data_2223 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-Specific 1H NMR Assignments and Solution Structure of Bovine Pancreatic Polypeptide ; _BMRB_accession_number 2223 _BMRB_flat_file_name bmr2223.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 Li Xiang . . 2 Sutcliffe Michael J. . 3 Schwartz Thue W. . 4 Dobson Christopher M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 218 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 revision BMRB 'Complete natural source information' 2008-07-10 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 ; Li, Xiang, Sutcliffe, Michael J., Schwartz, Thue W., Dobson, Christopher M., "Sequence-Specific 1H NMR Assignments and Solution Structure of Bovine Pancreatic Polypeptide," Biochemistry 31 (4), 1245-1253 (1992). ; _Citation_title ; Sequence-Specific 1H NMR Assignments and Solution Structure of Bovine Pancreatic Polypeptide ; _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 Li Xiang . . 2 Sutcliffe Michael J. . 3 Schwartz Thue W. . 4 Dobson Christopher M. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 31 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1245 _Page_last 1253 _Year 1992 _Details . save_ ################################## # Molecular system description # ################################## save_system_pancreatic_polypeptide _Saveframe_category molecular_system _Mol_system_name 'pancreatic polypeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'pancreatic polypeptide' $pancreatic_polypeptide stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pancreatic_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'pancreatic polypeptide' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; APLEPEYPGDNATPEQMAQY AAELRRYINMLTRPRX ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 LEU 4 GLU 5 PRO 6 GLU 7 TYR 8 PRO 9 GLY 10 ASP 11 ASN 12 ALA 13 THR 14 PRO 15 GLU 16 GLN 17 MET 18 ALA 19 GLN 20 TYR 21 ALA 22 ALA 23 GLU 24 LEU 25 ARG 26 ARG 27 TYR 28 ILE 29 ASN 30 MET 31 LEU 32 THR 33 ARG 34 PRO 35 ARG 36 TYC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 1BBA "Sequence-Specific 1h Nmr Assignments And Solution Structure Of Bovine Pancreatic Polypeptide" 97.22 36 100.00 100.00 4.92e-15 PDB 1LJV "Bovine Pancreatic Polypeptide Bound To Dpc Micelles" 97.22 37 100.00 100.00 5.44e-15 GB AAA98526 "pancreatic polypeptide [Bos taurus]" 97.22 131 100.00 100.00 4.28e-15 GB AAR11453 "pancreatic hormone [Ovis aries]" 97.22 78 97.14 97.14 2.79e-14 GB EFB29809 "hypothetical protein PANDA_008438, partial [Ailuropoda melanoleuca]" 97.22 95 97.14 97.14 6.05e-14 GB ELK14152 "MAGUK p55 subfamily member 2 [Pteropus alecto]" 97.22 656 97.14 97.14 5.27e-13 REF NP_776377 "pancreatic prohormone precursor [Bos taurus]" 