data_4262 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4262 _Entry.Title ; NMR SOLUTION STRUCTURE AND DYNAMICS OF THE COMPLEX OF LACTOBACILLUS CASEI DIHYDROFOLATE REDUCTASE WITH THE NEW LIPOPHILIC ANTIFOLATE DRUG TRIMETREXATE ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1998-10-30 _Entry.Accession_date 1998-10-30 _Entry.Last_release_date . _Entry.Original_release_date . _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 V. POLSHAKOV . I. . 4262 2 B. BIRDSALL . . . 4262 3 T. FRENKIEL . A. . 4262 4 A. GARGARO . R. . 4262 5 J. FEENEY . . . 4262 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4262 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1082 4262 '15N chemical shifts' 168 4262 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 . . 2000-05-22 . update BMRB 'update ligand save frame' 4262 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4262 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 10091649 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure and dynamics in solution of the complex of Lactobillus casei dihydrofolate reductase with the new lipophilic antifolate drug trimetrexate" ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein Science' _Citation.Journal_volume 8 _Citation.Journal_issue . _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 467 _Citation.Page_last 481 _Citation.Year 1999 _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 V. POLSHAKOV . I. . 4262 1 2 B. BIRDSALL . . . 4262 1 3 T. FRENKIEL . A. . 4262 1 4 A. GARGARO . R. . 4262 1 5 J. FEENEY . . . 4262 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID OXIDOREDUCTASE 4262 1 'INHIBITOR/ENZYME COMPLEX' 4262 1 DHFR 4262 1 trimetrexate 4262 1 'antifolate drug' 4262 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DHFR _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DHFR _Assembly.Entry_ID 4262 _Assembly.ID 1 _Assembly.Name 'DIHYDROFOLATE REDUCTASE' _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 4262 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 . . . . . 4262 1 2 TRIMETREXATE 2 $TMQ . . . native . . . . . 4262 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DIHYDROFOLATE REDUCTASE' system 4262 1 DHFR abbreviation 4262 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Reduces 7,8-dihydrofolate to 5,6,7,8-tetrahydrofolate using NADPH as the coenzyme" ; 4262 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 4262 _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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17125 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 2 no BMRB 17310 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 3 no BMRB 17311 . DHFR . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 4 no BMRB 3524 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 5 no BMRB 3525 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 6 no PDB 1AO8 . "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 7 no PDB 1BZF . "Nmr Solution Structure And Dynamics Of The Complex Of Lactobacillus Casei Dihydrofolate Reductase With The New Lipophilic Antif" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 8 no PDB 1DIS . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 9 no PDB 1DIU . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 10 no PDB 1LUD . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 11 no PDB 2HM9 . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 12 no PDB 2HQP . "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 13 no PDB 2L28 . "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 14 no PDB 2LF1 . "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" . . . . . 100.00 162 100.00 100.00 2.11e-114 . . . . 4262 1 15 no PDB 3DFR . "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " . . . . . 100.00 162 98.15 99.38 2.28e-112 . . . . 4262 1 16 no DBJ BAI41869 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 4262 1 17 no EMBL CAR87293 . "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 4262 1 18 no EMBL CAR90253 . "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 4262 1 19 no EMBL CDN23977 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 4262 1 20 no GB AAA25237 . "dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 4262 1 21 no GB AER64174 . "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 4262 1 22 no GB AGP71178 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 4262 1 23 no GB AGP74091 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 4262 1 24 no GB EDY98474 . "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 4262 1 25 no PRF 0309272A . reductase,dihydrofolate . . . . . 100.00 162 98.77 99.38 1.16e-112 . . . . 4262 1 26 no PRF 1107232A . reductase,dihydrofolate . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 4262 1 27 no REF WP_005686414 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.77 99.38 3.71e-113 . . . . 4262 1 28 no REF WP_005689288 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 4262 1 29 no REF WP_014569635 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 9.82e-113 . . . . 4262 1 30 no REF WP_033573062 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 1.03e-112 . . . . 4262 1 31 no REF WP_047676754 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 4.77e-113 . . . . 4262 1 32 no SP P00381 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.00 163 100.00 100.00 1.35e-114 . . . . 4262 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DIHYDROFOLATE REDUCTASE' common 4262 1 none variant 4262 1 DHFR abbreviation 4262 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 . 4262 1 2 2 ALA . 4262 1 3 3 PHE . 4262 1 4 4 LEU . 4262 1 5 5 TRP . 4262 1 6 6 ALA . 4262 1 7 7 GLN . 4262 1 8 8 ASP . 4262 1 9 9 ARG . 4262 1 10 10 ASP . 4262 1 11 11 GLY . 4262 1 12 12 LEU . 4262 1 13 13 ILE . 4262 1 14 14 GLY . 4262 1 15 15 LYS . 4262 1 16 16 ASP . 4262 1 17 17 GLY . 4262 1 18 18 HIS . 4262 1 19 19 LEU . 4262 1 20 20 PRO . 4262 1 21 21 TRP . 4262 1 22 22 HIS . 4262 1 23 23 LEU . 4262 1 24 24 PRO . 4262 1 25 25 ASP . 4262 1 26 26 ASP . 4262 1 27 27 LEU . 4262 1 28 28 HIS . 4262 1 29 29 TYR . 4262 1 30 30 PHE . 4262 1 31 31 ARG . 4262 1 32 32 ALA . 4262 1 33 33 GLN . 4262 1 34 34 THR . 4262 1 35 35 VAL . 4262 1 36 36 GLY . 4262 1 37 37 LYS . 4262 1 38 38 ILE . 4262 1 39 39 MET . 4262 1 40 40 VAL . 4262 1 41 41 VAL . 4262 1 42 42 GLY . 4262 1 43 43 ARG . 4262 1 44 44 ARG . 4262 1 45 45 THR . 4262 1 46 46 TYR . 4262 1 47 47 GLU . 4262 1 48 48 SER . 4262 1 49 49 PHE . 4262 1 50 50 PRO . 4262 1 51 51 LYS . 4262 1 52 52 ARG . 4262 1 53 53 PRO . 4262 1 54 54 LEU . 4262 1 55 55 PRO . 4262 1 56 56 GLU . 4262 1 57 57 ARG . 4262 1 58 58 THR . 4262 1 59 59 ASN . 4262 1 60 60 VAL . 4262 1 61 61 VAL . 4262 1 62 62 LEU . 4262 1 63 63 THR . 4262 1 64 64 HIS . 4262 1 65 65 GLN . 4262 1 66 66 GLU . 4262 1 67 67 ASP . 4262 1 68 68 TYR . 4262 1 69 69 GLN . 4262 1 70 70 ALA . 4262 1 71 71 GLN . 4262 1 72 72 GLY . 4262 1 73 73 ALA . 4262 1 74 74 VAL . 4262 1 75 75 VAL . 4262 1 76 76 VAL . 4262 1 77 77 HIS . 4262 1 78 78 ASP . 4262 1 79 79 VAL . 4262 1 80 80 ALA . 4262 1 81 81 ALA . 4262 1 82 82 VAL . 4262 1 83 83 PHE . 4262 1 84 84 ALA . 4262 1 85 85 TYR . 4262 1 86 86 ALA . 4262 1 87 87 LYS . 4262 1 88 88 GLN . 4262 1 89 89 HIS . 4262 1 90 90 PRO . 4262 1 91 91 ASP . 4262 1 92 92 GLN . 4262 1 93 93 GLU . 4262 1 94 94 LEU . 4262 1 95 95 VAL . 4262 1 96 96 ILE . 4262 1 97 97 ALA . 4262 1 98 98 GLY . 4262 1 99 99 GLY . 4262 1 100 100 ALA . 4262 1 101 101 GLN . 4262 1 102 102 ILE . 4262 1 103 103 PHE . 4262 1 104 104 THR . 4262 1 105 105 ALA . 4262 1 106 106 PHE . 4262 1 107 107 LYS . 4262 1 108 108 ASP . 4262 1 109 109 ASP . 4262 1 110 110 VAL . 4262 1 111 111 ASP . 4262 1 112 112 THR . 4262 1 113 113 LEU . 4262 1 114 114 LEU . 4262 1 115 115 VAL . 4262 1 116 116 THR . 4262 1 117 117 ARG . 4262 1 118 118 LEU . 4262 1 119 119 ALA . 4262 1 120 120 GLY . 4262 1 121 121 SER . 4262 1 122 122 PHE . 4262 1 123 123 GLU . 4262 1 124 124 GLY . 4262 1 125 125 ASP . 4262 1 126 126 THR . 4262 1 127 127 LYS . 4262 1 128 128 MET . 4262 1 129 129 ILE . 4262 1 130 130 PRO . 4262 1 131 131 LEU . 4262 1 132 132 ASN . 4262 1 133 133 TRP . 4262 1 134 134 ASP . 4262 1 135 135 ASP . 4262 1 136 136 PHE . 4262 1 137 137 THR . 4262 1 138 138 LYS . 4262 1 139 139 VAL . 4262 1 140 140 SER . 4262 1 141 141 SER . 4262 1 142 142 ARG . 4262 1 143 143 THR . 4262 1 144 144 VAL . 4262 1 145 145 GLU . 4262 1 146 146 ASP . 4262 1 147 147 THR . 4262 1 148 148 ASN . 4262 1 149 149 PRO . 4262 1 150 150 ALA . 4262 1 151 151 LEU . 4262 1 152 152 THR . 4262 1 153 153 HIS . 4262 1 154 154 THR . 4262 1 155 155 TYR . 4262 1 156 156 GLU . 4262 1 157 157 VAL . 4262 1 158 158 TRP . 4262 1 159 159 GLN . 4262 1 160 160 LYS . 4262 1 161 161 LYS . 4262 1 162 162 ALA . 4262 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 4262 1 . ALA 2 2 4262 1 . PHE 3 3 4262 1 . LEU 4 4 4262 1 . TRP 5 5 4262 1 . ALA 6 6 4262 1 . GLN 7 7 4262 1 . ASP 8 8 4262 1 . ARG 9 9 4262 1 . ASP 10 10 4262 1 . GLY 11 11 4262 1 . LEU 12 12 4262 1 . ILE 13 13 4262 1 . GLY 14 14 4262 1 . LYS 15 15 4262 1 . ASP 16 16 4262 1 . GLY 17 17 4262 1 . HIS 18 18 4262 1 . LEU 19 19 4262 1 . PRO 20 20 4262 1 . TRP 21 21 4262 1 . HIS 22 22 4262 1 . LEU 23 23 4262 1 . PRO 24 24 4262 1 . ASP 25 25 4262 1 . ASP 26 26 4262 1 . LEU 27 27 4262 1 . HIS 28 28 4262 1 . TYR 29 29 4262 1 . PHE 30 30 4262 1 . ARG 31 31 4262 1 . ALA 32 32 4262 1 . GLN 33 33 4262 1 . THR 34 34 4262 1 . VAL 35 35 4262 1 . GLY 36 36 4262 1 . LYS 37 37 4262 1 . ILE 38 38 4262 1 . MET 39 39 4262 1 . VAL 40 40 4262 1 . VAL 41 41 4262 1 . GLY 42 42 4262 1 . ARG 43 43 4262 1 . ARG 44 44 4262 1 . THR 45 45 4262 1 . TYR 46 46 4262 1 . GLU 47 47 4262 1 . SER 48 48 4262 1 . PHE 49 49 4262 1 . PRO 50 50 4262 1 . LYS 51 51 4262 1 . ARG 52 52 4262 1 . PRO 53 53 4262 1 . LEU 54 54 4262 1 . PRO 55 55 4262 1 . GLU 56 56 4262 1 . ARG 57 57 4262 1 . THR 58 58 4262 1 . ASN 59 59 4262 1 . VAL 60 60 4262 1 . VAL 61 61 4262 1 . LEU 62 62 4262 1 . THR 63 63 4262 1 . HIS 64 64 4262 1 . GLN 65 65 4262 1 . GLU 66 66 4262 1 . ASP 67 67 4262 1 . TYR 68 68 4262 1 . GLN 69 69 4262 1 . ALA 70 70 4262 1 . GLN 71 71 4262 1 . GLY 72 72 4262 1 . ALA 73 73 4262 1 . VAL 74 74 4262 1 . VAL 75 75 4262 1 . VAL 76 76 4262 1 . HIS 77 77 4262 1 . ASP 78 78 4262 1 . VAL 79 79 4262 1 . ALA 80 80 4262 1 . ALA 81 81 4262 1 . VAL 82 82 4262 1 . PHE 83 83 4262 1 . ALA 84 84 4262 1 . TYR 85 85 4262 1 . ALA 86 86 4262 1 . LYS 87 87 4262 1 . GLN 88 88 4262 1 . HIS 89 89 4262 1 . PRO 90 90 4262 1 . ASP 91 91 4262 1 . GLN 92 92 4262 1 . GLU 93 93 4262 1 . LEU 94 94 4262 1 . VAL 95 95 4262 1 . ILE 96 96 4262 1 . ALA 97 97 4262 1 . GLY 98 98 4262 1 . GLY 99 99 4262 1 . ALA 100 100 4262 1 . GLN 101 101 4262 1 . ILE 102 102 4262 1 . PHE 103 103 4262 1 . THR 104 104 4262 1 . ALA 105 105 4262 1 . PHE 106 106 4262 1 . LYS 107 107 4262 1 . ASP 108 108 4262 1 . ASP 109 109 4262 1 . VAL 110 110 4262 1 . ASP 111 111 4262 1 . THR 112 112 4262 1 . LEU 113 113 4262 1 . LEU 114 114 4262 1 . VAL 115 115 4262 1 . THR 116 116 4262 1 . ARG 117 117 4262 1 . LEU 118 118 4262 1 . ALA 119 119 4262 1 . GLY 120 120 4262 1 . SER 121 121 4262 1 . PHE 122 122 4262 1 . GLU 123 123 4262 1 . GLY 124 124 4262 1 . ASP 125 125 4262 1 . THR 126 126 4262 1 . LYS 127 127 4262 1 . MET 128 128 4262 1 . ILE 129 129 4262 1 . PRO 130 130 4262 1 . LEU 131 131 4262 1 . ASN 132 132 4262 1 . TRP 133 133 4262 1 . ASP 134 134 4262 1 . ASP 135 135 4262 1 . PHE 136 136 4262 1 . THR 137 137 4262 1 . LYS 138 138 4262 1 . VAL 139 139 4262 1 . SER 140 140 4262 1 . SER 141 141 4262 1 . ARG 142 142 4262 1 . THR 143 143 4262 1 . VAL 144 144 4262 1 . GLU 145 145 4262 1 . ASP 146 146 4262 1 . THR 147 147 4262 1 . ASN 148 148 4262 1 . PRO 149 149 4262 1 . ALA 150 150 4262 1 . LEU 151 151 4262 1 . THR 152 152 4262 1 . HIS 153 153 4262 1 . THR 154 154 4262 1 . TYR 155 155 4262 1 . GLU 156 156 4262 1 . VAL 157 157 4262 1 . TRP 158 158 4262 1 . GLN 159 159 4262 1 . LYS 160 160 4262 1 . LYS 161 161 4262 1 . ALA 162 162 4262 1 stop_ save_ save_TMQ _Entity.Sf_category entity _Entity.Sf_framecode TMQ _Entity.Entry_ID 4262 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TMQ _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 TMQ _Entity.Nonpolymer_comp_label $chem_comp_TMQ _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 . TMQ . 4262 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4262 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DHFR . 1582 organism . 'Lactobacillus casei' 'Lactobacillus casei' . . Bacteria . Lactobacillus casei NF1 . . . . . . . . . . . . . PMT702 . . . . . . 4262 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 4262 _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 NF1 . . . . . . . . . . . PLASMID . . PLASMID . . . . . . 