data_171 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The assignment of the 1H nuclear magnetic resonance spectrum of azurin (An investigation of the 1H NMR spectrum of the blue copper protein, azurin, from Pseudomonas aeruginosa, with reference to the previously determined crystal structure) ; _BMRB_accession_number 171 _BMRB_flat_file_name bmr171.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 Canters Gerard W. . 2 Hill H. Allen.O. . 3 Kitchen Nicholas A. . 4 Adman Elinor T. . 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 2010-06-10 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 ; Canters, Gerard W., Hill, H. Allen O., Kitchen, Nicholas A., Adman, Elinor T., "The assignment of the 1H nuclear magnetic resonance spectrum of azurin (An investigation of the 1H NMR spectrum of the blue copper protein, azurin, from Pseudomonas aeruginosa, with reference to the previously determined crystal structure)," Eur. J. Biochem. 138, 141-152 (1984). ; _Citation_title ; The assignment of the 1H nuclear magnetic resonance spectrum of azurin (An investigation of the 1H NMR spectrum of the blue copper protein, azurin, from Pseudomonas aeruginosa, with reference to the previously determined crystal structure) ; _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 Canters Gerard W. . 2 Hill H. Allen.O. . 3 Kitchen Nicholas A. . 4 Adman Elinor T. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 138 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 141 _Page_last 152 _Year 1984 _Details . save_ ################################## # Molecular system description # ################################## save_system_azurin _Saveframe_category molecular_system _Mol_system_name azurin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label azurin $azurin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_azurin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common azurin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; XXXXVXIXXXXXMXFXXXXX XVXXXXXXFXVXXXHXXXXX XXXMXHXWXXXXXXXMXXXX XXXMXXXXXXXYXXXXXXXX XXHXXXXXXXXXXXXXFXXX XLXXXXXYMFFCXFXXHXXX MXXXL ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 X 4 X 5 VAL 6 X 7 ILE 8 X 9 X 10 X 11 X 12 X 13 MET 14 X 15 PHE 16 X 17 X 18 X 19 X 20 X 21 X 22 VAL 23 X 24 X 25 X 26 X 27 X 28 X 29 PHE 30 X 31 VAL 32 X 33 X 34 X 35 HIS 36 X 37 X 38 X 39 X 40 X 41 X 42 X 43 X 44 MET 45 X 46 HIS 47 X 48 TRP 49 X 50 X 51 X 52 X 53 X 54 X 55 X 56 MET 57 X 58 X 59 X 60 X 61 X 62 X 63 X 64 MET 65 X 66 X 67 X 68 X 69 X 70 X 71 X 72 TYR 73 X 74 X 75 X 76 X 77 X 78 X 79 X 80 X 81 X 82 X 83 HIS 84 X 85 X 86 X 87 X 88 X 89 X 90 X 91 X 92 X 93 X 94 X 95 X 96 X 97 PHE 98 X 99 X 100 X 101 X 102 LEU 103 X 104 X 105 X 106 X 107 X 108 TYR 109 MET 110 PHE 111 PHE 112 CYS 113 X 114 PHE 115 X 116 X 117 HIS 118 X 119 X 120 X 121 MET 122 X 123 X 124 X 125 LEU stop_ _Sequence_homology_query_date 2008-08-19 _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 _Strain $azurin 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa 'NCTC 6750' 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 $azurin '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 318 . 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 DSS 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 azurin _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 . 5 VAL HB H 1.44 . 1 2 . 5 VAL HG1 H .759 . 1 3 . 5 VAL HG2 H .759 . 1 4 . 7 ILE HG12 H 1.45 . 2 5 . 7 ILE HG13 H 1.11 . 2 6 . 7 ILE HG2 H .5 . 1 7 . 7 ILE HD1 H .11 . 1 8 . 15 PHE HD1 H 7.27 . 1 9 . 15 PHE HD2 H 7.27 . 1 10 . 15 PHE HE1 H 7.14 . 1 11 . 15 PHE HE2 H 7.14 . 1 12 . 15 PHE HZ H 8.09 . 1 13 . 22 VAL HA H 3.62 . 1 14 . 22 VAL HB H 1.57 . 1 15 . 22 VAL HG1 H .38 . 2 16 . 22 VAL HG2 H .32 . 2 17 . 29 PHE HD1 H 6.76 . 1 18 . 29 PHE HD2 H 6.76 . 1 19 . 29 PHE HE1 H 7.09 . 1 20 . 29 PHE HE2 H 7.09 . 1 21 . 29 PHE HZ H 6.88 . 1 22 . 31 VAL HA H 3.86 . 1 23 . 31 VAL HB H .94 . 1 24 . 31 VAL HG1 H .69 . 2 25 . 31 VAL HG2 H .19 . 2 26 . 35 HIS HD2 H 7.32 . 1 27 . 46 HIS HE1 H 6.8 . 1 28 . 48 TRP HD1 H 6.05 . 1 29 . 48 TRP HE3 H 7.4 . 1 30 . 48 TRP HZ2 H 6.51 . 1 31 . 48 TRP HZ3 H 6.4 . 1 32 . 48 TRP HH2 H 6.7 . 1 33 . 56 MET HE H 1.67 . 1 34 . 64 MET HE H 2.09 . 1 35 . 72 TYR HD1 H 6.53 . 1 36 . 72 TYR HD2 H 6.53 . 1 37 . 72 TYR HE1 H 6.97 . 1 38 . 72 TYR HE2 H 6.97 . 1 39 . 83 HIS HD2 H 7.19 . 1 40 . 83 HIS HE1 H 8.62 . 1 41 . 97 PHE HD1 H 6.75 . 1 42 . 97 PHE HD2 H 6.75 . 1 43 . 97 PHE HE1 H 7.33 . 1 44 . 97 PHE HE2 H 7.33 . 1 45 . 97 PHE HZ H 6.99 . 1 46 . 102 LEU HG H 1.45 . 1 47 . 102 LEU HD1 H -.05 . 1 48 . 102 LEU HD2 H -.05 . 1 49 . 108 TYR HD1 H 6.89 . 1 50 . 108 TYR HD2 H 6.89 . 1 51 . 108 TYR HE1 H 6.92 . 1 52 . 108 TYR HE2 H 6.92 . 1 53 . 109 MET HE H 1.96 . 1 54 . 110 PHE HD1 H 6.56 . 1 55 . 110 PHE HD2 H 6.56 . 1 56 . 110 PHE HE1 H 7 . 3 57 . 110 PHE HE2 H 7.04 . 3 58 . 111 PHE HD1 H 6.56 . 1 59 . 111 PHE HD2 H 6.56 . 1 60 . 111 PHE HE1 H 7 . 3 61 . 111 PHE HE2 H 7.04 . 3 62 . 112 CYS HB2 H 3.4 . 1 63 . 112 CYS HB3 H 3.4 . 1 64 . 114 PHE HD1 H 6.55 . 1 65 . 114 PHE HD2 H 6.55 . 1 66 . 114 PHE HE1 H 7.37 . 1 67 . 114 PHE HE2 H 7.37 . 1 68 . 114 PHE HZ H 7.06 . 1 69 . 125 LEU HG H 1.44 . 1 70 . 125 LEU HD1 H .74 . 1 71 . 125 LEU HD2 H .74 . 1 stop_ save_