data_388 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H NMR Studies of Bovine and Porcine Phospholipase A2: Assignment of Aromatic Resonances and Evidence for a Conformational Equilibrium in Solution ; _BMRB_accession_number 388 _BMRB_flat_file_name bmr388.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 Fisher J. . . 2 Primrose William U. . 3 Roberts G. C.K. . 4 Dekker N. . . 5 Boelens Rolf . . 6 Kaptein Robert . . 7 Slotboom A. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-11 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 ; Fisher, J., Primrose, William U., Roberts, G.C.K., Dekker, N., Boelens, Rolf, Kaptein, Robert, Slotboom, A.J., "1H NMR Studies of Bovine and Porcine Phospholipase A2: Assignment of Aromatic Resonances and Evidence for a Conformational Equilibrium in Solution," Biochemistry 28, 5939-5946 (1989). ; _Citation_title ; 1H NMR Studies of Bovine and Porcine Phospholipase A2: Assignment of Aromatic Resonances and Evidence for a Conformational Equilibrium in Solution ; _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 Fisher J. . . 2 Primrose William U. . 3 Roberts G. C.K. . 4 Dekker N. . . 5 Boelens Rolf . . 6 Kaptein Robert . . 7 Slotboom A. J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 28 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5939 _Page_last 5946 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_phospholipase_A2 _Saveframe_category molecular_system _Mol_system_name 'phospholipase A2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'phospholipase A2' $phospholipase_A2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_phospholipase_A2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'phospholipase A2' _Name_variant 'iso-phospholipase A' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; XXWXFXXXIXXXIXXXHXXX XFXXYXXYXXXXXXXXXVXX LXXXXXXHXXXYXXAXXLXX XXFXXXXXYXXXYSYXXXXX XXXCXXXXXXXXXFIXXXXX XAXXXFXXXXYXXXHXXLXX XXY ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 TRP 4 X 5 PHE 6 X 7 X 8 X 9 ILE 10 X 11 X 12 X 13 ILE 14 X 15 X 16 X 17 HIS 18 X 19 X 20 X 21 X 22 PHE 23 X 24 X 25 TYR 26 X 27 X 28 TYR 29 X 30 X 31 X 32 X 33 X 34 X 35 X 36 X 37 X 38 VAL 39 X 40 X 41 LEU 42 X 43 X 44 X 45 X 46 X 47 X 48 HIS 49 X 50 X 51 X 52 TYR 53 X 54 X 55 ALA 56 X 57 X 58 LEU 59 X 60 X 61 X 62 X 63 PHE 64 X 65 X 66 X 67 X 68 X 69 TYR 70 X 71 X 72 X 73 TYR 74 SER 75 TYR 76 X 77 X 78 X 79 X 80 X 81 X 82 X 83 X 84 CYS 85 X 86 X 87 X 88 X 89 X 90 X 91 X 92 X 93 X 94 PHE 95 ILE 96 X 97 X 98 X 99 X 100 X 101 X 102 ALA 103 X 104 X 105 X 106 PHE 107 X 108 X 109 X 110 X 111 TYR 112 X 113 X 114 X 115 HIS 116 X 117 X 118 LEU 119 X 120 X 121 X 122 X 123 TYR stop_ _Sequence_homology_query_date 2008-08-19 _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 _Tissue $phospholipase_A2 pig 9823 Eukaryota Metazoa Sus scrofa generic pancreas 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 $phospholipase_A2 '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 . na temperature 320 . 