4262 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TMQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TMQ _Chem_comp.Entry_ID 4262 _Chem_comp.ID TMQ _Chem_comp.Provenance . _Chem_comp.Name TRIMETREXATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TMQ _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 TMQ _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C19 H24 N5 O3' _Chem_comp.Formula_weight 370.426 _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 1BZF _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 Thu Jun 9 10:35:50 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 O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(nc3N)N)C)C SMILES ACDLabs 10.04 4262 TMQ COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC SMILES_CANONICAL CACTVS 3.341 4262 TMQ COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC SMILES CACTVS 3.341 4262 TMQ Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4262 TMQ Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC SMILES 'OpenEye OEToolkits' 1.5.0 4262 TMQ InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1 InChI InChI 1.03 4262 TMQ NOYPYLRCIDNJJB-UHFFFAOYSA-O InChIKey InChI 1.03 4262 TMQ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2,4-diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-1-ium 'SYSTEMATIC NAME' ACDLabs 10.04 4262 TMQ 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazolin-1-ium-2,4-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4262 TMQ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N 1 . . . . yes no . . . . 3.953 . -8.555 . -1.728 . 5.589 -0.163 -1.092 1 . 4262 TMQ C2 . C2 . . C . . N 0 . . . . yes no . . . . 3.757 . -7.429 . -1.026 . 6.289 0.393 -0.122 2 . 4262 TMQ N3 . N3 . . N . . N 0 . . . . yes no . . . . 2.613 . -6.709 . -1.123 . 5.755 0.736 1.047 3 . 4262 TMQ C4 . C4 . . C . . N 0 . . . . yes no . . . . 1.598 . -7.109 . -1.951 . 4.471 0.534 1.305 4 . 4262 TMQ C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.002 . -9.048 . -2.588 . 4.280 -0.409 -0.929 5 . 4262 TMQ C4A . C4A . . C . . N 0 . . . . yes no . . . . 1.729 . -8.327 . -2.752 . 3.669 -0.061 0.300 6 . 4262 TMQ C5 . C5 . . C . . N 0 . . . . yes no . . . . 0.740 . -8.896 . -3.689 . 2.304 -0.304 0.488 7 . 4262 TMQ C6 . C6 . . C . . N 0 . . . . yes no . . . . 1.057 . -10.119 . -4.396 . 1.580 -0.883 -0.513 8 . 4262 TMQ C7 . C7 . . C . . N 0 . . . . yes no . . . . 2.290 . -10.763 . -4.197 . 2.179 -1.226 -1.722 9 . 4262 TMQ C8 . C8 . . C . . N 0 . . . . yes no . . . . 3.242 . -10.247 . -3.319 . 3.506 -0.998 -1.938 10 . 4262 TMQ C9 . C9 . . C . . N 0 . . . . no no . . . . 0.063 . -10.734 . -5.369 . 0.111 -1.151 -0.309 11 . 4262 TMQ N10 . N10 . . N . . N 0 . . . . no no . . . . 0.405 . -12.103 . -5.771 . -0.644 0.087 -0.517 12 . 4262 TMQ C11 . C11 . . C . . N 0 . . . . yes no . . . . 0.330 . -13.151 . -4.881 . -2.036 0.088 -0.381 13 . 4262 TMQ C12 . C12 . . C . . N 0 . . . . yes no . . . . -0.464 . -13.059 . -3.703 . -2.752 1.262 -0.578 14 . 4262 TMQ C13 . C13 . . C . . N 0 . . . . yes no . . . . -0.533 . -14.169 . -2.784 . -4.131 1.264 -0.443 15 . 4262 TMQ C14 . C14 . . C . . N 0 . . . . yes no . . . . 0.194 . -15.352 . -3.069 . -4.798 0.092 -0.107 16 . 4262 TMQ C15 . C15 . . C . . N 0 . . . . yes no . . . . 0.988 . -15.455 . -4.240 . -4.082 -1.084 0.084 17 . 4262 TMQ C16 . C16 . . C . . N 0 . . . . yes no . . . . 1.052 . -14.337 . -5.151 . -2.702 -1.084 -0.050 18 . 4262 TMQ C17 . C17 . . C . . N 0 . . . . no no . . . . -0.609 . -8.250 . -3.948 . 1.639 0.067 1.788 19 . 4262 TMQ O18 . O18 . . O . . N 0 . . . . no no . . . . -1.314 . -14.126 . -1.589 . -4.832 2.414 -0.636 20 . 4262 TMQ O19 . O19 . . O . . N 0 . . . . no no . . . . 0.128 . -16.419 . -2.196 . -6.153 0.093 0.026 21 . 4262 TMQ O20 . O20 . . O . . N 0 . . . . no no . . . . 1.698 . -16.671 . -4.472 . -4.734 -2.232 0.409 22 . 4262 TMQ C21 . C21 . . C . . N 0 . . . . no no . . . . -2.351 . -13.146 . -1.653 . -3.879 3.428 -0.959 23 . 4262 TMQ C22 . C22 . . C . . N 0 . . . . no no . . . . 1.297 . -16.417 . -1.415 . -6.435 0.389 1.395 24 . 4262 TMQ C23 . C23 . . C . . N 0 . . . . no no . . . . 2.031 . -16.850 . -5.849 . -3.738 -3.248 0.543 25 . 4262 TMQ N24 . N24 . . N . . N 0 . . . . no no . . . . 4.736 . -6.997 . -0.195 . 7.636 0.631 -0.330 26 . 4262 TMQ N25 . N25 . . N . . N 0 . . . . no no . . . . 0.503 . -6.293 . -1.951 . 3.930 0.894 2.521 27 . 4262 TMQ HN . HN . . H . . N 0 . . . . no no . . . . 4.798 . -9.041 . -1.624 . 6.022 -0.396 -1.928 28 . 4262 TMQ H7 . H7 . . H . . N 0 . . . . no no . . . . 2.505 . -11.674 . -4.735 . 1.584 -1.680 -2.500 29 . 4262 TMQ H8 . H8 . . H . . N 0 . . . . no no . . . . 4.180 . -10.767 . -3.190 . 3.957 -1.269 -2.881 30 . 4262 TMQ H91 . H91 . . H . . N 0 . . . . no no . . . . 0.010 . -10.139 . -6.281 . -0.055 -1.512 0.706 31 . 4262 TMQ H92 . H92 . . H . . N 0 . . . . no no . . . . -0.929 . -10.773 . -4.922 . -0.223 -1.904 -1.022 32 . 4262 TMQ HN1 . HN1 . . H . . N 0 . . . . no no . . . . 0.698 . -12.274 . -6.691 . -0.178 0.906 -0.748 33 . 4262 TMQ H12 . H12 . . H . . N 0 . . . . no no . . . . -1.013 . -12.154 . -3.496 . -2.233 2.173 -0.836 34 . 4262 TMQ H16 . H16 . . H . . N 0 . . . . no no . . . . 1.653 . -14.405 . -6.045 . -2.145 -1.996 0.103 35 . 4262 TMQ H171 . H171 . . H . . N 0 . . . . no no . . . . -1.181 . -8.189 . -3.023 . 1.379 1.126 1.774 36 . 4262 TMQ H172 . H172 . . H . . N 0 . . . . no no . . . . -1.184 . -8.818 . -4.670 . 0.734 -0.528 1.916 37 . 4262 TMQ H173 . H173 . . H . . N 0 . . . . no no . . . . -0.472 . -7.240 . -4.337 . 2.322 -0.128 2.614 38 . 4262 TMQ H211 . H211 . . H . . N 0 . . . . no no . . . . -1.950 . -12.156 . -1.432 . -3.173 3.539 -0.136 39 . 4262 TMQ H212 . H212 . . H . . N 0 . . . . no no . . . . -3.133 . -13.375 . -0.929 . -3.341 3.147 -1.864 40 . 4262 TMQ H213 . H213 . . H . . N 0 . . . . no no . . . . -2.794 . -13.127 . -2.649 . -4.397 4.374 -1.123 41 . 4262 TMQ H221 . H221 . . H . . N 0 . . . . no no . . . . 1.267 . -17.226 . -0.685 . -5.984 -0.373 2.031 42 . 4262 TMQ H222 . H222 . . H . . N 0 . . . . no no . . . . 1.396 . -15.471 . -0.882 . -6.020 1.365 1.649 43 . 4262 TMQ H223 . H223 . . H . . N 0 . . . . no no . . . . 2.175 . -16.554 . -2.047 . -7.513 0.401 1.550 44 . 4262 TMQ H231 . H231 . . H . . N 0 . . . . no no . . . . 1.169 . -16.632 . -6.478 . -4.216 -4.193 0.804 45 . 4262 TMQ H232 . H232 . . H . . N 0 . . . . no no . . . . 2.344 . -17.878 . -6.031 . -3.204 -3.360 -0.400 46 . 4262 TMQ H233 . H233 . . H . . N 0 . . . . no no . . . . 2.846 . -16.183 . -6.131 . -3.036 -2.967 1.328 47 . 4262 TMQ HN21 . HN21 . . H . . N 0 . . . . no no . . . . 5.587 . -7.516 . -0.112 . 8.046 0.389 -1.175 48 . 4262 TMQ HN22 . HN22 . . H . . N 0 . . . . no no . . . . 4.607 . -6.160 . 0.336 . 8.170 1.039 0.369 49 . 4262 TMQ HN51 . HN51 . . H . . N 0 . . . . no no . . . . 0.496 . -5.479 . -1.371 . 3.064 1.330 2.556 50 . 4262 TMQ HN52 . HN52 . . H . . N 0 . . . . no no . . . . -0.276 . -6.494 . -2.510 . 4.415 0.711 3.341 51 . 4262 TMQ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB N1 C2 yes N 1 . 4262 TMQ 2 . SING N1 C3A yes N 2 . 4262 TMQ 3 . SING N1 HN no N 3 . 4262 TMQ 4 . SING C2 N3 yes N 4 . 4262 TMQ 5 . SING C2 N24 no N 5 . 4262 TMQ 6 . DOUB N3 C4 yes N 6 . 4262 TMQ 7 . SING C4 C4A yes N 7 . 4262 TMQ 8 . SING C4 N25 no N 8 . 4262 TMQ 9 . DOUB C3A C4A yes N 9 . 4262 TMQ 10 . SING C3A C8 yes N 10 . 4262 TMQ 11 . SING C4A C5 yes N 11 . 4262 TMQ 12 . DOUB C5 C6 yes N 12 . 4262 TMQ 13 . SING C5 C17 no N 13 . 4262 TMQ 14 . SING C6 C7 yes N 14 . 4262 TMQ 15 . SING C6 C9 no N 15 . 4262 TMQ 16 . DOUB C7 C8 yes N 16 . 4262 TMQ 17 . SING C7 H7 no N 17 . 4262 TMQ 18 . SING C8 H8 no N 18 . 4262 TMQ 19 . SING C9 N10 no N 19 . 4262 TMQ 20 . SING C9 H91 no N 20 . 4262 TMQ 21 . SING C9 H92 no N 21 . 4262 TMQ 22 . SING N10 C11 no N 22 . 4262 TMQ 23 . SING N10 HN1 no N 23 . 4262 TMQ 24 . DOUB C11 C12 yes N 24 . 4262 TMQ 25 . SING C11 C16 yes N 25 . 4262 TMQ 26 . SING C12 C13 yes N 26 . 4262 TMQ 27 . SING C12 H12 no N 27 . 4262 TMQ 28 . DOUB C13 C14 yes N 28 . 4262 TMQ 29 . SING C13 O18 no N 29 . 4262 TMQ 30 . SING C14 C15 yes N 30 . 4262 TMQ 31 . SING C14 O19 no N 31 . 4262 TMQ 32 . DOUB C15 C16 yes N 32 . 4262 TMQ 33 . SING C15 O20 no N 33 . 4262 TMQ 34 . SING C16 H16 no N 34 . 4262 TMQ 35 . SING C17 H171 no N 35 . 4262 TMQ 36 . SING C17 H172 no N 36 . 4262 TMQ 37 . SING C17 H173 no N 37 . 4262 TMQ 38 . SING O18 C21 no N 38 . 4262 TMQ 39 . SING O19 C22 no N 39 . 4262 TMQ 40 . SING O20 C23 no N 40 . 4262 TMQ 41 . SING C21 H211 no N 41 . 4262 TMQ 42 . SING C21 H212 no N 42 . 4262 TMQ 43 . SING C21 H213 no N 43 . 4262 TMQ 44 . SING C22 H221 no N 44 . 4262 TMQ 45 . SING C22 H222 no N 45 . 4262 TMQ 46 . SING C22 H223 no N 46 . 4262 TMQ 47 . SING C23 H231 no N 47 . 4262 TMQ 48 . SING C23 H232 no N 48 . 4262 TMQ 49 . SING C23 H233 no N 49 . 4262 TMQ 50 . SING N24 HN21 no N 50 . 4262 TMQ 51 . SING N24 HN22 no N 51 . 4262 TMQ 52 . SING N25 HN51 no N 52 . 4262 TMQ 53 . SING N25 HN52 no N 53 . 4262 TMQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4262 _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-15N] . . 1 $DHFR . . . 1.0 4.0 mM . . . . 4262 1 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 4262 1 3 TRIMETREXATE . . . 2 $TMQ . . . 1.0 4.0 mM . . . . 4262 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4262 _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 . . . 1.0 4.0 mM . . . . 4262 2 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 4262 2 3 TRIMETREXATE . . . 2 $TMQ . . . 1.0 4.0 mM . . . . 4262 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4262 _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 . pH 4262 1 temperature 308 . K 4262 1 'ionic strength' 550 . mM 4262 1 pressure 1 . atm 4262 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4262 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4262 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer VARIAN UNITY . 600 . . . 4262 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 4262 _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 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4262 1 2 NOESY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4262 1 3 ROESY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4262 1 4 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4262 1 5 HNHB . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4262 1 6 HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4262 1 7 3D-1H/15N-TOCSY-HMQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4262 1 8 '3D-1H/ 15N-ROESY-HMQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4262 1 9 3D-1H/15N-NOESY-HMQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4262 1 10 '1D-NOE DIFFERENCE' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4262 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 4262 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4262 _NMR_spec_expt.ID 2 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4262 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name ROESY _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4262 _NMR_spec_expt.ID 4 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4262 _NMR_spec_expt.ID 5 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4262 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4262 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 3D-1H/15N-TOCSY-HMQC _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4262 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D-1H/ 15N-ROESY-HMQC' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4262 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 3D-1H/15N-NOESY-HMQC _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4262 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '1D-NOE DIFFERENCE' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 4262 _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 . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 4262 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4262 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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 . 4262 1 . . 2 $sample_2 . 4262 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 4.19 . . 1 . . . . . . . . 4262 1 2 . 1 1 1 1 THR HB H 1 4.45 . . 1 . . . . . . . . 4262 1 3 . 1 1 1 1 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4262 1 4 . 1 1 1 1 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4262 1 5 . 1 1 1 1 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4262 1 6 . 1 1 2 2 ALA N N 15 132.30 . . 1 . . . . . . . . 4262 1 7 . 1 1 2 2 ALA H H 1 8.90 . . 1 . . . . . . . . 4262 1 8 . 1 1 2 2 ALA HA H 1 6.04 . . 1 . . . . . . . . 4262 1 9 . 1 1 2 2 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 4262 1 10 . 1 1 2 2 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 4262 1 11 . 1 1 2 2 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 4262 1 12 . 1 1 3 3 PHE N N 15 120.30 . . 1 . . . . . . . . 4262 1 13 . 1 1 3 3 PHE H H 1 8.84 . . 1 . . . . . . . . 4262 1 14 . 1 1 3 3 PHE HA H 1 6.01 . . 1 . . . . . . . . 4262 1 15 . 1 1 3 3 PHE HB2 H 1 3.27 . . 1 . . . . . . . . 4262 1 16 . 1 1 3 3 PHE HB3 H 1 3.52 . . 1 . . . . . . . . 4262 1 17 . 1 1 3 3 PHE HD1 H 1 6.79 . . 3 . . . . . . . . 4262 1 18 . 1 1 3 3 PHE HE1 H 1 7.07 . . 