data_1163 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The 1H-NMR assignments of the aromatic resonances in complexes of Lactobacillus casei dihydrofolate reductase and the origins of their chemical shifts ; _BMRB_accession_number 1163 _BMRB_flat_file_name bmr1163.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Birdsall B. . . 2 Arnold J. R.P. . 3 Jimenez-Barbero J. . . 4 Frenkiel Thomas A. . 5 Bauer Christopher J. . 6 Tendler Saul J.B. . 7 Carr Mark D. . 8 Thomas Janette A. . 9 Roberts G. C.K. . 10 Feeney J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Birdsall, B., Arnold, J.R.P., Jimenez-Barbero, J., Frenkiel, Thomas A., Bauer, Christopher J., Tendler, Saul J. B., Carr, Mark D., Thomas, Janette A., Roberts, G.C.K., Feeney, J., "The 1H-NMR assignments of the aromatic resonances in complexes of Lactobacillus casei dihydrofolate reductase and the origins of their chemical shifts," Eur. J. Biochem. 191, 659-668 (1990). ; _Citation_title ; The 1H-NMR assignments of the aromatic resonances in complexes of Lactobacillus casei dihydrofolate reductase and the origins of their chemical shifts ; _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 Birdsall B. . . 2 Arnold J. R.P. . 3 Jimenez-Barbero J. . . 4 Frenkiel Thomas A. . 5 Bauer Christopher J. . 6 Tendler Saul J.B. . 7 Carr Mark D. . 8 Thomas Janette A. . 9 Roberts G. C.K. . 10 Feeney J. . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 191 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 659 _Page_last 668 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_dihydrofolate_reductase _Saveframe_category molecular_system _Mol_system_name 'dihydrofolate reductase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dihydrofolate reductase' $dihydrofolate_reductase stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_dihydrofolate_reductase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'dihydrofolate reductase' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 158 _Mol_residue_sequence ; XXFLWXXXXXXXXXXXXHLX WHLXXXLHYFXXXTXXXXXX XXXXXYXXFXXXXLXXXXXX VLXHXXXYXXXXXXXXHXXX XXFXYXXXHXXXXXXIXXXX XIFXXFXXXVXXLXVTXLXX XFXXXXXMXXLXWXXFXKXX XXXXXXXXXXXXHXYXXW ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 PHE 4 LEU 5 TRP 6 X 7 X 8 X 9 X 10 X 11 X 12 X 13 X 14 X 15 X 16 X 17 X 18 HIS 19 LEU 20 X 21 TRP 22 HIS 23 LEU 24 X 25 X 26 X 27 LEU 28 HIS 29 TYR 30 PHE 31 X 32 X 33 X 34 THR 35 X 36 X 37 X 38 X 39 X 40 X 41 X 42 X 43 X 44 X 45 X 46 TYR 47 X 48 X 49 PHE 50 X 51 X 52 X 53 X 54 LEU 55 X 56 X 57 X 58 X 59 X 60 X 61 VAL 62 LEU 63 X 64 HIS 65 X 66 X 67 X 68 TYR 69 X 70 X 71 X 72 X 73 X 74 X 75 X 76 X 77 HIS 78 X 79 X 80 X 81 X 82 X 83 PHE 84 X 85 TYR 86 X 87 X 88 X 89 HIS 90 X 91 X 92 X 93 X 94 X 95 X 96 ILE 97 X 98 X 99 X 100 X 101 X 102 ILE 103 PHE 104 X 105 X 106 PHE 107 X 108 X 109 X 