data_18865 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ovine Doppel Signal peptide (1-30) ; _BMRB_accession_number 18865 _BMRB_flat_file_name bmr18865.str _Entry_type original _Submission_date 2012-11-28 _Accession_date 2012-11-28 _Entry_origination author _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 Pimenta Jorge . . 2 Viegas Aldino . . 3 Sardinha Joao . . 4 Santos Ana . . 5 Cantante Catia . . 6 Dias Fernando MV . 7 Soares Rui . . 8 Cabrita Eurico J. . 9 Fontes Carlos MGA . 10 Prates Jose AM . 11 Pereira Rosa MLN . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 184 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-14 original author . stop_ _Original_release_date 2013-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure and SRP54M predicted interaction of the N-terminal sequence (1-30) of the ovine Doppel protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23973967 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pimenta Jorge . . 2 Viegas Aldino . . 3 Sardinha Joao . . 4 Martins Ivo C. . 5 Cabrita Eurico J. . 6 Fontes Carlos M.G.A. . 7 Prates Jose A. . 8 Pereira Rosa M.L.N. . stop_ _Journal_abbreviation Peptides _Journal_volume 49 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 32 _Page_last 40 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name OvDpl(1-30) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OvDpl(1-30) $OvDpl(1-30) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OvDpl(1-30) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OvDpl(1-30) _Molecular_mass 3321.144 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; MRKHLGGCWLAIVCVLLFSQ LSSVKARGIK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 LYS 4 HIS 5 LEU 6 GLY 7 GLY 8 CYS 9 TRP 10 LEU 11 ALA 12 ILE 13 VAL 14 CYS 15 VAL 16 LEU 17 LEU 18 PHE 19 SER 20 GLN 21 LEU 22 SER 23 SER 24 VAL 25 LYS 26 ALA 27 ARG 28 GLY 29 ILE 30 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 2M1J "Ovine Doppel Signal Peptide (1-30)" 100.00 30 100.00 100.00 4.98e-11 EMBL CAC22340 "prion protein-like protein, doppel [Ovis aries]" 100.00 178 100.00 100.00 1.09e-10 GB AAK08630 "prion-like protein doppel [Ovis aries]" 100.00 178 100.00 100.00 1.09e-10 GB AAK77164 "doppel protein [Ovis aries]" 100.00 178 100.00 100.00 1.09e-10 GB AAO44923 "prion-like protein doppel [Capra hircus]" 100.00 178 100.00 100.00 1.09e-10 GB ABN79633 "prion-like protein doppel [Ammotragus lervia]" 100.00 178 100.00 100.00 1.03e-10 GB ABN79636 "prion-like protein doppel [Tragelaphus oryx]" 100.00 178 100.00 100.00 1.06e-10 REF NP_001009261 "prion-like protein doppel precursor [Ovis aries]" 100.00 178 100.00 100.00 1.09e-10 REF XP_004276488 "PREDICTED: prion-like protein doppel [Orcinus orca]" 100.00 178 100.00 100.00 5.11e-11 REF XP_004324935 "PREDICTED: prion-like protein doppel-like [Tursiops truncatus]" 100.00 178 100.00 100.00 9.28e-11 REF XP_005688215 "PREDICTED: prion-like protein doppel [Capra hircus]" 100.00 178 100.00 100.00 1.11e-10 REF XP_005974367 "PREDICTED: prion-like protein doppel [Pantholops hodgsonii]" 100.00 178 100.00 100.00 1.09e-10 SP Q9GJY2 "RecName: Full=Prion-like protein doppel; AltName: Full=PrPLP; Flags: Precursor" 100.00 178 100.00 100.00 1.09e-10 TPE CAL59571 "TPA: doppel protein