data_1918 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-Dimensional Structure of Potato Carboxypeptidase Inhibitor in Solution. A Study Using Nuclear Magnetic Resonance, Distance Geometry, and Restrained Molecular Dynamics ; _BMRB_accession_number 1918 _BMRB_flat_file_name bmr1918.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 Clore G. Marius . 2 Gronenborn Angela M. . 3 Nilges Michael . . 4 Ryan Clarence A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 204 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 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 ; Clore, G. Marius, Gronenborn, Angela M., Nilges, Michael, Ryan, Clarence A., "Three-Dimensional Structure of Potato Carboxypeptidase Inhibitor in Solution. A Study Using Nuclear Magnetic Resonance, Distance Geometry, and Restrained Molecular Dynamics," Biochemistry 26 (24), 8012-8023 (1987). ; _Citation_title ; Three-Dimensional Structure of Potato Carboxypeptidase Inhibitor in Solution. A Study Using Nuclear Magnetic Resonance, Distance Geometry, and Restrained Molecular Dynamics ; _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 Clore G. Marius . 2 Gronenborn Angela M. . 3 Nilges Michael . . 4 Ryan Clarence A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 26 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8012 _Page_last 8023 _Year 1987 _Details . save_ ################################## # Molecular system description # ################################## save_system_carboxypeptidase_inhibitor _Saveframe_category molecular_system _Mol_system_name 'carboxypeptidase inhibitor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'carboxypeptidase inhibitor' $carboxypeptidase_inhibitor stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_carboxypeptidase_inhibitor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'carboxypeptidase inhibitor' _Name_variant 'minor species (H-A-D...)' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; HADPICNKPCKTHDDCSGAW FCQACWNSARTCGPYVG ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 ALA 3 ASP 4 PRO 5 ILE 6 CYS 7 ASN 8 LYS 9 PRO 10 CYS 11 LYS 12 THR 13 HIS 14 ASP 15 ASP 16 CYS 17 SER 18 GLY 19 ALA 20 TRP 21 PHE 22 CYS 23 GLN 24 ALA 25 CYS 26 TRP 27 ASN 28 SER 29 ALA 30 ARG 31 THR 32 CYS 33 GLY 34 PRO 35 TYR 36 VAL 37 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 1917 "carboxypeptidase inhibitor" 100.00 38 100.00 100.00 4.26e-18 PDB 1H20 "Solution Structure Of The Potato Carboxypeptidase Inhibitor" 100.00 39 100.00 100.00 3.45e-18 PDB 4CPA "Refined Crystal Structure Of The Potato Inhibitor Complex Of Carboxypeptidase A At 2.5 Angstroms Resolution" 97.30 38 100.00 100.00 2.70e-17 GB AAC95130 "metallocarboxypeptidase inhibitor IIa precursor [Solanum tuberosum]" 100.00 102 100.00 100.00 9.20e-20 REF NP_001275048 "metallocarboxypeptidase inhibitor IIa precursor [Solanum tuberosum]" 100.00 102 100.00 100.00 9.20e-20 SP P01075 "RecName: Full=Metallocarboxypeptidase inhibitor; Short=Carboxypeptidase inhibitor; Short=MCPI" 100.00 39 100.00 100.00 3.10e-18 stop_ 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 $carboxypeptidase_inhibitor potato 4113 Eukaryota Viridiplantae Solanum tuberosum 'Russet Burbank' tuber 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 $carboxypeptidase_inhibitor '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 3.82 . na temperature 308 . 