data_5396 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR-based solution structure of the complex of Lactobacillus casei dihydrofolate reductase with trimethoprim and NADPH ; _BMRB_accession_number 5396 _BMRB_flat_file_name bmr5396.str _Entry_type original _Submission_date 2002-06-14 _Accession_date 2002-06-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Polshakov Vladimir I. . 2 Smirnov Eugeni G . 3 Birdsall Berry . . 4 Kelly Geoff . . 5 Feeney James . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 924 "15N chemical shifts" 172 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-11-04 original author . stop_ _Original_release_date 2002-11-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letters to the Editor: NMR-based solution structure of the complex of Lactobacillus casei dihydrofolate reductase with trimethoprim and NADPH ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Polshakov Vladimir I. . 2 Smirnov Eugeni G . 3 Birdsall Berry . . 4 Kelly Geoff . . 5 Feeney James . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 24 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 67 _Page_last 70 _Year 2002 _Details . loop_ _Keyword DHFR 'dihydrofolate reductase' trimethoprim 'protein-ligand interactions' 'cooperative binding' stop_ save_ ################################## # Molecular system description # ################################## save_system_DHFR-trimethoprim-NADPH _Saveframe_category molecular_system _Mol_system_name 'ternary complex DHFR-trimethoprim-NADPH' _Abbreviation_common DHFR _Enzyme_commission_number 1.5.1.3 loop_ _Mol_system_component_name _Mol_label 'dihydrofolate reductase' $DHFR trimethoprim $TOP NADPH $NAP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Dihydrofolate reductase' _Abbreviation_common DHFR _Molecular_mass 18300 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 ALA 3 3 PHE 4 4 LEU 5 5 TRP 6 6 ALA 7 7 GLN 8 8 ASP 9 9 ARG 10 10 ASP 11 11 GLY 12 12 LEU 13 13 ILE 14 14 GLY 15 15 LYS 16 16 ASP 17 17 GLY 18 18 HIS 19 19 LEU 20 20 PRO 21 21 TRP 22 22 HIS 23 23 LEU 24 24 PRO 25 25 ASP 26 26 ASP 27 27 LEU 28 28 HIS 29 29 TYR 30 30 PHE 31 31 ARG 32 32 ALA 33 33 GLN 34 34 THR 35 35 VAL 36 36 GLY 37 37 LYS 38 38 ILE 39 39 MET 40 40 VAL 41 41 VAL 42 42 GLY 43 43 ARG 44 44 ARG 45 45 THR 46 46 TYR 47 47 GLU 48 48 SER 49 49 PHE 50 50 PRO 51 51 LYS 52 52 ARG 53 53 PRO 54 54 LEU 55 55 PRO 56 56 GLU 57 57 ARG 58 58 THR 59 59 ASN 60 60 VAL 61 61 VAL 62 62 LEU 63 63 THR 64 64 HIS 65 65 GLN 66 66 GLU 67 67 ASP 68 68 TYR 69 69 GLN 70 70 ALA 71 71 GLN 72 72 GLY 73 73 ALA 74 74 VAL 75 75 VAL 76 76 VAL 77 77 HIS 78 78 ASP 79 79 VAL 80 80 ALA 81 81 ALA 82 82 VAL 83 83 PHE 84 84 ALA 85 85 TYR 86 86 ALA 87 87 LYS 88 88 GLN 89 89 HIS 90 90 PRO 91 91 ASP 92 92 GLN 93 93 GLU 94 94 LEU 95 95 VAL 96 96 ILE 97 97 ALA 98 98 GLY 99 99 GLY 100 100 ALA 101 101 GLN 102 102 ILE 103 103 PHE 104 104 THR 105 105 ALA 106 106 PHE 107 107 LYS 108 108 ASP 109 109 ASP 110 110 VAL 111 111 ASP 112 112 THR 113 113 LEU 114 114 LEU 115 115 VAL 116 116 THR 117 117 ARG 118 118 LEU 119 119 ALA 120 120 GLY 121 121 SER 122 122 PHE 123 123 GLU 124 124 GLY 125 125 ASP 126 126 THR 127 127 LYS 128 128 MET 129 129 ILE 130 130 PRO 131 131 LEU 132 132 ASN 133 133 TRP 134 134 ASP 135 135 ASP 136 136 PHE 137 137 THR 138 138 LYS 139 139 VAL 140 140 SER 141 141 SER 142 142 ARG 143 143 THR 144 144 VAL 145 145 GLU 146 146 ASP 147 147 THR 148 148 ASN 149 149 PRO 150 150 ALA 151 151 LEU 152 152 THR 153 153 HIS 154 154 THR 155 155 TYR 156 156 GLU 157 157 VAL 158 158 TRP 159 159 GLN 160 160 LYS 161 161 LYS 162 162 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17125 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 17310 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 17311 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 3524 "dihydrofolate reductase" 100.00 162 100.00 100.00 1.44e-114 BMRB 3525 "dihydrofolate reductase" 100.00 162 100.00 100.00 1.44e-114 BMRB 4262 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 7196 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 7197 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 7198 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 7199 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 7200 DHFR 100.00 162 100.00 100.00 1.44e-114 PDB 1AO8 "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" 100.00 162 100.00 100.00 1.44e-114 PDB 1BZF "Nmr Solution Structure And Dynamics Of The Complex Of Lactobacillus Casei Dihydrofolate Reductase With The New Lipophilic Antif" 100.00 162 100.00 100.00 1.44e-114 PDB 1DIS "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" 100.00 162 100.00 100.00 1.44e-114 PDB 1DIU "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" 100.00 162 100.00 100.00 1.44e-114 PDB 1LUD "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" 100.00 162 100.00 100.00 1.44e-114 PDB 2HM9 "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" 100.00 162 100.00 100.00 1.44e-114 PDB 2HQP "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" 100.00 162 100.00 100.00 1.44e-114 PDB 2L28 "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" 100.00 162 100.00 100.00 1.44e-114 PDB 2LF1 "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" 100.00 162 100.00 100.00 1.44e-114 PDB 3DFR "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " 100.00 162 98.15 99.38 1.55e-112 DBJ BAI41869 "dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 6.69e-113 EMBL CAR87293 "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 6.69e-113 EMBL CAR90253 "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" 100.00 163 100.00 100.00 9.21e-115 GB AAA25237 "dihydrofolate reductase [Lactobacillus casei]" 100.00 163 100.00 100.00 9.21e-115 GB AER64174 "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" 100.00 163 100.00 100.00 9.21e-115 GB AGP71178 "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" 100.00 163 98.77 99.38 2.53e-113 GB AGP74091 "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" 100.00 163 100.00 100.00 9.21e-115 GB EDY98474 "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" 100.00 163 98.77 99.38 2.53e-113 PRF 0309272A reductase,dihydrofolate 100.00 162 98.77 99.38 7.87e-113 