2 . 3 2 1 1 NAP AH61 H 1 6.506 0.000 . 2 . . . . . . . . 5396 3 3 . 3 2 1 1 NAP AH8 H 1 7.984 0.001 . 1 . . . . . . . . 5396 3 4 . 3 2 1 1 NAP AH1* H 1 6.748 0.001 . 1 . . . . . . . . 5396 3 5 . 3 2 1 1 NAP AH2* H 1 4.621 0.000 . 1 . . . . . . . . 5396 3 6 . 3 2 1 1 NAP AH3* H 1 4.514 0.003 . 1 . . . . . . . . 5396 3 7 . 3 2 1 1 NAP AH4* H 1 4.227 0.000 . 1 . . . . . . . . 5396 3 8 . 3 2 1 1 NAP AH51 H 1 4.066 0.002 . 2 . . . . . . . . 5396 3 9 . 3 2 1 1 NAP AH52 H 1 4.213 0.000 . 2 . . . . . . . . 5396 3 10 . 3 2 1 1 NAP NH2 H 1 7.300 0.001 . 1 . . . . . . . . 5396 3 11 . 3 2 1 1 NAP NH41 H 1 3.339 0.004 . 2 . . . . . . . . 5396 3 12 . 3 2 1 1 NAP NH42 H 1 3.463 0.010 . 2 . . . . . . . . 5396 3 13 . 3 2 1 1 NAP NH5 H 1 5.610 0.001 . 1 . . . . . . . . 5396 3 14 . 3 2 1 1 NAP NH6 H 1 6.778 0.001 . 1 . . . . . . . . 5396 3 15 . 3 2 1 1 NAP NH71 H 1 7.545 0.000 . 2 . . . . . . . . 5396 3 16 . 3 2 1 1 NAP NH72 H 1 8.418 0.000 . 2 . . . . . . . . 5396 3 17 . 3 2 1 1 NAP NH1* H 1 4.526 0.000 . 1 . . . . . . . . 5396 3 18 . 3 2 1 1 NAP NH2* H 1 3.533 0.004 . 1 . . . . . . . . 5396 3 19 . 3 2 1 1 NAP NHO3 H 1 6.410 0.000 . 1 . . . . . . . . 5396 3 20 . 3 2 1 1 NAP NH4* H 1 3.612 0.000 . 1 . . . . . . . . 5396 3 21 . 3 2 1 1 NAP NH51 H 1 3.682 0.000 . 2 . . . . . . . . 5396 3 22 . 3 2 1 1 NAP NH52 H 1 4.069 0.000 . 2 . . . . . . . . 5396 3 stop_ save_