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 'carboxypeptidase inhibitor' _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 HIS H H 8.46 . 1 2 . 1 HIS HA H 4.67 . 1 3 . 1 HIS HB2 H 2.98 . 2 4 . 1 HIS HB3 H 3.09 . 2 5 . 1 HIS HD2 H 7.1 . 1 6 . 1 HIS HE1 H 8.4 . 1 7 . 2 ALA H H 8.37 . 1 8 . 2 ALA HA H 4.23 . 1 9 . 2 ALA HB H 1.31 . 1 10 . 3 ASP H H 8.14 . 1 11 . 3 ASP HA H 4.94 . 1 12 . 3 ASP HB2 H 1.82 . 2 13 . 3 ASP HB3 H 3.25 . 2 14 . 4 PRO HA H 4.43 . 1 15 . 4 PRO HB2 H 1.98 . 2 16 . 4 PRO HB3 H 2.31 . 2 17 . 4 PRO HG2 H 2.05 . 2 18 . 4 PRO HG3 H 1.9 . 2 19 . 4 PRO HD2 H 3.94 . 2 20 . 4 PRO HD3 H 4.03 . 2 21 . 5 ILE H H 8.21 . 1 22 . 5 ILE HA H 3.85 . 1 23 . 5 ILE HB H 1.99 . 1 24 . 5 ILE HG12 H 1.13 . 2 25 . 5 ILE HG13 H 1.4 . 2 26 . 5 ILE HG2 H .99 . 1 27 . 5 ILE HD1 H .66 . 1 28 . 6 CYS H H 7.43 . 1 29 . 6 CYS HA H 3.86 . 1 30 . 6 CYS HB2 H 3.04 . 2 31 . 6 CYS HB3 H 2.25 . 2 32 . 7 ASN H H 9.09 . 1 33 . 7 ASN HA H 4.13 . 1 34 . 7 ASN HB2 H 2.97 . 2 35 . 7 ASN HB3 H 3.04 . 2 36 . 7 ASN HD21 H 6.59 . 2 37 . 7 ASN HD22 H 7.34 . 2 38 . 8 LYS H H 8.03 . 1 39 . 8 LYS HA H 4.44 . 1 40 . 8 LYS HB2 H 1.94 . 2 41 . 8 LYS HB3 H 1.75 . 2 42 . 8 LYS HG2 H 1.47 . 2 43 . 8 LYS HG3 H 1.64 . 2 44 . 8 LYS HD2 H 1.72 . 1 45 . 8 LYS HD3 H 1.72 . 1 46 . 8 LYS HE2 H 3.04 . 1 47 . 8 LYS HE3 H 3.04 . 1 48 . 8 LYS HZ H 7.52 . 1 49 . 9 PRO HA H 4.81 . 1 50 . 9 PRO HB2 H 1.79 . 2 51 . 9 PRO HB3 H 2.37 . 2 52 . 9 PRO HG2 H 2.06 . 2 53 . 9 PRO HG3 H 1.94 . 2 54 . 9 PRO HD2 H 3.56 . 2 55 . 9 PRO HD3 H 3.94 . 2 56 . 10 CYS H H 8.18 . 1 57 . 10 CYS HA H 4.87 . 1 58 . 10 CYS HB2 H 3.19 . 2 59 . 10 CYS HB3 H 2.96 . 2 60 . 11 LYS H H 9.53 . 1 61 . 11 LYS HA H 4.46 . 1 62 . 11 LYS HB2 H 1.84 . 1 63 . 11 LYS HB3 H 1.84 . 1 64 . 11 LYS HG2 H 1.45 . 2 65 . 11 LYS HG3 H 1.6 . 2 66 . 11 LYS HD2 H 1.66 . 1 67 . 11 LYS HD3 H 1.66 . 1 68 . 11 LYS HE2 H 2.95 . 1 69 . 11 LYS HE3 H 2.95 . 1 70 . 11 LYS HZ H 7.44 . 1 71 . 12 THR H H 7.95 . 1 72 . 12 THR HA H 4.73 . 1 73 . 12 THR HB H 4.41 . 1 74 . 12 THR HG2 H 1.14 . 1 75 . 13 HIS H H 9.1 . 1 76 . 13 HIS HA H 4.11 . 1 77 . 13 HIS HB2 H 3.36 . 2 78 . 13 HIS HB3 H 3.53 . 2 79 . 13 HIS HD2 H 7.42 . 1 80 . 13 HIS HE1 H 8.58 . 1 81 . 14 ASP H H 8.09 . 1 82 . 14 ASP HA H 4.3 . 1 83 . 14 ASP HB2 H 2.43 . 2 84 . 14 ASP HB3 H 2.69 . 2 85 . 15 ASP H H 7.6 . 1 86 . 15 ASP HA H 4.59 . 1 87 . 15 ASP HB2 H 2.86 . 2 88 . 15 ASP HB3 H 2.96 . 2 89 . 16 CYS H H 7.52 . 1 90 . 16 CYS HA H 4.8 . 1 91 . 16 CYS HB2 H 3.84 . 2 92 . 16 CYS HB3 H 2.37 . 2 93 . 17 SER H H 7.13 . 1 94 . 17 SER HA H 4.1 . 1 95 . 17 SER HB2 H 3.84 . 2 96 . 