PRF 1107232A reductase,dihydrofolate 100.00 163 100.00 100.00 9.21e-115 REF WP_005686414 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.77 99.38 2.53e-113 REF WP_005689288 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 100.00 100.00 9.21e-115 REF WP_014569635 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 6.69e-113 REF WP_033573062 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 6.98e-113 REF YP_003171144 "dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 6.69e-113 SP P00381 "RecName: Full=Dihydrofolate reductase [Lactobacillus casei]" 100.00 163 100.00 100.00 9.21e-115 stop_ save_ ############# # Ligands # ############# save_NAP _Saveframe_category ligand _Mol_type non-polymer _Name_common "NAP (NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE)" _BMRB_code . _PDB_code NAP _Molecular_mass 743.405 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 22 14:14:26 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5B O5B O . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4B O4B O . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? C1B C1B C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? O3 O3 O . 0 . ? PN PN P . 0 . ? O1N O1N O . 0 . ? O2N O2N O . -1 . ? O5D O5D O . 0 . ? C5D C5D C . 0 . ? C4D C4D C . 0 . ? O4D O4D O . 0 . ? C3D C3D C . 0 . ? O3D O3D O . 0 . ? C2D C2D C . 0 . ? O2D O2D O . 0 . ? C1D C1D C . 0 . ? N1N N1N N . 1 . ? C2N C2N C . 0 . ? C3N C3N C . 0 . ? C7N C7N C . 0 . ? O7N O7N O . 0 . ? N7N N7N N . 0 . ? C4N C4N C . 0 . ? C5N C5N C . 0 . ? C6N C6N C . 0 . ? P2B P2B P . 0 . ? O1X O1X O . 0 . ? O2X O2X O . 0 . ? O3X O3X O . 0 . ? HOA2 HOA2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4B H4B H . 0 . ? H3B H3B H . 0 . ? HO3A HO3A H . 0 . ? H2B H2B H . 0 . ? H1B H1B H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 0 . ? H51N H51N H . 0 . ? H52N H52N H . 0 . ? H4D H4D H . 0 . ? H3D H3D H . 0 . ? HO3N HO3N H . 0 . ? H2D H2D H . 0 . ? HO2N HO2N H . 0 . ? H1D H1D H . 0 . ? H2N H2N H . 0 . ? H71N H71N H . 0 . ? H72N H72N H . 0 . ? H4N H4N H . 0 . ? H5N H5N H . 0 . ? H6N H6N H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5B ? ? SING PA O3 ? ? SING O2A HOA2 ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B O4B ? ? SING C4B C3B ? ? SING C4B H4B ? ? SING O4B C1B ? ? SING C3B O3B ? ? SING C3B C2B ? ? SING C3B H3B ? ? SING O3B HO3A ? ? SING C2B O2B ? ? SING C2B C1B ? ? SING C2B H2B ? ? SING O2B P2B ? ? SING C1B N9A ? ? SING C1B H1B ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING O3 PN ? ? DOUB PN O1N ? ? SING PN O2N ? ? SING PN O5D ? ? SING O5D C5D ? ? SING C5D C4D ? ? SING C5D H51N ? ? SING C5D H52N ? ? SING C4D O4D ? ? SING C4D C3D ? ? SING C4D H4D ? ? SING O4D C1D ? ? SING C3D O3D ? ? SING C3D C2D ? ? SING C3D H3D ? ? SING O3D HO3N ? ? SING C2D O2D ? ? SING C2D C1D ? ? SING C2D H2D ? ? SING O2D HO2N ? ? SING C1D N1N ? ? SING C1D H1D ? ? SING N1N C2N ? ? DOUB N1N C6N ? ? DOUB C2N C3N ? ? SING C2N H2N ? ? SING C3N C7N ? ? SING C3N C4N ? ? DOUB C7N O7N ? ? SING C7N N7N ? ? SING N7N H71N ? ? SING N7N H72N ? ? DOUB C4N C5N ? ? SING C4N H4N ? ? SING C5N C6N ? ? SING C5N H5N ? ? SING C6N H6N ? ? DOUB P2B O1X ? ? SING P2B O2X ? ? SING P2B O3X ? ? SING O2X HOP2 ? ? SING O3X HOP3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_TOP _Saveframe_category ligand _Mol_type non-polymer _Name_common "TOP (TRIMETHOPRIM)" _BMRB_code . _PDB_code TOP _Molecular_mass 290.318 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 22 14:16:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? N4 N4 N . 0 . ? N5 N5 N . 0 . ? C6 C6 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? O13 O13 O . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? O16 O16 O . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? O19 O19 O . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? H1 H1 H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? HN71 HN71 H . 0 . ? HN72 HN72 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H11 H11 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? H21 H21 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 N2 ? ? SING C1 C8 ? ? SING C1 H1 ? ? SING N2 C3 ? ? SING C3 N4 ? ? DOUB C3 N5 ? ? SING N4 HN41 ? ? SING N4 HN42 ? ? SING N5 C6 ? ? SING C6 N7 ? ? DOUB C6 C8 ? ? SING N7 HN71 ? ? SING N7 HN72 ? ? SING C8 C9 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? DOUB C10 C11 ? ? SING C10 C21 ? ? SING C11 C12 ? ? SING C11 H11 ? ? SING C12 O13 ? ? DOUB C12 C15 ? ? SING O13 C14 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? SING C15 O16 ? ? SING C15 C18 ? ? SING O16 C17 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C17 H173 ? ? SING C18 O19 ? ? DOUB C18 C21 ? ? SING O19 C20 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? SING C21 H21 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DHFR 'L. casei' 1582 Bacteria . . . $TOP . . . . . . $NAP . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $DHFR 'recombinant technology' 'E. coli' . . NF1 plasmid PMT702 $TOP 'chemical synthesis' . . . . . . $NAP 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DHFR . mM 1.5 4.0 '[U-95% 15N]' $TOP . mM 1.5 4.0 '[U-95% 15N]' $NAP . mM 1.5 4.0 '[U-95% 15N]' 'potassium phosphate' 25 mM . . . KCl 50 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DHFR . mM 2.0 4.0 . $TOP . mM 2.0 4.0 . $NAP . mM 2.0 4.0 . 'potassium phosphate' 25 mM . . . KCl 50 mM . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type Bi-cell _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 0.5 mM '[U-95% 15N]' $TOP 0.5 mM '[U-95% 15N]' $NAP 0.5 mM '[U-95% 15N]' 'DMPC/DHPC (3/1)' 5 % . 'H2O/D2O (90/10)' 95 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Task 'spectra processing' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1998-2001 loop_ _Task 'spectra processing' 'spectra analysis' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Task 'spectra analysis' stop_ _Details . save_ save_NMRTABLE _Saveframe_category software _Name NMRTABLE _Version 2.0 loop_ _Task 'analysis of signal assignmnent' stop_ _Details ; In-house developed software for work with the signal assignmnents (storing, converting, comparing etc). ; save_ save_AngleSearch _Saveframe_category software _Name AngleSearch _Version 2.10 loop_ _Task 'stereospecific assignmnents' stop_ _Details ; In-house developed software for making stereospecific assignments, and obtaining torsion angle restraints. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITYPlus _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_15N-rejected_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-rejected NOESY' _Sample_label . save_ save_J-modulated_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-modulated 1H-15N HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-rejected NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-modulated 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 308 1 K 'ionic strength' 0.125 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQF-COSY TOCSY NOESY '1H-15N HSQC' '1H-15N NOESY-HSQC' '1H-15N TOCSY-HSQC' HNHA HNHB '15N-rejected NOESY' 'J-modulated 1H-15N HSQC' stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'dihydrofolate reductase' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 THR HA H 4.107 0.004 1 2 . 1 THR HB H 4.450 0.000 1 3 . 1 THR HG2 H 1.227 0.001 1 4 . 2 ALA N N 132.042 0.038 1 5 . 2 ALA H H 8.675 0.004 1 6 . 2 ALA HA H 5.998 0.001 1 7 . 2 ALA HB H 1.529 0.001 1 8 . 3 PHE N N 120.878 0.054 1 9 . 3 PHE H H 8.837 0.002 1 10 . 3 PHE HA H 5.894 0.002 1 11 . 3 PHE HB3 H 3.262 0.002 1 12 . 3 PHE HB2 H 3.497 0.002 1 13 . 3 PHE HD1 H 6.747 0.001 3 14 . 3 PHE HE1 H 7.031 0.001 3 15 . 3 PHE HZ H 7.538 0.001 1 16 . 4 LEU N N 125.468 0.043 1 17 . 4 LEU H H 8.552 0.003 1 18 . 4 LEU HA H 6.218 0.001 1 19 . 4 LEU HB3 H 2.128 0.003 1 20 . 4 LEU HB2 H 1.455 0.000 1 21 . 4 LEU HG H 2.489 0.005 1 22 . 4 LEU HD1 H 1.193 0.001 1 23 . 4 LEU HD2 H 0.808 0.003 1 24 . 5 TRP N N 127.417 0.008 1 25 . 5 TRP H H 9.211 0.006 1 26 . 5 TRP HA H 5.800 0.003 1 27 . 5 TRP HB2 H 3.352 0.002 2 28 . 5 TRP HB3 H 3.480 0.002 2 29 . 5 TRP HE1 H 10.940 0.000 1 30 . 5 TRP HD1 H 6.882 0.000 1 31 . 5 TRP HE3 H 7.169 0.001 1 32 . 5 TRP HZ3 H 6.688 0.001 1 33 . 5 TRP HH2 H 6.591 0.004 1 34 . 5 TRP HZ2 H 7.338 0.001 1 35 . 6 ALA N N 124.778 0.043 1 36 . 6 ALA H H 10.749 0.002 1 37 . 6 ALA HA H 5.410 0.002 1 38 . 6 ALA HB H 1.514 0.001 1 39 . 7 GLN N N 114.431 0.029 1 40 . 7 GLN H H 9.172 0.003 1 41 . 7 GLN HA H 6.260 0.001 1 42 . 7 GLN HB3 H 1.968 0.000 1 43 . 7 GLN HB2 H 2.429 0.000 1 44 . 7 GLN HG2 H 2.326 0.000 2 45 . 7 GLN HG3 H 2.107 0.000 2 46 . 7 GLN HE21 H 6.833 0.002 2 47 . 7 GLN HE22 H 7.356 0.002 2 48 . 7 GLN NE2 N 110.965 0.027 1 49 . 8 ASP N N 120.147 0.020 1 50 . 8 ASP H H 8.383 0.002 1 51 . 8 ASP HA H 4.703 0.000 1 52 . 8 ASP HB2 H 4.211 0.000 1 53 . 8 ASP HB3 H 2.878 0.000 1 54 . 9 ARG N N 115.258 0.009 1 55 . 9 ARG H H 7.690 0.002 1 56 . 9 ARG HA H 4.182 0.000 1 57 . 9 ARG HB3 H 1.829 0.006 1 58 . 9 ARG HB2 H 1.593 0.013 1 59 . 9 ARG HG2 H 1.481 0.001 2 60 . 9 ARG HG3 H 1.861 0.000 2 61 . 9 ARG HD2 H 3.138 0.001 2 62 . 9 ARG HD3 H 3.144 0.001 2 63 . 9 ARG HE H 7.246 0.000 1 64 . 9 ARG NE N 120.138 0.017 1 65 . 10 ASP N N 118.794 0.016 1 66 . 10 ASP H H 8.419 0.005 1 67 . 10 ASP HA H 5.040 0.005 1 68 . 10 ASP HB2 H 2.688 0.003 1 69 . 10 ASP HB3 H 3.002 0.005 1 70 . 11 GLY N N 107.477 0.028 1 71 . 11 GLY H H 7.962 0.001 1 72 . 11 GLY HA2 H 4.601 0.005 2 73 . 11 GLY HA3 H 3.500 0.008 2 74 . 12 LEU N N 125.799 0.007 1 75 . 12 LEU H H 9.179 0.002 1 76 . 12 LEU HA H 4.264 0.000 1 77 . 12 LEU HB2 H 1.921 0.007 1 78 . 12 LEU HB3 H 1.816 0.000 1 79 . 12 LEU HG H 1.764 0.000 1 80 . 12 LEU HD1 H 0.930 0.009 1 81 . 12 LEU HD2 H 0.813 0.000 1 82 . 13 ILE N N 112.255 0.030 1 83 . 13 ILE H H 9.040 0.001 1 84 . 13 ILE HA H 5.300 0.001 1 85 . 13 ILE HB H 2.540 0.003 1 86 . 13 ILE HG12 H 0.701 0.001 2 87 . 13 ILE HG2 H 1.299 0.001 1 88 . 13 ILE HD1 H 0.842 0.003 1 89 . 14 GLY N N 106.060 0.013 1 90 . 14 GLY H H 7.761 0.002 1 91 . 14 GLY HA2 H 4.775 0.002 2 92 . 14 GLY HA3 H 4.075 0.003 2 93 . 15 LYS N N 122.273 0.011 1 94 . 15 LYS H H 8.609 0.001 1 95 . 15 LYS HA H 4.203 0.001 1 96 . 15 LYS HB3 H 1.199 0.000 1 97 . 15 LYS HB2 H 1.828 0.005 1 98 . 15 LYS HG2 H 1.027 0.000 2 99 . 15 LYS HG3 H 1.260 0.009 2 100 . 16 ASP N N 130.648 0.009 1 101 . 16 ASP H H 10.362 0.002 1 102 . 16 ASP HA H 4.241 0.008 1 103 . 16 ASP HB2 H 2.386 0.000 1 104 . 16 ASP HB3 H 2.937 0.000 1 105 . 17 GLY N N 103.597 0.045 1 106 . 17 GLY H H 9.008 0.006 1 107 . 17 GLY HA2 H 4.061 0.001 2 108 . 17 GLY HA3 H 3.324 0.000 2 109 . 18 HIS N N 117.428 0.000 1 110 . 18 HIS H H 7.970 0.002 1 111 . 18 HIS HA H 5.106 0.003 1 112 . 18 HIS HB2 H 3.329 0.005 2 113 . 18 HIS HB3 H 3.334 0.000 2 114 . 18 HIS HE1 H 8.570 0.000 1 115 . 18 HIS HD2 H 7.299 0.000 1 116 . 19 LEU N N 121.254 0.054 1 117 . 19 LEU H H 8.889 0.001 1 118 . 19 LEU HA H 4.461 0.000 1 119 . 19 LEU HB3 H 1.627 0.000 1 120 . 19 LEU HB2 H 0.187 0.004 1 121 . 19 LEU HG H 1.453 0.002 1 122 . 19 LEU HD1 H 0.702 0.000 1 123 . 19 LEU HD2 H 0.402 0.001 1 124 . 20 PRO HA H 4.242 0.000 1 125 . 20 PRO HB2 H 2.491 0.000 2 126 . 20 PRO HB3 H 1.656 0.004 2 127 . 20 PRO HD2 H 3.237 0.000 2 128 . 20 PRO HD3 H 1.222 0.005 2 129 . 21 TRP N N 110.676 0.008 1 130 . 21 TRP H H 5.681 0.002 1 131 . 21 TRP HA H 4.621 0.004 1 132 . 21 TRP HB2 H 2.411 0.000 1 133 . 21 TRP HB3 H 2.178 0.000 1 134 . 21 TRP HE1 H 10.420 0.000 1 135 . 21 TRP HD1 H 6.466 0.001 1 136 . 21 TRP HE3 H 6.154 0.002 1 137 . 21 TRP HZ3 H 6.609 0.000 1 138 . 21 TRP HH2 H 7.521 0.000 1 139 . 21 TRP HZ2 H 7.035 0.000 1 140 . 22 HIS N N 120.363 0.047 1 141 . 22 HIS H H 8.758 0.001 1 142 . 22 HIS HA H 5.020 0.000 1 143 . 22 HIS HB2 H 2.842 0.000 1 144 . 22 HIS HB3 H 3.213 0.000 1 145 . 22 HIS HE1 H 7.970 0.000 1 146 . 22 HIS HD2 H 7.020 0.000 1 147 . 23 LEU N N 126.067 0.008 1 148 . 23 LEU H H 8.827 0.002 1 149 . 23 LEU HA H 4.797 0.000 1 150 . 23 LEU HB2 H 0.981 0.000 1 151 . 23 LEU HB3 H 2.105 0.000 1 152 . 23 LEU HG H 1.009 0.000 1 153 . 23 LEU HD1 H 0.750 0.001 1 154 . 23 LEU HD2 H -0.034 0.001 1 155 . 24 PRO HA H 3.361 0.000 1 156 . 24 PRO HB2 H 2.253 0.000 2 157 . 24 PRO HB3 H 1.992 0.000 2 158 . 24 PRO HG2 H 2.354 0.000 2 159 . 24 PRO HD2 H 3.724 0.000 2 160 . 25 ASP N N 114.454 0.006 1 161 . 25 ASP H H 8.767 0.001 1 162 . 25 ASP HA H 4.477 0.000 1 163 . 25 ASP HB2 H 3.068 0.000 1 164 . 25 ASP HB3 H 2.256 0.005 1 165 . 