data_146 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the 1H Nuclear Magnetic Resonance Spectrum of the Proteinase Inhibitor IIA from Bull Seminal Plasma by Two-dimensional Nuclear Magnetic Resonance at 500 MHz ; _BMRB_accession_number 146 _BMRB_flat_file_name bmr146.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 Strop Petr . . 2 Wider Gerhard . . 3 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 258 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 revision BMRB 'Complete natural source information' 2008-07-11 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 ; Strop, Petr, Wider, Gerhard, Wuthrich, Kurt, "Assignment of the 1H Nuclear Magnetic Resonance Spectrum of the Proteinase Inhibitor IIA from Bull Seminal Plasma by Two-dimensional Nuclear Magnetic Resonance at 500 MHz," J. Mol. Biol. 166, 641-667 (1983). ; _Citation_title ; Assignment of the 1H Nuclear Magnetic Resonance Spectrum of the Proteinase Inhibitor IIA from Bull Seminal Plasma by Two-dimensional Nuclear Magnetic Resonance at 500 MHz ; _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 Strop Petr . . 2 Wider Gerhard . . 3 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 166 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 641 _Page_last 667 _Year 1983 _Details . save_ ################################## # Molecular system description # ################################## save_system_bull_seminal_inhibitor_IIA _Saveframe_category molecular_system _Mol_system_name 'bull seminal inhibitor IIA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'bull seminal inhibitor IIA' $bull_seminal_inhibitor_IIA stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bull_seminal_inhibitor_IIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'bull seminal inhibitor IIA' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; XGAQVDCAEFKDPKVYCTRE SNPHCGSNGETYGNKCAFCK AVMKSGGKINLKHRGKC ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 GLY 3 ALA 4 GLN 5 VAL 6 ASP 7 CYS 8 ALA 9 GLU 10 PHE 11 LYS 12 ASP 13 PRO 14 LYS 15 VAL 16 TYR 17 CYS 18 THR 19 ARG 20 GLU 21 SER 22 ASN 23 PRO 24 HIS 25 CYS 26 GLY 27 SER 28 ASN 29 GLY 30 GLU 31 THR 32 TYR 33 GLY 34 ASN 35 LYS 36 CYS 37 ALA 38 PHE 39 CYS 40 LYS 41 ALA 42 VAL 43 MET 44 LYS 45 SER 46 GLY 47 GLY 48 LYS 49 ILE 50 ASN 51 LEU 52 LYS 53 HIS 54 ARG 55 GLY 56 LYS 57 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 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 PDB 1BUS "Solution Conformation Of Proteinase Inhibitor Iia From Bull Seminal Plasma By 1h Nuclear Magnetic Resonance And