17 SER HB3 H 3.94 . 2 97 . 18 GLY H H 8.75 . 1 98 . 18 GLY HA2 H 3.79 . 2 99 . 18 GLY HA3 H 4.09 . 2 100 . 19 ALA H H 7.63 . 1 101 . 19 ALA HA H 4.26 . 1 102 . 19 ALA HB H 1.23 . 1 103 . 20 TRP H H 7.96 . 1 104 . 20 TRP HA H 4.87 . 1 105 . 20 TRP HB2 H 3.07 . 2 106 . 20 TRP HB3 H 3.37 . 2 107 . 20 TRP HE1 H 10 . 1 108 . 20 TRP HE3 H 7.54 . 1 109 . 20 TRP HZ2 H 7.27 . 1 110 . 20 TRP HZ3 H 7.11 . 1 111 . 20 TRP HH2 H 7.02 . 1 112 . 21 PHE H H 8.78 . 1 113 . 21 PHE HA H 4.77 . 1 114 . 21 PHE HB2 H 2.09 . 2 115 . 21 PHE HB3 H 2.49 . 2 116 . 21 PHE HD1 H 7.12 . 1 117 . 21 PHE HD2 H 7.12 . 1 118 . 21 PHE HE1 H 7.32 . 1 119 . 21 PHE HE2 H 7.32 . 1 120 . 21 PHE HZ H 7.24 . 1 121 . 22 CYS H H 8.41 . 1 122 . 22 CYS HA H 3.69 . 1 123 . 22 CYS HB2 H 3.18 . 2 124 . 22 CYS HB3 H 2.11 . 2 125 . 23 GLN H H 6.6 . 1 126 . 23 GLN HA H 3.96 . 1 127 . 23 GLN HB2 H 1.63 . 2 128 . 23 GLN HB3 H 1.68 . 2 129 . 23 GLN HG2 H 1.82 . 2 130 . 23 GLN HG3 H 2.14 . 2 131 . 23 GLN HE21 H 6.77 . 2 132 . 23 GLN HE22 H 7.3 . 2 133 . 24 ALA H H 8.49 . 1 134 . 24 ALA HA H 4.46 . 1 135 . 24 ALA HB H .96 . 1 136 . 25 CYS H H 9.05 . 1 137 . 25 CYS HA H 4.94 . 1 138 . 25 CYS HB2 H 2.61 . 2 139 . 25 CYS HB3 H 2.47 . 2 140 . 26 TRP H H 8.65 . 1 141 . 26 TRP HA H 4.56 . 1 142 . 26 TRP HB2 H 3.34 . 2 143 . 26 TRP HB3 H 3.42 . 2 144 . 26 TRP HE1 H 10.45 . 1 145 . 26 TRP HE3 H 7.52 . 1 146 . 26 TRP HZ2 H 7.33 . 1 147 . 26 TRP HZ3 H 7.16 . 1 148 . 26 TRP HH2 H 7.11 . 1 149 . 27 ASN H H 8.72 . 1 150 . 27 ASN HA H 4.23 . 1 151 . 27 ASN HB2 H 2.76 . 2 152 . 27 ASN HB3 H 2.92 . 2 153 . 27 ASN HD21 H 6.86 . 2 154 . 27 ASN HD22 H 7.55 . 2 155 . 28 SER H H 8.52 . 1 156 . 28 SER HA H 4.21 . 1 157 . 28 SER HB2 H 3.92 . 1 158 . 28 SER HB3 H 3.92 . 1 159 . 29 ALA H H 7.23 . 1 160 . 29 ALA HA H 4.35 . 1 161 . 29 ALA HB H 1.47 . 1 162 . 30 ARG H H 8.35 . 1 163 . 30 ARG HA H 3.89 . 1 164 . 30 ARG HB2 H 2.12 . 2 165 . 30 ARG HB3 H 2.26 . 2 166 . 30 ARG HG2 H 1.62 . 1 167 . 30 ARG HG3 H 1.62 . 1 168 . 30 ARG HD2 H 3.18 . 2 169 . 30 ARG HD3 H 3.25 . 2 170 . 30 ARG HE H 7.13 . 1 171 . 31 THR H H 7.1 . 1 172 . 31 THR HA H 5.09 . 1 173 . 31 THR HB H 3.57 . 1 174 . 31 THR HG2 H .89 . 1 175 . 32 CYS H H 8.86 . 1 176 . 32 CYS HA H 5.14 . 1 177 . 32 CYS HB2 H 3.09 . 2 178 . 32 CYS HB3 H 3.28 . 2 179 . 33 GLY H H 9.77 . 1 180 . 33 GLY HA2 H 2.82 . 2 181 . 33 GLY HA3 H 4.27 . 2 182 . 34 PRO HA H 4.54 . 1 183 . 34 PRO HB2 H 1.3 . 2 184 . 34 PRO HB3 H 1.7 . 2 185 . 34 PRO HG2 H 1.39 . 2 186 . 34 PRO HG3 H 1.6 . 2 187 . 34 PRO HD2 H 3.03 . 2 188 . 34 PRO HD3 H 3.11 . 2 189 . 35 TYR H H 8.34 . 1 190 . 35 TYR HA H 4.22 . 1 191 . 35 TYR HB2 H 2.76 . 2 192 . 35 TYR HB3 H 2.87 . 2 193 . 35 TYR HD1 H 6.99 . 1 194 . 35 TYR HD2 H 6.99 . 1 195 . 35 TYR HE1 H 6.66 . 1 196 . 35 TYR HE2 H 6.66 . 1 197 . 36 VAL H H 7.74 . 1 198 . 36 VAL HA H 4.12 . 1 199 . 36 VAL HB H 1.83 . 1 200 . 36 VAL HG1 H .58 . 2 201 . 36 VAL HG2 H .7 . 2 202 . 37 GLY H H 7.4 . 1 203 . 37 GLY HA2 H 3.63 . 2 204 . 37 GLY HA3 H 3.71 . 2 stop_ save_