26 ASP N N 116.597 0.014 1 166 . 26 ASP H H 6.953 0.001 1 167 . 26 ASP HA H 5.257 0.001 1 168 . 26 ASP HB2 H 2.267 0.002 1 169 . 26 ASP HB3 H 2.653 0.000 1 170 . 27 LEU N N 119.076 0.021 1 171 . 27 LEU H H 7.409 0.004 1 172 . 27 LEU HA H 4.220 0.002 1 173 . 27 LEU HB2 H 2.070 0.000 1 174 . 27 LEU HB3 H 1.575 0.001 1 175 . 27 LEU HG H 1.764 0.000 1 176 . 27 LEU HD2 H 0.601 0.000 1 177 . 27 LEU HD1 H 0.956 0.000 1 178 . 28 HIS N N 121.522 0.051 1 179 . 28 HIS H H 8.309 0.002 1 180 . 28 HIS HA H 4.564 0.000 1 181 . 28 HIS HB3 H 3.343 0.000 1 182 . 28 HIS HB2 H 3.361 0.000 1 183 . 28 HIS HE1 H 7.790 0.000 1 184 . 28 HIS HD2 H 7.106 0.000 1 185 . 29 TYR N N 125.285 0.018 1 186 . 29 TYR H H 8.220 0.001 1 187 . 29 TYR HA H 4.182 0.002 1 188 . 29 TYR HB2 H 3.114 0.000 1 189 . 29 TYR HB3 H 3.353 0.003 1 190 . 29 TYR HD1 H 6.772 0.001 3 191 . 29 TYR HE1 H 6.663 0.001 3 192 . 30 PHE N N 119.866 0.008 1 193 . 30 PHE H H 9.314 0.002 1 194 . 30 PHE HA H 3.730 0.000 1 195 . 30 PHE HB2 H 2.948 0.001 1 196 . 30 PHE HB3 H 3.372 0.003 1 197 . 30 PHE HD1 H 6.957 0.002 3 198 . 30 PHE HE1 H 7.176 0.001 3 199 . 30 PHE HZ H 7.365 0.003 1 200 . 31 ARG N N 120.903 0.013 1 201 . 31 ARG H H 7.766 0.002 1 202 . 31 ARG HA H 3.375 0.004 1 203 . 31 ARG HB3 H 2.162 0.001 1 204 . 31 ARG HB2 H 2.020 0.000 1 205 . 31 ARG HG2 H 1.601 0.000 2 206 . 31 ARG HG3 H 1.523 0.006 2 207 . 31 ARG HD2 H 3.228 0.000 2 208 . 31 ARG HD3 H 3.376 0.000 2 209 . 31 ARG HE H 7.022 0.001 1 210 . 31 ARG NE N 118.777 0.000 1 211 . 32 ALA N N 121.474 0.006 1 212 . 32 ALA H H 7.847 0.001 1 213 . 32 ALA HA H 3.922 0.002 1 214 . 32 ALA HB H 1.342 0.001 1 215 . 33 GLN N N 112.282 0.016 1 216 . 33 GLN H H 7.937 0.005 1 217 . 33 GLN HA H 4.048 0.003 1 218 . 33 GLN HB2 H 1.349 0.002 1 219 . 33 GLN HB3 H 1.986 0.000 1 220 . 33 GLN HE21 H 5.951 0.001 2 221 . 33 GLN HE22 H 6.568 0.000 2 222 . 33 GLN NE2 N 111.386 0.003 1 223 . 33 GLN HG2 H 1.496 0.005 2 224 . 33 GLN HG3 H 2.006 0.000 2 225 . 34 THR N N 104.770 0.016 1 226 . 34 THR H H 7.169 0.002 1 227 . 34 THR HA H 4.174 0.003 1 228 . 34 THR HB H 3.728 0.000 1 229 . 34 THR HG2 H 0.459 0.000 1 230 . 34 THR HG1 H 3.504 0.002 1 231 . 35 VAL N N 120.659 0.007 1 232 . 35 VAL H H 7.681 0.002 1 233 . 35 VAL HA H 3.731 0.003 1 234 . 35 VAL HB H 2.020 0.001 1 235 . 35 VAL HG1 H 0.957 0.006 1 236 . 35 VAL HG2 H 0.957 0.000 1 237 . 36 GLY N N 111.796 0.014 1 238 . 36 GLY H H 9.235 0.001 1 239 . 36 GLY HA2 H 4.187 0.003 2 240 . 36 GLY HA3 H 3.872 0.000 2 241 . 37 LYS N N 120.352 0.021 1 242 . 37 LYS H H 7.805 0.001 1 243 . 37 LYS HA H 4.712 0.005 1 244 . 37 LYS HB2 H 2.022 0.005 1 245 . 37 LYS HB3 H 1.679 0.005 1 246 . 37 LYS HG2 H 1.280 0.002 2 247 . 37 LYS HG3 H 1.600 0.000 2 248 . 38 ILE N N 119.104 0.033 1 249 . 38 ILE H H 8.393 0.003 1 250 . 38 ILE HA H 4.103 0.006 1 251 . 38 ILE HB H 1.857 0.003 1 252 . 38 ILE HG12 H 0.742 0.000 2 253 . 38 ILE HG13 H 1.714 0.000 2 254 . 38 ILE HG2 H 0.676 0.005 1 255 . 38 ILE HD1 H 1.002 0.000 1 256 . 39 MET N N 129.049 0.039 1 257 . 39 MET H H 8.866 0.003 1 258 . 39 MET HA H 5.082 0.005 1 259 . 39 MET HB2 H 2.180 0.002 1 260 . 39 MET HB3 H 2.401 0.002 1 261 . 39 MET HE H 2.043 0.014 1 262 . 40 VAL N N 129.545 0.026 1 263 . 40 VAL H H 9.054 0.000 1 264 . 40 VAL HA H 4.839 0.000 1 265 . 40 VAL HB H 1.712 0.000 1 266 . 40 VAL HG1 H 0.512 0.020 1 267 . 40 VAL HG2 H 0.512 0.000 1 268 . 41 VAL N N 119.776 0.047 1 269 . 41 VAL H H 8.975 0.005 1 270 . 41 VAL HA H 5.504 0.001 1 271 . 41 VAL HB H 2.107 0.000 1 272 . 41 VAL HG1 H 0.895 0.006 2 273 . 41 VAL HG2 H 0.930 0.000 2 274 . 42 GLY N N 107.717 0.005 1 275 . 42 GLY H H 9.056 0.002 1 276 . 42 GLY HA2 H 3.995 0.001 2 277 . 42 GLY HA3 H 3.879 0.000 2 278 . 43 ARG N N 120.112 0.012 1 279 . 43 ARG H H 7.418 0.001 1 280 . 43 ARG HA H 3.509 0.004 1 281 . 43 ARG HB2 H 1.904 0.000 2 282 . 43 ARG HB3 H 1.941 0.000 2 283 . 43 ARG HG2 H 1.321 0.000 2 284 . 43 ARG HG3 H 1.340 0.000 2 285 . 43 ARG HD2 H 2.714 0.000 2 286 . 43 ARG HD3 H 3.078 0.000 2 287 . 43 ARG HE H 9.220 0.002 1 288 . 43 ARG NE N 119.596 0.013 1 289 . 44 ARG N N 112.791 0.044 1 290 . 44 ARG H H 6.918 0.001 1 291 . 44 ARG HA H 3.890 0.001 1 292 . 44 ARG HB2 H 1.960 0.000 2 293 . 44 ARG HB3 H 1.919 0.002 2 294 . 44 ARG HG2 H 1.599 0.000 2 295 . 44 ARG HG3 H 1.600 0.000 2 296 . 44 ARG HE H 7.310 0.000 1 297 . 44 ARG NE N 118.400 0.000 1 298 . 45 THR N N 119.831 0.022 1 299 . 45 THR H H 7.488 0.003 1 300 . 45 THR HA H 3.405 0.001 1 301 . 45 THR HB H 3.785 0.000 1 302 . 45 THR HG2 H 0.691 0.000 1 303 . 45 THR HG1 H 6.181 0.003 1 304 . 46 TYR N N 121.990 0.021 1 305 . 46 TYR H H 8.350 0.002 1 306 . 46 TYR HA H 4.366 0.000 1 307 . 46 TYR HB3 H 2.851 0.001 1 308 . 46 TYR HB2 H 3.507 0.006 1 309 . 46 TYR HD1 H 7.025 0.001 3 310 . 47 GLU N N 110.744 0.042 1 311 . 47 GLU H H 7.321 0.001 1 312 . 47 GLU HA H 3.584 0.003 1 313 . 47 GLU HB2 H 2.074 0.000 1 314 . 47 GLU HB3 H 1.959 0.002 1 315 . 47 GLU HG2 H 2.229 0.000 2 316 . 47 GLU HG3 H 2.881 0.000 2 317 . 48 SER N N 116.309 0.027 1 318 . 48 SER H H 7.521 0.001 1 319 . 48 SER HA H 4.288 0.003 1 320 . 48 SER HB2 H 3.920 0.000 2 321 . 48 SER HB3 H 3.811 0.007 2 322 . 49 PHE N N 123.103 0.010 1 323 . 49 PHE H H 7.088 0.001 1 324 . 49 PHE HA H 4.793 0.000 1 325 . 49 PHE HB2 H 2.923 0.008 2 326 . 49 PHE HB3 H 2.969 0.000 2 327 . 49 PHE HD1 H 6.884 0.001 3 328 . 49 PHE HE1 H 6.335 0.001 3 329 . 49 PHE HZ H 6.660 0.000 1 330 . 50 PRO HA H 4.277 0.000 1 331 . 50 PRO HB2 H 2.400 0.000 2 332 . 50 PRO HB3 H 2.176 0.000 2 333 . 50 PRO HG2 H 1.981 0.000 2 334 . 50 PRO HD2 H 3.921 0.000 2 335 . 50 PRO HD3 H 4.234 0.000 2 336 . 51 LYS N N 116.528 0.037 1 337 . 51 LYS H H 7.337 0.001 1 338 . 51 LYS HA H 4.429 0.005 1 339 . 51 LYS HB2 H 1.605 0.004 2 340 . 51 LYS HB3 H 1.691 0.004 2 341 . 51 LYS HG2 H 1.330 0.000 2 342 . 51 LYS HG3 H 1.418 0.000 2 343 . 52 ARG N N 120.896 0.021 1 344 . 52 ARG H H 8.174 0.002 1 345 . 52 ARG HA H 4.371 0.000 1 346 . 52 ARG HB2 H 1.322 0.005 2 347 . 52 ARG HB3 H 1.418 0.000 2 348 . 52 ARG HG2 H 1.171 0.000 2 349 . 52 ARG HG3 H 1.037 0.000 2 350 . 52 ARG HD2 H 2.686 0.001 2 351 . 52 ARG HD3 H 2.176 0.008 2 352 . 52 ARG HE H 6.714 0.004 1 353 . 52 ARG NE N 118.518 0.017 1 354 . 53 PRO HA H 4.601 0.000 1 355 . 53 PRO HB2 H 2.063 0.010 2 356 . 