97.22 95 100.00 100.00 2.67e-15 REF XP_002919776 "PREDICTED: pancreatic prohormone [Ailuropoda melanoleuca]" 97.22 95 97.14 97.14 6.05e-14 REF XP_003997019 "PREDICTED: pancreatic prohormone [Felis catus]" 97.22 95 97.14 97.14 4.54e-14 REF XP_004013021 "PREDICTED: pancreatic prohormone isoform X1 [Ovis aries]" 97.22 95 97.14 97.14 1.94e-14 REF XP_004286056 "PREDICTED: pancreatic prohormone [Orcinus orca]" 97.22 95 97.14 97.14 3.75e-14 SP P01301 "RecName: Full=Pancreatic prohormone; AltName: Full=Pancreatic polypeptide; Short=PP; Contains: RecName: Full=Pancreatic hormone" 97.22 78 97.14 97.14 2.79e-14 SP P01302 "RecName: Full=Pancreatic prohormone; AltName: Full=Pancreatic polypeptide; Short=PP; Contains: RecName: Full=Pancreatic hormone" 97.22 131 100.00 100.00 4.28e-15 SP P06884 "RecName: Full=Pancreatic prohormone; AltName: Full=Pancreatic polypeptide; Short=PP; Contains: RecName: Full=Pancreatic hormone" 97.22 66 97.14 97.14 5.43e-14 SP P39659 "RecName: Full=Pancreatic hormone; Short=PH; AltName: Full=Pancreatic polypeptide; Short=PP" 97.22 36 97.14 97.14 4.19e-14 TPG DAA18335 "TPA: pancreatic prohormone [Bos taurus]" 97.22 95 100.00 100.00 2.67e-15 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_TYC _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common L-TYROSINAMIDE _BMRB_code TYC _PDB_code TYC _Standard_residue_derivative . _Molecular_mass 180.204 _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 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? OH OH O . 0 . ? CZ CZ C . 0 . ? NXT NXT N . 0 . ? H0 H0 H . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HH HH H . 0 . ? HT21 HT21 H . 0 . ? HT22 HT22 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 H0 ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C NXT ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING OH CZ ? ? SING OH HH ? ? SING NXT HT21 ? ? SING NXT HT22 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pancreatic_polypeptide cow 9913 Eukaryota Metazoa Bos taurus 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 $pancreatic_polypeptide '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 4.6 . n/a temperature 301 . 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 TMS 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 'pancreatic polypeptide' _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 ALA HA H 4.35 . 1 2 . 1 ALA HB H 1.51 . 1 3 . 2 PRO HA H 4.53 . 1 4 . 2 PRO HB2 H 2.38 . 2 5 . 2 PRO HB3 H 1.99 . 2 6 . 2 PRO HG2 H 2.04 . 1 7 . 2 PRO HG3 H 2.04 . 1 8 . 2 PRO HD2 H 3.69 . 2 9 . 2 PRO HD3 H 3.56 . 2 10 . 3 LEU H H 8.42 . 1 11 . 3 LEU HA H 4.35 . 1 12 . 3 LEU HB2 H 1.66 . 2 13 . 3 LEU HB3 H 1.55 . 2 14 . 3 LEU HG H 1.63 . 1 15 . 3 LEU HD1 H .94 . 2 16 . 