3 . . . . . . . . 4262 1 19 . 1 1 3 3 PHE HZ H 1 7.49 . . 1 . . . . . . . . 4262 1 20 . 1 1 4 4 LEU N N 15 125.25 . . 1 . . . . . . . . 4262 1 21 . 1 1 4 4 LEU H H 1 8.90 . . 1 . . . . . . . . 4262 1 22 . 1 1 4 4 LEU HA H 1 6.21 . . 1 . . . . . . . . 4262 1 23 . 1 1 4 4 LEU HB2 H 1 1.37 . . 1 . . . . . . . . 4262 1 24 . 1 1 4 4 LEU HB3 H 1 2.09 . . 1 . . . . . . . . 4262 1 25 . 1 1 4 4 LEU HG H 1 2.44 . . 1 . . . . . . . . 4262 1 26 . 1 1 4 4 LEU HD11 H 1 1.23 . . 1 . . . . . . . . 4262 1 27 . 1 1 4 4 LEU HD12 H 1 1.23 . . 1 . . . . . . . . 4262 1 28 . 1 1 4 4 LEU HD13 H 1 1.23 . . 1 . . . . . . . . 4262 1 29 . 1 1 4 4 LEU HD21 H 1 0.67 . . 1 . . . . . . . . 4262 1 30 . 1 1 4 4 LEU HD22 H 1 0.67 . . 1 . . . . . . . . 4262 1 31 . 1 1 4 4 LEU HD23 H 1 0.67 . . 1 . . . . . . . . 4262 1 32 . 1 1 5 5 TRP N N 15 127.20 . . 1 . . . . . . . . 4262 1 33 . 1 1 5 5 TRP H H 1 9.28 . . 1 . . . . . . . . 4262 1 34 . 1 1 5 5 TRP HA H 1 5.60 . . 1 . . . . . . . . 4262 1 35 . 1 1 5 5 TRP HB2 H 1 3.58 . . 2 . . . . . . . . 4262 1 36 . 1 1 5 5 TRP HB3 H 1 3.55 . . 2 . . . . . . . . 4262 1 37 . 1 1 5 5 TRP HE1 H 1 11.08 . . 1 . . . . . . . . 4262 1 38 . 1 1 5 5 TRP HD1 H 1 6.97 . . 1 . . . . . . . . 4262 1 39 . 1 1 5 5 TRP HE3 H 1 7.23 . . 1 . . . . . . . . 4262 1 40 . 1 1 5 5 TRP HZ3 H 1 6.73 . . 1 . . . . . . . . 4262 1 41 . 1 1 5 5 TRP HH2 H 1 6.64 . . 1 . . . . . . . . 4262 1 42 . 1 1 5 5 TRP HZ2 H 1 7.38 . . 1 . . . . . . . . 4262 1 43 . 1 1 6 6 ALA N N 15 122.20 . . 1 . . . . . . . . 4262 1 44 . 1 1 6 6 ALA H H 1 8.59 . . 1 . . . . . . . . 4262 1 45 . 1 1 6 6 ALA HA H 1 5.41 . . 1 . . . . . . . . 4262 1 46 . 1 1 6 6 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 4262 1 47 . 1 1 6 6 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 4262 1 48 . 1 1 6 6 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 4262 1 49 . 1 1 7 7 GLN N N 15 114.80 . . 1 . . . . . . . . 4262 1 50 . 1 1 7 7 GLN H H 1 9.06 . . 1 . . . . . . . . 4262 1 51 . 1 1 7 7 GLN HA H 1 6.25 . . 1 . . . . . . . . 4262 1 52 . 1 1 7 7 GLN HB2 H 1 2.33 . . 1 . . . . . . . . 4262 1 53 . 1 1 7 7 GLN HB3 H 1 1.90 . . 1 . . . . . . . . 4262 1 54 . 1 1 7 7 GLN HG2 H 1 2.09 . . 2 . . . . . . . . 4262 1 55 . 1 1 7 7 GLN HG3 H 1 2.39 . . 2 . . . . . . . . 4262 1 56 . 1 1 7 7 GLN HE21 H 1 6.90 . . 1 . . . . . . . . 4262 1 57 . 1 1 7 7 GLN HE22 H 1 7.39 . . 1 . . . . . . . . 4262 1 58 . 1 1 7 7 GLN NE2 N 15 111.00 . . 1 . . . . . . . . 4262 1 59 . 1 1 8 8 ASP N N 15 120.20 . . 1 . . . . . . . . 4262 1 60 . 1 1 8 8 ASP H H 1 8.40 . . 1 . . . . . . . . 4262 1 61 . 1 1 8 8 ASP HA H 1 4.63 . . 1 . . . . . . . . 4262 1 62 . 1 1 8 8 ASP HB2 H 1 4.16 . . 1 . . . . . . . . 4262 1 63 . 1 1 8 8 ASP HB3 H 1 2.80 . . 1 . . . . . . . . 4262 1 64 . 1 1 9 9 ARG N N 15 115.50 . . 1 . . . . . . . . 4262 1 65 . 1 1 9 9 ARG H H 1 7.71 . . 1 . . . . . . . . 4262 1 66 . 1 1 9 9 ARG HA H 1 4.14 . . 1 . . . . . . . . 4262 1 67 . 1 1 9 9 ARG HB2 H 1 1.60 . . 1 . . . . . . . . 4262 1 68 . 1 1 9 9 ARG HB3 H 1 1.85 . . 1 . . . . . . . . 4262 1 69 . 1 1 9 9 ARG HG2 H 1 1.45 . . 1 . . . . . . . . 4262 1 70 . 1 1 9 9 ARG HG3 H 1 1.45 . . 1 . . . . . . . . 4262 1 71 . 1 1 9 9 ARG HD2 H 1 3.13 . . 1 . . . . . . . . 4262 1 72 . 1 1 9 9 ARG HD3 H 1 3.13 . . 1 . . . . . . . . 4262 1 73 . 1 1 9 9 ARG HE H 1 7.26 . . 1 . . . . . . . . 4262 1 74 . 1 1 9 9 ARG NE N 15 85.70 . . 1 . . . . . . . . 4262 1 75 . 1 1 10 10 ASP N N 15 118.80 . . 1 . . . . . . . . 4262 1 76 . 1 1 10 10 ASP H H 1 8.42 . . 1 . . . . . . . . 4262 1 77 . 1 1 10 10 ASP HA H 1 5.02 . . 1 . . . . . . . . 4262 1 78 . 1 1 10 10 ASP HB2 H 1 2.70 . . 1 . . . . . . . . 4262 1 79 . 1 1 10 10 ASP HB3 H 1 2.99 . . 1 . . . . . . . . 4262 1 80 . 1 1 11 11 GLY N N 15 107.30 . . 1 . . . . . . . . 4262 1 81 . 1 1 11 11 GLY H H 1 7.95 . . 1 . . . . . . . . 4262 1 82 . 1 1 11 11 GLY HA2 H 1 3.52 . . 2 . . . . . . . . 4262 1 83 . 1 1 11 11 GLY HA3 H 1 4.61 . . 2 . . . . . . . . 4262 1 84 . 1 1 12 12 LEU N N 15 124.80 . . 1 . . . . . . . . 4262 1 85 . 1 1 12 12 LEU H H 1 9.08 . . 1 . . . . . . . . 4262 1 86 . 1 1 12 12 LEU HA H 1 4.33 . . 1 . . . . . . . . 4262 1 87 . 1 1 12 12 LEU HB2 H 1 1.90 . . 1 . . . . . . . . 4262 1 88 . 1 1 12 12 LEU HB3 H 1 1.72 . . 1 . . . . . . . . 4262 1 89 . 1 1 12 12 LEU HG H 1 1.70 . . 1 . . . . . . . . 4262 1 90 . 1 1 12 12 LEU HD11 H 1 0.93 . . 1 . . . . . . . . 4262 1 91 . 1 1 12 12 LEU HD12 H 1 0.93 . . 1 . . . . . . . . 4262 1 92 . 1 1 12 12 LEU HD13 H 1 0.93 . . 1 . . . . . . . . 4262 1 93 . 1 1 12 12 LEU HD21 H 1 0.81 . . 1 . . . . . . . . 4262 1 94 . 1 1 12 12 LEU HD22 H 1 0.81 . . 1 . . . . . . . . 4262 1 95 . 1 1 12 12 LEU HD23 H 1 0.81 . . 1 . . . . . . . . 4262 1 96 . 1 1 13 13 ILE N N 15 112.40 . . 1 . . . . . . . . 4262 1 97 . 1 1 13 13 ILE H H 1 8.93 . . 1 . . . . . . . . 4262 1 98 . 1 1 13 13 ILE HA H 1 5.21 . . 1 . . . . . . . . 4262 1 99 . 1 1 13 13 ILE HB H 1 2.34 . . 1 . . . . . . . . 4262 1 100 . 1 1 13 13 ILE HG13 H 1 1.12 . . 2 . . . . . . . . 4262 1 101 . 1 1 13 13 ILE HG12 H 1 0.68 . . 2 . . . . . . . . 4262 1 102 . 1 1 13 13 ILE HG21 H 1 1.32 . . 1 . . . . . . . . 4262 1 103 . 1 1 13 13 ILE HG22 H 1 1.32 . . 1 . . . . . . . . 4262 1 104 . 1 1 13 13 ILE HG23 H 1 1.32 . . 1 . . . . . . . . 4262 1 105 . 1 1 13 13 ILE HD11 H 1 0.89 . . 1 . . . . . . . . 4262 1 106 . 1 1 13 13 ILE HD12 H 1 0.89 . . 1 . . . . . . . . 4262 1 107 . 1 1 13 13 ILE HD13 H 1 0.89 . . 1 . . . . . . . . 4262 1 108 . 1 1 14 14 GLY N N 15 107.10 . . 1 . . . . . . . . 4262 1 109 . 1 1 14 14 GLY H H 1 7.52 . . 1 . . . . . . . . 4262 1 110 . 1 1 14 14 GLY HA2 H 1 3.81 . . 2 . . . . . . . . 4262 1 111 . 1 1 14 14 GLY HA3 H 1 4.35 . . 2 . . . . . . . . 4262 1 112 . 1 1 15 15 LYS N N 15 122.20 . . 1 . . . . . . . . 4262 1 113 . 1 1 15 15 LYS H H 1 8.61 . . 1 . . . . . . . . 4262 1 114 . 1 1 15 15 LYS HA H 1 4.38 . . 1 . . . . . . . . 4262 1 115 . 1 1 15 15 LYS HB2 H 1 1.73 . . 1 . . . . . . . . 4262 1 116 . 1 1 15 15 LYS HB3 H 1 1.45 . . 1 . . . . . . . . 4262 1 117 . 1 1 15 15 LYS HG2 H 1 1.16 . . 2 . . . . . . . . 4262 1 118 . 1 1 15 15 LYS HG3 H 1 1.03 . . 2 . . . . . . . . 4262 1 119 . 1 1 16 16 ASP N N 15 129.20 . . 1 . . . . . . . . 4262 1 120 . 1 1 16 16 ASP H H 1 10.09 . . 1 . . . . . . . . 4262 1 121 . 1 1 16 16 ASP HA H 1 4.25 . . 1 . . . . . . . . 4262 1 122 . 1 1 16 16 ASP HB2 H 1 2.45 . . 1 . . . . . . . . 4262 1 123 . 1 1 16 16 ASP HB3 H 1 2.93 . . 1 . . . . . . . . 4262 1 124 . 1 1 17 17 GLY N N 15 104.20 . . 1 . . . . . . . . 4262 1 125 . 1 1 17 17 GLY H H 1 9.02 . . 1 . . . . . . . . 4262 1 126 . 1 1 17 17 GLY HA2 H 1 3.45 . . 2 . . . . . . . . 4262 1 127 . 1 1 17 17 GLY HA3 H 1 3.97 . . 2 . . . . . . . . 4262 1 128 . 1 1 18 18 HIS N N 15 117.50 . . 1 . . . . . . . . 4262 1 129 . 1 1 18 18 HIS H H 1 7.83 . . 1 . . . . . . . . 4262 1 130 . 1 1 18 18 HIS HA H 1 5.02 . . 1 . . . . . . . . 4262 1 131 . 1 1 18 18 HIS HB2 H 1 3.25 . . 1 . . . . . . . . 4262 1 132 . 1 1 18 18 HIS HB3 H 1 3.25 . . 1 . . . . . . . . 4262 1 133 . 1 1 18 18 HIS HE1 H 1 8.45 . . 1 . . . . . . . . 4262 1 134 . 1 1 18 18 HIS HD2 H 1 7.21 . . 1 . . . . . . . . 4262 1 135 . 1 1 19 19 LEU HA H 1 4.15 . . 1 . . . . . . . . 4262 1 136 . 1 1 19 19 LEU HB2 H 1 0.40 . . 2 . . . . . . . . 4262 1 137 . 1 1 19 19 LEU HB3 H 1 1.54 . . 2 . . . . . . . . 4262 1 138 . 1 1 19 19 LEU HG H 1 1.35 . . 1 . . . . . . . . 4262 1 139 . 1 1 19 19 LEU HD11 H 1 0.55 . . 1 . . . . . . . . 4262 1 140 . 1 1 19 19 LEU HD12 H 1 0.55 . . 1 . . . . . . . . 4262 1 141 . 1 1 19 19 LEU HD13 H 1 0.55 . . 1 . . . . . . . . 4262 1 142 . 1 1 19 19 LEU HD21 H 1 0.38 . . 1 . . . . . . . . 4262 1 143 . 1 1 19 19 LEU HD22 H 1 0.38 . . 1 . . . . . . . . 4262 1 144 . 1 1 19 19 LEU HD23 H 1 0.38 . . 1 . . . . . . . . 4262 1 145 . 1 1 20 20 PRO HA H 1 4.34 . . 1 . . . . . . . . 4262 1 146 . 1 1 20 20 PRO HB2 H 1 1.83 . . 1 . . . . . . . . 4262 1 147 . 1 1 20 20 PRO HB3 H 1 2.42 . . 1 . . . . . . . . 4262 1 148 . 1 1 20 20 PRO HG2 H 1 1.35 . . 2 . . . . . . . . 4262 1 149 . 1 1 20 20 PRO HD2 H 1 0.46 . . 2 . . . . . . . . 4262 1 150 . 1 1 20 20 PRO HD3 H 1 3.14 . . 2 . . . . . . . . 4262 1 151 . 1 1 21 21 TRP N N 15 111.60 . . 1 . . . . . . . . 4262 1 152 . 1 1 21 21 TRP H H 1 5.84 . . 1 . . . . . . . . 4262 1 153 . 1 1 21 21 TRP HA H 1 4.67 . . 1 . . . . . . . . 4262 1 154 . 1 1 21 21 TRP HB2 H 1 2.48 . . 1 . . . . . . . . 4262 1 155 . 1 1 21 21 TRP HB3 H 1 2.28 . . 1 . . . . . . . . 4262 1 156 . 1 1 21 21 TRP HE1 H 1 10.01 . . 1 . . . . . . . . 4262 1 157 . 1 1 21 21 TRP HD1 H 1 6.49 . . 1 . . . . . . . . 4262 1 158 . 1 1 21 21 TRP HE3 H 1 6.09 . . 1 . . . . . . . . 4262 1 159 . 1 1 21 21 TRP HZ3 H 1 6.57 . . 1 . . . . . . . . 4262 1 160 . 1 1 21 21 TRP HH2 H 1 7.38 . . 1 . . . . . . . . 4262 1 161 . 1 1 21 21 TRP HZ2 H 1 6.92 . . 1 . . . . . . . . 4262 1 162 . 1 1 22 22 HIS N N 15 119.70 . . 1 . . . . . . . . 4262 1 163 . 1 1 22 22 HIS H H 1 8.65 . . 1 . . . . . . . . 4262 1 164 . 1 1 22 22 HIS HA H 1 4.93 . . 1 . . . . . . . . 4262 1 165 . 1 1 22 22 HIS HB2 H 1 2.89 . . 1 . . . . . . . . 4262 1 166 . 1 1 22 22 HIS HB3 H 1 3.21 . . 1 . . . . . . . . 4262 1 167 . 1 1 22 22 HIS HE1 H 1 8.11 . . 1 . . . . . . . . 4262 1 168 . 1 1 22 22 HIS HD2 H 1 7.18 . . 1 . . . . . . . . 4262 1 169 . 1 1 23 23 LEU N N 15 126.40 . . 1 . . . . . . . . 4262 1 170 . 1 1 23 23 LEU H H 1 8.59 . . 1 . . . . . . . . 4262 1 171 . 1 1 23 23 LEU HA H 1 4.92 . . 1 . . . . . . . . 4262 1 172 . 1 1 23 23 LEU HB2 H 1 1.20 . . 1 . . . . . . . . 4262 1 173 . 1 1 23 23 LEU HB3 H 1 1.99 . . 1 . . . . . . . . 4262 1 174 . 1 1 23 23 LEU HG H 1 1.13 . . 1 . . . . . . . . 4262 1 175 . 1 1 23 23 LEU HD11 H 1 0.66 . . 1 . . . . . . . . 4262 1 176 . 1 1 23 23 LEU HD12 H 1 0.66 . . 1 . . . . . . . . 4262 1 177 . 1 1 23 23 LEU HD13 H 1 0.66 . . 1 . . . . . . . . 4262 1 178 . 1 1 23 23 LEU HD21 H 1 0.16 . . 1 . . . . . . . . 4262 1 179 . 1 1 23 23 LEU HD22 H 1 0.16 . . 1 . . . . . . . . 4262 1 180 . 1 1 23 23 LEU HD23 H 1 0.16 . . 1 . . . . . . . . 4262 1 181 . 1 1 24 24 PRO HA H 1 3.95 . . 1 . . . . . . . . 4262 1 182 . 1 1 24 24 PRO HB2 H 1 2.05 . . 2 . . . . . . . . 4262 1 183 . 1 1 24 24 PRO HB3 H 1 2.42 . . 2 . . . . . . . . 4262 1 184 . 1 1 24 24 PRO HG2 H 1 1.85 . . 2 . . . . . . . . 4262 1 185 . 1 1 24 24 PRO HD2 H 1 3.07 . . 2 . . . . . . . . 4262 1 186 . 1 1 24 24 PRO HD3 H 1 3.87 . . 2 . . . . . . . . 4262 1 187 . 1 1 25 25 ASP N N 15 114.40 . . 1 . . . . . . . . 4262 1 188 . 1 1 25 25 ASP H H 1 8.85 . . 1 . . . . . . . . 4262 1 189 . 1 1 25 25 ASP HA H 1 4.53 . . 1 . . . . . . . . 4262 1 190 . 1 1 25 25 ASP HB2 H 1 3.10 . . 1 . . . . . . . . 4262 1 191 . 1 1 25 25 ASP HB3 H 1 2.40 . . 1 . . . . . . . . 4262 1 192 . 1 1 26 26 ASP N N 15 118.00 . . 1 . . . . . . . . 4262 1 193 . 1 1 26 26 ASP H H 1 6.99 . . 1 . . . . . . . . 4262 1 194 . 1 1 26 26 ASP HA H 1 5.40 . . 1 . . . . . . . . 4262 1 195 . 1 1 26 26 ASP HB2 H 1 2.43 . . 1 . . . . . . . . 4262 1 196 . 1 1 26 26 ASP HB3 H 1 2.63 . . 1 . . . . . . . . 4262 1 197 . 1 1 27 27 LEU N N 15 121.00 . . 1 . . . . . . . . 4262 1 198 . 1 1 27 27 LEU H H 1 7.68 . . 1 . . . . . . . . 4262 1 199 . 1 1 27 27 LEU HA H 1 4.05 . . 1 . . . . . . . . 4262 1 200 . 1 1 27 27 LEU HB2 H 1 2.04 . . 1 . . . . . . . . 4262 1 201 . 1 1 27 27 LEU HB3 H 1 1.33 . . 1 . . . . . . . . 4262 1 202 . 1 1 27 27 LEU HG H 1 1.66 . . 1 . . . . . . . . 4262 1 203 . 1 1 27 27 LEU HD11 H 1 0.74 . . 1 . . . . . . . . 4262 1 204 . 1 1 27 27 LEU HD12 H 1 0.74 . . 1 . . . . . . . . 4262 1 205 . 1 1 27 27 LEU HD13 H 1 0.74 . . 1 . . . . . . . . 4262 1 206 . 1 1 27 27 LEU HD21 H 1 0.49 . . 1 . . . . . . . . 4262 1 207 . 1 1 27 27 LEU HD22 H 1 0.49 . . 1 . . . . . . . . 4262 1 208 . 1 1 27 27 LEU HD23 H 1 0.49 . . 1 . . . . . . . . 4262 1 209 . 1 1 28 28 HIS N N 15 119.20 . . 1 . . . . . . . . 4262 1 210 . 1 1 28 28 HIS H H 1 8.04 . . 1 . . . . . . . . 4262 1 211 . 1 1 28 28 HIS HA H 1 4.45 . . 1 . . . . . . . . 4262 1 212 . 1 1 28 28 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4262 1 213 . 1 1 28 28 HIS HB3 H 1 3.35 . . 1 . . . . . . . . 4262 1 214 . 1 1 28 28 HIS HE1 H 1 7.86 . . 1 . . . . . . . . 4262 1 215 . 1 1 28 28 HIS HD2 H 1 7.03 . . 1 . . . . . . . . 4262 1 216 . 1 1 29 29 TYR N N 15 124.35 . . 1 . . . . . . . . 4262 1 217 . 1 1 29 29 TYR H H 1 8.17 . . 1 . . . . . . . . 4262 1 218 . 1 1 29 29 TYR HA H 1 4.18 . . 1 . . . . . . . . 4262 1 219 . 1 1 29 29 TYR HB2 H 1 3.17 . . 1 . . . . . . . . 4262 1 220 . 1 1 29 29 TYR HB3 H 1 3.41 . . 1 . . . . . . . . 4262 1 221 . 1 1 29 29 TYR HD1 H 1 6.83 . . 3 . . . . . . . . 4262 1 222 . 1 1 29 29 TYR HE1 H 1 6.72 . . 3 . . . . . . . . 4262 1 223 . 1 1 30 30 PHE N N 15 119.60 . . 1 . . . . . . . . 4262 1 224 . 1 1 30 30 PHE H H 1 9.25 . . 1 . . . . . . . . 4262 1 225 . 1 1 30 30 PHE HA H 1 3.63 . . 1 . . . . . . . . 4262 1 226 . 1 1 30 30 PHE HB2 H 1 2.78 . . 1 . . . . . . . . 4262 1 227 . 1 1 30 30 PHE HB3 H 1 3.07 . . 1 . . . . . . . . 4262 1 228 . 1 1 30 30 PHE HD1 H 1 6.52 . . 3 . . . . . . . . 4262 1 229 . 1 1 30 30 PHE HE1 H 1 6.95 . . 3 . . . . . . . . 4262 1 230 . 1 1 30 30 PHE HZ H 1 7.25 . . 