Distance Geomet" 98.25 57 100.00 100.00 3.22e-32 PDB 2BUS "Solution Conformation Of Proteinase Inhibitor Iia From Bull Seminal Plasma By 1h Nuclear Magnetic Resonance And Distance Geomet" 98.25 57 100.00 100.00 3.22e-32 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 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 N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $bull_seminal_inhibitor_IIA cow 9913 Eukaryota Metazoa Bos taurus 'seminal plasma' 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 $bull_seminal_inhibitor_IIA '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 4.9 . n/a temperature 291 . 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 TSP 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 'bull seminal inhibitor IIA' _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 . 1 PCA HA H 4.41 . 1 2 . 1 PCA HB3 H 2.12 . 2 3 . 1 PCA HB2 H 2.6 . 2 4 . 2 GLY H H 8.56 . 1 5 . 2 GLY HA2 H 4.03 . 1 6 . 2 GLY HA3 H 4.03 . 1 7 . 3 ALA H H 8.51 . 1 8 . 3 ALA HA H 4.4 . 1 9 . 3 ALA HB H 1.39 . 1 10 . 4 GLN H H 8.45 . 1 11 . 4 GLN HA H 4.4 . 1 12 . 4 GLN HB2 H 1.99 . 2 13 . 4 GLN HB3 H 2.13 . 2 14 . 4 GLN HG2 H 2.4 . 1 15 . 4 GLN HG3 H 2.4 . 1 16 . 5 VAL H H 8.52 . 1 17 . 5 VAL HA H 4.18 . 1 18 . 5 VAL HB H 2.17 . 1 19 . 5 VAL HG1 H 1.01 . 1 20 . 5 VAL HG2 H 1.01 . 1 21 . 6 ASP H H 8.79 . 1 22 . 6 ASP HA H 4.8 . 1 23 . 6 ASP HB2 H 2.67 . 2 24 . 6 ASP HB3 H 2.94 . 2 25 . 7 CYS H H 8.83 . 1 26 . 7 CYS HA H 5.17 . 1 27 . 7 CYS HB2 H 2.78 . 2 28 . 7 CYS HB3 H 3.47 . 2 29 . 8 ALA H H 8.3 . 1 30 . 8 ALA HA H 3.93 . 1 31 . 8 ALA HB H 1.5 . 1 32 . 9 GLU H H 9.08 . 1 33 . 9 GLU HA H 3.99 . 1 34 . 9 GLU HB2 H 1.37 . 2 35 . 9 GLU HB3 H 1.56 . 2 36 . 10 PHE H H 7.69 . 1 37 . 10 PHE HA H 4.75 . 1 38 . 10 PHE HB2 H 2.48 . 2 39 . 10 PHE HB3 H 3.42 . 2 40 . 10 PHE HD1 H 7.15 . 1 41 . 10 PHE HD2 H 7.15 . 1 42 . 10 PHE HE1 H 7.25 . 1 43 . 10 PHE HE2 H 7.25 . 1 44 . 10 PHE HZ H 7.25 . 1 45 . 11 LYS H H 7.37 . 1 46 . 11 LYS HA H 4.02 . 1 47 . 11 LYS HB2 H 1.82 . 1 48 . 11 LYS HB3 H 1.82 . 1 49 . 12 ASP H H 7.87 . 1 50 . 12 ASP HA H 4.71 . 1 51 . 12 ASP HB2 H 2.56 . 2 52 . 12 ASP HB3 H 2.77 . 2 53 . 13 PRO HA H 4.41 . 1 54 . 13 PRO HB2 H 1.98 . 2 55 . 13 PRO HB3 H 2.37 . 2 56 . 13 PRO HD2 H 3.8 . 1 57 . 13 PRO HD3 H 3.8 . 1 58 . 14 LYS H H 8.56 . 1 59 . 14 LYS HA H 4.12 . 1 60 . 14 LYS HB2 H 1.77 . 1 61 . 14 LYS HB3 H 1.77 . 1 62 . 15 VAL H H 7.5 . 1 63 . 15 VAL HA H 3.89 . 1 64 . 15 VAL HB H 2.12 . 1 65 . 15 VAL HG1 H 1.05 . 1 66 . 15 VAL HG2 H 1.05 . 1 67 . 16 TYR H H 8.41 . 1 68 . 16 TYR HA H 4.78 . 1 69 . 16 TYR HB2 H 2.87 . 