53 PRO HB3 H 2.384 0.001 2 357 . 53 PRO HG2 H 1.772 0.000 2 358 . 53 PRO HG3 H 1.900 0.000 2 359 . 54 LEU N N 122.534 0.013 1 360 . 54 LEU H H 9.604 0.002 1 361 . 54 LEU HA H 4.497 0.000 1 362 . 54 LEU HB2 H 1.097 0.000 1 363 . 54 LEU HB3 H 1.403 0.000 1 364 . 54 LEU HG H 1.478 0.000 1 365 . 54 LEU HD1 H 0.326 0.000 1 366 . 54 LEU HD2 H 0.592 0.003 1 367 . 55 PRO HA H 4.530 0.004 1 368 . 55 PRO HB3 H 2.067 0.000 2 369 . 55 PRO HB2 H 2.202 0.000 2 370 . 56 GLU N N 113.688 0.017 1 371 . 56 GLU H H 9.143 0.001 1 372 . 56 GLU HA H 3.886 0.000 1 373 . 56 GLU HB2 H 2.237 0.000 1 374 . 56 GLU HB3 H 2.383 0.004 1 375 . 57 ARG N N 112.610 0.038 1 376 . 57 ARG H H 7.694 0.003 1 377 . 57 ARG HA H 4.637 0.003 1 378 . 57 ARG HB2 H 2.520 0.003 1 379 . 57 ARG HB3 H 1.871 0.007 1 380 . 57 ARG HG2 H 1.081 0.007 2 381 . 57 ARG HG3 H 1.420 0.002 2 382 . 57 ARG HD2 H 2.524 0.004 2 383 . 57 ARG HD3 H 3.015 0.002 2 384 . 57 ARG HE H 5.952 0.001 1 385 . 57 ARG NE N 117.698 0.004 1 386 . 58 THR N N 119.109 0.053 1 387 . 58 THR H H 8.374 0.005 1 388 . 58 THR HA H 4.376 0.003 1 389 . 58 THR HB H 4.094 0.000 1 390 . 58 THR HG2 H 1.112 0.001 1 391 . 59 ASN N N 127.341 0.050 1 392 . 59 ASN H H 9.735 0.002 1 393 . 59 ASN HA H 5.040 0.002 1 394 . 59 ASN HB3 H 2.155 0.000 1 395 . 59 ASN HB2 H 3.040 0.000 1 396 . 59 ASN HD21 H 7.996 0.003 2 397 . 59 ASN HD22 H 6.842 0.009 2 398 . 59 ASN ND2 N 111.488 0.014 1 399 . 60 VAL N N 126.578 0.019 1 400 . 60 VAL H H 9.138 0.002 1 401 . 60 VAL HA H 4.727 0.003 1 402 . 60 VAL HB H 1.711 0.013 1 403 . 60 VAL HG1 H 0.523 0.000 1 404 . 60 VAL HG2 H 0.293 0.000 1 405 . 61 VAL N N 126.412 0.048 1 406 . 61 VAL H H 8.579 0.001 1 407 . 61 VAL HA H 4.520 0.002 1 408 . 61 VAL HB H 1.296 0.000 1 409 . 61 VAL HG1 H 0.336 0.002 1 410 . 61 VAL HG2 H -0.218 0.002 1 411 . 62 LEU N N 127.655 0.032 1 412 . 62 LEU H H 7.638 0.002 1 413 . 62 LEU HA H 4.474 0.001 1 414 . 62 LEU HB2 H 0.463 0.000 2 415 . 62 LEU HB3 H 0.494 0.000 2 416 . 62 LEU HG H 0.458 0.000 1 417 . 62 LEU HD1 H -0.068 0.001 2 418 . 62 LEU HD2 H 0.224 0.001 2 419 . 63 THR N N 117.752 0.054 1 420 . 63 THR H H 8.076 0.005 1 421 . 63 THR HA H 5.094 0.000 1 422 . 63 THR HB H 3.672 0.000 1 423 . 63 THR HG2 H 0.942 0.000 1 424 . 64 HIS N N 127.720 0.015 1 425 . 64 HIS H H 10.536 0.003 1 426 . 64 HIS HA H 5.015 0.001 1 427 . 64 HIS HB2 H 3.164 0.000 2 428 . 64 HIS HB3 H 3.324 0.000 2 429 . 64 HIS HE1 H 7.670 0.000 1 430 . 64 HIS HD2 H 7.193 0.002 1 431 . 65 GLN N N 122.858 0.050 1 432 . 65 GLN H H 9.293 0.001 1 433 . 65 GLN HA H 4.190 0.004 1 434 . 65 GLN HB2 H 2.227 0.000 2 435 . 65 GLN HB3 H 2.271 0.000 2 436 . 65 GLN HG2 H 2.606 0.003 2 437 . 65 GLN HG3 H 2.160 0.000 2 438 . 65 GLN HE21 H 6.977 0.003 2 439 . 65 GLN HE22 H 8.383 0.005 2 440 . 65 GLN NE2 N 113.692 0.050 1 441 . 66 GLU N N 127.111 0.026 1 442 . 66 GLU H H 8.837 0.001 1 443 . 66 GLU HA H 3.422 0.001 1 444 . 66 GLU HB2 H 1.894 0.004 2 445 . 66 GLU HB3 H 2.011 0.000 2 446 . 66 GLU HG2 H 1.980 0.000 2 447 . 66 GLU HG3 H 2.230 0.000 2 448 . 67 ASP N N 116.634 0.011 1 449 . 67 ASP H H 8.534 0.002 1 450 . 67 ASP HA H 4.683 0.005 1 451 . 67 ASP HB2 H 2.697 0.003 2 452 . 67 ASP HB3 H 2.783 0.000 2 453 . 68 TYR N N 121.443 0.022 1 454 . 68 TYR H H 7.150 0.003 1 455 . 68 TYR HA H 4.079 0.000 1 456 . 68 TYR HB2 H 3.102 0.000 1 457 . 68 TYR HB3 H 2.697 0.000 1 458 . 68 TYR HD1 H 6.841 0.001 3 459 . 68 TYR HE1 H 6.693 0.001 3 460 . 69 GLN N N 126.671 0.051 1 461 . 69 GLN H H 7.761 0.001 1 462 . 69 GLN HA H 4.300 0.000 1 463 . 69 GLN HB2 H 1.773 0.002 1 464 . 69 GLN HB3 H 1.911 0.002 1 465 . 69 GLN HG2 H 2.303 0.004 2 466 . 69 GLN HG3 H 2.678 0.000 2 467 . 69 GLN HE21 H 6.752 0.001 2 468 . 69 GLN HE22 H 7.363 0.000 2 469 . 69 GLN NE2 N 112.847 0.011 1 470 . 70 ALA N N 128.011 0.046 1 471 . 70 ALA H H 8.452 0.001 1 472 . 70 ALA HA H 4.444 0.004 1 473 . 70 ALA HB H 1.191 0.000 1 474 . 71 GLN N N 122.515 0.008 1 475 . 71 GLN H H 8.562 0.001 1 476 . 71 GLN HA H 4.063 0.000 1 477 . 71 GLN HB2 H 2.071 0.003 2 478 . 71 GLN HB3 H 2.074 0.000 2 479 . 71 GLN HG2 H 2.379 0.004 2 480 . 71 GLN HG3 H 2.383 0.000 2 481 . 71 GLN HE21 H 6.790 0.000 2 482 . 71 GLN HE22 H 7.463 0.001 2 483 . 71 GLN NE2 N 111.545 0.054 1 484 . 72 GLY N N 112.021 0.011 1 485 . 72 GLY H H 8.851 0.002 1 486 . 72 GLY HA2 H 4.288 0.001 2 487 . 72 GLY HA3 H 3.702 0.002 2 488 . 73 ALA N N 123.103 0.011 1 489 . 73 ALA H H 7.908 0.002 1 490 . 73 ALA HA H 4.756 0.003 1 491 . 73 ALA HB H 1.188 0.005 1 492 . 74 VAL N N 123.126 0.027 1 493 . 74 VAL H H 8.803 0.006 1 494 . 74 VAL HA H 3.922 0.003 1 495 . 74 VAL HB H 1.672 0.007 1 496 . 74 VAL HG1 H 0.386 0.002 1 497 . 74 VAL HG2 H 0.588 0.000 1 498 . 75 VAL N N 127.944 0.004 1 499 . 75 VAL H H 8.330 0.003 1 500 . 75 VAL HA H 4.413 0.004 1 501 . 75 VAL HB H 1.945 0.006 1 502 . 75 VAL HG1 H 0.742 0.004 1 503 . 75 VAL HG2 H 0.875 0.001 1 504 . 76 VAL N N 120.385 0.020 1 505 . 76 VAL H H 8.571 0.003 1 506 . 76 VAL HA H 4.365 0.002 1 507 . 76 VAL HB H 2.122 0.006 1 508 . 76 VAL HG1 H 0.452 0.002 1 509 . 76 VAL HG2 H 0.626 0.002 1 510 . 77 HIS N N 113.377 0.006 1 511 . 77 HIS H H 8.651 0.001 1 512 . 77 HIS HA H 5.822 0.001 1 513 . 77 HIS HB2 H 3.129 0.001 1 514 . 77 HIS HB3 H 3.692 0.000 1 515 . 77 HIS HE1 H 8.401 0.000 1 516 . 77 HIS HD2 H 7.310 0.000 1 517 . 78 ASP N N 113.980 0.027 1 518 . 78 ASP H H 7.435 0.002 1 519 . 78 ASP HA H 4.885 0.000 1 520 . 78 ASP HB2 H 3.048 0.004 2 521 . 78 ASP HB3 H 3.195 0.007 2 522 . 79 VAL N N 118.526 0.019 1 523 . 79 VAL H H 8.438 0.001 1 524 . 79 VAL HA H 3.365 0.000 1 525 . 79 VAL HB H 1.836 0.000 1 526 . 79 VAL HG1 H 0.545 0.000 2 527 . 79 VAL HG2 H 0.627 0.000 2 528 . 80 ALA N N 122.897 0.023 1 529 . 80 ALA H H 8.337 0.001 1 530 . 80 ALA HA H 4.333 0.000 1 531 . 80 ALA HB H 1.536 0.000 1 532 . 81 ALA N N 120.896 0.051 1 533 . 81 ALA H H 8.381 0.003 1 534 . 81 ALA HA H 4.309 0.005 1 535 . 81 ALA HB H 1.652 0.002 1 536 . 82 VAL N N 120.087 0.050 1 537 . 82 VAL H H 7.733 0.002 1 538 . 82 VAL HA H 3.454 0.004 1 539 . 82 VAL HB H 2.481 0.003 1 540 . 82 VAL HG1 H 0.662 0.004 1 541 . 82 VAL HG2 H 1.007 0.000 1 542 . 83 PHE N N 117.734 0.020 1 543 . 83 PHE H H 7.535 0.003 1 544 . 83 PHE HA H 4.478 0.000 1 545 . 83 PHE HB2 H 3.008 0.000 1 546 . 