1 . . . . . . . . 4262 1 231 . 1 1 31 31 ARG N N 15 119.60 . . 1 . . . . . . . . 4262 1 232 . 1 1 31 31 ARG H H 1 7.72 . . 1 . . . . . . . . 4262 1 233 . 1 1 31 31 ARG HA H 1 3.34 . . 1 . . . . . . . . 4262 1 234 . 1 1 31 31 ARG HB2 H 1 2.03 . . 1 . . . . . . . . 4262 1 235 . 1 1 31 31 ARG HB3 H 1 2.07 . . 1 . . . . . . . . 4262 1 236 . 1 1 31 31 ARG HD2 H 1 2.85 . . 1 . . . . . . . . 4262 1 237 . 1 1 31 31 ARG HD3 H 1 2.85 . . 1 . . . . . . . . 4262 1 238 . 1 1 32 32 ALA N N 15 121.50 . . 1 . . . . . . . . 4262 1 239 . 1 1 32 32 ALA H H 1 7.95 . . 1 . . . . . . . . 4262 1 240 . 1 1 32 32 ALA HA H 1 3.97 . . 1 . . . . . . . . 4262 1 241 . 1 1 32 32 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4262 1 242 . 1 1 32 32 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4262 1 243 . 1 1 32 32 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4262 1 244 . 1 1 33 33 GLN N N 15 112.40 . . 1 . . . . . . . . 4262 1 245 . 1 1 33 33 GLN H H 1 8.00 . . 1 . . . . . . . . 4262 1 246 . 1 1 33 33 GLN HA H 1 4.05 . . 1 . . . . . . . . 4262 1 247 . 1 1 33 33 GLN HB2 H 1 1.32 . . 1 . . . . . . . . 4262 1 248 . 1 1 33 33 GLN HB3 H 1 1.95 . . 1 . . . . . . . . 4262 1 249 . 1 1 33 33 GLN HG2 H 1 1.51 . . 2 . . . . . . . . 4262 1 250 . 1 1 33 33 GLN HG3 H 1 1.54 . . 2 . . . . . . . . 4262 1 251 . 1 1 33 33 GLN HE21 H 1 6.59 . . 1 . . . . . . . . 4262 1 252 . 1 1 33 33 GLN HE22 H 1 5.96 . . 1 . . . . . . . . 4262 1 253 . 1 1 33 33 GLN NE2 N 15 111.20 . . 1 . . . . . . . . 4262 1 254 . 1 1 34 34 THR N N 15 103.80 . . 1 . . . . . . . . 4262 1 255 . 1 1 34 34 THR H H 1 7.08 . . 1 . . . . . . . . 4262 1 256 . 1 1 34 34 THR HA H 1 4.16 . . 1 . . . . . . . . 4262 1 257 . 1 1 34 34 THR HB H 1 3.83 . . 1 . . . . . . . . 4262 1 258 . 1 1 34 34 THR HG21 H 1 0.41 . . 1 . . . . . . . . 4262 1 259 . 1 1 34 34 THR HG22 H 1 0.41 . . 1 . . . . . . . . 4262 1 260 . 1 1 34 34 THR HG23 H 1 0.41 . . 1 . . . . . . . . 4262 1 261 . 1 1 34 34 THR HG1 H 1 3.58 . . 1 . . . . . . . . 4262 1 262 . 1 1 35 35 VAL N N 15 121.80 . . 1 . . . . . . . . 4262 1 263 . 1 1 35 35 VAL H H 1 7.46 . . 1 . . . . . . . . 4262 1 264 . 1 1 35 35 VAL HA H 1 3.62 . . 1 . . . . . . . . 4262 1 265 . 1 1 35 35 VAL HB H 1 2.02 . . 1 . . . . . . . . 4262 1 266 . 1 1 35 35 VAL HG21 H 1 0.96 . . 2 . . . . . . . . 4262 1 267 . 1 1 35 35 VAL HG22 H 1 0.96 . . 2 . . . . . . . . 4262 1 268 . 1 1 35 35 VAL HG23 H 1 0.96 . . 2 . . . . . . . . 4262 1 269 . 1 1 35 35 VAL HG11 H 1 1.02 . . 2 . . . . . . . . 4262 1 270 . 1 1 35 35 VAL HG12 H 1 1.02 . . 2 . . . . . . . . 4262 1 271 . 1 1 35 35 VAL HG13 H 1 1.02 . . 2 . . . . . . . . 4262 1 272 . 1 1 36 36 GLY N N 15 112.70 . . 1 . . . . . . . . 4262 1 273 . 1 1 36 36 GLY H H 1 9.23 . . 1 . . . . . . . . 4262 1 274 . 1 1 36 36 GLY HA2 H 1 4.20 . . 2 . . . . . . . . 4262 1 275 . 1 1 36 36 GLY HA3 H 1 3.91 . . 2 . . . . . . . . 4262 1 276 . 1 1 37 37 LYS N N 15 119.80 . . 1 . . . . . . . . 4262 1 277 . 1 1 37 37 LYS H H 1 7.68 . . 1 . . . . . . . . 4262 1 278 . 1 1 37 37 LYS HA H 1 4.73 . . 1 . . . . . . . . 4262 1 279 . 1 1 37 37 LYS HB2 H 1 2.05 . . 1 . . . . . . . . 4262 1 280 . 1 1 37 37 LYS HB3 H 1 1.65 . . 1 . . . . . . . . 4262 1 281 . 1 1 37 37 LYS HG2 H 1 1.27 . . 2 . . . . . . . . 4262 1 282 . 1 1 38 38 ILE N N 15 119.30 . . 1 . . . . . . . . 4262 1 283 . 1 1 38 38 ILE H H 1 8.43 . . 1 . . . . . . . . 4262 1 284 . 1 1 38 38 ILE HA H 1 4.15 . . 1 . . . . . . . . 4262 1 285 . 1 1 38 38 ILE HB H 1 1.84 . . 1 . . . . . . . . 4262 1 286 . 1 1 38 38 ILE HG13 H 1 1.75 . . 2 . . . . . . . . 4262 1 287 . 1 1 38 38 ILE HG12 H 1 0.75 . . 2 . . . . . . . . 4262 1 288 . 1 1 38 38 ILE HG21 H 1 0.69 . . 1 . . . . . . . . 4262 1 289 . 1 1 38 38 ILE HG22 H 1 0.69 . . 1 . . . . . . . . 4262 1 290 . 1 1 38 38 ILE HG23 H 1 0.69 . . 1 . . . . . . . . 4262 1 291 . 1 1 38 38 ILE HD11 H 1 1.04 . . 1 . . . . . . . . 4262 1 292 . 1 1 38 38 ILE HD12 H 1 1.04 . . 1 . . . . . . . . 4262 1 293 . 1 1 38 38 ILE HD13 H 1 1.04 . . 1 . . . . . . . . 4262 1 294 . 1 1 39 39 MET N N 15 129.25 . . 1 . . . . . . . . 4262 1 295 . 1 1 39 39 MET H H 1 8.82 . . 1 . . . . . . . . 4262 1 296 . 1 1 39 39 MET HA H 1 5.18 . . 1 . . . . . . . . 4262 1 297 . 1 1 39 39 MET HB2 H 1 2.19 . . 1 . . . . . . . . 4262 1 298 . 1 1 39 39 MET HB3 H 1 2.46 . . 1 . . . . . . . . 4262 1 299 . 1 1 39 39 MET HE1 H 1 2.16 . . 1 . . . . . . . . 4262 1 300 . 1 1 39 39 MET HE2 H 1 2.16 . . 1 . . . . . . . . 4262 1 301 . 1 1 39 39 MET HE3 H 1 2.16 . . 1 . . . . . . . . 4262 1 302 . 1 1 40 40 VAL N N 15 128.60 . . 1 . . . . . . . . 4262 1 303 . 1 1 40 40 VAL H H 1 9.16 . . 1 . . . . . . . . 4262 1 304 . 1 1 40 40 VAL HA H 1 5.09 . . 1 . . . . . . . . 4262 1 305 . 1 1 40 40 VAL HB H 1 1.83 . . 1 . . . . . . . . 4262 1 306 . 1 1 40 40 VAL HG21 H 1 0.70 . . 1 . . . . . . . . 4262 1 307 . 1 1 40 40 VAL HG22 H 1 0.70 . . 1 . . . . . . . . 4262 1 308 . 1 1 40 40 VAL HG23 H 1 0.70 . . 1 . . . . . . . . 4262 1 309 . 1 1 40 40 VAL HG11 H 1 0.57 . . 1 . . . . . . . . 4262 1 310 . 1 1 40 40 VAL HG12 H 1 0.57 . . 1 . . . . . . . . 4262 1 311 . 1 1 40 40 VAL HG13 H 1 0.57 . . 1 . . . . . . . . 4262 1 312 . 1 1 41 41 VAL N N 15 119.70 . . 1 . . . . . . . . 4262 1 313 . 1 1 41 41 VAL H H 1 9.11 . . 1 . . . . . . . . 4262 1 314 . 1 1 41 41 VAL HA H 1 5.53 . . 1 . . . . . . . . 4262 1 315 . 1 1 41 41 VAL HB H 1 2.35 . . 1 . . . . . . . . 4262 1 316 . 1 1 41 41 VAL HG21 H 1 1.20 . . 1 . . . . . . . . 4262 1 317 . 1 1 41 41 VAL HG22 H 1 1.20 . . 1 . . . . . . . . 4262 1 318 . 1 1 41 41 VAL HG23 H 1 1.20 . . 1 . . . . . . . . 4262 1 319 . 1 1 41 41 VAL HG11 H 1 1.00 . . 1 . . . . . . . . 4262 1 320 . 1 1 41 41 VAL HG12 H 1 1.00 . . 1 . . . . . . . . 4262 1 321 . 1 1 41 41 VAL HG13 H 1 1.00 . . 1 . . . . . . . . 4262 1 322 . 1 1 42 42 GLY N N 15 106.00 . . 1 . . . . . . . . 4262 1 323 . 1 1 42 42 GLY H H 1 8.28 . . 1 . . . . . . . . 4262 1 324 . 1 1 42 42 GLY HA2 H 1 4.70 . . 2 . . . . . . . . 4262 1 325 . 1 1 42 42 GLY HA3 H 1 4.23 . . 2 . . . . . . . . 4262 1 326 . 1 1 43 43 ARG N N 15 119.20 . . 1 . . . . . . . . 4262 1 327 . 1 1 43 43 ARG H H 1 8.63 . . 1 . . . . . . . . 4262 1 328 . 1 1 43 43 ARG HA H 1 3.59 . . 1 . . . . . . . . 4262 1 329 . 1 1 43 43 ARG HB2 H 1 1.55 . . 1 . . . . . . . . 4262 1 330 . 1 1 43 43 ARG HB3 H 1 1.27 . . 1 . . . . . . . . 4262 1 331 . 1 1 43 43 ARG HG2 H 1 1.05 . . 2 . . . . . . . . 4262 1 332 . 1 1 43 43 ARG HD2 H 1 2.87 . . 2 . . . . . . . . 4262 1 333 . 1 1 43 43 ARG HD3 H 1 2.52 . . 2 . . . . . . . . 4262 1 334 . 1 1 43 43 ARG HE H 1 8.02 . . 1 . . . . . . . . 4262 1 335 . 1 1 43 43 ARG NE N 15 85.30 . . 1 . . . . . . . . 4262 1 336 . 1 1 44 44 ARG N N 15 117.10 . . 1 . . . . . . . . 4262 1 337 . 1 1 44 44 ARG H H 1 8.30 . . 1 . . . . . . . . 4262 1 338 . 1 1 44 44 ARG HA H 1 3.88 . . 1 . . . . . . . . 4262 1 339 . 1 1 44 44 ARG HB2 H 1 1.82 . . 1 . . . . . . . . 4262 1 340 . 1 1 44 44 ARG HB3 H 1 1.92 . . 1 . . . . . . . . 4262 1 341 . 1 1 44 44 ARG HG2 H 1 1.70 . . 2 . . . . . . . . 4262 1 342 . 1 1 44 44 ARG HG3 H 1 1.58 . . 2 . . . . . . . . 4262 1 343 . 1 1 44 44 ARG HD2 H 1 3.16 . . 2 . . . . . . . . 4262 1 344 . 1 1 45 45 THR N N 15 118.70 . . 1 . . . . . . . . 4262 1 345 . 1 1 45 45 THR H H 1 7.91 . . 1 . . . . . . . . 4262 1 346 . 1 1 45 45 THR HA H 1 3.69 . . 1 . . . . . . . . 4262 1 347 . 1 1 45 45 THR HB H 1 4.02 . . 1 . . . . . . . . 4262 1 348 . 1 1 45 45 THR HG21 H 1 1.00 . . 1 . . . . . . . . 4262 1 349 . 1 1 45 45 THR HG22 H 1 1.00 . . 1 . . . . . . . . 4262 1 350 . 1 1 45 45 THR HG23 H 1 1.00 . . 1 . . . . . . . . 4262 1 351 . 1 1 46 46 TYR N N 15 123.70 . . 1 . . . . . . . . 4262 1 352 . 1 1 46 46 TYR H H 1 8.49 . . 1 . . . . . . . . 4262 1 353 . 1 1 46 46 TYR HA H 1 3.46 . . 1 . . . . . . . . 4262 1 354 . 1 1 46 46 TYR HB2 H 1 2.96 . . 2 . . . . . . . . 4262 1 355 . 1 1 46 46 TYR HB3 H 1 2.95 . . 2 . . . . . . . . 4262 1 356 . 1 1 46 46 TYR HD1 H 1 7.03 . . 3 . . . . . . . . 4262 1 357 . 1 1 47 47 GLU N N 15 112.10 . . 1 . . . . . . . . 4262 1 358 . 1 1 47 47 GLU H H 1 8.06 . . 1 . . . . . . . . 4262 1 359 . 1 1 47 47 GLU HA H 1 3.58 . . 1 . . . . . . . . 4262 1 360 . 1 1 47 47 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4262 1 361 . 1 1 47 47 GLU HB3 H 1 1.85 . . 1 . . . . . . . . 4262 1 362 . 1 1 47 47 GLU HG2 H 1 2.82 . . 2 . . . . . . . . 4262 1 363 . 1 1 47 47 GLU HG3 H 1 2.33 . . 2 . . . . . . . . 4262 1 364 . 1 1 48 48 SER N N 15 115.00 . . 1 . . . . . . . . 4262 1 365 . 1 1 48 48 SER H H 1 7.43 . . 1 . . . . . . . . 4262 1 366 . 1 1 48 48 SER HA H 1 4.23 . . 1 . . . . . . . . 4262 1 367 . 1 1 48 48 SER HB2 H 1 4.01 . . 1 . . . . . . . . 4262 1 368 . 1 1 48 48 SER HB3 H 1 3.85 . . 1 . . . . . . . . 4262 1 369 . 1 1 49 49 PHE N N 15 123.10 . . 1 . . . . . . . . 4262 1 370 . 1 1 49 49 PHE H H 1 7.07 . . 1 . . . . . . . . 4262 1 371 . 1 1 49 49 PHE HA H 1 4.37 . . 1 . . . . . . . . 4262 1 372 . 1 1 49 49 PHE HB2 H 1 2.98 . . 2 . . . . . . . . 4262 1 373 . 1 1 49 49 PHE HB3 H 1 2.89 . . 2 . . . . . . . . 4262 1 374 . 1 1 49 49 PHE HD1 H 1 6.90 . . 3 . . . . . . . . 4262 1 375 . 1 1 49 49 PHE HE1 H 1 7.22 . . 3 . . . . . . . . 4262 1 376 . 1 1 49 49 PHE HZ H 1 7.22 . . 1 . . . . . . . . 4262 1 377 . 1 1 50 50 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 4262 1 378 . 1 1 50 50 PRO HB3 H 1 2.35 . . 2 . . . . . . . . 4262 1 379 . 1 1 50 50 PRO HG2 H 1 1.94 . . 2 . . . . . . . . 4262 1 380 . 1 1 50 50 PRO HD2 H 1 3.85 . . 2 . . . . . . . . 4262 1 381 . 1 1 50 50 PRO HD3 H 1 4.23 . . 2 . . . . . . . . 4262 1 382 . 1 1 51 51 LYS N N 15 116.10 . . 1 . . . . . . . . 4262 1 383 . 1 1 51 51 LYS H H 1 7.18 . . 1 . . . . . . . . 4262 1 384 . 1 1 51 51 LYS HA H 1 4.40 . . 1 . . . . . . . . 4262 1 385 . 1 1 51 51 LYS HB2 H 1 1.57 . . 1 . . . . . . . . 4262 1 386 . 1 1 51 51 LYS HB3 H 1 1.67 . . 1 . . . . . . . . 4262 1 387 . 1 1 51 51 LYS HG2 H 1 1.39 . . 1 . . . . . . . . 4262 1 388 . 1 1 51 51 LYS HG3 H 1 1.39 . . 1 . . . . . . . . 4262 1 389 . 1 1 52 52 ARG N N 15 120.50 . . 1 . . . . . . . . 4262 1 390 . 1 1 52 52 ARG H H 1 8.20 . . 1 . . . . . . . . 4262 1 391 . 1 1 52 52 ARG HA H 1 4.40 . . 1 . . . . . . . . 4262 1 392 . 1 1 52 52 ARG HB2 H 1 1.30 . . 1 . . . . . . . . 4262 1 393 . 1 1 52 52 ARG HB3 H 1 1.30 . . 1 . . . . . . . . 4262 1 394 . 1 1 52 52 ARG HG2 H 1 1.05 . . 2 . . . . . . . . 4262 1 395 . 1 1 52 52 ARG HG3 H 1 1.15 . . 2 . . . . . . . . 4262 1 396 . 1 1 52 52 ARG HD2 H 1 2.50 . . 1 . . . . . . . . 4262 1 397 . 1 1 52 52 ARG HD3 H 1 2.50 . . 1 . . . . . . . . 4262 1 398 . 1 1 52 52 ARG HE H 1 6.70 . . 1 . . . . . . . . 4262 1 399 . 1 1 52 52 ARG NE N 15 83.10 . . 1 . . . . . . . . 4262 1 400 . 1 1 53 53 PRO HA H 1 4.60 . . 1 . . . . . . . . 4262 1 401 . 1 1 53 53 PRO HB2 H 1 2.02 . . 2 . . . . . . . . 4262 1 402 . 1 1 53 53 PRO HB3 H 1 2.40 . . 2 . . . . . . . . 4262 1 403 . 1 1 54 54 LEU N N 15 121.90 . . 1 . . . . . . . . 4262 1 404 . 1 1 54 54 LEU H H 1 9.45 . . 1 . . . . . . . . 4262 1 405 . 1 1 54 54 LEU HA H 1 4.48 . . 1 . . . . . . . . 4262 1 406 . 1 1 54 54 LEU HB2 H 1 1.39 . . 1 . . . . . . . . 4262 1 407 . 1 1 54 54 LEU HB3 H 1 1.09 . . 1 . . . . . . . . 4262 1 408 . 1 1 54 54 LEU HG H 1 1.41 . . 1 . . . . . . . . 4262 1 409 . 1 1 54 54 LEU HD11 H 1 0.25 . . 1 . . . . . . . . 4262 1 410 . 1 1 54 54 LEU HD12 H 1 0.25 . . 1 . . . . . . . . 4262 1 411 . 1 1 54 54 LEU HD13 H 1 0.25 . . 1 . . . . . . . . 4262 1 412 . 1 1 54 54 LEU HD21 H 1 0.53 . . 1 . . . . . . . . 4262 1 413 . 1 1 54 54 LEU HD22 H 1 0.53 . . 1 . . . . . . . . 4262 1 414 . 1 1 54 54 LEU HD23 H 1 0.53 . . 1 . . . . . . . . 4262 1 415 . 1 1 55 55 PRO HA H 1 4.56 . . 1 . . . . . . . . 4262 1 416 . 1 1 55 55 PRO HB2 H 1 2.01 . . 1 . . . . . . . . 4262 1 417 . 1 1 55 55 PRO HB3 H 1 2.37 . . 1 . . . . . . . . 4262 1 418 . 1 1 55 55 PRO HD2 H 1 3.58 . . 2 . . . . . . . . 4262 1 419 . 1 1 55 55 PRO HD3 H 1 3.91 . . 2 . . . . . . . . 4262 1 420 . 1 1 56 56 GLU N N 15 114.00 . . 1 . . . . . . . . 4262 1 421 . 1 1 56 56 GLU H H 1 9.17 . . 1 . . . . . . . . 4262 1 422 . 1 1 56 56 GLU HA H 1 3.90 . . 1 . . . . . . . . 4262 1 423 . 1 1 56 56 GLU HB2 H 1 2.20 . . 1 . . . . . . . . 4262 1 424 . 1 1 56 56 GLU HB3 H 1 2.36 . . 1 . . . . . . . . 4262 1 425 . 1 1 57 57 ARG N N 15 112.00 . . 1 . . . . . . . . 4262 1 426 . 1 1 57 57 ARG H H 1 7.71 . . 1 . . . . . . . . 4262 1 427 . 1 1 57 57 ARG HA H 1 4.63 . . 1 . . . . . . . . 4262 1 428 . 1 1 57 57 ARG HB2 H 1 2.60 . . 1 . . . . . . . . 4262 1 429 . 1 1 57 57 ARG HB3 H 1 1.40 . . 1 . . . . . . . . 4262 1 430 . 1 1 57 57 ARG HD2 H 1 2.55 . . 2 . . . . . . . . 4262 1 431 . 1 1 57 57 ARG HD3 H 1 2.92 . . 2 . . . . . . . . 4262 1 432 . 1 1 57 57 ARG HE H 1 6.01 . . 1 . . . . . . . . 4262 1 433 . 1 1 57 57 ARG NE N 15 82.30 . . 1 . . . . . . . . 4262 1 434 . 1 1 58 58 THR N N 15 118.80 . . 1 . . . . . . . . 4262 1 435 . 1 1 58 58 THR H H 1 8.47 . . 1 . . . . . . . . 4262 1 436 . 1 1 58 58 THR HA H 1 4.40 . . 1 . . . . . . . . 4262 1 437 . 1 1 58 58 THR HB H 1 4.11 . . 1 . . . . . . . . 4262 1 438 . 1 1 58 58 THR HG21 H 1 1.12 . . 1 . . . . . . . . 4262 1 439 . 1 1 58 58 THR HG22 H 1 1.12 . . 