data_1393 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Identification and Description of alpha-Helical Regions in Horse Muscle Acylphosphatase by 1H Nuclear Magnetic Resonance Spectroscopy ; _BMRB_accession_number 1393 _BMRB_flat_file_name bmr1393.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _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 Saudek Vladimir . . 2 Atkinson R. Andrew . 3 Williams Robert J.P. . 4 Ramponi G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 153 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 revision BMRB 'Complete natural source information' 2008-09-30 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 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 ; Saudek, Vladimir, Atkinson, R. Andrew, Williams, Robert J. P., Ramponi, G., "Identification and Description of alpha-Helical Regions in Horse Muscle Acylphosphatase by 1H Nuclear Magnetic Resonance Spectroscopy," J. Mol. Biol. 205, 229-239 (1989). ; _Citation_title ; Identification and Description of alpha-Helical Regions in Horse Muscle Acylphosphatase by 1H Nuclear Magnetic Resonance Spectroscopy ; _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 Saudek Vladimir . . 2 Atkinson R. Andrew . 3 Williams Robert J.P. . 4 Ramponi G. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 205 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 229 _Page_last 239 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_acylphosphatase _Saveframe_category molecular_system _Mol_system_name acylphosphatase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label acylphosphatase $acylphosphatase stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_acylphosphatase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common acylphosphatase _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; XTARPLKSVDYEVFGRVQGV XFRMYAEDEARKIGVVGWVK NTSKGTVTGQVQGPEEKVNS MKSWLSKVGSPSSRIDRTNF SNEKTISKLEYSNFSVRY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SAC 2 2 THR 3 3 ALA 4 4 ARG 5 5 PRO 6 6 LEU 7 7 LYS 8 8 SER 9 9 VAL 10 10 ASP 11 11 TYR 12 12 GLU 13 13 VAL 14 14 PHE 15 15 GLY 16 16 ARG 17 17 VAL 18 18 GLN 19 19 GLY 20 20 VAL 21 21 C_Gsh 22 22 PHE 23 23 ARG 24 24 MET 25 25 TYR 26 26 ALA 27 27 GLU 28 28 ASP 29 29 GLU 30 30 ALA 31 31 ARG 32 32 LYS 33 33 ILE 34 34 GLY 35 35 VAL 36 36 VAL 37 37 GLY 38 38 TRP 39 39 VAL 40 40 LYS 41 41 ASN 42 42 THR 43 43 SER 44 44 LYS 45 45 GLY 46 46 THR 47 47 VAL 48 48 THR 49 49 GLY 50 50 GLN 51 51 VAL 52 52 GLN 53 53 GLY 54 54 PRO 55 55 GLU 56 56 GLU 57 57 LYS 58 58 VAL 59 59 ASN 60 60 SER 61 61 MET 62 62 LYS 63 63 SER 64 64 TRP 65 65 LEU 66 66 SER 67 67 LYS 68 68 VAL 69 69 GLY 70 70 SER 71 71 PRO 72 72 SER 73 73 SER 74 74 ARG 75 75 ILE 76 76 ASP 77 77 ARG 78 78 THR 79 79 ASN 80 80 PHE 81 81 SER 82 82 ASN 83 83 GLU 84 84 LYS 85 85 THR 86 86 ILE 87 87 SER 88 88 LYS 89 89 LEU 90 90 GLU 91 91 TYR 92 92 SER 93 93 ASN 94 94 PHE 95 95 SER 96 96 VAL 97 97 ARG 98 98 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 1394 acylphosphatase 98.98 98 100.00 100.00 