83 PHE HB3 H 3.347 0.000 1 547 . 83 PHE HD1 H 7.377 0.002 3 548 . 83 PHE HE1 H 7.427 0.001 3 549 . 84 ALA N N 122.541 0.011 1 550 . 84 ALA H H 8.561 0.001 1 551 . 84 ALA HA H 4.230 0.005 1 552 . 84 ALA HB H 1.572 0.005 1 553 . 85 TYR N N 120.163 0.037 1 554 . 85 TYR H H 7.865 0.001 1 555 . 85 TYR HA H 4.114 0.000 1 556 . 85 TYR HB3 H 3.166 0.005 1 557 . 85 TYR HB2 H 3.241 0.000 1 558 . 85 TYR HD1 H 6.967 0.001 3 559 . 85 TYR HE1 H 6.537 0.001 3 560 . 86 ALA N N 122.803 0.019 1 561 . 86 ALA H H 8.783 0.002 1 562 . 86 ALA HA H 3.946 0.000 1 563 . 86 ALA HB H 1.717 0.000 1 564 . 87 LYS N N 117.731 0.022 1 565 . 87 LYS H H 8.138 0.003 1 566 . 87 LYS HA H 4.071 0.000 1 567 . 87 LYS HB2 H 1.996 0.000 2 568 . 87 LYS HB3 H 1.979 0.000 2 569 . 87 LYS HG2 H 1.715 0.003 2 570 . 87 LYS HG3 H 1.700 0.000 2 571 . 88 GLN N N 114.762 0.025 1 572 . 88 GLN H H 7.250 0.002 1 573 . 88 GLN HA H 4.084 0.003 1 574 . 88 GLN HB2 H 1.855 0.000 2 575 . 88 GLN HB3 H 1.845 0.000 2 576 . 88 GLN HG2 H 2.301 0.006 2 577 . 88 GLN HG3 H 2.448 0.000 2 578 . 88 GLN HE21 H 6.803 0.000 2 579 . 88 GLN HE22 H 7.274 0.001 2 580 . 88 GLN NE2 N 111.483 0.011 1 581 . 89 HIS N N 117.710 0.008 1 582 . 89 HIS H H 7.506 0.003 1 583 . 89 HIS HA H 4.792 0.002 1 584 . 89 HIS HB2 H 2.681 0.000 1 585 . 89 HIS HB3 H 3.451 0.000 1 586 . 89 HIS HE1 H 8.270 0.000 1 587 . 89 HIS HD2 H 6.541 0.001 1 588 . 90 PRO HB2 H 2.087 0.000 2 589 . 90 PRO HB3 H 2.228 0.000 2 590 . 90 PRO HG2 H 1.874 0.000 2 591 . 90 PRO HG3 H 1.989 0.000 2 592 . 90 PRO HD2 H 3.309 0.000 2 593 . 90 PRO HD3 H 3.485 0.000 2 594 . 91 ASP N N 116.831 0.019 1 595 . 91 ASP H H 8.874 0.001 1 596 . 91 ASP HA H 4.530 0.001 1 597 . 91 ASP HB2 H 2.730 0.000 2 598 . 91 ASP HB3 H 2.724 0.000 2 599 . 92 GLN N N 119.266 0.029 1 600 . 92 GLN H H 7.805 0.002 1 601 . 92 GLN HA H 4.861 0.003 1 602 . 92 GLN HB2 H 2.217 0.001 1 603 . 92 GLN HB3 H 2.008 0.004 1 604 . 92 GLN HG2 H 2.364 0.003 2 605 . 92 GLN HG3 H 2.211 0.000 2 606 . 92 GLN HE21 H 6.163 0.002 2 607 . 92 GLN HE22 H 6.934 0.000 2 608 . 92 GLN NE2 N 108.296 0.048 1 609 . 93 GLU N N 121.996 0.008 1 610 . 93 GLU H H 8.334 0.001 1 611 . 93 GLU HA H 4.362 0.003 1 612 . 93 GLU HB2 H 1.804 0.002 1 613 . 93 GLU HB3 H 2.035 0.000 1 614 . 93 GLU HG2 H 2.352 0.002 2 615 . 93 GLU HG3 H 2.360 0.000 2 616 . 94 LEU N N 123.394 0.015 1 617 . 94 LEU H H 8.468 0.000 1 618 . 94 LEU HA H 4.914 0.004 1 619 . 94 LEU HB2 H 1.523 0.002 2 620 . 94 LEU HB3 H 1.700 0.000 2 621 . 94 LEU HG H 1.416 0.000 1 622 . 94 LEU HD1 H 0.761 0.000 2 623 . 94 LEU HD2 H 0.764 0.001 2 624 . 95 VAL N N 127.124 0.004 1 625 . 95 VAL H H 9.432 0.003 1 626 . 95 VAL HA H 4.789 0.001 1 627 . 95 VAL HB H 1.909 0.003 1 628 . 95 VAL HG1 H 0.895 0.002 2 629 . 95 VAL HG2 H 0.903 0.000 2 630 . 96 ILE N N 127.994 0.029 1 631 . 96 ILE H H 9.718 0.004 1 632 . 96 ILE HA H 4.317 0.001 1 633 . 96 ILE HB H 2.609 0.001 1 634 . 96 ILE HG12 H 1.428 0.000 2 635 . 96 ILE HG13 H 0.903 0.005 2 636 . 96 ILE HG2 H 0.450 0.000 1 637 . 96 ILE HD1 H -0.143 0.002 1 638 . 97 ALA N N 128.826 0.050 1 639 . 97 ALA H H 9.129 0.001 1 640 . 97 ALA HA H 5.576 0.002 1 641 . 97 ALA HB H 1.689 0.002 1 642 . 98 GLY N N 100.999 0.028 1 643 . 98 GLY H H 5.860 0.003 1 644 . 98 GLY HA2 H 4.158 0.000 2 645 . 98 GLY HA3 H 2.001 0.001 2 646 . 99 GLY N N 110.968 0.020 1 647 . 99 GLY H H 7.833 0.002 1 648 . 99 GLY HA2 H 3.442 0.005 2 649 . 99 GLY HA3 H 3.842 0.000 2 650 . 100 ALA N N 122.585 0.014 1 651 . 100 ALA H H 6.789 0.001 1 652 . 100 ALA HA H 3.985 0.000 1 653 . 100 ALA HB H 1.487 0.004 1 654 . 101 GLN N N 120.429 0.028 1 655 . 101 GLN H H 9.731 0.001 1 656 . 101 GLN HA H 4.056 0.002 1 657 . 101 GLN HB2 H 2.338 0.002 1 658 . 101 GLN HB3 H 2.621 0.001 1 659 . 101 GLN HG2 H 2.424 0.000 2 660 . 101 GLN HG3 H 3.073 0.000 2 661 . 101 GLN HE21 H 6.907 0.000 2 662 . 101 GLN HE22 H 7.416 0.001 2 663 . 101 GLN NE2 N 110.162 0.026 1 664 . 102 ILE N N 125.196 0.053 1 665 . 102 ILE H H 7.222 0.005 1 666 . 102 ILE HA H 3.749 0.000 1 667 . 102 ILE HB H 1.401 0.011 1 668 . 102 ILE HG12 H 1.420 0.002 2 669 . 102 ILE HG13 H 0.689 0.002 2 670 . 102 ILE HG2 H 0.464 0.003 1 671 . 102 ILE HD1 H 0.085 0.001 1 672 . 103 PHE N N 120.957 0.021 1 673 . 103 PHE H H 8.445 0.003 1 674 . 103 PHE HA H 4.118 0.001 1 675 . 103 PHE HB2 H 2.724 0.000 1 676 . 103 PHE HB3 H 2.528 0.002 1 677 . 103 PHE HD1 H 5.839 0.000 3 678 . 103 PHE HE1 H 6.879 0.004 3 679 . 103 PHE HZ H 7.548 0.005 1 680 . 104 THR N N 114.778 0.027 1 681 . 104 THR H H 8.197 0.002 1 682 . 104 THR HA H 3.764 0.000 1 683 . 104 THR HB H 4.531 0.000 1 684 . 104 THR HG2 H 1.266 0.010 1 685 . 105 ALA N N 122.878 0.053 1 686 . 105 ALA H H 7.716 0.003 1 687 . 105 ALA HA H 4.117 0.000 1 688 . 105 ALA HB H 1.352 0.001 1 689 . 106 PHE N N 112.592 0.017 1 690 . 106 PHE H H 7.544 0.005 1 691 . 106 PHE HA H 4.915 0.000 1 692 . 106 PHE HB2 H 2.972 0.002 1 693 . 106 PHE HB3 H 3.863 0.001 1 694 . 106 PHE HD1 H 7.611 0.001 3 695 . 106 PHE HE1 H 6.684 0.001 3 696 . 106 PHE HZ H 6.771 0.000 1 697 . 107 LYS N N 120.401 0.006 1 698 . 107 LYS H H 7.520 0.003 1 699 . 107 LYS HA H 4.070 0.000 1 700 . 107 LYS HB2 H 1.969 0.006 2 701 . 107 LYS HB3 H 2.104 0.001 2 702 . 107 LYS HG2 H 1.635 0.000 2 703 . 107 LYS HG3 H 1.365 0.000 2 704 . 107 LYS HD2 H 1.752 0.000 2 705 . 108 ASP N N 118.285 0.037 1 706 . 108 ASP H H 8.589 0.001 1 707 . 108 ASP HA H 4.808 0.004 1 708 . 108 ASP HB2 H 2.540 0.001 1 709 . 108 ASP HB3 H 2.822 0.002 1 710 . 109 ASP N N 118.222 0.014 1 711 . 109 ASP H H 7.983 0.001 1 712 . 109 ASP HA H 4.925 0.003 1 713 . 109 ASP HB2 H 2.657 0.000 1 714 . 109 ASP HB3 H 3.121 0.000 1 715 . 110 VAL N N 117.100 0.053 1 716 . 110 VAL H H 6.977 0.001 1 717 . 110 VAL HA H 3.921 0.004 1 718 . 110 VAL HB H 1.289 0.000 1 719 . 110 VAL HG2 H 0.389 0.007 1 720 . 110 VAL HG1 H 0.439 0.007 1 721 . 111 ASP N N 121.421 0.031 1 722 . 111 ASP H H 8.492 0.002 1 723 . 111 ASP HA H 5.000 0.005 1 724 . 111 ASP HB3 H 2.988 0.002 1 725 . 111 ASP HB2 H 2.721 0.006 1 726 . 112 THR N N 117.725 0.021 1 727 . 112 THR H H 7.728 0.001 1 728 . 112 THR HA H 5.561 0.004 1 729 . 112 THR HB H 3.924 0.002 1 730 . 112 THR HG2 H 1.409 0.000 1 731 . 113 LEU N N 125.263 0.009 1 732 . 113 LEU H H 9.571 0.009 1 733 . 113 LEU HA H 5.039 0.002 1 734 . 