1 . . . . . . . . 4262 1 440 . 1 1 58 58 THR HG23 H 1 1.12 . . 1 . . . . . . . . 4262 1 441 . 1 1 59 59 ASN N N 15 127.20 . . 1 . . . . . . . . 4262 1 442 . 1 1 59 59 ASN H H 1 9.65 . . 1 . . . . . . . . 4262 1 443 . 1 1 59 59 ASN HA H 1 5.01 . . 1 . . . . . . . . 4262 1 444 . 1 1 59 59 ASN HB2 H 1 2.26 . . 1 . . . . . . . . 4262 1 445 . 1 1 59 59 ASN HB3 H 1 3.13 . . 1 . . . . . . . . 4262 1 446 . 1 1 59 59 ASN HD21 H 1 6.85 . . 1 . . . . . . . . 4262 1 447 . 1 1 59 59 ASN HD22 H 1 8.00 . . 1 . . . . . . . . 4262 1 448 . 1 1 59 59 ASN ND2 N 15 111.70 . . 1 . . . . . . . . 4262 1 449 . 1 1 60 60 VAL N N 15 125.90 . . 1 . . . . . . . . 4262 1 450 . 1 1 60 60 VAL H H 1 9.22 . . 1 . . . . . . . . 4262 1 451 . 1 1 60 60 VAL HA H 1 4.83 . . 1 . . . . . . . . 4262 1 452 . 1 1 60 60 VAL HB H 1 1.87 . . 1 . . . . . . . . 4262 1 453 . 1 1 60 60 VAL HG21 H 1 0.60 . . 1 . . . . . . . . 4262 1 454 . 1 1 60 60 VAL HG22 H 1 0.60 . . 1 . . . . . . . . 4262 1 455 . 1 1 60 60 VAL HG23 H 1 0.60 . . 1 . . . . . . . . 4262 1 456 . 1 1 60 60 VAL HG11 H 1 0.36 . . 1 . . . . . . . . 4262 1 457 . 1 1 60 60 VAL HG12 H 1 0.36 . . 1 . . . . . . . . 4262 1 458 . 1 1 60 60 VAL HG13 H 1 0.36 . . 1 . . . . . . . . 4262 1 459 . 1 1 61 61 VAL N N 15 126.70 . . 1 . . . . . . . . 4262 1 460 . 1 1 61 61 VAL H H 1 8.70 . . 1 . . . . . . . . 4262 1 461 . 1 1 61 61 VAL HA H 1 4.70 . . 1 . . . . . . . . 4262 1 462 . 1 1 61 61 VAL HB H 1 1.58 . . 1 . . . . . . . . 4262 1 463 . 1 1 61 61 VAL HG21 H 1 0.40 . . 1 . . . . . . . . 4262 1 464 . 1 1 61 61 VAL HG22 H 1 0.40 . . 1 . . . . . . . . 4262 1 465 . 1 1 61 61 VAL HG23 H 1 0.40 . . 1 . . . . . . . . 4262 1 466 . 1 1 61 61 VAL HG11 H 1 -0.12 . . 1 . . . . . . . . 4262 1 467 . 1 1 61 61 VAL HG12 H 1 -0.12 . . 1 . . . . . . . . 4262 1 468 . 1 1 61 61 VAL HG13 H 1 -0.12 . . 1 . . . . . . . . 4262 1 469 . 1 1 62 62 LEU N N 15 128.60 . . 1 . . . . . . . . 4262 1 470 . 1 1 62 62 LEU H H 1 8.12 . . 1 . . . . . . . . 4262 1 471 . 1 1 62 62 LEU HA H 1 4.77 . . 1 . . . . . . . . 4262 1 472 . 1 1 62 62 LEU HB2 H 1 0.73 . . 1 . . . . . . . . 4262 1 473 . 1 1 62 62 LEU HB3 H 1 1.55 . . 1 . . . . . . . . 4262 1 474 . 1 1 62 62 LEU HG H 1 1.20 . . 1 . . . . . . . . 4262 1 475 . 1 1 62 62 LEU HD11 H 1 0.44 . . 1 . . . . . . . . 4262 1 476 . 1 1 62 62 LEU HD12 H 1 0.44 . . 1 . . . . . . . . 4262 1 477 . 1 1 62 62 LEU HD13 H 1 0.44 . . 1 . . . . . . . . 4262 1 478 . 1 1 62 62 LEU HD21 H 1 0.67 . . 1 . . . . . . . . 4262 1 479 . 1 1 62 62 LEU HD22 H 1 0.67 . . 1 . . . . . . . . 4262 1 480 . 1 1 62 62 LEU HD23 H 1 0.67 . . 1 . . . . . . . . 4262 1 481 . 1 1 63 63 THR N N 15 119.70 . . 1 . . . . . . . . 4262 1 482 . 1 1 63 63 THR H H 1 8.51 . . 1 . . . . . . . . 4262 1 483 . 1 1 63 63 THR HA H 1 4.77 . . 1 . . . . . . . . 4262 1 484 . 1 1 63 63 THR HB H 1 3.74 . . 1 . . . . . . . . 4262 1 485 . 1 1 63 63 THR HG21 H 1 0.93 . . 1 . . . . . . . . 4262 1 486 . 1 1 63 63 THR HG22 H 1 0.93 . . 1 . . . . . . . . 4262 1 487 . 1 1 63 63 THR HG23 H 1 0.93 . . 1 . . . . . . . . 4262 1 488 . 1 1 64 64 HIS H H 1 8.04 . . 1 . . . . . . . . 4262 1 489 . 1 1 64 64 HIS HA H 1 4.77 . . 1 . . . . . . . . 4262 1 490 . 1 1 64 64 HIS HB2 H 1 3.40 . . 2 . . . . . . . . 4262 1 491 . 1 1 64 64 HIS HB3 H 1 3.28 . . 2 . . . . . . . . 4262 1 492 . 1 1 64 64 HIS HE1 H 1 8.37 . . 1 . . . . . . . . 4262 1 493 . 1 1 64 64 HIS HD2 H 1 7.30 . . 1 . . . . . . . . 4262 1 494 . 1 1 65 65 GLN N N 15 122.10 . . 1 . . . . . . . . 4262 1 495 . 1 1 65 65 GLN H H 1 8.35 . . 1 . . . . . . . . 4262 1 496 . 1 1 65 65 GLN HA H 1 4.15 . . 1 . . . . . . . . 4262 1 497 . 1 1 65 65 GLN HB2 H 1 2.00 . . 2 . . . . . . . . 4262 1 498 . 1 1 65 65 GLN HB3 H 1 2.10 . . 2 . . . . . . . . 4262 1 499 . 1 1 65 65 GLN HG2 H 1 2.35 . . 1 . . . . . . . . 4262 1 500 . 1 1 65 65 GLN HG3 H 1 2.35 . . 1 . . . . . . . . 4262 1 501 . 1 1 65 65 GLN HE21 H 1 6.82 . . 1 . . . . . . . . 4262 1 502 . 1 1 65 65 GLN HE22 H 1 7.47 . . 1 . . . . . . . . 4262 1 503 . 1 1 65 65 GLN NE2 N 15 110.80 . . 1 . . . . . . . . 4262 1 504 . 1 1 66 66 GLU N N 15 127.80 . . 1 . . . . . . . . 4262 1 505 . 1 1 66 66 GLU H H 1 8.73 . . 1 . . . . . . . . 4262 1 506 . 1 1 66 66 GLU HA H 1 3.32 . . 1 . . . . . . . . 4262 1 507 . 1 1 66 66 GLU HB2 H 1 1.87 . . 2 . . . . . . . . 4262 1 508 . 1 1 66 66 GLU HB3 H 1 1.85 . . 2 . . . . . . . . 4262 1 509 . 1 1 66 66 GLU HG2 H 1 2.20 . . 2 . . . . . . . . 4262 1 510 . 1 1 67 67 ASP N N 15 116.00 . . 1 . . . . . . . . 4262 1 511 . 1 1 67 67 ASP H H 1 8.40 . . 1 . . . . . . . . 4262 1 512 . 1 1 67 67 ASP HA H 1 4.64 . . 1 . . . . . . . . 4262 1 513 . 1 1 67 67 ASP HB2 H 1 2.65 . . 1 . . . . . . . . 4262 1 514 . 1 1 67 67 ASP HB3 H 1 2.83 . . 1 . . . . . . . . 4262 1 515 . 1 1 68 68 TYR N N 15 121.20 . . 1 . . . . . . . . 4262 1 516 . 1 1 68 68 TYR H H 1 7.23 . . 1 . . . . . . . . 4262 1 517 . 1 1 68 68 TYR HA H 1 4.17 . . 1 . . . . . . . . 4262 1 518 . 1 1 68 68 TYR HB2 H 1 2.93 . . 1 . . . . . . . . 4262 1 519 . 1 1 68 68 TYR HB3 H 1 2.63 . . 1 . . . . . . . . 4262 1 520 . 1 1 68 68 TYR HD1 H 1 6.91 . . 3 . . . . . . . . 4262 1 521 . 1 1 68 68 TYR HE1 H 1 6.66 . . 3 . . . . . . . . 4262 1 522 . 1 1 69 69 GLN N N 15 126.20 . . 1 . . . . . . . . 4262 1 523 . 1 1 69 69 GLN H H 1 7.59 . . 1 . . . . . . . . 4262 1 524 . 1 1 69 69 GLN HA H 1 4.31 . . 1 . . . . . . . . 4262 1 525 . 1 1 69 69 GLN HB2 H 1 1.75 . . 1 . . . . . . . . 4262 1 526 . 1 1 69 69 GLN HB3 H 1 1.88 . . 1 . . . . . . . . 4262 1 527 . 1 1 69 69 GLN HG2 H 1 2.27 . . 1 . . . . . . . . 4262 1 528 . 1 1 69 69 GLN HG3 H 1 2.27 . . 1 . . . . . . . . 4262 1 529 . 1 1 69 69 GLN HE21 H 1 6.76 . . 1 . . . . . . . . 4262 1 530 . 1 1 69 69 GLN HE22 H 1 7.38 . . 1 . . . . . . . . 4262 1 531 . 1 1 69 69 GLN NE2 N 15 112.20 . . 1 . . . . . . . . 4262 1 532 . 1 1 70 70 ALA N N 15 126.50 . . 1 . . . . . . . . 4262 1 533 . 1 1 70 70 ALA H H 1 8.31 . . 1 . . . . . . . . 4262 1 534 . 1 1 70 70 ALA HA H 1 4.38 . . 1 . . . . . . . . 4262 1 535 . 1 1 70 70 ALA HB1 H 1 1.09 . . 1 . . . . . . . . 4262 1 536 . 1 1 70 70 ALA HB2 H 1 1.09 . . 1 . . . . . . . . 4262 1 537 . 1 1 70 70 ALA HB3 H 1 1.09 . . 1 . . . . . . . . 4262 1 538 . 1 1 71 71 GLN N N 15 123.50 . . 1 . . . . . . . . 4262 1 539 . 1 1 71 71 GLN H H 1 8.54 . . 1 . . . . . . . . 4262 1 540 . 1 1 71 71 GLN HA H 1 4.14 . . 1 . . . . . . . . 4262 1 541 . 1 1 71 71 GLN HB2 H 1 2.06 . . 1 . . . . . . . . 4262 1 542 . 1 1 71 71 GLN HB3 H 1 2.06 . . 1 . . . . . . . . 4262 1 543 . 1 1 71 71 GLN HG2 H 1 2.35 . . 1 . . . . . . . . 4262 1 544 . 1 1 71 71 GLN HG3 H 1 2.35 . . 1 . . . . . . . . 4262 1 545 . 1 1 71 71 GLN HE21 H 1 6.77 . . 1 . . . . . . . . 4262 1 546 . 1 1 71 71 GLN HE22 H 1 7.84 . . 1 . . . . . . . . 4262 1 547 . 1 1 71 71 GLN NE2 N 15 111.70 . . 1 . . . . . . . . 4262 1 548 . 1 1 72 72 GLY N N 15 113.10 . . 1 . . . . . . . . 4262 1 549 . 1 1 72 72 GLY H H 1 8.93 . . 1 . . . . . . . . 4262 1 550 . 1 1 72 72 GLY HA2 H 1 4.26 . . 2 . . . . . . . . 4262 1 551 . 1 1 72 72 GLY HA3 H 1 3.74 . . 2 . . . . . . . . 4262 1 552 . 1 1 73 73 ALA N N 15 122.90 . . 1 . . . . . . . . 4262 1 553 . 1 1 73 73 ALA H H 1 7.94 . . 1 . . . . . . . . 4262 1 554 . 1 1 73 73 ALA HA H 1 4.82 . . 1 . . . . . . . . 4262 1 555 . 1 1 73 73 ALA HB1 H 1 1.14 . . 1 . . . . . . . . 4262 1 556 . 1 1 73 73 ALA HB2 H 1 1.14 . . 1 . . . . . . . . 4262 1 557 . 1 1 73 73 ALA HB3 H 1 1.14 . . 1 . . . . . . . . 4262 1 558 . 1 1 74 74 VAL N N 15 123.10 . . 1 . . . . . . . . 4262 1 559 . 1 1 74 74 VAL H H 1 8.74 . . 1 . . . . . . . . 4262 1 560 . 1 1 74 74 VAL HA H 1 3.98 . . 1 . . . . . . . . 4262 1 561 . 1 1 74 74 VAL HB H 1 1.71 . . 1 . . . . . . . . 4262 1 562 . 1 1 74 74 VAL HG21 H 1 0.51 . . 1 . . . . . . . . 4262 1 563 . 1 1 74 74 VAL HG22 H 1 0.51 . . 1 . . . . . . . . 4262 1 564 . 1 1 74 74 VAL HG23 H 1 0.51 . . 1 . . . . . . . . 4262 1 565 . 1 1 74 74 VAL HG11 H 1 0.61 . . 1 . . . . . . . . 4262 1 566 . 1 1 74 74 VAL HG12 H 1 0.61 . . 1 . . . . . . . . 4262 1 567 . 1 1 74 74 VAL HG13 H 1 0.61 . . 1 . . . . . . . . 4262 1 568 . 1 1 75 75 VAL N N 15 127.70 . . 1 . . . . . . . . 4262 1 569 . 1 1 75 75 VAL H H 1 8.42 . . 1 . . . . . . . . 4262 1 570 . 1 1 75 75 VAL HA H 1 4.65 . . 1 . . . . . . . . 4262 1 571 . 1 1 75 75 VAL HB H 1 1.99 . . 1 . . . . . . . . 4262 1 572 . 1 1 75 75 VAL HG21 H 1 0.80 . . 1 . . . . . . . . 4262 1 573 . 1 1 75 75 VAL HG22 H 1 0.80 . . 1 . . . . . . . . 4262 1 574 . 1 1 75 75 VAL HG23 H 1 0.80 . . 1 . . . . . . . . 4262 1 575 . 1 1 75 75 VAL HG11 H 1 0.86 . . 1 . . . . . . . . 4262 1 576 . 1 1 75 75 VAL HG12 H 1 0.86 . . 1 . . . . . . . . 4262 1 577 . 1 1 75 75 VAL HG13 H 1 0.86 . . 1 . . . . . . . . 4262 1 578 . 1 1 76 76 VAL N N 15 120.00 . . 1 . . . . . . . . 4262 1 579 . 1 1 76 76 VAL H H 1 8.76 . . 1 . . . . . . . . 4262 1 580 . 1 1 76 76 VAL HA H 1 4.43 . . 1 . . . . . . . . 4262 1 581 . 1 1 76 76 VAL HB H 1 2.19 . . 1 . . . . . . . . 4262 1 582 . 1 1 76 76 VAL HG21 H 1 0.67 . . 1 . . . . . . . . 4262 1 583 . 1 1 76 76 VAL HG22 H 1 0.67 . . 1 . . . . . . . . 4262 1 584 . 1 1 76 76 VAL HG23 H 1 0.67 . . 1 . . . . . . . . 4262 1 585 . 1 1 76 76 VAL HG11 H 1 0.52 . . 1 . . . . . . . . 4262 1 586 . 1 1 76 76 VAL HG12 H 1 0.52 . . 1 . . . . . . . . 4262 1 587 . 1 1 76 76 VAL HG13 H 1 0.52 . . 1 . . . . . . . . 4262 1 588 . 1 1 77 77 HIS N N 15 113.80 . . 1 . . . . . . . . 4262 1 589 . 1 1 77 77 HIS H H 1 8.79 . . 1 . . . . . . . . 4262 1 590 . 1 1 77 77 HIS HA H 1 5.48 . . 1 . . . . . . . . 4262 1 591 . 1 1 77 77 HIS HB2 H 1 3.07 . . 1 . . . . . . . . 4262 1 592 . 1 1 77 77 HIS HB3 H 1 3.52 . . 1 . . . . . . . . 4262 1 593 . 1 1 77 77 HIS HE1 H 1 8.36 . . 1 . . . . . . . . 4262 1 594 . 1 1 77 77 HIS HD2 H 1 7.35 . . 1 . . . . . . . . 4262 1 595 . 1 1 78 78 ASP N N 15 114.70 . . 1 . . . . . . . . 4262 1 596 . 1 1 78 78 ASP H H 1 7.34 . . 1 . . . . . . . . 4262 1 597 . 1 1 78 78 ASP HA H 1 4.64 . . 1 . . . . . . . . 4262 1 598 . 1 1 78 78 ASP HB2 H 1 2.94 . . 1 . . . . . . . . 4262 1 599 . 1 1 78 78 ASP HB3 H 1 2.94 . . 1 . . . . . . . . 4262 1 600 . 1 1 79 79 VAL N N 15 119.20 . . 1 . . . . . . . . 4262 1 601 . 1 1 79 79 VAL H H 1 8.32 . . 1 . . . . . . . . 4262 1 602 . 1 1 79 79 VAL HA H 1 3.42 . . 1 . . . . . . . . 4262 1 603 . 1 1 79 79 VAL HB H 1 1.82 . . 1 . . . . . . . . 4262 1 604 . 1 1 79 79 VAL HG21 H 1 0.66 . . 2 . . . . . . . . 4262 1 605 . 1 1 79 79 VAL HG22 H 1 0.66 . . 2 . . . . . . . . 4262 1 606 . 1 1 79 79 VAL HG23 H 1 0.66 . . 2 . . . . . . . . 4262 1 607 . 1 1 79 79 VAL HG11 H 1 0.59 . . 2 . . . . . . . . 4262 1 608 . 1 1 79 79 VAL HG12 H 1 0.59 . . 2 . . . . . . . . 4262 1 609 . 1 1 79 79 VAL HG13 H 1 0.59 . . 2 . . . . . . . . 4262 1 610 . 1 1 80 80 ALA N N 15 123.20 . . 1 . . . . . . . . 4262 1 611 . 1 1 80 80 ALA H H 1 8.38 . . 1 . . . . . . . . 4262 1 612 . 1 1 80 80 ALA HA H 1 4.33 . . 1 . . . . . . . . 4262 1 613 . 1 1 80 80 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 4262 1 614 . 1 1 80 80 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 4262 1 615 . 1 1 80 80 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 4262 1 616 . 1 1 81 81 ALA N N 15 120.30 . . 1 . . . . . . . . 4262 1 617 . 1 1 81 81 ALA H H 1 8.23 . . 1 . . . . . . . . 4262 1 618 . 1 1 81 81 ALA HA H 1 4.34 . . 1 . . . . . . . . 4262 1 619 . 1 1 81 81 ALA HB1 H 1 1.67 . . 1 . . . . . . . . 4262 1 620 . 1 1 81 81 ALA HB2 H 1 1.67 . . 1 . . . . . . . . 4262 1 621 . 1 1 81 81 ALA HB3 H 1 1.67 . . 1 . . . . . . . . 4262 1 622 . 1 1 82 82 VAL N N 15 119.40 . . 1 . . . . . . . . 4262 1 623 . 1 1 82 82 VAL H H 1 7.70 . . 1 . . . . . . . . 4262 1 624 . 1 1 82 82 VAL HA H 1 3.54 . . 1 . . . . . . . . 4262 1 625 . 1 1 82 82 VAL HB H 1 2.49 . . 1 . . . . . . . . 4262 1 626 . 1 1 82 82 VAL HG21 H 1 0.80 . . 1 . . . . . . . . 4262 1 627 . 1 1 82 82 VAL HG22 H 1 0.80 . . 1 . . . . . . . . 4262 1 628 . 1 1 82 82 VAL HG23 H 1 0.80 . . 1 . . . . . . . . 4262 1 629 . 1 1 82 82 VAL HG11 H 1 1.11 . . 1 . . . . . . . . 4262 1 630 . 1 1 82 82 VAL HG12 H 1 1.11 . . 1 . . . . . . . . 4262 1 631 . 1 1 82 82 VAL HG13 H 1 1.11 . . 1 . . . . . . . . 4262 1 632 . 1 1 83 83 PHE N N 15 117.80 . . 1 . . . . . . . . 4262 1 633 . 1 1 83 83 PHE H H 1 7.90 . . 1 . . . . . . . . 4262 1 634 . 1 1 83 83 PHE HA H 1 4.55 . . 1 . . . . . . . . 4262 1 635 . 1 1 83 83 PHE HB2 H 1 3.03 . . 1 . . . . . . . . 4262 1 636 . 1 1 83 83 PHE HB3 H 1 3.36 . . 1 . . . . . . . . 4262 1 637 . 1 1 83 83 PHE HD1 H 1 7.39 . . 3 . . . . . . . . 4262 1 638 . 1 1 83 83 PHE HE1 H 1 7.39 . . 3 . . . . . . . . 4262 1 639 . 1 1 84 84 ALA N N 15 122.50 . . 1 . . . . . . . . 4262 1 640 . 1 1 84 84 ALA H H 1 8.66 . . 1 . . . . . . . . 4262 1 641 . 1 1 84 84 ALA HA H 1 4.25 . . 1 . . . . . . . . 4262 1 642 . 1 1 84 84 ALA HB1 H 1 1.60 . . 1 . . . . . . . . 4262 1 643 . 1 1 84 84 ALA HB2 H 1 1.60 . . 1 . . . . . . . . 4262 1 644 . 1 1 84 84 ALA HB3 H 1 1.60 . . 1 . . . . . . . . 4262 1 645 . 1 1 85 85 TYR N N 15 120.00 . . 1 . . . . . . . . 4262 1 646 . 1 1 85 85 TYR H H 1 7.83 . . 1 . . . . . . . . 4262 1 647 . 1 1 85 85 TYR HA H 1 4.13 . . 1 . . . . . . . . 4262 1 648 . 1 1 85 85 TYR HB2 H 1 3.19 . . 