110 VAL 111 X 112 X 113 LEU 114 X 115 VAL 116 THR 117 X 118 LEU 119 X 120 X 121 X 122 PHE 123 X 124 X 125 X 126 X 127 X 128 MET 129 X 130 X 131 LEU 132 X 133 TRP 134 X 135 X 136 PHE 137 X 138 LYS 139 X 140 X 141 X 142 X 143 X 144 X 145 X 146 X 147 X 148 X 149 X 150 X 151 X 152 X 153 HIS 154 X 155 TYR 156 X 157 X 158 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2008-08-19 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $dihydrofolate_reductase . 1582 Bacteria . Lactobacillus casei MTX/R stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $dihydrofolate_reductase 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . na temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label p-dioxane H . . ppm 0 . . . . . $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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _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 . 3 PHE HD1 H 3.03 . 1 2 . 3 PHE HD2 H 3.03 . 1 3 . 3 PHE HE1 H 3.3 . 1 4 . 3 PHE HE2 H 3.3 . 1 5 . 3 PHE HZ H 3.78 . 1 6 . 5 TRP HE3 H 3.43 . 1 7 . 5 TRP HZ2 H 3.62 . 1 8 . 5 TRP HZ3 H 2.96 . 1 9 . 5 TRP HH2 H 2.86 . 1 10 . 21 TRP HE3 H 2.38 . 1 11 . 21 TRP HZ2 H 3.27 . 1 12 . 21 TRP HZ3 H 2.86 . 1 13 . 21 TRP HH2 H 3.74 . 1 14 . 29 TYR HD1 H 3.01 . 1 15 . 29 TYR HD2 H 3.01 . 1 16 . 29 TYR HE1 H 2.91 . 1 17 . 29 TYR HE2 H 2.91 . 1 18 . 30 PHE HD1 H 3.13 . 1 19 . 30 PHE HD2 H 3.13 . 1 20 . 30 PHE HE1 H 3.48 . 1 21 . 30 PHE HE2 H 3.48 . 1 22 . 30 PHE HZ H 3.66 . 1 23 . 46 TYR HD1 H 3.16 . 1 24 . 46 TYR HD2 H 3.16 . 1 25 . 49 PHE HD1 H 2.75 . 1 26 . 49 PHE HD2 H 2.75 . 1 27 . 49 PHE HE1 H 3.25 . 1 28 . 49 PHE HE2 H 3.25 . 1 29 . 49 PHE HZ H 3.36 . 1 30 . 68 TYR HD1 H 3.09 . 1 31 . 68 TYR HD2 H 3.09 . 1 32 . 68 TYR HE1 H 2.92 . 1 33 . 68 TYR HE2 H 2.92 . 1 34 . 83 PHE HD1 H 3.64 . 1 35 . 83 PHE HD2 H 3.64 . 1 36 . 83 PHE HE1 H 3.64 . 1 37 . 83 PHE HE2 H 3.64 . 1 38 . 85 TYR HD1 H 3.24 . 1 39 . 85 TYR HD2 H 3.24 . 1 40 . 85 TYR HE1 H 2.8 . 1 41 . 85 TYR HE2 H 2.8 . 1 42 . 103 PHE HD1 H 2.11 . 1 43 . 103 PHE HD2 H 2.11 . 1 44 . 103 PHE HE1 H 3.15 . 1 45 . 103 PHE HE2 H 3.15 . 1 46 . 103 PHE HZ H 3.87 . 1 47 . 106 PHE HD1 H 3.88 . 1 48 . 106 PHE HD2 H 3.88 . 1 49 . 106 PHE HE1 H 2.95 . 1 50 . 106 PHE HE2 H 2.95 . 1 51 . 106 PHE HZ H 3.04 . 1 52 . 122 PHE HD1 H 3.83 . 1 53 . 122 PHE HD2 H 3.83 . 1 54 . 122 PHE HE1 H 3.48 . 1 55 . 122 PHE HE2 H 3.48 . 1 56 . 122 PHE HZ H 3.29 . 1 57 . 133 TRP HE3 H 1.98 . 1 58 . 133 TRP HZ2 H 3.86 . 1 59 . 133 TRP HZ3 H .82 . 1 60 . 133 TRP HH2 H 2.89 . 1 61 . 136 PHE HD1 H 3.22 . 1 62 . 136 PHE HD2 H 3.22 . 1 63 . 136 PHE HE1 H 3.13 . 1 64 . 136 PHE HE2 H 3.13 . 1 65 . 155 TYR HD1 H 2.78 . 1 66 . 155 TYR HD2 H 2.78 . 1 67 . 155 TYR HE1 H 2.83 . 1 68 . 155 TYR HE2 H 2.83 . 1 69 . 158 TRP HZ2 H 3.52 . 1 70 . 158 TRP HZ3 H 3.76 . 1 71 . 158 TRP HH2 H 3.44 . 1 stop_ save_