Dpl [Tursiops truncatus]" 100.00 178 100.00 100.00 9.28e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $OvDpl(1-30) sheep 9940 Eukaryota Metazoa Ovis aries 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 $OvDpl(1-30) 'chemical synthesis' . . . . N/A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DHPC 100 mM 'natural abundance' $OvDpl(1-30) 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 318 . K pH 3.5 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name OvDpl(1-30) _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 1 MET HA H 4.275 0.020 1 2 1 1 MET HB2 H 2.298 0.020 1 3 1 1 MET HB3 H 2.298 0.020 1 4 1 1 MET HG2 H 2.723 0.020 1 5 1 1 MET HG3 H 2.723 0.020 1 6 2 2 ARG H H 8.772 0.020 1 7 2 2 ARG HA H 4.502 0.020 1 8 2 2 ARG HB2 H 1.877 0.020 1 9 2 2 ARG HB3 H 1.939 0.020 1 10 2 2 ARG HG2 H 1.767 0.020 1 11 2 2 ARG HG3 H 1.767 0.020 1 12 2 2 ARG HD2 H 3.329 0.020 1 13 2 2 ARG HD3 H 3.329 0.020 1 14 2 2 ARG HE H 7.374 0.020 1 15 3 3 LYS H H 8.381 0.020 1 16 3 3 LYS HA H 4.376 0.020 1 17 3 3 LYS HB2 H 1.798 0.020 1 18 3 3 LYS HB3 H 1.798 0.020 1 19 3 3 LYS HG2 H 1.485 0.020 1 20 3 3 LYS HG3 H 1.485 0.020 1 21 3 3 LYS HD2 H 1.548 0.020 1 22 3 3 LYS HD3 H 1.548 0.020 1 23 3 3 LYS HE2 H 3.095 0.020 1 24 3 3 LYS HE3 H 3.095 0.020 1 25 4 4 HIS H H 8.521 0.020 1 26 4 4 HIS HA H 4.861 0.020 1 27 4 4 HIS HB2 H 3.297 0.020 1 28 4 4 HIS HB3 H 3.385 0.020 1 29 4 4 HIS HD2 H 7.411 0.020 1 30 4 4 HIS HE2 H 8.756 0.020 1 31 5 5 LEU H H 8.459 0.020 1 32 5 5 LEU HA H 4.502 0.020 1 33 5 5 LEU HB2 H 1.736 0.020 1 34 5 5 LEU HB3 H 1.736 0.020 1 35 5 5 LEU HG H 1.659 0.020 1 36 5 5 LEU HD1 H 0.923 0.020 1 37 5 5 LEU HD2 H 0.877 0.020 1 38 6 6 GLY H H 8.393 0.020 1 39 6 6 GLY HA2 H 4.156 0.020 1 40 6 6 GLY HA3 H 4.251 0.020 1 41 7 7 GLY H H 8.631 0.020 1 42 7 7 GLY HA2 H 4.017 0.020 1 43 7 7 GLY HA3 H 4.173 0.020 1 44 8 8 CYS H H 8.819 0.020 1 45 8 8 CYS HA H 4.518 0.020 1 46 8 8 CYS HB2 H 2.985 0.020 1 47 8 8 CYS HB3 H 3.048 0.020 1 48 9 9 TRP H H 8.130 0.020 1 49 9 9 TRP HA H 4.440 0.020 1 50 9 9 TRP HB2 H 3.376 0.020 1 51 9 9 TRP HB3 H 3.423 0.020 1 52 9 9 TRP HD1 H 7.506 0.020 1 53 9 9 TRP HE1 H 10.243 0.020 1 54 9 9 TRP HE3 H 7.115 0.020 1 55 9 9 TRP HZ2 H 7.111 0.020 1 56 9 9 TRP HZ3 H 7.504 0.020 1 57 9 9 TRP HH2 H 6.957 0.020 1 58 10 10 LEU H H 7.752 0.020 1 59 10 10 LEU HA H 4.017 0.020 1 60 10 10 LEU HB2 H 1.640 0.020 1 61 10 10 LEU HB3 H 1.767 0.020 1 62 10 10 LEU HG H 1.559 0.020 1 63 10 10 LEU HD1 H 0.981 0.020 1 64 11 11 ALA H H 7.864 0.020 1 65 11 11 ALA HA H 3.970 0.020 1 66 11 11 ALA HB H 1.465 0.020 1 67 12 12 ILE H H 7.995 0.020 1 68 12 12 ILE HA H 3.642 0.020 1 69 12 12 ILE HB H 2.166 0.020 1 70 12 12 ILE HG12 H 1.783 0.020 1 71 12 12 ILE HG13 H 1.088 0.020 1 72 12 12 ILE HG2 H 0.985 0.020 1 73 12 12 ILE HD1 H 0.730 0.020 1 74 13 13 VAL H H 8.256 0.020 1 75 13 13 VAL HA H 3.623 0.020 1 76 13 13 VAL HB H 2.356 0.020 1 77 13 13 VAL HG1 H 1.017 0.020 1 78 13 13 VAL HG2 H 1.095 0.020 1 79 14 14 CYS H H 8.302 0.020 1 80 14 14 CYS HA H 4.080 0.020 1 81 14 14 CYS HB2 H 2.594 0.020 1 82 14 14 CYS HB3 H 2.673 0.020 1 83 14 14 CYS HG H 3.238 0.020 1 84 15 15 VAL H H 8.239 0.020 1 85 15 15 VAL HA H 3.767 0.020 1 86 15 15 VAL HB H 2.359 0.020 1 87 15 15 VAL HG1 H 1.174 0.020 