113 LEU HB2 H 1.888 0.001 1 735 . 113 LEU HB3 H 1.418 0.004 1 736 . 113 LEU HG H 0.912 0.003 1 737 . 113 LEU HD1 H -0.966 0.001 1 738 . 113 LEU HD2 H 0.290 0.003 1 739 . 114 LEU N N 126.406 0.041 1 740 . 114 LEU H H 9.366 0.002 1 741 . 114 LEU HA H 5.376 0.002 1 742 . 114 LEU HB2 H 2.570 0.001 1 743 . 114 LEU HB3 H 1.682 0.002 1 744 . 114 LEU HG H 1.807 0.001 1 745 . 114 LEU HD1 H 0.993 0.002 1 746 . 114 LEU HD2 H 1.038 0.000 1 747 . 115 VAL N N 121.440 0.050 1 748 . 115 VAL H H 7.926 0.003 1 749 . 115 VAL HA H 4.438 0.002 1 750 . 115 VAL HB H 0.630 0.000 1 751 . 115 VAL HG1 H 0.601 0.002 1 752 . 115 VAL HG2 H -0.048 0.004 1 753 . 116 THR N N 125.506 0.008 1 754 . 116 THR H H 8.752 0.005 1 755 . 116 THR HA H 4.810 0.002 1 756 . 116 THR HB H 4.079 0.003 1 757 . 116 THR HG2 H 0.546 0.001 1 758 . 116 THR HG1 H 5.123 0.000 1 759 . 117 ARG N N 127.200 0.053 1 760 . 117 ARG H H 9.201 0.001 1 761 . 117 ARG HA H 4.708 0.007 1 762 . 117 ARG HB3 H 1.747 0.002 1 763 . 117 ARG HB2 H 1.364 0.000 1 764 . 117 ARG HG2 H 1.160 0.000 2 765 . 117 ARG HD2 H 2.890 0.000 2 766 . 117 ARG HD3 H 3.209 0.000 2 767 . 117 ARG HE H 8.444 0.001 1 768 . 117 ARG NE N 120.101 0.026 1 769 . 118 LEU N N 130.164 0.048 1 770 . 118 LEU H H 9.188 0.001 1 771 . 118 LEU HA H 4.502 0.001 1 772 . 118 LEU HB3 H 1.853 0.001 1 773 . 118 LEU HB2 H 1.066 0.001 1 774 . 118 LEU HG H 0.899 0.007 1 775 . 118 LEU HD1 H -0.328 0.005 1 776 . 118 LEU HD2 H -0.617 0.001 1 777 . 119 ALA N N 120.898 0.035 1 778 . 119 ALA H H 8.301 0.004 1 779 . 119 ALA HA H 4.026 0.000 1 780 . 119 ALA HB H 1.365 0.003 1 781 . 120 GLY N N 103.412 0.013 1 782 . 120 GLY H H 8.129 0.002 1 783 . 120 GLY HA2 H 4.192 0.000 2 784 . 120 GLY HA3 H 3.548 0.000 2 785 . 121 SER N N 111.517 0.021 1 786 . 121 SER H H 7.582 0.001 1 787 . 121 SER HA H 5.049 0.000 1 788 . 121 SER HB2 H 3.568 0.002 2 789 . 121 SER HB3 H 3.566 0.000 2 790 . 122 PHE N N 126.343 0.009 1 791 . 122 PHE H H 9.716 0.004 1 792 . 122 PHE HA H 4.766 0.000 1 793 . 122 PHE HB2 H 2.883 0.001 1 794 . 122 PHE HB3 H 3.391 0.004 1 795 . 122 PHE HD1 H 7.544 0.001 3 796 . 122 PHE HE1 H 7.191 0.002 3 797 . 122 PHE HZ H 7.010 0.000 1 798 . 123 GLU N N 119.288 0.021 1 799 . 123 GLU H H 8.151 0.001 1 800 . 123 GLU HA H 4.696 0.006 1 801 . 123 GLU HB3 H 1.966 0.007 1 802 . 123 GLU HB2 H 2.047 0.003 1 803 . 123 GLU HG2 H 2.355 0.001 2 804 . 123 GLU HG3 H 2.243 0.000 2 805 . 124 GLY N N 107.676 0.041 1 806 . 124 GLY H H 8.341 0.001 1 807 . 124 GLY HA2 H 4.215 0.000 2 808 . 124 GLY HA3 H 4.059 0.005 2 809 . 125 ASP N N 115.278 0.009 1 810 . 125 ASP H H 8.513 0.002 1 811 . 125 ASP HA H 4.967 0.001 1 812 . 125 ASP HB2 H 3.104 0.004 1 813 . 125 ASP HB3 H 2.629 0.000 1 814 . 126 THR N N 117.428 0.000 1 815 . 126 THR H H 7.695 0.001 1 816 . 126 THR HA H 4.755 0.005 1 817 . 126 THR HB H 3.648 0.009 1 818 . 126 THR HG2 H 1.239 0.003 1 819 . 127 LYS N N 128.956 0.048 1 820 . 127 LYS H H 8.997 0.000 1 821 . 127 LYS HA H 5.067 0.005 1 822 . 127 LYS HB2 H 1.694 0.002 1 823 . 127 LYS HB3 H 1.933 0.000 1 824 . 127 LYS HG2 H 1.243 0.000 2 825 . 128 MET N N 119.799 0.054 1 826 . 128 MET H H 9.042 0.001 1 827 . 128 MET HA H 4.148 0.000 1 828 . 128 MET HB2 H 1.302 0.000 1 829 . 128 MET HB3 H 1.998 0.000 1 830 . 128 MET HG2 H 2.180 0.001 2 831 . 128 MET HE H -0.313 0.003 1 832 . 129 ILE N N 118.226 0.010 1 833 . 129 ILE H H 7.177 0.000 1 834 . 129 ILE HA H 4.356 0.000 1 835 . 129 ILE HB H 1.963 0.000 1 836 . 129 ILE HG12 H 1.287 0.000 2 837 . 129 ILE HG13 H 0.713 0.000 2 838 . 129 ILE HG2 H 1.116 0.000 1 839 . 129 ILE HD1 H 0.772 0.000 1 840 . 130 PRO HA H 4.487 0.000 1 841 . 130 PRO HB2 H 1.874 0.000 2 842 . 130 PRO HB3 H 2.294 0.000 2 843 . 131 LEU N N 122.533 0.009 1 844 . 131 LEU H H 7.456 0.001 1 845 . 131 LEU HA H 4.340 0.007 1 846 . 131 LEU HB2 H 0.515 0.000 1 847 . 131 LEU HB3 H 0.228 0.006 1 848 . 131 LEU HG H 1.217 0.006 1 849 . 131 LEU HD1 H -0.040 0.002 1 850 . 131 LEU HD2 H 0.399 0.003 1 851 . 132 ASN N N 119.092 0.028 1 852 . 132 ASN H H 8.802 0.002 1 853 . 132 ASN HA H 4.989 0.000 1 854 . 132 ASN HB2 H 3.046 0.005 1 855 . 132 ASN HB3 H 2.714 0.005 1 856 . 132 ASN HD21 H 6.869 0.003 2 857 . 132 ASN HD22 H 7.609 0.001 2 858 . 132 ASN ND2 N 112.346 0.022 1 859 . 133 TRP N N 123.892 0.011 1 860 . 133 TRP H H 7.783 0.002 1 861 . 133 TRP HA H 3.772 0.000 1 862 . 133 TRP HB2 H 2.961 0.000 1 863 . 133 TRP HB3 H 3.204 0.000 1 864 . 133 TRP HE1 H 9.989 0.000 1 865 . 133 TRP HD1 H 7.398 0.000 1 866 . 133 TRP HE3 H 5.718 0.002 1 867 . 133 TRP HZ3 H 4.550 0.000 1 868 . 133 TRP HH2 H 6.625 0.001 1 869 . 133 TRP HZ2 H 7.592 0.001 1 870 . 134 ASP N N 115.485 0.030 1 871 . 134 ASP H H 8.236 0.000 1 872 . 134 ASP HA H 4.770 0.004 1 873 . 134 ASP HB2 H 2.750 0.000 1 874 . 134 ASP HB3 H 2.852 0.003 1 875 . 135 ASP N N 117.728 0.020 1 876 . 135 ASP H H 7.990 0.003 1 877 . 135 ASP HA H 4.750 0.000 1 878 . 135 ASP HB2 H 2.740 0.004 1 879 . 135 ASP HB3 H 2.534 0.000 1 880 . 136 PHE N N 118.520 0.018 1 881 . 136 PHE H H 8.302 0.004 1 882 . 136 PHE HA H 5.200 0.002 1 883 . 136 PHE HB2 H 3.333 0.002 1 884 . 136 PHE HB3 H 3.265 0.001 1 885 . 136 PHE HD1 H 6.962 0.002 3 886 . 136 PHE HE1 H 6.880 0.002 3 887 . 137 THR N N 115.238 0.028 1 888 . 137 THR H H 9.380 0.001 1 889 . 137 THR HA H 4.868 0.000 1 890 . 137 THR HB H 3.974 0.002 1 891 . 137 THR HG2 H 1.200 0.001 1 892 . 138 LYS N N 131.218 0.024 1 893 . 138 LYS H H 8.544 0.001 1 894 . 138 LYS HA H 3.595 0.001 1 895 . 138 LYS HB2 H -0.766 0.002 1 896 . 138 LYS HB3 H 1.101 0.000 1 897 . 138 LYS HG2 H 0.583 0.013 2 898 . 138 LYS HG3 H 0.103 0.002 2 899 . 138 LYS HD2 H 0.103 0.000 2 900 . 138 LYS HD3 H 0.919 0.000 2 901 . 138 LYS HE2 H 2.514 0.000 2 902 . 138 LYS HE3 H 2.625 0.000 2 903 . 139 VAL N N 125.843 0.038 1 904 . 139 VAL H H 9.157 0.002 1 905 . 139 VAL HA H 4.224 0.005 1 906 . 139 VAL HB H 2.127 0.001 1 907 . 139 VAL HG1 H 0.906 0.000 2 908 . 139 VAL HG2 H 0.910 0.000 2 909 . 140 SER N N 112.907 0.028 1 910 . 140 SER H H 7.492 0.001 1 911 . 140 SER HA H 4.610 0.003 1 912 . 140 SER HB2 H 3.687 0.000 2 913 . 140 SER HB3 H 3.819 0.007 2 914 . 141 SER N N 114.957 0.024 1 915 . 141 SER H H 8.071 0.002 1 916 . 141 SER HA H 5.275 0.002 1 917 . 141 SER HB2 H 3.453 0.000 1 918 . 141 SER HB3 H 3.600 0.000 1 919 . 