1 . . . . . . . . 4262 1 649 . 1 1 85 85 TYR HB3 H 1 3.27 . . 1 . . . . . . . . 4262 1 650 . 1 1 85 85 TYR HD1 H 1 7.00 . . 3 . . . . . . . . 4262 1 651 . 1 1 85 85 TYR HE1 H 1 6.56 . . 3 . . . . . . . . 4262 1 652 . 1 1 86 86 ALA N N 15 122.70 . . 1 . . . . . . . . 4262 1 653 . 1 1 86 86 ALA H H 1 8.87 . . 1 . . . . . . . . 4262 1 654 . 1 1 86 86 ALA HA H 1 3.99 . . 1 . . . . . . . . 4262 1 655 . 1 1 86 86 ALA HB1 H 1 1.75 . . 1 . . . . . . . . 4262 1 656 . 1 1 86 86 ALA HB2 H 1 1.75 . . 1 . . . . . . . . 4262 1 657 . 1 1 86 86 ALA HB3 H 1 1.75 . . 1 . . . . . . . . 4262 1 658 . 1 1 87 87 LYS N N 15 117.80 . . 1 . . . . . . . . 4262 1 659 . 1 1 87 87 LYS H H 1 8.23 . . 1 . . . . . . . . 4262 1 660 . 1 1 87 87 LYS HA H 1 4.08 . . 1 . . . . . . . . 4262 1 661 . 1 1 87 87 LYS HB2 H 1 2.00 . . 1 . . . . . . . . 4262 1 662 . 1 1 87 87 LYS HB3 H 1 2.00 . . 1 . . . . . . . . 4262 1 663 . 1 1 87 87 LYS HG2 H 1 1.73 . . 2 . . . . . . . . 4262 1 664 . 1 1 87 87 LYS HG3 H 1 1.61 . . 2 . . . . . . . . 4262 1 665 . 1 1 88 88 GLN N N 15 114.50 . . 1 . . . . . . . . 4262 1 666 . 1 1 88 88 GLN H H 1 7.27 . . 1 . . . . . . . . 4262 1 667 . 1 1 88 88 GLN HA H 1 4.11 . . 1 . . . . . . . . 4262 1 668 . 1 1 88 88 GLN HB2 H 1 1.86 . . 1 . . . . . . . . 4262 1 669 . 1 1 88 88 GLN HB3 H 1 1.86 . . 1 . . . . . . . . 4262 1 670 . 1 1 88 88 GLN HG2 H 1 2.30 . . 2 . . . . . . . . 4262 1 671 . 1 1 88 88 GLN HG3 H 1 2.44 . . 2 . . . . . . . . 4262 1 672 . 1 1 88 88 GLN HE21 H 1 6.82 . . 1 . . . . . . . . 4262 1 673 . 1 1 88 88 GLN HE22 H 1 7.31 . . 1 . . . . . . . . 4262 1 674 . 1 1 88 88 GLN NE2 N 15 111.00 . . 1 . . . . . . . . 4262 1 675 . 1 1 89 89 HIS N N 15 117.50 . . 1 . . . . . . . . 4262 1 676 . 1 1 89 89 HIS H H 1 7.54 . . 1 . . . . . . . . 4262 1 677 . 1 1 89 89 HIS HA H 1 4.82 . . 1 . . . . . . . . 4262 1 678 . 1 1 89 89 HIS HB2 H 1 2.72 . . 1 . . . . . . . . 4262 1 679 . 1 1 89 89 HIS HB3 H 1 3.47 . . 1 . . . . . . . . 4262 1 680 . 1 1 89 89 HIS HE1 H 1 8.28 . . 1 . . . . . . . . 4262 1 681 . 1 1 89 89 HIS HD2 H 1 6.59 . . 1 . . . . . . . . 4262 1 682 . 1 1 90 90 PRO HD2 H 1 3.50 . . 2 . . . . . . . . 4262 1 683 . 1 1 90 90 PRO HD3 H 1 3.31 . . 2 . . . . . . . . 4262 1 684 . 1 1 91 91 ASP N N 15 116.60 . . 1 . . . . . . . . 4262 1 685 . 1 1 91 91 ASP H H 1 8.86 . . 1 . . . . . . . . 4262 1 686 . 1 1 91 91 ASP HA H 1 4.55 . . 1 . . . . . . . . 4262 1 687 . 1 1 91 91 ASP HB2 H 1 2.75 . . 1 . . . . . . . . 4262 1 688 . 1 1 91 91 ASP HB3 H 1 2.75 . . 1 . . . . . . . . 4262 1 689 . 1 1 92 92 GLN N N 15 119.20 . . 1 . . . . . . . . 4262 1 690 . 1 1 92 92 GLN H H 1 7.83 . . 1 . . . . . . . . 4262 1 691 . 1 1 92 92 GLN HA H 1 4.86 . . 1 . . . . . . . . 4262 1 692 . 1 1 92 92 GLN HB2 H 1 2.24 . . 1 . . . . . . . . 4262 1 693 . 1 1 92 92 GLN HB3 H 1 2.00 . . 1 . . . . . . . . 4262 1 694 . 1 1 92 92 GLN HG2 H 1 2.37 . . 2 . . . . . . . . 4262 1 695 . 1 1 92 92 GLN HG3 H 1 2.24 . . 2 . . . . . . . . 4262 1 696 . 1 1 92 92 GLN HE21 H 1 6.25 . . 1 . . . . . . . . 4262 1 697 . 1 1 92 92 GLN HE22 H 1 6.93 . . 1 . . . . . . . . 4262 1 698 . 1 1 92 92 GLN NE2 N 15 107.90 . . 1 . . . . . . . . 4262 1 699 . 1 1 93 93 GLU N N 15 122.20 . . 1 . . . . . . . . 4262 1 700 . 1 1 93 93 GLU H H 1 8.33 . . 1 . . . . . . . . 4262 1 701 . 1 1 93 93 GLU HA H 1 4.39 . . 1 . . . . . . . . 4262 1 702 . 1 1 93 93 GLU HB2 H 1 1.85 . . 2 . . . . . . . . 4262 1 703 . 1 1 93 93 GLU HB3 H 1 2.03 . . 2 . . . . . . . . 4262 1 704 . 1 1 94 94 LEU N N 15 123.30 . . 1 . . . . . . . . 4262 1 705 . 1 1 94 94 LEU H H 1 8.51 . . 1 . . . . . . . . 4262 1 706 . 1 1 94 94 LEU HA H 1 4.97 . . 1 . . . . . . . . 4262 1 707 . 1 1 94 94 LEU HB2 H 1 1.70 . . 2 . . . . . . . . 4262 1 708 . 1 1 94 94 LEU HB3 H 1 1.64 . . 2 . . . . . . . . 4262 1 709 . 1 1 94 94 LEU HG H 1 1.49 . . 1 . . . . . . . . 4262 1 710 . 1 1 94 94 LEU HD11 H 1 0.78 . . 1 . . . . . . . . 4262 1 711 . 1 1 94 94 LEU HD12 H 1 0.78 . . 1 . . . . . . . . 4262 1 712 . 1 1 94 94 LEU HD13 H 1 0.78 . . 1 . . . . . . . . 4262 1 713 . 1 1 94 94 LEU HD21 H 1 0.78 . . 1 . . . . . . . . 4262 1 714 . 1 1 94 94 LEU HD22 H 1 0.78 . . 1 . . . . . . . . 4262 1 715 . 1 1 94 94 LEU HD23 H 1 0.78 . . 1 . . . . . . . . 4262 1 716 . 1 1 95 95 VAL N N 15 126.70 . . 1 . . . . . . . . 4262 1 717 . 1 1 95 95 VAL H H 1 9.47 . . 1 . . . . . . . . 4262 1 718 . 1 1 95 95 VAL HA H 1 4.86 . . 1 . . . . . . . . 4262 1 719 . 1 1 95 95 VAL HB H 1 1.90 . . 1 . . . . . . . . 4262 1 720 . 1 1 95 95 VAL HG21 H 1 0.94 . . 2 . . . . . . . . 4262 1 721 . 1 1 95 95 VAL HG22 H 1 0.94 . . 2 . . . . . . . . 4262 1 722 . 1 1 95 95 VAL HG23 H 1 0.94 . . 2 . . . . . . . . 4262 1 723 . 1 1 95 95 VAL HG11 H 1 0.89 . . 2 . . . . . . . . 4262 1 724 . 1 1 95 95 VAL HG12 H 1 0.89 . . 2 . . . . . . . . 4262 1 725 . 1 1 95 95 VAL HG13 H 1 0.89 . . 2 . . . . . . . . 4262 1 726 . 1 1 96 96 ILE N N 15 128.00 . . 1 . . . . . . . . 4262 1 727 . 1 1 96 96 ILE H H 1 9.77 . . 1 . . . . . . . . 4262 1 728 . 1 1 96 96 ILE HA H 1 4.53 . . 1 . . . . . . . . 4262 1 729 . 1 1 96 96 ILE HB H 1 2.58 . . 1 . . . . . . . . 4262 1 730 . 1 1 96 96 ILE HG13 H 1 1.42 . . 2 . . . . . . . . 4262 1 731 . 1 1 96 96 ILE HG12 H 1 0.90 . . 2 . . . . . . . . 4262 1 732 . 1 1 96 96 ILE HG21 H 1 0.53 . . 1 . . . . . . . . 4262 1 733 . 1 1 96 96 ILE HG22 H 1 0.53 . . 1 . . . . . . . . 4262 1 734 . 1 1 96 96 ILE HG23 H 1 0.53 . . 1 . . . . . . . . 4262 1 735 . 1 1 96 96 ILE HD11 H 1 -0.07 . . 1 . . . . . . . . 4262 1 736 . 1 1 96 96 ILE HD12 H 1 -0.07 . . 1 . . . . . . . . 4262 1 737 . 1 1 96 96 ILE HD13 H 1 -0.07 . . 1 . . . . . . . . 4262 1 738 . 1 1 97 97 ALA N N 15 128.40 . . 1 . . . . . . . . 4262 1 739 . 1 1 97 97 ALA H H 1 9.15 . . 1 . . . . . . . . 4262 1 740 . 1 1 97 97 ALA HA H 1 6.01 . . 1 . . . . . . . . 4262 1 741 . 1 1 97 97 ALA HB1 H 1 1.77 . . 1 . . . . . . . . 4262 1 742 . 1 1 97 97 ALA HB2 H 1 1.77 . . 1 . . . . . . . . 4262 1 743 . 1 1 97 97 ALA HB3 H 1 1.77 . . 1 . . . . . . . . 4262 1 744 . 1 1 98 98 GLY N N 15 102.70 . . 1 . . . . . . . . 4262 1 745 . 1 1 98 98 GLY H H 1 5.97 . . 1 . . . . . . . . 4262 1 746 . 1 1 98 98 GLY HA2 H 1 2.23 . . 2 . . . . . . . . 4262 1 747 . 1 1 98 98 GLY HA3 H 1 4.18 . . 2 . . . . . . . . 4262 1 748 . 1 1 99 99 GLY N N 15 108.20 . . 1 . . . . . . . . 4262 1 749 . 1 1 99 99 GLY H H 1 7.81 . . 1 . . . . . . . . 4262 1 750 . 1 1 99 99 GLY HA2 H 1 3.74 . . 2 . . . . . . . . 4262 1 751 . 1 1 99 99 GLY HA3 H 1 4.05 . . 2 . . . . . . . . 4262 1 752 . 1 1 100 100 ALA N N 15 124.10 . . 1 . . . . . . . . 4262 1 753 . 1 1 100 100 ALA H H 1 9.04 . . 1 . . . . . . . . 4262 1 754 . 1 1 100 100 ALA HA H 1 4.01 . . 1 . . . . . . . . 4262 1 755 . 1 1 100 100 ALA HB1 H 1 1.50 . . 1 . . . . . . . . 4262 1 756 . 1 1 100 100 ALA HB2 H 1 1.50 . . 1 . . . . . . . . 4262 1 757 . 1 1 100 100 ALA HB3 H 1 1.50 . . 1 . . . . . . . . 4262 1 758 . 1 1 101 101 GLN N N 15 115.20 . . 1 . . . . . . . . 4262 1 759 . 1 1 101 101 GLN H H 1 8.89 . . 1 . . . . . . . . 4262 1 760 . 1 1 101 101 GLN HA H 1 4.18 . . 1 . . . . . . . . 4262 1 761 . 1 1 101 101 GLN HB2 H 1 2.10 . . 1 . . . . . . . . 4262 1 762 . 1 1 101 101 GLN HB3 H 1 1.47 . . 1 . . . . . . . . 4262 1 763 . 1 1 101 101 GLN HG2 H 1 2.55 . . 2 . . . . . . . . 4262 1 764 . 1 1 101 101 GLN HG3 H 1 2.38 . . 2 . . . . . . . . 4262 1 765 . 1 1 101 101 GLN HE21 H 1 7.08 . . 1 . . . . . . . . 4262 1 766 . 1 1 101 101 GLN HE22 H 1 7.57 . . 1 . . . . . . . . 4262 1 767 . 1 1 101 101 GLN NE2 N 15 112.70 . . 1 . . . . . . . . 4262 1 768 . 1 1 102 102 ILE N N 15 121.50 . . 1 . . . . . . . . 4262 1 769 . 1 1 102 102 ILE H H 1 7.22 . . 1 . . . . . . . . 4262 1 770 . 1 1 102 102 ILE HA H 1 3.83 . . 1 . . . . . . . . 4262 1 771 . 1 1 102 102 ILE HB H 1 1.79 . . 1 . . . . . . . . 4262 1 772 . 1 1 102 102 ILE HG13 H 1 1.46 . . 2 . . . . . . . . 4262 1 773 . 1 1 102 102 ILE HG12 H 1 1.17 . . 2 . . . . . . . . 4262 1 774 . 1 1 102 102 ILE HG21 H 1 0.69 . . 1 . . . . . . . . 4262 1 775 . 1 1 102 102 ILE HG22 H 1 0.69 . . 1 . . . . . . . . 4262 1 776 . 1 1 102 102 ILE HG23 H 1 0.69 . . 1 . . . . . . . . 4262 1 777 . 1 1 102 102 ILE HD11 H 1 0.65 . . 1 . . . . . . . . 4262 1 778 . 1 1 102 102 ILE HD12 H 1 0.65 . . 1 . . . . . . . . 4262 1 779 . 1 1 102 102 ILE HD13 H 1 0.65 . . 1 . . . . . . . . 4262 1 780 . 1 1 103 103 PHE N N 15 117.90 . . 1 . . . . . . . . 4262 1 781 . 1 1 103 103 PHE H H 1 7.74 . . 1 . . . . . . . . 4262 1 782 . 1 1 103 103 PHE HA H 1 4.02 . . 1 . . . . . . . . 4262 1 783 . 1 1 103 103 PHE HB2 H 1 2.74 . . 1 . . . . . . . . 4262 1 784 . 1 1 103 103 PHE HB3 H 1 2.52 . . 1 . . . . . . . . 4262 1 785 . 1 1 103 103 PHE HD1 H 1 5.83 . . 3 . . . . . . . . 4262 1 786 . 1 1 103 103 PHE HE1 H 1 7.03 . . 3 . . . . . . . . 4262 1 787 . 1 1 103 103 PHE HZ H 1 7.44 . . 1 . . . . . . . . 4262 1 788 . 1 1 104 104 THR N N 15 114.30 . . 1 . . . . . . . . 4262 1 789 . 1 1 104 104 THR H H 1 8.32 . . 1 . . . . . . . . 4262 1 790 . 1 1 104 104 THR HA H 1 3.73 . . 1 . . . . . . . . 4262 1 791 . 1 1 104 104 THR HB H 1 4.25 . . 1 . . . . . . . . 4262 1 792 . 1 1 104 104 THR HG21 H 1 1.26 . . 1 . . . . . . . . 4262 1 793 . 1 1 104 104 THR HG22 H 1 1.26 . . 1 . . . . . . . . 4262 1 794 . 1 1 104 104 THR HG23 H 1 1.26 . . 1 . . . . . . . . 4262 1 795 . 1 1 105 105 ALA N N 15 122.30 . . 1 . . . . . . . . 4262 1 796 . 1 1 105 105 ALA H H 1 7.26 . . 1 . . . . . . . . 4262 1 797 . 1 1 105 105 ALA HA H 1 4.09 . . 1 . . . . . . . . 4262 1 798 . 1 1 105 105 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4262 1 799 . 1 1 105 105 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4262 1 800 . 1 1 105 105 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4262 1 801 . 1 1 106 106 PHE N N 15 112.40 . . 1 . . . . . . . . 4262 1 802 . 1 1 106 106 PHE H H 1 7.45 . . 1 . . . . . . . . 4262 1 803 . 1 1 106 106 PHE HA H 1 4.98 . . 1 . . . . . . . . 4262 1 804 . 1 1 106 106 PHE HB2 H 1 2.97 . . 1 . . . . . . . . 4262 1 805 . 1 1 106 106 PHE HB3 H 1 3.91 . . 1 . . . . . . . . 4262 1 806 . 1 1 106 106 PHE HD1 H 1 7.64 . . 3 . . . . . . . . 4262 1 807 . 1 1 106 106 PHE HE1 H 1 6.81 . . 3 . . . . . . . . 4262 1 808 . 1 1 106 106 PHE HZ H 1 6.89 . . 1 . . . . . . . . 4262 1 809 . 1 1 107 107 LYS N N 15 120.60 . . 1 . . . . . . . . 4262 1 810 . 1 1 107 107 LYS H H 1 7.58 . . 1 . . . . . . . . 4262 1 811 . 1 1 107 107 LYS HA H 1 4.08 . . 1 . . . . . . . . 4262 1 812 . 1 1 107 107 LYS HB2 H 1 2.03 . . 1 . . . . . . . . 4262 1 813 . 1 1 107 107 LYS HB3 H 1 2.03 . . 1 . . . . . . . . 4262 1 814 . 1 1 107 107 LYS HG2 H 1 1.66 . . 2 . . . . . . . . 4262 1 815 . 1 1 107 107 LYS HG3 H 1 1.77 . . 2 . . . . . . . . 4262 1 816 . 1 1 107 107 LYS HD2 H 1 1.40 . . 1 . . . . . . . . 4262 1 817 . 1 1 108 108 ASP N N 15 118.10 . . 1 . . . . . . . . 4262 1 818 . 1 1 108 108 ASP H H 1 8.64 . . 1 . . . . . . . . 4262 1 819 . 1 1 108 108 ASP HA H 1 4.81 . . 1 . . . . . . . . 4262 1 820 . 1 1 108 108 ASP HB2 H 1 2.56 . . 1 . . . . . . . . 4262 1 821 . 1 1 108 108 ASP HB3 H 1 2.83 . . 1 . . . . . . . . 4262 1 822 . 1 1 109 109 ASP N N 15 118.20 . . 1 . . . . . . . . 4262 1 823 . 1 1 109 109 ASP H H 1 7.99 . . 1 . . . . . . . . 4262 1 824 . 1 1 109 109 ASP HA H 1 4.94 . . 1 . . . . . . . . 4262 1 825 . 1 1 109 109 ASP HB2 H 1 2.67 . . 1 . . . . . . . . 4262 1 826 . 1 1 109 109 ASP HB3 H 1 3.12 . . 1 . . . . . . . . 4262 1 827 . 1 1 110 110 VAL N N 15 117.20 . . 1 . . . . . . . . 4262 1 828 . 1 1 110 110 VAL H H 1 7.03 . . 1 . . . . . . . . 4262 1 829 . 1 1 110 110 VAL HA H 1 3.87 . . 1 . . . . . . . . 4262 1 830 . 1 1 110 110 VAL HB H 1 1.28 . . 1 . . . . . . . . 4262 1 831 . 1 1 110 110 VAL HG21 H 1 0.44 . . 1 . . . . . . . . 4262 1 832 . 1 1 110 110 VAL HG22 H 1 0.44 . . 1 . . . . . . . . 4262 1 833 . 1 1 110 110 VAL HG23 H 1 0.44 . . 1 . . . . . . . . 4262 1 834 . 1 1 110 110 VAL HG11 H 1 0.38 . . 1 . . . . . . . . 4262 1 835 . 1 1 110 110 VAL HG12 H 1 0.38 . . 1 . . . . . . . . 4262 1 836 . 1 1 110 110 VAL HG13 H 1 0.38 . . 1 . . . . . . . . 4262 1 837 . 1 1 111 111 ASP N N 15 121.60 . . 1 . . . . . . . . 4262 1 838 . 1 1 111 111 ASP H H 1 8.50 . . 1 . . . . . . . . 4262 1 839 . 1 1 111 111 ASP HA H 1 5.01 . . 1 . . . . . . . . 4262 1 840 . 1 1 111 111 ASP HB2 H 1 2.75 . . 2 . . . . . . . . 4262 1 841 . 1 1 111 111 ASP HB3 H 1 3.01 . . 2 . . . . . . . . 4262 1 842 . 1 1 112 112 THR N N 15 117.40 . . 1 . . . . . . . . 4262 1 843 . 1 1 112 112 THR H H 1 7.74 . . 1 . . . . . . . . 4262 1 844 . 1 1 112 112 THR HA H 1 5.59 . . 1 . . . . . . . . 4262 1 845 . 1 1 112 112 THR HB H 1 3.93 . . 1 . . . . . . . . 4262 1 846 . 1 1 112 112 THR HG21 H 1 1.42 . . 1 . . . . . . . . 4262 1 847 . 1 1 112 112 THR HG22 H 1 1.42 . . 1 . . . . . . . . 4262 1 848 . 1 1 112 112 THR HG23 H 1 1.42 . . 1 . . . . . . . . 4262 1 849 . 1 1 113 113 LEU N N 15 125.30 . . 1 . . . . . . . . 4262 1 850 . 1 1 113 113 LEU H H 1 9.61 . . 1 . . . . . . . . 4262 1 851 . 1 1 113 113 LEU HA H 1 5.02 . . 1 . . . . . . . . 4262 1 852 . 1 1 113 113 LEU HB2 H 1 1.92 . . 1 . . . . . . . . 4262 1 853 . 1 1 113 113 LEU HB3 H 1 1.43 . . 1 . . . . . . . . 4262 1 854 . 