data_2071 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Characterization of Phosphate Binding in the Active Site of Barnase by Site-Directed Mutagenesis and NMR ; _BMRB_accession_number 2071 _BMRB_flat_file_name bmr2071.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 Meiering Elizabeth M. . 2 Bycroft Mark . . 3 Fersht Alan R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 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 ; Meiering, Elizabeth M., Bycroft, Mark, Fersht, Alan R., "Characterization of Phosphate Binding in the Active Site of Barnase by Site-Directed Mutagenesis and NMR," Biochemistry 30 (47), 11348-11356 (1991). ; _Citation_title ; Characterization of Phosphate Binding in the Active Site of Barnase by Site-Directed Mutagenesis and NMR ; _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 Meiering Elizabeth M. . 2 Bycroft Mark . . 3 Fersht Alan R. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue 47 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11348 _Page_last 11356 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_barnase _Saveframe_category molecular_system _Mol_system_name barnase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label barnase $barnase stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_barnase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common barnase _Name_variant R87A _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; XXXXXXFXXVAXXLXXXXXX XXNXXXKXXXQXXXXXXXXG XXXXXXXXKXIGGDXFXNXX XXXXXXXXRTWREADINXXX GXXNSDRXLXXSXXXIXKTT XHYQTFXXK ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 X 4 X 5 X 6 X 7 PHE 8 X 9 X 10 VAL 11 ALA 12 X 13 X 14 LEU 15 X 16 X 17 X 18 X 19 X 20 X 21 X 22 X 23 ASN 24 X 25 X 26 X 27 LYS 28 X 29 X 30 X 31 GLN 32 X 33 X 34 X 35 X 36 X 37 X 38 X 39 X 40 GLY 41 X 42 X 43 X 44 X 45 X 46 X 47 X 48 X 49 LYS 50 X 51 ILE 52 GLY 53 GLY 54 ASP 55 X 56 PHE 57 X 58 ASN 59 X 60 X 61 X 62 X 63 X 64 X 65 X 66 X 67 X 68 X 69 ARG 70 THR 71 TRP 72 ARG 73 GLU 74 ALA 75 ASP 76 ILE 77 ASN 78 X 79 X 80 X 81 GLY 82 X 83 X 84 ASN 85 SER 86 ASP 87 ARG 88 X 89 LEU 90 X 91 X 92 SER 93 X 94 X 95 X 96 ILE 97 X 98 LYS 99 THR 100 THR 101 X 102 HIS 103 TYR 104 GLN 105 THR 106 PHE 107 X 108 X 109 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2005-12-09 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $barnase . 1390 Bacteria . Bacillus amyloliquefaciens 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 $barnase '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 4.5 . na temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details 'The chemical shift reference is not available at this time.' 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 barnase _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 . 7 PHE H H 8.82 . 1 2 . 10 VAL H H 8.86 . 1 3 . 11 ALA H H 8.26 . 1 4 . 14 LEU H H 9.07 . 1 5 . 23 ASN H H 8.33 . 1 6 . 27 LYS H H 10.13 . 1 7 . 31 GLN H H 9.32 . 1 8 . 40 GLY HA2 H 2.42 . 1 9 . 40 GLY HA3 H 2.42 . 1 10 . 49 LYS H H 7.8 . 1 11 . 51 ILE HB H 1.46 . 1 12 . 52 GLY H H 9.07 . 1 13 . 52 GLY HA2 H 3.92 . 1 14 . 52 GLY HA3 H 3.92 . 1 15 . 53 GLY H H 9.47 . 1 16 . 54 ASP H H 8.72 . 1 17 . 56 PHE H H 9.03 . 1 18 . 58 ASN H H 6.42 . 1 19 . 70 THR H H 8.11 . 1 20 . 71 TRP H H 9.06 . 1 21 . 71 TRP HE1 H 8.76 . 1 22 . 72 ARG H H 8.67 . 1 23 . 72 ARG HA H 5.12 . 1 24 . 72 ARG HB2 H .34 . 1 25 . 72 ARG HB3 H .34 . 1 26 . 73 GLU H H 7.97 . 1 27 . 73 GLU HA H 5.95 . 1 28 . 73 GLU HB2 H 2.13 . 1 29 . 73 GLU HB3 H 2.13 . 1 30 . 74 ALA H H 9.31 . 1 31 . 74 ALA HA H 4.91 . 1 32 . 74 ALA HB H 1.11 . 1 33 . 75 ASP H H 9.37 . 1 34 . 75 ASP HB2 H 3.23 . 2 35 . 75 ASP HB3 H 2.67 . 2 36 . 76 ILE H H 8.03 . 1 37 . 77 ASN H H 8.68 . 1 38 . 81 GLY H H 8.84 . 1 39 . 84 ASN H H 9.11 . 1 40 . 84 ASN HB2 H 3.43 . 2 41 . 84 ASN HB3 H 3.1 . 2 42 . 85 SER H H 8.35 . 1 43 . 85 SER HA H 4.38 . 1 44 . 86 ASP H H 7.86 . 1 45 . 86 ASP HB2 H 3.08 . 2 46 . 86 ASP HB3 H 2.34 . 2 47 . 87 ARG H H 9.34 . 1 48 . 87 ARG HA H 5.11 . 1 49 . 87 ARG HB2 H 1.34 . 1 50 . 87 ARG HB3 H 1.34 . 1 51 . 89 LEU H H 9.32 . 1 52 . 89 LEU HD1 H .73 . 2 53 . 89 LEU HD2 H .31 . 2 54 . 92 SER H H 7.98 . 1 55 . 96 ILE HA H 5.44 . 1 56 . 98 LYS HA H 5.76 . 1 57 . 98 LYS HB2 H 1.72 . 1 58 . 98 LYS HB3 H 1.72 . 1 59 . 99 THR H H 8.97 . 1 60 . 100 THR H H 8.96 . 1 61 . 100 THR HA H 5.26 . 1 62 . 102 HIS H H 9.23 . 1 63 . 102 HIS HA H 3.59 . 1 64 . 102 HIS HB2 H 2.82 . 1 65 . 102 HIS HB3 H 2.82 . 1 66 . 102 HIS HD2 H 8.63 . 1 67 . 102 HIS HE1 H 7.25 . 1 68 . 103 TYR H H 7.5 . 1 69 . 103 TYR HD1 H 6.51 . 1 70 . 103 TYR HD2 H 6.51 . 1 71 . 104 GLN H H 7.28 . 1 72 . 104 GLN HB2 H 1.9 . 1 73 . 104 GLN HB3 H 1.9 . 1 74 . 105 THR H H 9.72 . 1 75 . 106 PHE H H 8.54 . 1 76 . 109 LYS H H 8.91 . 1 stop_ save_