1 88 15 15 VAL HG2 H 1.064 0.020 1 89 16 16 LEU H H 8.379 0.020 1 90 16 16 LEU HA H 4.173 0.020 1 91 16 16 LEU HB2 H 1.971 0.020 1 92 16 16 LEU HB3 H 2.049 0.020 1 93 16 16 LEU HG H 1.669 0.020 1 94 16 16 LEU HD1 H 0.970 0.020 1 95 17 17 LEU H H 8.568 0.020 1 96 17 17 LEU HA H 4.157 0.020 1 97 17 17 LEU HB2 H 1.880 0.020 1 98 17 17 LEU HB3 H 1.880 0.020 1 99 17 17 LEU HG H 1.605 0.020 1 100 17 17 LEU HD1 H 0.923 0.020 1 101 17 17 LEU HD2 H 0.890 0.020 1 102 18 18 PHE H H 8.632 0.020 1 103 18 18 PHE HA H 4.361 0.020 1 104 18 18 PHE HB2 H 3.313 0.020 1 105 18 18 PHE HB3 H 3.313 0.020 1 106 18 18 PHE HD1 H 7.302 0.020 1 107 18 18 PHE HD2 H 7.302 0.020 1 108 18 18 PHE HE1 H 7.255 0.020 1 109 18 18 PHE HE2 H 7.255 0.020 1 110 18 18 PHE HZ H 6.998 0.020 1 111 19 19 SER H H 8.427 0.020 1 112 19 19 SER HA H 4.298 0.020 1 113 19 19 SER HB2 H 4.079 0.020 1 114 19 19 SER HB3 H 4.173 0.020 1 115 20 20 GLN H H 7.974 0.020 1 116 20 20 GLN HA H 4.407 0.020 1 117 20 20 GLN HB2 H 2.249 0.020 1 118 20 20 GLN HB3 H 2.370 0.020 1 119 20 20 GLN HG2 H 2.459 0.020 1 120 20 20 GLN HG3 H 2.605 0.020 1 121 20 20 GLN HE21 H 6.876 0.020 1 122 20 20 GLN HE22 H 7.342 0.020 1 123 21 21 LEU H H 8.125 0.020 1 124 21 21 LEU HA H 4.297 0.020 1 125 21 21 LEU HB2 H 1.908 0.020 1 126 21 21 LEU HB3 H 1.965 0.020 1 127 21 21 LEU HG H 1.695 0.020 1 128 21 21 LEU HD2 H 0.969 0.020 1 129 22 22 SER H H 8.130 0.020 1 130 22 22 SER HA H 4.340 0.020 1 131 22 22 SER HB2 H 3.930 0.020 1 132 22 22 SER HB3 H 4.024 0.020 1 133 23 23 SER H H 7.952 0.020 1 134 23 23 SER HA H 4.533 0.020 1 135 23 23 SER HB2 H 4.080 0.020 1 136 23 23 SER HB3 H 4.111 0.020 1 137 24 24 VAL H H 7.849 0.020 1 138 24 24 VAL HA H 4.079 0.020 1 139 24 24 VAL HB H 2.314 0.020 1 140 24 24 VAL HG1 H 1.127 0.020 1 141 24 24 VAL HG2 H 1.066 0.020 1 142 25 25 LYS H H 8.115 0.020 1 143 25 25 LYS HA H 4.345 0.020 1 144 25 25 LYS HB2 H 1.922 0.020 1 145 25 25 LYS HB3 H 2.000 0.020 1 146 25 25 LYS HG2 H 1.565 0.020 1 147 25 25 LYS HG3 H 1.611 0.020 1 148 25 25 LYS HD3 H 1.810 0.020 1 149 25 25 LYS HE2 H 3.127 0.020 1 150 25 25 LYS HE3 H 3.127 0.020 1 151 25 25 LYS HZ H 7.608 0.020 1 152 26 26 ALA H H 8.052 0.020 1 153 26 26 ALA HA H 4.407 0.020 1 154 26 26 ALA HB H 1.563 0.020 1 155 27 27 ARG H H 8.053 0.020 1 156 27 27 ARG HA H 4.438 0.020 1 157 27 27 ARG HB2 H 1.862 0.020 1 158 27 27 ARG HB3 H 1.814 0.020 1 159 27 27 ARG HG2 H 1.956 0.020 1 160 27 27 ARG HG3 H 2.049 0.020 1 161 27 27 ARG HD2 H 3.344 0.020 1 162 27 27 ARG HD3 H 3.344 0.020 1 163 27 27 ARG HE H 7.334 0.020 1 164 28 28 GLY H H 8.255 0.020 1 165 28 28 GLY HA2 H 4.079 0.020 1 166 28 28 GLY HA3 H 4.437 0.020 1 167 29 29 ILE H H 7.863 0.020 1 168 29 29 ILE HA H 4.316 0.020 1 169 29 29 ILE HB H 2.000 0.020 1 170 29 29 ILE HG12 H 1.595 0.020 1 171 29 29 ILE HG13 H 1.297 0.020 1 172 29 29 ILE HG2 H 1.048 0.020 1 173 29 29 ILE HD1 H 0.985 0.020 1 174 30 30 LYS H H 8.298 0.020 1 175 30 30 LYS HA H 4.454 0.020 1 176 30 30 LYS HB2 H 1.904 0.020 1 177 30 30 LYS HB3 H 1.999 0.020 1 178 30 30 LYS HG2 H 1.544 0.020 1 179 30 30 LYS HG3 H 1.590 0.020 1 180 30 30 LYS HD2 H 1.810 0.020 1 181 30 30 LYS HD3 H 1.810 0.020 1 182 30 30 LYS HE2 H 3.130 0.020 1 183 30 30 LYS HE3 H 3.130 0.020 1 184 30 30 LYS HZ H 7.611 0.020 1 stop_ save_