3 LEU HD2 H .89 . 2 17 . 4 GLU H H 8.25 . 1 18 . 4 GLU HA H 3.36 . 1 19 . 4 GLU HB2 H 1.73 . 2 20 . 4 GLU HB3 H 1.6 . 2 21 . 4 GLU HG2 H 2.12 . 2 22 . 4 GLU HG3 H 1.83 . 2 23 . 5 PRO HA H 4.37 . 1 24 . 5 PRO HB2 H 2.42 . 1 25 . 5 PRO HB3 H 2.42 . 1 26 . 5 PRO HG2 H 1.79 . 1 27 . 5 PRO HG3 H 1.79 . 1 28 . 5 PRO HD2 H 3.39 . 2 29 . 5 PRO HD3 H 3.03 . 2 30 . 6 GLU H H 8.63 . 1 31 . 6 GLU HA H 4.27 . 1 32 . 6 GLU HB2 H 1.9 . 1 33 . 6 GLU HB3 H 1.9 . 1 34 . 6 GLU HG2 H 2.32 . 2 35 . 6 GLU HG3 H 2.25 . 2 36 . 7 TYR H H 8.7 . 1 37 . 7 TYR HA H 3.89 . 1 38 . 7 TYR HB2 H 3 . 2 39 . 7 TYR HB3 H 2.7 . 2 40 . 7 TYR HD1 H 6.86 . 1 41 . 7 TYR HD2 H 6.86 . 1 42 . 7 TYR HE1 H 6.69 . 1 43 . 7 TYR HE2 H 6.69 . 1 44 . 9 GLY H H 8.2 . 1 45 . 9 GLY HA2 H 3.43 . 2 46 . 9 GLY HA3 H 4.36 . 2 47 . 10 ASP H H 8.53 . 1 48 . 10 ASP HA H 4.42 . 1 49 . 10 ASP HB2 H 2.81 . 2 50 . 10 ASP HB3 H 2.55 . 2 51 . 11 ASN H H 8.35 . 1 52 . 11 ASN HA H 4.81 . 1 53 . 11 ASN HB2 H 2.87 . 2 54 . 11 ASN HB3 H 2.71 . 2 55 . 11 ASN HD21 H 7.53 . 2 56 . 11 ASN HD22 H 6.86 . 2 57 . 12 ALA H H 7.02 . 1 58 . 12 ALA HA H 4.22 . 1 59 . 12 ALA HB H 1.19 . 1 60 . 13 THR H H 8.47 . 1 61 . 13 THR HA H 4.58 . 1 62 . 13 THR HB H 4.78 . 1 63 . 13 THR HG2 H 1.38 . 1 64 . 14 PRO HA H 4.29 . 1 65 . 14 PRO HB2 H 2.38 . 2 66 . 14 PRO HB3 H 2.28 . 2 67 . 14 PRO HG2 H 2.03 . 1 68 . 14 PRO HG3 H 2.03 . 1 69 . 14 PRO HD2 H 3.96 . 1 70 . 14 PRO HD3 H 3.96 . 1 71 . 15 GLU H H 8.72 . 1 72 . 15 GLU HA H 4.15 . 1 73 . 15 GLU HB2 H 2.1 . 2 74 . 15 GLU HB3 H 1.96 . 2 75 . 15 GLU HG2 H 2.45 . 2 76 . 15 GLU HG3 H 2.34 . 2 77 . 16 GLN H H 7.85 . 1 78 . 16 GLN HA H 4.07 . 1 79 . 16 GLN HB2 H 2.49 . 2 80 . 16 GLN HB3 H 2.45 . 2 81 . 16 GLN HG2 H 1.75 . 1 82 . 16 GLN HG3 H 1.75 . 1 83 . 16 GLN HE21 H 7.56 . 2 84 . 16 GLN HE22 H 6.83 . 2 85 . 17 MET H H 8.65 . 1 86 . 17 MET HA H 4.55 . 1 87 . 17 MET HB2 H 2.14 . 1 88 . 17 MET HB3 H 2.14 . 1 89 . 17 MET HG2 H 2.62 . 2 90 . 17 MET HG3 H 2.59 . 2 91 . 18 ALA H H 8.45 . 1 92 . 18 ALA HA H 4.29 . 1 93 . 18 ALA HB H 1.62 . 1 94 . 19 GLN H H 8.01 . 1 95 . 19 GLN HA H 4.19 . 1 96 . 19 GLN HB2 H 2.24 . 2 97 . 19 GLN HB3 H 2.18 . 2 98 . 19 GLN HG2 H 2.55 . 2 99 . 19 GLN HG3 H 2.48 . 2 100 . 19 GLN HE21 H 7.59 . 2 101 . 19 GLN HE22 H 6.79 . 2 102 . 20 TYR H H 8.12 . 1 103 . 20 TYR HA H 4.51 . 1 104 . 20 TYR HB2 H 3.22 . 1 105 . 20 TYR HB3 H 3.22 . 1 106 . 20 TYR HD1 H 7.14 . 1 107 . 20 TYR HD2 H 7.14 . 1 108 . 20 TYR HE1 H 6.61 . 1 109 . 20 TYR HE2 H 6.61 . 1 110 . 21 ALA H H 8.63 . 1 111 . 21 ALA HA H 3.69 . 1 112 . 21 ALA HB H 1.63 . 1 113 . 22 ALA H H 7.87 . 1 114 . 22 ALA HA H 4.07 . 1 115 . 22 ALA HB H 1.59 . 1 116 . 23 GLU H H 8.35 . 1 117 . 23 GLU HA H 4.08 . 1 118 . 23 GLU HB2 H 2.43 . 2 119 . 23 GLU HB3 H 2.33 . 