1.41e-61 BMRB 329 acylphosphatase 98.98 98 100.00 100.00 1.41e-61 PDB 1APS "Three-Dimensional Structure Of Acylphosphatase. Refinement And Structure Analysis" 98.98 98 98.97 98.97 9.53e-62 REF XP_003362997 "PREDICTED: acylphosphatase-2 [Equus caballus]" 98.98 127 98.97 98.97 2.75e-62 REF XP_004436701 "PREDICTED: acylphosphatase-2 [Ceratotherium simum simum]" 98.98 127 97.94 97.94 1.77e-61 REF XP_008529822 "PREDICTED: acylphosphatase-2-like [Equus przewalskii]" 61.22 90 98.33 98.33 5.07e-34 SP P00818 "RecName: Full=Acylphosphatase-2; AltName: Full=Acylphosphatase, muscle type isozyme; AltName: Full=Acylphosphate phosphohydrola" 98.98 99 98.97 98.97 7.81e-62 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SAC _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-ACETYL-SERINE _BMRB_code SAC _PDB_code SAC _Standard_residue_derivative . _Molecular_mass 147.129 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? H H H . 0 . ? H2A1 H2A1 H . 0 . ? H2A2 H2A2 H . 0 . ? H2A3 H2A3 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OAC OAC O . 0 . ? OG OG O . 0 . ? OXT OXT O . 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 SING C1A C2A ? ? DOUB C1A OAC ? ? SING C1A N ? ? SING C2A H2A1 ? ? SING C2A H2A2 ? ? SING C2A H2A3 ? ? SING N CA ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG HG ? ? stop_ save_ save_C_Gsh _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'glutathionyl L-cysteine' _Abbreviation_common C_Gsh _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $acylphosphatase 21 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $acylphosphatase Horse 9796 Eukaryota Metazoa Equus caballus muscle 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 $acylphosphatase '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 . _Model . _Field_strength . _Details . 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 3.2 . n/a temperature 310 . 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 acylphosphatase _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 . 22 PHE HA H 3.97 . 1 2 . 22 PHE HB2 H 3.52 . 2 3 . 22 PHE HB3 H 3.03 . 2 4 . 22 PHE HD1 H 7.13 . 1 5 . 22 PHE HD2 H 7.13 . 1 6 . 22 PHE HE1 H 7.2 . 1 7 . 22 PHE HE2 H 7.2 . 1 8 . 22 PHE HZ H 7.17 . 1 9 . 23 ARG H H 8.7 . 1 10 . 23 ARG HA H 4.1 . 1 11 . 23 ARG HB2 H 1.95 . 1 12 . 23 ARG HB3 H 1.95 . 1 13 . 23 ARG HG2 H 1.83 . 1 14 . 23 ARG HG3 H 1.83 . 1 15 . 23 ARG HD2 H 3.42 . 1 16 . 23 ARG HD3 H 3.42 . 1 17 . 24 MET H H 7.5 . 1 18 . 24 MET HA H 4.17 . 1 19 . 24 MET HB2 H 2.26 . 2 20 . 24 MET HB3 H 2.17 . 2 21 . 24 MET HG2 H 2.69 . 1 22 . 24 MET HG3 H 2.69 . 1 23 . 25 TYR H H 8.07 . 1 24 . 25 TYR HA H 4.1 . 1 25 . 25 TYR HB2 H 3.02 . 2 26 . 25 TYR HB3 H 3.08 . 2 27 . 25 TYR HD1 H 7.57 . 1 28 . 25 TYR HD2 H 7.57 . 1 29 . 25 TYR HE1 H 6.78 . 1 30 . 25 TYR HE2 H 6.78 . 1 31 . 26 ALA H H 8.77 . 1 32 . 26 ALA HA H 3 . 1 33 . 26 ALA HB H 1.32 . 1 34 . 27 GLU H H 7.78 . 1 35 . 27 GLU HA H 3.74 . 1 36 . 27 GLU HB2 H 2.17 . 2 37 . 27 GLU HB3 H 2.26 . 2 38 . 27 GLU HG2 H 2.41 . 2 39 . 27 GLU HG3 H 2.56 . 2 40 . 28 ASP H H 7.62 . 