1 1 113 113 LEU HG H 1 0.92 . . 1 . . . . . . . . 4262 1 855 . 1 1 113 113 LEU HD11 H 1 -0.96 . . 1 . . . . . . . . 4262 1 856 . 1 1 113 113 LEU HD12 H 1 -0.96 . . 1 . . . . . . . . 4262 1 857 . 1 1 113 113 LEU HD13 H 1 -0.96 . . 1 . . . . . . . . 4262 1 858 . 1 1 113 113 LEU HD21 H 1 0.30 . . 1 . . . . . . . . 4262 1 859 . 1 1 113 113 LEU HD22 H 1 0.30 . . 1 . . . . . . . . 4262 1 860 . 1 1 113 113 LEU HD23 H 1 0.30 . . 1 . . . . . . . . 4262 1 861 . 1 1 114 114 LEU N N 15 126.00 . . 1 . . . . . . . . 4262 1 862 . 1 1 114 114 LEU H H 1 9.40 . . 1 . . . . . . . . 4262 1 863 . 1 1 114 114 LEU HA H 1 5.38 . . 1 . . . . . . . . 4262 1 864 . 1 1 114 114 LEU HB2 H 1 2.60 . . 1 . . . . . . . . 4262 1 865 . 1 1 114 114 LEU HB3 H 1 1.69 . . 1 . . . . . . . . 4262 1 866 . 1 1 114 114 LEU HG H 1 1.81 . . 1 . . . . . . . . 4262 1 867 . 1 1 114 114 LEU HD11 H 1 1.00 . . 1 . . . . . . . . 4262 1 868 . 1 1 114 114 LEU HD12 H 1 1.00 . . 1 . . . . . . . . 4262 1 869 . 1 1 114 114 LEU HD13 H 1 1.00 . . 1 . . . . . . . . 4262 1 870 . 1 1 114 114 LEU HD21 H 1 1.08 . . 1 . . . . . . . . 4262 1 871 . 1 1 114 114 LEU HD22 H 1 1.08 . . 1 . . . . . . . . 4262 1 872 . 1 1 114 114 LEU HD23 H 1 1.08 . . 1 . . . . . . . . 4262 1 873 . 1 1 115 115 VAL N N 15 121.50 . . 1 . . . . . . . . 4262 1 874 . 1 1 115 115 VAL H H 1 7.93 . . 1 . . . . . . . . 4262 1 875 . 1 1 115 115 VAL HA H 1 4.33 . . 1 . . . . . . . . 4262 1 876 . 1 1 115 115 VAL HB H 1 0.58 . . 1 . . . . . . . . 4262 1 877 . 1 1 115 115 VAL HG21 H 1 0.63 . . 1 . . . . . . . . 4262 1 878 . 1 1 115 115 VAL HG22 H 1 0.63 . . 1 . . . . . . . . 4262 1 879 . 1 1 115 115 VAL HG23 H 1 0.63 . . 1 . . . . . . . . 4262 1 880 . 1 1 115 115 VAL HG11 H 1 -0.02 . . 1 . . . . . . . . 4262 1 881 . 1 1 115 115 VAL HG12 H 1 -0.02 . . 1 . . . . . . . . 4262 1 882 . 1 1 115 115 VAL HG13 H 1 -0.02 . . 1 . . . . . . . . 4262 1 883 . 1 1 116 116 THR N N 15 125.50 . . 1 . . . . . . . . 4262 1 884 . 1 1 116 116 THR H H 1 8.50 . . 1 . . . . . . . . 4262 1 885 . 1 1 116 116 THR HA H 1 4.83 . . 1 . . . . . . . . 4262 1 886 . 1 1 116 116 THR HB H 1 4.08 . . 1 . . . . . . . . 4262 1 887 . 1 1 116 116 THR HG21 H 1 0.55 . . 1 . . . . . . . . 4262 1 888 . 1 1 116 116 THR HG22 H 1 0.55 . . 1 . . . . . . . . 4262 1 889 . 1 1 116 116 THR HG23 H 1 0.55 . . 1 . . . . . . . . 4262 1 890 . 1 1 116 116 THR HG1 H 1 5.27 . . 1 . . . . . . . . 4262 1 891 . 1 1 117 117 ARG N N 15 127.30 . . 1 . . . . . . . . 4262 1 892 . 1 1 117 117 ARG H H 1 9.16 . . 1 . . . . . . . . 4262 1 893 . 1 1 117 117 ARG HA H 1 4.72 . . 1 . . . . . . . . 4262 1 894 . 1 1 117 117 ARG HB2 H 1 1.37 . . 1 . . . . . . . . 4262 1 895 . 1 1 117 117 ARG HB3 H 1 1.75 . . 1 . . . . . . . . 4262 1 896 . 1 1 117 117 ARG HG2 H 1 1.27 . . 2 . . . . . . . . 4262 1 897 . 1 1 117 117 ARG HG3 H 1 1.17 . . 2 . . . . . . . . 4262 1 898 . 1 1 117 117 ARG HD2 H 1 2.90 . . 2 . . . . . . . . 4262 1 899 . 1 1 117 117 ARG HD3 H 1 3.24 . . 2 . . . . . . . . 4262 1 900 . 1 1 117 117 ARG HE H 1 8.31 . . 1 . . . . . . . . 4262 1 901 . 1 1 117 117 ARG NE N 15 84.80 . . 1 . . . . . . . . 4262 1 902 . 1 1 118 118 LEU N N 15 130.20 . . 1 . . . . . . . . 4262 1 903 . 1 1 118 118 LEU H H 1 9.10 . . 1 . . . . . . . . 4262 1 904 . 1 1 118 118 LEU HA H 1 4.54 . . 1 . . . . . . . . 4262 1 905 . 1 1 118 118 LEU HB2 H 1 1.07 . . 1 . . . . . . . . 4262 1 906 . 1 1 118 118 LEU HB3 H 1 1.88 . . 1 . . . . . . . . 4262 1 907 . 1 1 118 118 LEU HG H 1 0.95 . . 1 . . . . . . . . 4262 1 908 . 1 1 118 118 LEU HD11 H 1 -0.24 . . 1 . . . . . . . . 4262 1 909 . 1 1 118 118 LEU HD12 H 1 -0.24 . . 1 . . . . . . . . 4262 1 910 . 1 1 118 118 LEU HD13 H 1 -0.24 . . 1 . . . . . . . . 4262 1 911 . 1 1 118 118 LEU HD21 H 1 -0.57 . . 1 . . . . . . . . 4262 1 912 . 1 1 118 118 LEU HD22 H 1 -0.57 . . 1 . . . . . . . . 4262 1 913 . 1 1 118 118 LEU HD23 H 1 -0.57 . . 1 . . . . . . . . 4262 1 914 . 1 1 119 119 ALA N N 15 120.30 . . 1 . . . . . . . . 4262 1 915 . 1 1 119 119 ALA H H 1 8.36 . . 1 . . . . . . . . 4262 1 916 . 1 1 119 119 ALA HA H 1 4.05 . . 1 . . . . . . . . 4262 1 917 . 1 1 119 119 ALA HB1 H 1 1.37 . . 1 . . . . . . . . 4262 1 918 . 1 1 119 119 ALA HB2 H 1 1.37 . . 1 . . . . . . . . 4262 1 919 . 1 1 119 119 ALA HB3 H 1 1.37 . . 1 . . . . . . . . 4262 1 920 . 1 1 120 120 GLY N N 15 103.40 . . 1 . . . . . . . . 4262 1 921 . 1 1 120 120 GLY H H 1 8.09 . . 1 . . . . . . . . 4262 1 922 . 1 1 120 120 GLY HA2 H 1 4.21 . . 2 . . . . . . . . 4262 1 923 . 1 1 120 120 GLY HA3 H 1 3.55 . . 2 . . . . . . . . 4262 1 924 . 1 1 121 121 SER N N 15 111.70 . . 1 . . . . . . . . 4262 1 925 . 1 1 121 121 SER H H 1 7.64 . . 1 . . . . . . . . 4262 1 926 . 1 1 121 121 SER HA H 1 5.05 . . 1 . . . . . . . . 4262 1 927 . 1 1 121 121 SER HB2 H 1 3.61 . . 2 . . . . . . . . 4262 1 928 . 1 1 121 121 SER HB3 H 1 3.50 . . 2 . . . . . . . . 4262 1 929 . 1 1 122 122 PHE N N 15 126.40 . . 1 . . . . . . . . 4262 1 930 . 1 1 122 122 PHE H H 1 9.69 . . 1 . . . . . . . . 4262 1 931 . 1 1 122 122 PHE HA H 1 4.76 . . 1 . . . . . . . . 4262 1 932 . 1 1 122 122 PHE HB2 H 1 2.91 . . 1 . . . . . . . . 4262 1 933 . 1 1 122 122 PHE HB3 H 1 3.38 . . 1 . . . . . . . . 4262 1 934 . 1 1 122 122 PHE HD1 H 1 7.52 . . 3 . . . . . . . . 4262 1 935 . 1 1 122 122 PHE HE1 H 1 7.17 . . 3 . . . . . . . . 4262 1 936 . 1 1 122 122 PHE HZ H 1 6.99 . . 1 . . . . . . . . 4262 1 937 . 1 1 123 123 GLU N N 15 119.30 . . 1 . . . . . . . . 4262 1 938 . 1 1 123 123 GLU H H 1 8.31 . . 1 . . . . . . . . 4262 1 939 . 1 1 123 123 GLU HA H 1 4.62 . . 1 . . . . . . . . 4262 1 940 . 1 1 123 123 GLU HB2 H 1 2.02 . . 1 . . . . . . . . 4262 1 941 . 1 1 123 123 GLU HB3 H 1 2.02 . . 1 . . . . . . . . 4262 1 942 . 1 1 123 123 GLU HG2 H 1 2.34 . . 2 . . . . . . . . 4262 1 943 . 1 1 123 123 GLU HG3 H 1 2.23 . . 2 . . . . . . . . 4262 1 944 . 1 1 124 124 GLY N N 15 108.00 . . 1 . . . . . . . . 4262 1 945 . 1 1 124 124 GLY H H 1 8.20 . . 1 . . . . . . . . 4262 1 946 . 1 1 124 124 GLY HA2 H 1 4.16 . . 2 . . . . . . . . 4262 1 947 . 1 1 124 124 GLY HA3 H 1 4.05 . . 2 . . . . . . . . 4262 1 948 . 1 1 125 125 ASP N N 15 115.70 . . 1 . . . . . . . . 4262 1 949 . 1 1 125 125 ASP H H 1 8.49 . . 1 . . . . . . . . 4262 1 950 . 1 1 125 125 ASP HA H 1 4.96 . . 1 . . . . . . . . 4262 1 951 . 1 1 125 125 ASP HB2 H 1 3.01 . . 1 . . . . . . . . 4262 1 952 . 1 1 125 125 ASP HB3 H 1 2.64 . . 1 . . . . . . . . 4262 1 953 . 1 1 126 126 THR N N 15 116.90 . . 1 . . . . . . . . 4262 1 954 . 1 1 126 126 THR H H 1 7.71 . . 1 . . . . . . . . 4262 1 955 . 1 1 126 126 THR HA H 1 4.63 . . 1 . . . . . . . . 4262 1 956 . 1 1 126 126 THR HB H 1 3.76 . . 1 . . . . . . . . 4262 1 957 . 1 1 126 126 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4262 1 958 . 1 1 126 126 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4262 1 959 . 1 1 126 126 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4262 1 960 . 1 1 127 127 LYS N N 15 127.90 . . 1 . . . . . . . . 4262 1 961 . 1 1 127 127 LYS H H 1 8.76 . . 1 . . . . . . . . 4262 1 962 . 1 1 127 127 LYS HA H 1 5.07 . . 1 . . . . . . . . 4262 1 963 . 1 1 127 127 LYS HB2 H 1 1.69 . . 1 . . . . . . . . 4262 1 964 . 1 1 127 127 LYS HB3 H 1 1.89 . . 1 . . . . . . . . 4262 1 965 . 1 1 127 127 LYS HG2 H 1 1.50 . . 2 . . . . . . . . 4262 1 966 . 1 1 128 128 MET N N 15 119.30 . . 1 . . . . . . . . 4262 1 967 . 1 1 128 128 MET H H 1 8.90 . . 1 . . . . . . . . 4262 1 968 . 1 1 128 128 MET HA H 1 4.07 . . 1 . . . . . . . . 4262 1 969 . 1 1 128 128 MET HB2 H 1 1.84 . . 1 . . . . . . . . 4262 1 970 . 1 1 128 128 MET HB3 H 1 2.02 . . 1 . . . . . . . . 4262 1 971 . 1 1 128 128 MET HE1 H 1 -0.34 . . 1 . . . . . . . . 4262 1 972 . 1 1 128 128 MET HE2 H 1 -0.34 . . 1 . . . . . . . . 4262 1 973 . 1 1 128 128 MET HE3 H 1 -0.34 . . 1 . . . . . . . . 4262 1 974 . 1 1 129 129 ILE N N 15 117.40 . . 1 . . . . . . . . 4262 1 975 . 1 1 129 129 ILE H H 1 7.47 . . 1 . . . . . . . . 4262 1 976 . 1 1 129 129 ILE HA H 1 4.34 . . 1 . . . . . . . . 4262 1 977 . 1 1 129 129 ILE HB H 1 1.97 . . 1 . . . . . . . . 4262 1 978 . 1 1 129 129 ILE HG13 H 1 1.31 . . 2 . . . . . . . . 4262 1 979 . 1 1 129 129 ILE HG12 H 1 0.64 . . 2 . . . . . . . . 4262 1 980 . 1 1 129 129 ILE HG21 H 1 1.12 . . 1 . . . . . . . . 4262 1 981 . 1 1 129 129 ILE HG22 H 1 1.12 . . 1 . . . . . . . . 4262 1 982 . 1 1 129 129 ILE HG23 H 1 1.12 . . 1 . . . . . . . . 4262 1 983 . 1 1 129 129 ILE HD11 H 1 0.76 . . 1 . . . . . . . . 4262 1 984 . 1 1 129 129 ILE HD12 H 1 0.76 . . 1 . . . . . . . . 4262 1 985 . 1 1 129 129 ILE HD13 H 1 0.76 . . 1 . . . . . . . . 4262 1 986 . 1 1 130 130 PRO HA H 1 4.50 . . 1 . . . . . . . . 4262 1 987 . 1 1 130 130 PRO HB2 H 1 1.85 . . 1 . . . . . . . . 4262 1 988 . 1 1 130 130 PRO HB3 H 1 2.29 . . 1 . . . . . . . . 4262 1 989 . 1 1 131 131 LEU N N 15 122.20 . . 1 . . . . . . . . 4262 1 990 . 1 1 131 131 LEU H H 1 7.49 . . 1 . . . . . . . . 4262 1 991 . 1 1 131 131 LEU HA H 1 4.36 . . 1 . . . . . . . . 4262 1 992 . 1 1 131 131 LEU HB2 H 1 0.50 . . 1 . . . . . . . . 4262 1 993 . 1 1 131 131 LEU HB3 H 1 0.21 . . 1 . . . . . . . . 4262 1 994 . 1 1 131 131 LEU HG H 1 1.27 . . 1 . . . . . . . . 4262 1 995 . 1 1 131 131 LEU HD11 H 1 -0.01 . . 1 . . . . . . . . 4262 1 996 . 1 1 131 131 LEU HD12 H 1 -0.01 . . 1 . . . . . . . . 4262 1 997 . 1 1 131 131 LEU HD13 H 1 -0.01 . . 1 . . . . . . . . 4262 1 998 . 1 1 131 131 LEU HD21 H 1 0.44 . . 1 . . . . . . . . 4262 1 999 . 1 1 131 131 LEU HD22 H 1 0.44 . . 1 . . . . . . . . 4262 1 1000 . 1 1 131 131 LEU HD23 H 1 0.44 . . 1 . . . . . . . . 4262 1 1001 . 1 1 132 132 ASN N N 15 119.10 . . 1 . . . . . . . . 4262 1 1002 . 1 1 132 132 ASN H H 1 8.84 . . 1 . . . . . . . . 4262 1 1003 . 1 1 132 132 ASN HA H 1 5.01 . . 1 . . . . . . . . 4262 1 1004 . 1 1 132 132 ASN HB2 H 1 3.05 . . 1 . . . . . . . . 4262 1 1005 . 1 1 132 132 ASN HB3 H 1 2.74 . . 1 . . . . . . . . 4262 1 1006 . 1 1 132 132 ASN HD21 H 1 6.88 . . 1 . . . . . . . . 4262 1 1007 . 1 1 132 132 ASN HD22 H 1 7.64 . . 1 . . . . . . . . 4262 1 1008 . 1 1 132 132 ASN ND2 N 15 112.20 . . 1 . . . . . . . . 4262 1 1009 . 1 1 133 133 TRP N N 15 123.70 . . 1 . . . . . . . . 4262 1 1010 . 1 1 133 133 TRP H H 1 7.79 . . 1 . . . . . . . . 4262 1 1011 . 1 1 133 133 TRP HA H 1 3.78 . . 1 . . . . . . . . 4262 1 1012 . 1 1 133 133 TRP HB2 H 1 2.98 . . 1 . . . . . . . . 4262 1 1013 . 1 1 133 133 TRP HB3 H 1 3.20 . . 1 . . . . . . . . 4262 1 1014 . 1 1 133 133 TRP HE1 H 1 10.05 . . 1 . . . . . . . . 4262 1 1015 . 1 1 133 133 TRP HD1 H 1 7.41 . . 1 . . . . . . . . 4262 1 1016 . 1 1 133 133 TRP HE3 H 1 5.68 . . 1 . . . . . . . . 4262 1 1017 . 1 1 133 133 TRP HZ3 H 1 4.58 . . 1 . . . . . . . . 4262 1 1018 . 1 1 133 133 TRP HH2 H 1 6.65 . . 1 . . . . . . . . 4262 1 1019 . 1 1 133 133 TRP HZ2 H 1 7.61 . . 1 . . . . . . . . 4262 1 1020 . 1 1 134 134 ASP N N 15 115.20 . . 1 . . . . . . . . 4262 1 1021 . 1 1 134 134 ASP H H 1 8.27 . . 1 . . . . . . . . 4262 1 1022 . 1 1 134 134 ASP HA H 1 4.77 . . 1 . . . . . . . . 4262 1 1023 . 1 1 134 134 ASP HB2 H 1 2.85 . . 2 . . . . . . . . 4262 1 1024 . 1 1 134 134 ASP HB3 H 1 2.77 . . 2 . . . . . . . . 4262 1 1025 . 1 1 135 135 ASP N N 15 117.60 . . 1 . . . . . . . . 4262 1 1026 . 1 1 135 135 ASP H H 1 8.03 . . 1 . . . . . . . . 4262 1 1027 . 1 1 135 135 ASP HA H 1 4.78 . . 1 . . . . . . . . 4262 1 1028 . 1 1 135 135 ASP HB2 H 1 2.76 . . 2 . . . . . . . . 4262 1 1029 . 1 1 135 135 ASP HB3 H 1 2.54 . . 2 . . . . . . . . 4262 1 1030 . 1 1 136 136 PHE N N 15 118.60 . . 1 . . . . . . . . 4262 1 1031 . 1 1 136 136 PHE H H 1 8.34 . . 1 . . . . . . . . 4262 1 1032 . 1 1 136 136 PHE HA H 1 5.21 . . 1 . . . . . . . . 4262 1 1033 . 1 1 136 136 PHE HB2 H 1 3.38 . . 1 . . . . . . . . 4262 1 1034 . 1 1 136 136 PHE HB3 H 1 3.25 . . 1 . . . . . . . . 4262 1 1035 . 1 1 136 136 PHE HD1 H 1 7.00 . . 3 . . . . . . . . 4262 1 1036 . 1 1 136 136 PHE HE1 H 1 6.88 . . 3 . . . . . . . . 4262 1 1037 . 1 1 136 136 PHE HZ H 1 7.00 . . 1 . . . . . . . . 4262 1 1038 . 1 1 137 137 THR N N 15 115.10 . . 1 . . . . . . . . 4262 1 1039 . 1 1 137 137 THR H H 1 9.39 . . 1 . . . . . . . . 4262 1 1040 . 1 1 137 137 THR HA H 1 4.90 . . 1 . . . . . . . . 4262 1 1041 . 1 1 137 137 THR HB H 1 3.99 . . 1 . . . . . . . . 4262 1 1042 . 1 1 137 137 THR HG21 H 1 1.22 . . 1 . . . . . . . . 4262 1 1043 . 1 1 137 137 THR HG22 H 1 1.22 . . 1 . . . . . . . . 4262 1 1044 . 1 1 137 137 THR HG23 H 1 1.22 . . 1 . . . . . . . . 4262 1 1045 . 1 1 138 138 LYS N N 15 131.25 . . 1 . . . . . . . . 4262 1 1046 . 1 1 138 138 LYS H H 1 8.58 . . 1 . . . . . . . . 4262 1 1047 . 1 1 138 138 LYS HA H 1 3.61 . . 1 . . . . . . . . 4262 1 1048 . 1 1 138 138 LYS HB2 H 1 -0.74 . . 1 . . . . . . . . 4262 1 1049 . 1 1 138 138 LYS HB3 H 1 1.13 . . 1 . . . . . . . . 4262 1 1050 . 1 1 138 138 LYS HG2 H 1 0.09 . . 2 . . . . . . . . 4262 1 1051 . 1 1 138 138 LYS HG3 H 1 0.58 . . 2 . . . . . . . . 4262 1 1052 . 1 1 138 138 LYS HD2 H 1 1.29 . . 2 . . . . . . . . 4262 1 1053 . 1 1 138 138 LYS HD3 H 1 1.19 . . 2 . . . . . . . . 4262 1 1054 . 1 1 138 138 LYS HE2 H 1 2.63 . . 2 . . . . . . . . 4262 1 1055 . 1 1 138 138 LYS HE3 H 1 2.52 . . 