142 ARG N N 125.760 0.024 1 920 . 142 ARG H H 8.474 0.004 1 921 . 142 ARG HA H 4.719 0.003 1 922 . 142 ARG HB2 H 1.935 0.000 2 923 . 142 ARG HB3 H 1.882 0.000 2 924 . 142 ARG HG2 H 1.516 0.000 2 925 . 142 ARG HG3 H 1.634 0.000 2 926 . 143 THR N N 124.210 0.033 1 927 . 143 THR H H 9.044 0.001 1 928 . 143 THR HA H 4.714 0.002 1 929 . 143 THR HB H 3.796 0.002 1 930 . 143 THR HG2 H 0.886 0.000 1 931 . 144 VAL N N 130.315 0.051 1 932 . 144 VAL H H 9.076 0.001 1 933 . 144 VAL HA H 3.978 0.002 1 934 . 144 VAL HB H 0.635 0.000 1 935 . 144 VAL HG1 H 0.912 0.007 2 936 . 144 VAL HG2 H 0.829 0.001 2 937 . 145 GLU N N 126.657 0.040 1 938 . 145 GLU H H 8.505 0.001 1 939 . 145 GLU HA H 4.447 0.004 1 940 . 145 GLU HB2 H 1.837 0.005 2 941 . 145 GLU HG2 H 2.202 0.001 2 942 . 145 GLU HG3 H 2.086 0.001 2 943 . 146 ASP N N 126.326 0.007 1 944 . 146 ASP H H 8.185 0.001 1 945 . 146 ASP HA H 4.864 0.004 1 946 . 146 ASP HB2 H 1.999 0.002 1 947 . 146 ASP HB3 H 3.097 0.002 1 948 . 147 THR N N 117.966 0.004 1 949 . 147 THR H H 7.894 0.001 1 950 . 147 THR HA H 3.897 0.002 1 951 . 147 THR HB H 4.132 0.001 1 952 . 147 THR HG2 H 1.278 0.000 1 953 . 148 ASN N N 122.324 0.025 1 954 . 148 ASN H H 9.816 0.001 1 955 . 148 ASN HA H 5.129 0.002 1 956 . 148 ASN HB2 H 2.838 0.003 1 957 . 148 ASN HB3 H 3.353 0.009 1 958 . 148 ASN HD21 H 7.180 0.002 2 959 . 148 ASN HD22 H 7.839 0.002 2 960 . 148 ASN ND2 N 110.621 0.050 1 961 . 149 PRO HA H 4.421 0.003 1 962 . 149 PRO HB2 H 1.976 0.000 2 963 . 149 PRO HB3 H 2.420 0.000 2 964 . 149 PRO HG2 H 2.066 0.000 2 965 . 149 PRO HD2 H 4.135 0.000 2 966 . 149 PRO HD3 H 3.951 0.000 2 967 . 150 ALA N N 119.252 0.036 1 968 . 150 ALA H H 7.702 0.002 1 969 . 150 ALA HA H 3.961 0.000 1 970 . 150 ALA HB H 1.378 0.007 1 971 . 151 LEU N N 112.348 0.020 1 972 . 151 LEU H H 8.168 0.003 1 973 . 151 LEU HA H 4.340 0.000 1 974 . 151 LEU HB2 H 1.976 0.000 1 975 . 151 LEU HB3 H 1.725 0.003 1 976 . 151 LEU HG H 1.590 0.003 1 977 . 151 LEU HD1 H 1.150 0.001 1 978 . 151 LEU HD2 H 0.806 0.000 1 979 . 152 THR N N 125.051 0.051 1 980 . 152 THR H H 7.427 0.001 1 981 . 152 THR HA H 4.270 0.000 1 982 . 152 THR HB H 4.198 0.000 1 983 . 152 THR HG2 H 1.111 0.000 1 984 . 152 THR HG1 H 5.719 0.000 1 985 . 153 HIS N N 120.153 0.024 1 986 . 153 HIS H H 8.534 0.002 1 987 . 153 HIS HA H 5.747 0.002 1 988 . 153 HIS HB2 H 2.118 0.001 1 989 . 153 HIS HB3 H 2.654 0.001 1 990 . 153 HIS HE1 H 9.511 0.000 1 991 . 153 HIS HD2 H 5.961 0.001 1 992 . 154 THR N N 116.552 0.040 1 993 . 154 THR H H 8.562 0.002 1 994 . 154 THR HA H 5.003 0.005 1 995 . 154 THR HB H 3.723 0.000 1 996 . 154 THR HG2 H 1.041 0.006 1 997 . 155 TYR N N 125.272 0.013 1 998 . 155 TYR H H 9.047 0.001 1 999 . 155 TYR HA H 4.986 0.005 1 1000 . 155 TYR HB2 H 2.577 0.001 1 1001 . 155 TYR HB3 H 2.847 0.001 1 1002 . 155 TYR HD1 H 6.515 0.001 3 1003 . 155 TYR HE1 H 6.515 0.001 3 1004 . 156 GLU N N 124.223 0.032 1 1005 . 156 GLU H H 9.622 0.002 1 1006 . 156 GLU HA H 5.324 0.002 1 1007 . 156 GLU HB2 H 2.396 0.002 1 1008 . 156 GLU HB3 H 2.024 0.001 1 1009 . 156 GLU HG2 H 2.119 0.001 2 1010 . 156 GLU HG3 H 2.300 0.000 2 1011 . 157 VAL N N 122.793 0.042 1 1012 . 157 VAL H H 7.991 0.001 1 1013 . 157 VAL HA H 5.286 0.003 1 1014 . 157 VAL HB H 2.009 0.000 1 1015 . 157 VAL HG1 H 0.941 0.001 2 1016 . 157 VAL HG2 H 0.939 0.000 2 1017 . 158 TRP N N 127.656 0.033 1 1018 . 158 TRP H H 9.925 0.002 1 1019 . 158 TRP HA H 5.902 0.001 1 1020 . 158 TRP HB2 H 3.130 0.003 1 1021 . 158 TRP HB3 H 3.440 0.003 1 1022 . 158 TRP HE1 H 11.220 0.000 1 1023 . 158 TRP HD1 H 7.084 0.001 1 1024 . 158 TRP HE3 H 7.495 0.001 1 1025 . 158 TRP HZ3 H 7.452 0.000 1 1026 . 158 TRP HH2 H 7.175 0.000 1 1027 . 158 TRP HZ2 H 7.249 0.000 1 1028 . 159 GLN N N 120.406 0.009 1 1029 . 159 GLN H H 9.511 0.003 1 1030 . 159 GLN HA H 5.615 0.001 1 1031 . 159 GLN HB2 H 2.035 0.000 1 1032 . 159 GLN HB3 H 2.211 0.000 1 1033 . 159 GLN HG2 H 2.461 0.000 2 1034 . 159 GLN HG3 H 2.564 0.002 2 1035 . 159 GLN HE21 H 6.795 0.001 2 1036 . 159 GLN HE22 H 7.466 0.001 2 1037 . 159 GLN NE2 N 110.980 0.044 1 1038 . 160 LYS N N 127.372 0.046 1 1039 . 160 LYS H H 8.808 0.001 1 1040 . 160 LYS HA H 3.766 0.002 1 1041 . 160 LYS HB3 H 1.800 0.000 1 1042 . 160 LYS HB2 H 1.563 0.004 1 1043 . 160 LYS HG2 H 1.368 0.002 2 1044 . 160 LYS HG3 H 0.835 0.000 2 1045 . 160 LYS HD2 H 1.451 0.000 2 1046 . 161 LYS N N 126.857 0.152 1 1047 . 161 LYS H H 8.528 0.005 1 1048 . 161 LYS HA H 4.131 0.001 1 1049 . 161 LYS HB3 H 1.797 0.000 2 1050 . 161 LYS HB2 H 1.613 0.000 2 1051 . 161 LYS HG2 H 1.428 0.000 2 1052 . 161 LYS HG3 H 1.223 0.000 2 1053 . 161 LYS HD2 H 0.819 0.000 2 1054 . 161 LYS HD3 H 1.200 0.000 2 1055 . 162 ALA N N 130.955 0.019 1 1056 . 162 ALA H H 7.870 0.001 1 1057 . 162 ALA HA H 4.130 0.000 1 1058 . 162 ALA HB H 1.310 0.000 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name trimethoprim _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 TOP H2 H 14.250 0.000 1 2 . 1 TOP 1HN4 H 10.490 0.000 2 3 . 1 TOP 2HN4 H 5.750 0.000 2 4 . 1 TOP 1HN7 H 9.160 0.000 2 5 . 1 TOP 2HN7 H 7.100 0.000 2 6 . 1 TOP H1 H 6.253 0.002 1 7 . 1 TOP 1H9 H 3.055 0.002 2 8 . 1 TOP 2H9 H 3.463 0.002 2 9 . 1 TOP H11 H 6.545 0.001 1 10 . 1 TOP 1H14 H 3.680 0.000 1 11 . 1 TOP 2H14 H 3.680 0.000 1 12 . 1 TOP 3H14 H 3.680 0.000 1 13 . 1 TOP 1H20 H 3.533 0.009 1 14 . 1 TOP 2H20 H 3.533 0.009 1 15 . 1 TOP 3H20 H 3.533 0.009 1 16 . 1 TOP H21 H 4.972 0.007 1 stop_ save_ save_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name NADPH _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 NAP AH2 H 7.342 0.003 1 2 . 1 NAP AH61 H 6.506 0.000 2 3 . 1 NAP AH8 H 7.984 0.001 1 4 . 1 NAP AH1* H 6.748 0.001 1 5 . 1 NAP AH2* H 4.621 0.000 1 6 . 1 NAP AH3* H 4.514 0.003 1 7 . 1 NAP AH4* H 4.227 0.000 1 8 . 1 NAP AH51 H 4.066 0.002 2 9 . 1 NAP AH52 H 4.213 0.000 2 10 . 1 NAP NH2 H 7.300 0.001 1 11 . 1 NAP NH41 H 3.339 0.004 2 12 . 1 NAP NH42 H 3.463 0.010 2 13 . 1 NAP NH5 H 5.610 0.001 1 14 . 1 NAP NH6 H 6.778 0.001 1 15 . 1 NAP NH71 H 7.545 0.000 2 16 . 1 NAP NH72 H 8.418 0.000 2 17 . 1 NAP NH1* H 4.526 0.000 1 18 . 1 NAP NH2* H 3.533 0.004 1 19 . 1 NAP NHO3 H 6.410 0.000 1 20 . 1 NAP NH4* H 3.612 0.000 1 21 . 1 NAP NH51 H 3.682 0.000 2 22 . 1 NAP NH52 H 4.069 0.000 2 stop_ save_