1 41 . 28 ASP HA H 4.22 . 1 42 . 28 ASP HB2 H 2.54 . 2 43 . 28 ASP HB3 H 2.6 . 2 44 . 29 GLU H H 7.79 . 1 45 . 29 GLU HA H 3.69 . 1 46 . 29 GLU HB2 H .48 . 2 47 . 29 GLU HB3 H .99 . 2 48 . 29 GLU HG2 H 1.43 . 1 49 . 29 GLU HG3 H 1.43 . 1 50 . 30 ALA H H 7.87 . 1 51 . 30 ALA HA H 3.47 . 1 52 . 30 ALA HB H .24 . 1 53 . 31 ARG H H 7.64 . 1 54 . 31 ARG HA H 4.19 . 1 55 . 31 ARG HB2 H 1.93 . 1 56 . 31 ARG HB3 H 1.93 . 1 57 . 31 ARG HG2 H 1.76 . 1 58 . 31 ARG HG3 H 1.76 . 1 59 . 31 ARG HD2 H 3.28 . 1 60 . 31 ARG HD3 H 3.28 . 1 61 . 31 ARG HE H 7.14 . 1 62 . 32 LYS H H 7.55 . 1 63 . 32 LYS HA H 3.93 . 1 64 . 32 LYS HB2 H 1.5 . 2 65 . 32 LYS HB3 H 1.81 . 2 66 . 32 LYS HG2 H 1.45 . 1 67 . 32 LYS HG3 H 1.45 . 1 68 . 32 LYS HD2 H 1.26 . 1 69 . 32 LYS HD3 H 1.26 . 1 70 . 33 ILE H H 8.07 . 1 71 . 33 ILE HA H 3.97 . 1 72 . 33 ILE HB H 1.74 . 1 73 . 33 ILE HG12 H 1.17 . 2 74 . 33 ILE HG13 H 1.45 . 2 75 . 33 ILE HG2 H .9 . 1 76 . 33 ILE HD1 H .71 . 1 77 . 34 GLY H H 8.12 . 1 78 . 34 GLY HA2 H 3.85 . 2 79 . 34 GLY HA3 H 4.25 . 2 80 . 35 VAL H H 7.46 . 1 81 . 35 VAL HA H 4.93 . 1 82 . 35 VAL HB H 2.44 . 1 83 . 35 VAL HG1 H .66 . 2 84 . 35 VAL HG2 H .68 . 2 85 . 55 GLU H H 8.67 . 1 86 . 55 GLU HA H 3.5 . 1 87 . 55 GLU HB2 H 2.03 . 2 88 . 55 GLU HB3 H 2.17 . 2 89 . 55 GLU HG2 H 1.45 . 1 90 . 55 GLU HG3 H 1.45 . 1 91 . 56 GLU H H 9.73 . 1 92 . 56 GLU HA H 4.04 . 1 93 . 56 GLU HB2 H 2.08 . 2 94 . 56 GLU HB3 H 2.17 . 2 95 . 56 GLU HG2 H 2.45 . 1 96 . 56 GLU HG3 H 2.45 . 1 97 . 57 LYS H H 7.11 . 1 98 . 57 LYS HA H 4.08 . 1 99 . 57 LYS HB2 H 1.6 . 2 100 . 57 LYS HB3 H 1.8 . 2 101 . 58 VAL H H 8.08 . 1 102 . 58 VAL HA H 3.2 . 1 103 . 58 VAL HB H 1.84 . 1 104 . 58 VAL HG1 H 5.98 . 2 105 . 58 VAL HG2 H 6.06 . 2 106 . 59 ASN H H 8.35 . 1 107 . 59 ASN HA H 4.25 . 1 108 . 59 ASN HB2 H 2.82 . 2 109 . 59 ASN HB3 H 2.87 . 2 110 . 59 ASN HD21 H 6.76 . 2 111 . 59 ASN HD22 H 7.55 . 2 112 . 60 SER H H 7.72 . 1 113 . 60 SER HA H 4.33 . 1 114 . 60 SER HB2 H 3.93 . 2 115 . 60 SER HB3 H 4.05 . 2 116 . 61 MET H H 8.09 . 1 117 . 61 MET HA H 4.36 . 1 118 . 61 MET HB2 H 2.2 . 2 119 . 61 MET HB3 H 2.37 . 2 120 . 61 MET HG2 H 2.15 . 1 121 . 61 MET HG3 H 2.15 . 1 122 . 62 LYS H H 8.94 . 1 123 . 62 LYS HA H 3.8 . 1 124 . 62 LYS HB2 H 1.51 . 2 125 . 62 LYS HB3 H 1.78 . 2 126 . 62 LYS HG2 H .42 . 1 127 . 62 LYS HG3 H .42 . 1 128 . 62 LYS HD2 H 1.2 . 1 129 . 62 LYS HD3 H 1.2 . 1 130 . 63 SER H H 7.76 . 1 131 . 63 SER HA H 4.16 . 1 132 . 63 SER HB2 H 3.95 . 2 133 . 63 SER HB3 H 4.05 . 2 134 . 64 TRP H H 7.93 . 1 135 . 64 TRP HA H 3.95 . 1 136 . 64 TRP HB2 H 3.2 . 2 137 . 64 TRP HB3 H 3.55 . 2 138 . 64 TRP HD1 H 6.83 . 1 139 . 64 TRP HE1 H 10.19 . 1 140 . 64 TRP HE3 H 7.19 . 1 141 . 64 TRP HZ3 H 6.48 . 1 142 . 64 TRP HH2 H 6.18 . 1 143 . 65 LEU H H 8.51 . 1 144 . 65 LEU HA H 3.91 . 1 145 . 65 LEU HB2 H 1.38 . 2 146 . 65 LEU HB3 H 2.16 . 2 147 . 65 LEU HG H 2.04 . 1 148 . 65 LEU HD1 H .04 . 2 149 . 65 LEU HD2 H .95 . 2 150 . 66 SER H H 7.64 . 1 151 . 66 SER HA H 4.65 . 1 152 . 66 SER HB2 H 4.12 . 1 153 . 66 SER HB3 H 4.12 . 1 stop_ save_