2 70 . 16 TYR HB3 H 3.08 . 2 71 . 16 TYR HD1 H 7.14 . 1 72 . 16 TYR HD2 H 7.14 . 1 73 . 16 TYR HE1 H 6.83 . 1 74 . 16 TYR HE2 H 6.83 . 1 75 . 17 CYS H H 8.83 . 1 76 . 17 CYS HA H 5.04 . 1 77 . 17 CYS HB2 H 3.36 . 2 78 . 17 CYS HB3 H 2.76 . 2 79 . 18 THR H H 8.53 . 1 80 . 18 THR HA H 4.61 . 1 81 . 18 THR HB H 4.72 . 1 82 . 18 THR HG2 H 1.4 . 1 83 . 19 ARG H H 8.42 . 1 84 . 19 ARG HA H 4.38 . 1 85 . 19 ARG HB2 H 1.7 . 2 86 . 19 ARG HB3 H 2.11 . 2 87 . 20 GLU H H 8.13 . 1 88 . 20 GLU HA H 4.15 . 1 89 . 20 GLU HB2 H 2.02 . 1 90 . 20 GLU HB3 H 2.02 . 1 91 . 21 SER H H 8.95 . 1 92 . 21 SER HA H 4.72 . 1 93 . 21 SER HB2 H 3.92 . 2 94 . 21 SER HB3 H 3.79 . 2 95 . 22 ASN H H 9.14 . 1 96 . 22 ASN HA H 5.05 . 1 97 . 22 ASN HB2 H 2.97 . 2 98 . 22 ASN HB3 H 3.02 . 2 99 . 22 ASN HD21 H 7.17 . 2 100 . 22 ASN HD22 H 7.89 . 2 101 . 23 PRO HA H 4.79 . 1 102 . 23 PRO HB2 H 1.49 . 2 103 . 23 PRO HB3 H 2.17 . 2 104 . 23 PRO HG2 H 2 . 2 105 . 23 PRO HG3 H 2.08 . 2 106 . 23 PRO HD2 H 3.67 . 2 107 . 23 PRO HD3 H 3.77 . 2 108 . 24 HIS H H 9.33 . 1 109 . 24 HIS HA H 4.19 . 1 110 . 24 HIS HB2 H 2.31 . 2 111 . 24 HIS HB3 H 2.63 . 2 112 . 24 HIS HD2 H 6.09 . 1 113 . 24 HIS HE1 H 7.53 . 1 114 . 25 CYS H H 8.33 . 1 115 . 25 CYS HA H 5.17 . 1 116 . 25 CYS HB2 H 2.56 . 2 117 . 25 CYS HB3 H 1.78 . 2 118 . 26 GLY H H 9.62 . 1 119 . 26 GLY HA2 H 4.53 . 2 120 . 26 GLY HA3 H 5.18 . 2 121 . 27 SER H H 9.52 . 1 122 . 27 SER HA H 4.06 . 1 123 . 27 SER HB2 H 4.22 . 2 124 . 27 SER HB3 H 3.93 . 2 125 . 28 ASN H H 8.89 . 1 126 . 28 ASN HA H 4.53 . 1 127 . 28 ASN HB2 H 2.7 . 2 128 . 28 ASN HB3 H 3.03 . 2 129 . 29 GLY H H 8.57 . 1 130 . 29 GLY HA2 H 4.12 . 2 131 . 29 GLY HA3 H 3.81 . 2 132 . 30 GLU H H 7.75 . 1 133 . 30 GLU HA H 4.32 . 1 134 . 30 GLU HB2 H 1.63 . 2 135 . 30 GLU HB3 H 1.96 . 2 136 . 31 THR H H 8.17 . 1 137 . 31 THR HA H 4.64 . 1 138 . 31 THR HB H 3.99 . 1 139 . 31 THR HG2 H 1.13 . 1 140 . 32 TYR H H 9.59 . 1 141 . 32 TYR HA H 4.55 . 1 142 . 32 TYR HB2 H 2.99 . 1 143 . 32 TYR HB3 H 2.99 . 1 144 . 32 TYR HD1 H 7.16 . 1 145 . 32 TYR HD2 H 7.16 . 1 146 . 33 GLY H H 9.32 . 1 147 . 33 GLY HA2 H 3.74 . 2 148 . 33 GLY HA3 H 4 . 2 149 . 34 ASN H H 7.37 . 1 150 . 34 ASN HA H 5.13 . 1 151 . 34 ASN HB2 H 3.14 . 2 152 . 34 ASN HB3 H 3.54 . 2 153 . 34 ASN HD21 H 6.26 . 2 154 . 34 ASN HD22 H 7.72 . 2 155 . 35 LYS H H 8.67 . 1 156 . 35 LYS HA H 2.87 . 1 157 . 35 LYS HB2 H 1.72 . 2 158 . 35 LYS HB3 H 1.82 . 2 159 . 36 CYS H H 8.04 . 1 160 . 36 CYS HA H 2.3 . 1 161 . 36 CYS HB2 H 2.88 . 1 162 . 36 CYS HB3 H 2.88 . 1 163 . 37 ALA H H 8.54 . 1 164 . 37 ALA HA H 3.92 . 