2 . . . . . . . . 4262 1 1056 . 1 1 139 139 VAL N N 15 126.00 . . 1 . . . . . . . . 4262 1 1057 . 1 1 139 139 VAL H H 1 9.11 . . 1 . . . . . . . . 4262 1 1058 . 1 1 139 139 VAL HA H 1 4.22 . . 1 . . . . . . . . 4262 1 1059 . 1 1 139 139 VAL HB H 1 2.14 . . 1 . . . . . . . . 4262 1 1060 . 1 1 139 139 VAL HG21 H 1 0.95 . . 2 . . . . . . . . 4262 1 1061 . 1 1 139 139 VAL HG22 H 1 0.95 . . 2 . . . . . . . . 4262 1 1062 . 1 1 139 139 VAL HG23 H 1 0.95 . . 2 . . . . . . . . 4262 1 1063 . 1 1 139 139 VAL HG11 H 1 0.91 . . 2 . . . . . . . . 4262 1 1064 . 1 1 139 139 VAL HG12 H 1 0.91 . . 2 . . . . . . . . 4262 1 1065 . 1 1 139 139 VAL HG13 H 1 0.91 . . 2 . . . . . . . . 4262 1 1066 . 1 1 140 140 SER N N 15 112.70 . . 1 . . . . . . . . 4262 1 1067 . 1 1 140 140 SER H H 1 7.51 . . 1 . . . . . . . . 4262 1 1068 . 1 1 140 140 SER HA H 1 4.61 . . 1 . . . . . . . . 4262 1 1069 . 1 1 140 140 SER HB2 H 1 3.70 . . 2 . . . . . . . . 4262 1 1070 . 1 1 140 140 SER HB3 H 1 3.84 . . 2 . . . . . . . . 4262 1 1071 . 1 1 141 141 SER N N 15 115.00 . . 1 . . . . . . . . 4262 1 1072 . 1 1 141 141 SER H H 1 8.08 . . 1 . . . . . . . . 4262 1 1073 . 1 1 141 141 SER HA H 1 5.29 . . 1 . . . . . . . . 4262 1 1074 . 1 1 141 141 SER HB2 H 1 3.46 . . 1 . . . . . . . . 4262 1 1075 . 1 1 141 141 SER HB3 H 1 3.63 . . 1 . . . . . . . . 4262 1 1076 . 1 1 142 142 ARG N N 15 125.50 . . 1 . . . . . . . . 4262 1 1077 . 1 1 142 142 ARG H H 1 8.50 . . 1 . . . . . . . . 4262 1 1078 . 1 1 142 142 ARG HA H 1 4.87 . . 1 . . . . . . . . 4262 1 1079 . 1 1 142 142 ARG HB2 H 1 1.89 . . 2 . . . . . . . . 4262 1 1080 . 1 1 142 142 ARG HB3 H 1 1.85 . . 2 . . . . . . . . 4262 1 1081 . 1 1 142 142 ARG HG2 H 1 1.53 . . 2 . . . . . . . . 4262 1 1082 . 1 1 142 142 ARG HG3 H 1 1.65 . . 2 . . . . . . . . 4262 1 1083 . 1 1 143 143 THR N N 15 124.30 . . 1 . . . . . . . . 4262 1 1084 . 1 1 143 143 THR H H 1 9.07 . . 1 . . . . . . . . 4262 1 1085 . 1 1 143 143 THR HA H 1 4.76 . . 1 . . . . . . . . 4262 1 1086 . 1 1 143 143 THR HB H 1 3.82 . . 1 . . . . . . . . 4262 1 1087 . 1 1 143 143 THR HG21 H 1 0.90 . . 1 . . . . . . . . 4262 1 1088 . 1 1 143 143 THR HG22 H 1 0.90 . . 1 . . . . . . . . 4262 1 1089 . 1 1 143 143 THR HG23 H 1 0.90 . . 1 . . . . . . . . 4262 1 1090 . 1 1 144 144 VAL N N 15 130.20 . . 1 . . . . . . . . 4262 1 1091 . 1 1 144 144 VAL H H 1 9.10 . . 1 . . . . . . . . 4262 1 1092 . 1 1 144 144 VAL HA H 1 4.00 . . 1 . . . . . . . . 4262 1 1093 . 1 1 144 144 VAL HB H 1 0.66 . . 1 . . . . . . . . 4262 1 1094 . 1 1 144 144 VAL HG21 H 1 0.94 . . 2 . . . . . . . . 4262 1 1095 . 1 1 144 144 VAL HG22 H 1 0.94 . . 2 . . . . . . . . 4262 1 1096 . 1 1 144 144 VAL HG23 H 1 0.94 . . 2 . . . . . . . . 4262 1 1097 . 1 1 144 144 VAL HG11 H 1 0.85 . . 2 . . . . . . . . 4262 1 1098 . 1 1 144 144 VAL HG12 H 1 0.85 . . 2 . . . . . . . . 4262 1 1099 . 1 1 144 144 VAL HG13 H 1 0.85 . . 2 . . . . . . . . 4262 1 1100 . 1 1 145 145 GLU N N 15 126.60 . . 1 . . . . . . . . 4262 1 1101 . 1 1 145 145 GLU H H 1 8.52 . . 1 . . . . . . . . 4262 1 1102 . 1 1 145 145 GLU HA H 1 4.48 . . 1 . . . . . . . . 4262 1 1103 . 1 1 145 145 GLU HB2 H 1 1.85 . . 2 . . . . . . . . 4262 1 1104 . 1 1 145 145 GLU HB3 H 1 1.82 . . 2 . . . . . . . . 4262 1 1105 . 1 1 145 145 GLU HG2 H 1 2.24 . . 2 . . . . . . . . 4262 1 1106 . 1 1 145 145 GLU HG3 H 1 2.07 . . 2 . . . . . . . . 4262 1 1107 . 1 1 146 146 ASP N N 15 126.30 . . 1 . . . . . . . . 4262 1 1108 . 1 1 146 146 ASP H H 1 8.21 . . 1 . . . . . . . . 4262 1 1109 . 1 1 146 146 ASP HA H 1 4.86 . . 1 . . . . . . . . 4262 1 1110 . 1 1 146 146 ASP HB2 H 1 2.01 . . 1 . . . . . . . . 4262 1 1111 . 1 1 146 146 ASP HB3 H 1 3.12 . . 1 . . . . . . . . 4262 1 1112 . 1 1 147 147 THR N N 15 117.80 . . 1 . . . . . . . . 4262 1 1113 . 1 1 147 147 THR H H 1 7.92 . . 1 . . . . . . . . 4262 1 1114 . 1 1 147 147 THR HA H 1 3.91 . . 1 . . . . . . . . 4262 1 1115 . 1 1 147 147 THR HB H 1 4.14 . . 1 . . . . . . . . 4262 1 1116 . 1 1 147 147 THR HG21 H 1 1.29 . . 1 . . . . . . . . 4262 1 1117 . 1 1 147 147 THR HG22 H 1 1.29 . . 1 . . . . . . . . 4262 1 1118 . 1 1 147 147 THR HG23 H 1 1.29 . . 1 . . . . . . . . 4262 1 1119 . 1 1 148 148 ASN N N 15 122.20 . . 1 . . . . . . . . 4262 1 1120 . 1 1 148 148 ASN H H 1 9.83 . . 1 . . . . . . . . 4262 1 1121 . 1 1 148 148 ASN HA H 1 5.14 . . 1 . . . . . . . . 4262 1 1122 . 1 1 148 148 ASN HB2 H 1 2.86 . . 1 . . . . . . . . 4262 1 1123 . 1 1 148 148 ASN HB3 H 1 3.36 . . 1 . . . . . . . . 4262 1 1124 . 1 1 148 148 ASN HD21 H 1 7.19 . . 1 . . . . . . . . 4262 1 1125 . 1 1 148 148 ASN HD22 H 1 7.84 . . 1 . . . . . . . . 4262 1 1126 . 1 1 148 148 ASN ND2 N 15 110.20 . . 1 . . . . . . . . 4262 1 1127 . 1 1 149 149 PRO HA H 1 4.58 . . 1 . . . . . . . . 4262 1 1128 . 1 1 149 149 PRO HB2 H 1 2.12 . . 1 . . . . . . . . 4262 1 1129 . 1 1 149 149 PRO HB3 H 1 2.27 . . 1 . . . . . . . . 4262 1 1130 . 1 1 149 149 PRO HG2 H 1 1.96 . . 2 . . . . . . . . 4262 1 1131 . 1 1 149 149 PRO HD2 H 1 3.97 . . 2 . . . . . . . . 4262 1 1132 . 1 1 149 149 PRO HD3 H 1 4.16 . . 2 . . . . . . . . 4262 1 1133 . 1 1 150 150 ALA N N 15 119.00 . . 1 . . . . . . . . 4262 1 1134 . 1 1 150 150 ALA H H 1 7.70 . . 1 . . . . . . . . 4262 1 1135 . 1 1 150 150 ALA HA H 1 3.95 . . 1 . . . . . . . . 4262 1 1136 . 1 1 150 150 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 4262 1 1137 . 1 1 150 150 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 4262 1 1138 . 1 1 150 150 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 4262 1 1139 . 1 1 151 151 LEU N N 15 112.20 . . 1 . . . . . . . . 4262 1 1140 . 1 1 151 151 LEU H H 1 8.15 . . 1 . . . . . . . . 4262 1 1141 . 1 1 151 151 LEU HA H 1 4.35 . . 1 . . . . . . . . 4262 1 1142 . 1 1 151 151 LEU HB2 H 1 2.01 . . 1 . . . . . . . . 4262 1 1143 . 1 1 151 151 LEU HB3 H 1 1.75 . . 1 . . . . . . . . 4262 1 1144 . 1 1 151 151 LEU HG H 1 1.60 . . 1 . . . . . . . . 4262 1 1145 . 1 1 151 151 LEU HD11 H 1 1.15 . . 1 . . . . . . . . 4262 1 1146 . 1 1 151 151 LEU HD12 H 1 1.15 . . 1 . . . . . . . . 4262 1 1147 . 1 1 151 151 LEU HD13 H 1 1.15 . . 1 . . . . . . . . 4262 1 1148 . 1 1 151 151 LEU HD21 H 1 0.83 . . 1 . . . . . . . . 4262 1 1149 . 1 1 151 151 LEU HD22 H 1 0.83 . . 1 . . . . . . . . 4262 1 1150 . 1 1 151 151 LEU HD23 H 1 0.83 . . 1 . . . . . . . . 4262 1 1151 . 1 1 152 152 THR N N 15 124.80 . . 1 . . . . . . . . 4262 1 1152 . 1 1 152 152 THR H H 1 7.43 . . 1 . . . . . . . . 4262 1 1153 . 1 1 152 152 THR HA H 1 4.32 . . 1 . . . . . . . . 4262 1 1154 . 1 1 152 152 THR HB H 1 4.21 . . 1 . . . . . . . . 4262 1 1155 . 1 1 152 152 THR HG21 H 1 1.12 . . 1 . . . . . . . . 4262 1 1156 . 1 1 152 152 THR HG22 H 1 1.12 . . 1 . . . . . . . . 4262 1 1157 . 1 1 152 152 THR HG23 H 1 1.12 . . 1 . . . . . . . . 4262 1 1158 . 1 1 153 153 HIS N N 15 120.00 . . 1 . . . . . . . . 4262 1 1159 . 1 1 153 153 HIS H H 1 8.56 . . 1 . . . . . . . . 4262 1 1160 . 1 1 153 153 HIS HA H 1 5.73 . . 1 . . . . . . . . 4262 1 1161 . 1 1 153 153 HIS HB2 H 1 2.15 . . 1 . . . . . . . . 4262 1 1162 . 1 1 153 153 HIS HB3 H 1 2.73 . . 1 . . . . . . . . 4262 1 1163 . 1 1 153 153 HIS HE1 H 1 9.48 . . 1 . . . . . . . . 4262 1 1164 . 1 1 153 153 HIS HD2 H 1 5.99 . . 1 . . . . . . . . 4262 1 1165 . 1 1 154 154 THR N N 15 116.30 . . 1 . . . . . . . . 4262 1 1166 . 1 1 154 154 THR H H 1 8.60 . . 1 . . . . . . . . 4262 1 1167 . 1 1 154 154 THR HA H 1 5.05 . . 1 . . . . . . . . 4262 1 1168 . 1 1 154 154 THR HB H 1 3.73 . . 1 . . . . . . . . 4262 1 1169 . 1 1 154 154 THR HG21 H 1 1.05 . . 1 . . . . . . . . 4262 1 1170 . 1 1 154 154 THR HG22 H 1 1.05 . . 1 . . . . . . . . 4262 1 1171 . 1 1 154 154 THR HG23 H 1 1.05 . . 1 . . . . . . . . 4262 1 1172 . 1 1 155 155 TYR N N 15 125.00 . . 1 . . . . . . . . 4262 1 1173 . 1 1 155 155 TYR H H 1 9.07 . . 1 . . . . . . . . 4262 1 1174 . 1 1 155 155 TYR HA H 1 4.96 . . 1 . . . . . . . . 4262 1 1175 . 1 1 155 155 TYR HB2 H 1 2.63 . . 1 . . . . . . . . 4262 1 1176 . 1 1 155 155 TYR HB3 H 1 2.83 . . 1 . . . . . . . . 4262 1 1177 . 1 1 155 155 TYR HD1 H 1 6.53 . . 3 . . . . . . . . 4262 1 1178 . 1 1 155 155 TYR HE1 H 1 6.64 . . 3 . . . . . . . . 4262 1 1179 . 1 1 156 156 GLU N N 15 123.80 . . 1 . . . . . . . . 4262 1 1180 . 1 1 156 156 GLU H H 1 9.60 . . 1 . . . . . . . . 4262 1 1181 . 1 1 156 156 GLU HA H 1 5.33 . . 1 . . . . . . . . 4262 1 1182 . 1 1 156 156 GLU HB2 H 1 2.38 . . 1 . . . . . . . . 4262 1 1183 . 1 1 156 156 GLU HB3 H 1 2.05 . . 1 . . . . . . . . 4262 1 1184 . 1 1 156 156 GLU HG2 H 1 2.14 . . 2 . . . . . . . . 4262 1 1185 . 1 1 156 156 GLU HG3 H 1 2.27 . . 2 . . . . . . . . 4262 1 1186 . 1 1 157 157 VAL N N 15 122.80 . . 1 . . . . . . . . 4262 1 1187 . 1 1 157 157 VAL H H 1 8.07 . . 1 . . . . . . . . 4262 1 1188 . 1 1 157 157 VAL HA H 1 5.28 . . 1 . . . . . . . . 4262 1 1189 . 1 1 157 157 VAL HB H 1 2.01 . . 1 . . . . . . . . 4262 1 1190 . 1 1 157 157 VAL HG21 H 1 0.95 . . 1 . . . . . . . . 4262 1 1191 . 1 1 157 157 VAL HG22 H 1 0.95 . . 1 . . . . . . . . 4262 1 1192 . 1 1 157 157 VAL HG23 H 1 0.95 . . 1 . . . . . . . . 4262 1 1193 . 1 1 157 157 VAL HG11 H 1 0.95 . . 1 . . . . . . . . 4262 1 1194 . 1 1 157 157 VAL HG12 H 1 0.95 . . 1 . . . . . . . . 4262 1 1195 . 1 1 157 157 VAL HG13 H 1 0.95 . . 1 . . . . . . . . 4262 1 1196 . 1 1 158 158 TRP N N 15 127.50 . . 1 . . . . . . . . 4262 1 1197 . 1 1 158 158 TRP H H 1 9.90 . . 1 . . . . . . . . 4262 1 1198 . 1 1 158 158 TRP HA H 1 5.90 . . 1 . . . . . . . . 4262 1 1199 . 1 1 158 158 TRP HB2 H 1 3.14 . . 1 . . . . . . . . 4262 1 1200 . 1 1 158 158 TRP HB3 H 1 3.45 . . 1 . . . . . . . . 4262 1 1201 . 1 1 158 158 TRP HE1 H 1 11.19 . . 1 . . . . . . . . 4262 1 1202 . 1 1 158 158 TRP HD1 H 1 7.09 . . 1 . . . . . . . . 4262 1 1203 . 1 1 158 158 TRP HE3 H 1 7.49 . . 1 . . . . . . . . 4262 1 1204 . 1 1 158 158 TRP HZ3 H 1 7.44 . . 1 . . . . . . . . 4262 1 1205 . 1 1 158 158 TRP HH2 H 1 7.18 . . 1 . . . . . . . . 4262 1 1206 . 1 1 158 158 TRP HZ2 H 1 7.26 . . 1 . . . . . . . . 4262 1 1207 . 1 1 159 159 GLN N N 15 120.30 . . 1 . . . . . . . . 4262 1 1208 . 1 1 159 159 GLN H H 1 9.53 . . 1 . . . . . . . . 4262 1 1209 . 1 1 159 159 GLN HA H 1 5.65 . . 1 . . . . . . . . 4262 1 1210 . 1 1 159 159 GLN HB2 H 1 2.04 . . 1 . . . . . . . . 4262 1 1211 . 1 1 159 159 GLN HB3 H 1 2.23 . . 1 . . . . . . . . 4262 1 1212 . 1 1 159 159 GLN HG2 H 1 2.48 . . 2 . . . . . . . . 4262 1 1213 . 1 1 159 159 GLN HG3 H 1 2.58 . . 2 . . . . . . . . 4262 1 1214 . 1 1 159 159 GLN HE21 H 1 6.79 . . 1 . . . . . . . . 4262 1 1215 . 1 1 159 159 GLN HE22 H 1 7.40 . . 1 . . . . . . . . 4262 1 1216 . 1 1 159 159 GLN NE2 N 15 110.80 . . 1 . . . . . . . . 4262 1 1217 . 1 1 160 160 LYS N N 15 127.20 . . 1 . . . . . . . . 4262 1 1218 . 1 1 160 160 LYS H H 1 8.84 . . 1 . . . . . . . . 4262 1 1219 . 1 1 160 160 LYS HA H 1 3.76 . . 1 . . . . . . . . 4262 1 1220 . 1 1 160 160 LYS HB2 H 1 1.53 . . 1 . . . . . . . . 4262 1 1221 . 1 1 160 160 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 4262 1 1222 . 1 1 161 161 LYS N N 15 126.80 . . 1 . . . . . . . . 4262 1 1223 . 1 1 161 161 LYS H H 1 8.55 . . 1 . . . . . . . . 4262 1 1224 . 1 1 161 161 LYS HA H 1 4.15 . . 1 . . . . . . . . 4262 1 1225 . 1 1 161 161 LYS HB2 H 1 1.60 . . 1 . . . . . . . . 4262 1 1226 . 1 1 161 161 LYS HB3 H 1 1.84 . . 1 . . . . . . . . 4262 1 1227 . 1 1 161 161 LYS HG2 H 1 1.22 . . 2 . . . . . . . . 4262 1 1228 . 1 1 161 161 LYS HG3 H 1 1.43 . . 2 . . . . . . . . 4262 1 1229 . 1 1 162 162 ALA N N 15 130.90 . . 1 . . . . . . . . 4262 1 1230 . 1 1 162 162 ALA H H 1 7.90 . . 1 . . . . . . . . 4262 1 1231 . 1 1 162 162 ALA HA H 1 4.14 . . 1 . . . . . . . . 4262 1 1232 . 1 1 162 162 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4262 1 1233 . 1 1 162 162 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4262 1 1234 . 1 1 162 162 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4262 1 stop_ save_ save_chem_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_2 _Assigned_chem_shift_list.Entry_ID 4262 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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 . 4262 2 . . 2 $sample_2 . 4262 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 2 1 1 TMQ H H 1 15.47 . . 1 . . . . . . . . 4262 2 2 . 2 2 1 1 TMQ HN21 H 1 9.53 . . 1 . . . . . . . . 4262 2 3 . 2 2 1 1 TMQ HN22 H 1 5.76 . . 1 . . . . . . . . 4262 2 4 . 2 2 1 1 TMQ HN41 H 1 9.52 . . 1 . . . . . . . . 4262 2 5 . 2 2 1 1 TMQ HN42 H 1 7.88 . . 1 . . . . . . . . 4262 2 6 . 2 2 1 1 TMQ H5 H 1 2.65 . . 1 . . . . . . . . 4262 2 7 . 2 2 1 1 TMQ H7 H 1 7.38 . . 1 . . . . . . . . 4262 2 8 . 2 2 1 1 TMQ H8 H 1 7.06 . . 1 . . . . . . . . 4262 2 9 . 2 2 1 1 TMQ H91 H 1 4.11 . . 1 . . . . . . . . 4262 2 10 . 2 2 1 1 TMQ H92 H 1 4.48 . . 1 . . . . . . . . 4262 2 11 . 2 2 1 1 TMQ HN10 H 1 5.99 . . 1 . . . . . . . . 4262 2 12 . 2 2 1 1 TMQ H2' H 1 5.19 . . 1 . . . . . . . . 4262 2 13 . 2 2 1 1 TMQ H3' H 1 3.37 . . 1 . . . . . . . . 4262 2 14 . 2 2 1 1 TMQ H4' H 1 3.78 . . 1 . . . . . . . . 4262 2 15 . 2 2 1 1 TMQ H5' H 1 3.96 . . 1 . . . . . . . . 4262 2 16 . 2 2 1 1 TMQ H6' H 1 6.37 . . 1 . . . . . . . . 4262 2 stop_ save_