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 'phospholipase A2' _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 TRP HD1 H 7.52 . 1 2 . 3 TRP HE3 H 7.59 . 1 3 . 3 TRP HZ2 H 7.53 . 1 4 . 3 TRP HZ3 H 7.38 . 1 5 . 3 TRP HH2 H 7.34 . 1 6 . 5 PHE HD1 H 7.14 . 1 7 . 5 PHE HD2 H 7.14 . 1 8 . 5 PHE HE1 H 6.93 . 1 9 . 5 PHE HE2 H 6.93 . 1 10 . 5 PHE HZ H 6.24 . 1 11 . 9 ILE HG12 H .24 . 1 12 . 9 ILE HG13 H .24 . 1 13 . 9 ILE HG2 H 1.21 . 1 14 . 9 ILE HD1 H .07 . 1 15 . 22 PHE HD1 H 6.88 . 1 16 . 22 PHE HD2 H 6.88 . 1 17 . 22 PHE HE1 H 7.06 . 1 18 . 22 PHE HE2 H 7.06 . 1 19 . 22 PHE HZ H 7.06 . 1 20 . 25 TYR HD1 H 6.63 . 1 21 . 25 TYR HD2 H 6.63 . 1 22 . 25 TYR HE1 H 6.63 . 1 23 . 25 TYR HE2 H 6.63 . 1 24 . 28 TYR HD1 H 6.48 . 1 25 . 28 TYR HD2 H 6.48 . 1 26 . 28 TYR HE1 H 7.13 . 1 27 . 28 TYR HE2 H 7.13 . 1 28 . 38 VAL HB H 1.78 . 1 29 . 38 VAL HG1 H .9 . 2 30 . 38 VAL HG2 H .62 . 2 31 . 41 LEU HG H 1.19 . 1 32 . 41 LEU HD1 H .18 . 2 33 . 41 LEU HD2 H .48 . 2 34 . 52 TYR HD1 H 6.73 . 1 35 . 52 TYR HD2 H 6.73 . 1 36 . 52 TYR HE1 H 6.35 . 1 37 . 52 TYR HE2 H 6.35 . 1 38 . 55 ALA HA H 3.49 . 1 39 . 55 ALA HB H 1.55 . 1 40 . 58 LEU HG H 1.55 . 1 41 . 58 LEU HD1 H .45 . 2 42 . 58 LEU HD2 H .64 . 2 43 . 63 PHE HD1 H 7.3 . 1 44 . 63 PHE HD2 H 7.3 . 1 45 . 63 PHE HE1 H 7.3 . 1 46 . 63 PHE HE2 H 7.3 . 1 47 . 69 TYR HD1 H 7.18 . 1 48 . 69 TYR HD2 H 7.18 . 1 49 . 69 TYR HE1 H 6.94 . 1 50 . 69 TYR HE2 H 6.94 . 1 51 . 73 TYR HB2 H 2.72 . 1 52 . 73 TYR HB3 H 2.72 . 1 53 . 73 TYR HD1 H 6.74 . 1 54 . 73 TYR HD2 H 6.74 . 1 55 . 73 TYR HE1 H 6.49 . 1 56 . 73 TYR HE2 H 6.49 . 1 57 . 74 SER HA H 5.22 . 1 58 . 74 SER HB2 H 3.78 . 1 59 . 74 SER HB3 H 3.78 . 1 60 . 75 TYR HD1 H 6.99 . 1 61 . 75 TYR HD2 H 6.99 . 1 62 . 75 TYR HE1 H 6.67 . 1 63 . 75 TYR HE2 H 6.67 . 1 64 . 94 PHE HD1 H 7.12 . 1 65 . 94 PHE HD2 H 7.12 . 1 66 . 94 PHE HE1 H 7.55 . 1 67 . 94 PHE HE2 H 7.55 . 1 68 . 94 PHE HZ H 7.42 . 1 69 . 106 PHE HD1 H 6.56 . 1 70 . 106 PHE HD2 H 6.56 . 1 71 . 106 PHE HE1 H 6.88 . 1 72 . 106 PHE HE2 H 6.88 . 1 73 . 106 PHE HZ H 7.24 . 1 74 . 111 TYR HB2 H 3.07 . 1 75 . 111 TYR HB3 H 3.07 . 1 76 . 111 TYR HD1 H 6.8 . 1 77 . 111 TYR HD2 H 6.8 . 1 78 . 111 TYR HE1 H 6.35 . 1 79 . 111 TYR HE2 H 6.35 . 1 80 . 123 TYR HB2 H 2.51 . 1 81 . 123 TYR HB3 H 2.51 . 1 82 . 123 TYR HD1 H 7.29 . 1 83 . 123 TYR HD2 H 7.29 . 1 84 . 123 TYR HE1 H 6.94 . 1 85 . 123 TYR HE2 H 6.94 . 1 stop_ save_