1 165 . 37 ALA HB H 1.57 . 1 166 . 38 PHE H H 7.98 . 1 167 . 38 PHE HA H 3.38 . 1 168 . 38 PHE HB2 H 2.68 . 2 169 . 38 PHE HB3 H 2.78 . 2 170 . 38 PHE HD1 H 6.88 . 1 171 . 38 PHE HD2 H 6.88 . 1 172 . 38 PHE HE1 H 7.06 . 1 173 . 38 PHE HE2 H 7.06 . 1 174 . 38 PHE HZ H 6.88 . 1 175 . 39 CYS H H 8.92 . 1 176 . 39 CYS HA H 3.96 . 1 177 . 39 CYS HB2 H 2.81 . 2 178 . 39 CYS HB3 H 2.79 . 2 179 . 40 LYS H H 8.86 . 1 180 . 40 LYS HA H 3.98 . 1 181 . 40 LYS HB2 H 1.78 . 2 182 . 40 LYS HB3 H 1.95 . 2 183 . 41 ALA H H 7.26 . 1 184 . 41 ALA HA H 4.06 . 1 185 . 41 ALA HB H 1.14 . 1 186 . 42 VAL H H 8.3 . 1 187 . 42 VAL HA H 3.1 . 1 188 . 42 VAL HB H 2 . 1 189 . 42 VAL HG1 H .07 . 2 190 . 42 VAL HG2 H .78 . 2 191 . 43 MET H H 8.18 . 1 192 . 43 MET HA H 4.22 . 1 193 . 43 MET HB2 H 2.14 . 1 194 . 43 MET HB3 H 2.14 . 1 195 . 43 MET HE H 2.02 . 1 196 . 44 LYS H H 8.3 . 1 197 . 44 LYS HA H 4.14 . 1 198 . 44 LYS HB2 H 1.95 . 1 199 . 44 LYS HB3 H 1.95 . 1 200 . 45 SER H H 7.88 . 1 201 . 45 SER HA H 4.53 . 1 202 . 45 SER HB2 H 4.28 . 2 203 . 45 SER HB3 H 4 . 2 204 . 46 GLY H H 8.12 . 1 205 . 46 GLY HA2 H 3.96 . 2 206 . 46 GLY HA3 H 4.05 . 2 207 . 47 GLY H H 8.17 . 1 208 . 47 GLY HA2 H 3.48 . 2 209 . 47 GLY HA3 H 4.15 . 2 210 . 48 LYS H H 7.33 . 1 211 . 48 LYS HA H 4.15 . 1 212 . 48 LYS HB2 H 1.73 . 2 213 . 48 LYS HB3 H 1.9 . 2 214 . 49 ILE H H 7.2 . 1 215 . 49 ILE HA H 3.91 . 1 216 . 49 ILE HB H 1.29 . 1 217 . 49 ILE HG12 H .88 . 2 218 . 49 ILE HG13 H 1.54 . 2 219 . 49 ILE HG2 H .88 . 1 220 . 49 ILE HD1 H .78 . 1 221 . 50 ASN H H 8.89 . 1 222 . 50 ASN HA H 5.01 . 1 223 . 50 ASN HB2 H 2.76 . 2 224 . 50 ASN HB3 H 2.92 . 2 225 . 50 ASN HD21 H 6.84 . 2 226 . 50 ASN HD22 H 7.42 . 2 227 . 51 LEU H H 9.12 . 1 228 . 51 LEU HA H 4.28 . 1 229 . 51 LEU HB2 H 1.96 . 1 230 . 51 LEU HB3 H 1.96 . 1 231 . 51 LEU HG H .9 . 1 232 . 51 LEU HD1 H .19 . 2 233 . 51 LEU HD2 H .65 . 2 234 . 52 LYS H H 9.093 . 1 235 . 52 LYS HA H 4.32 . 1 236 . 52 LYS HB2 H 1.28 . 2 237 . 52 LYS HB3 H 1.52 . 2 238 . 53 HIS H H 7.14 . 1 239 . 53 HIS HA H 4.57 . 1 240 . 53 HIS HB2 H 3.2 . 2 241 . 53 HIS HB3 H 3.87 . 2 242 . 53 HIS HD2 H 7.12 . 1 243 . 53 HIS HE1 H 8.82 . 1 244 . 54 ARG H H 9.31 . 1 245 . 54 ARG HA H 3.815 . 1 246 . 54 ARG HB2 H 1.65 . 2 247 . 54 ARG HB3 H 1.76 . 2 248 . 55 GLY H H 8.03 . 1 249 . 55 GLY HA2 H 3.55 . 2 250 . 55 GLY HA3 H 4.57 . 2 251 . 56 LYS H H 8.15 . 1 252 . 56 LYS HA H 4.03 . 1 253 . 56 LYS HB2 H 1.78 . 1 254 . 56 LYS HB3 H 1.78 . 1 255 . 57 CYS H H 8.25 . 1 256 . 57 CYS HA H 4.38 . 1 257 . 57 CYS HB2 H 3.12 . 2 258 . 57 CYS HB3 H 2.56 . 2 stop_ save_