2 120 . 23 GLU HG2 H 2.64 . 2 121 . 23 GLU HG3 H 2.05 . 2 122 . 24 LEU H H 8.89 . 1 123 . 24 LEU HA H 3.97 . 1 124 . 24 LEU HB2 H 1.59 . 1 125 . 24 LEU HB3 H 1.59 . 1 126 . 24 LEU HG H 1.25 . 1 127 . 24 LEU HD1 H .69 . 2 128 . 24 LEU HD2 H .6 . 2 129 . 25 ARG H H 8.22 . 1 130 . 25 ARG HA H 3.89 . 1 131 . 25 ARG HB2 H 1.96 . 2 132 . 25 ARG HB3 H 1.89 . 2 133 . 25 ARG HG2 H 1.55 . 1 134 . 25 ARG HG3 H 1.55 . 1 135 . 25 ARG HD2 H 3.17 . 1 136 . 25 ARG HD3 H 3.17 . 1 137 . 25 ARG HE H 7.17 . 1 138 . 26 ARG H H 7.72 . 1 139 . 26 ARG HA H 4.06 . 1 140 . 26 ARG HB2 H 1.97 . 2 141 . 26 ARG HB3 H 1.63 . 2 142 . 26 ARG HG2 H 1.85 . 1 143 . 26 ARG HG3 H 1.85 . 1 144 . 26 ARG HD2 H 3.26 . 1 145 . 26 ARG HD3 H 3.26 . 1 146 . 26 ARG HE H 7.43 . 1 147 . 27 TYR H H 8.22 . 1 148 . 27 TYR HA H 4.28 . 1 149 . 27 TYR HB2 H 3.29 . 2 150 . 27 TYR HB3 H 3.19 . 2 151 . 27 TYR HD1 H 7 . 1 152 . 27 TYR HD2 H 7 . 1 153 . 27 TYR HE1 H 6.65 . 1 154 . 27 TYR HE2 H 6.65 . 1 155 . 28 ILE H H 8.54 . 1 156 . 28 ILE HA H 3.46 . 1 157 . 28 ILE HB H 1.93 . 1 158 . 28 ILE HG12 H 1.88 . 2 159 . 28 ILE HG13 H 1.09 . 2 160 . 28 ILE HG2 H .99 . 1 161 . 28 ILE HD1 H .95 . 1 162 . 29 ASN H H 7.9 . 1 163 . 29 ASN HA H 4.39 . 1 164 . 29 ASN HB2 H 2.94 . 2 165 . 29 ASN HB3 H 2.81 . 2 166 . 29 ASN HD21 H 7.58 . 2 167 . 29 ASN HD22 H 6.86 . 2 168 . 30 MET H H 7.82 . 1 169 . 30 MET HA H 4.19 . 1 170 . 30 MET HB2 H 2.16 . 1 171 . 30 MET HB3 H 2.16 . 1 172 . 30 MET HG2 H 2.74 . 2 173 . 30 MET HG3 H 2.55 . 2 174 . 31 LEU H H 7.75 . 1 175 . 31 LEU HA H 4.07 . 1 176 . 31 LEU HB2 H 1.65 . 1 177 . 31 LEU HB3 H 1.65 . 1 178 . 31 LEU HG H 1.43 . 1 179 . 31 LEU HD1 H .65 . 2 180 . 31 LEU HD2 H .61 . 2 181 . 32 THR H H 7.73 . 1 182 . 32 THR HA H 4.32 . 1 183 . 32 THR HB H 4.32 . 1 184 . 32 THR HG2 H 1.21 . 1 185 . 33 ARG H H 7.7 . 1 186 . 33 ARG HA H 4.59 . 1 187 . 33 ARG HB2 H 1.84 . 1 188 . 33 ARG HB3 H 1.84 . 1 189 . 33 ARG HG2 H 1.72 . 1 190 . 33 ARG HG3 H 1.72 . 1 191 . 33 ARG HD2 H 3.18 . 1 192 . 33 ARG HD3 H 3.18 . 1 193 . 33 ARG HE H 7.16 . 1 194 . 34 PRO HA H 4.36 . 1 195 . 34 PRO HB2 H 2.23 . 2 196 . 34 PRO HB3 H 1.73 . 2 197 . 34 PRO HG2 H 1.98 . 1 198 . 34 PRO HG3 H 1.98 . 1 199 . 34 PRO HD2 H 3.77 . 2 200 . 34 PRO HD3 H 3.59 . 2 201 . 35 ARG H H 8.32 . 1 202 . 35 ARG HA H 4.19 . 1 203 . 35 ARG HB2 H 1.69 . 1 204 . 35 ARG HB3 H 1.69 . 1 205 . 35 ARG HG2 H 1.53 . 2 206 . 35 ARG HG3 H 1.47 . 2 207 . 35 ARG HD2 H 3.13 . 1 208 . 35 ARG HD3 H 3.13 . 1 209 . 35 ARG HE H 7.14 . 1 210 . 36 TYC HT21 H 7.49 . 1 211 . 36 TYC HT22 H 8.03 . 1 212 . 36 TYC HA H 4.57 . 1 213 . 36 TYC HB1 H 3.09 . 2 214 . 36 TYC HB2 H 2.92 . 2 215 . 36 TYC HD1 H 7.13 . 1 216 . 36 TYC HD2 H 7.13 . 1 217 . 36 TYC HE1 H 6.8 . 1 218 . 36 TYC HE2 H 6.8 . 1 stop_ save_