data_18641 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of PawS derived peptide 11 (PDP-11) ; _BMRB_accession_number 18641 _BMRB_flat_file_name bmr18641.str _Entry_type original _Submission_date 2012-08-06 _Accession_date 2012-08-06 _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 Elliott Alysha G. . 2 Mylne Joshua S. . 3 Rosengren 'K. Johan' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 106 "13C chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-13 update BMRB 'update entry citation' 2013-08-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18643 'PawS Derived Peptide 4 (PDP-4)' 18644 'PawS Derived Peptide 5 (PDP-5)' 18645 'PawS Derived Peptide 7 (PDP-7)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Evolutionary Origins of a Bioactive Peptide Buried within Preproalbumin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24681618 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Elliott Alysha G. . 2 Delay Christina . . 3 Liu Huanle . . 4 Phua Zaiyang . . 5 Rosengren 'K. Johan' . . 6 Benfield Aurelie H. . 7 Panero Jose L. . 8 Colgrave Michelle L. . 9 Jayasena Achala S. . 10 Dunse Kerry M. . 11 Anderson Marilyn A. . 12 Schilling Edward E. . 13 Ortiz-Barrientos Daniel . . 14 Craik David J. . 15 Mylne Joshua S. . stop_ _Journal_abbreviation 'Plant Cell' _Journal_name_full 'The Plant cell' _Journal_volume 26 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 981 _Page_last 995 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PawS derived peptide 11 (PDP-11)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PawS derived peptide 11 (PDP-11)' $PDP-11 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_PDP-11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDP-11 _Molecular_mass 1868.173 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence GCWPVPYPPFFDCKPN loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 TRP 4 PRO 5 VAL 6 PRO 7 TYR 8 PRO 9 PRO 10 PHE 11 PHE 12 ASP 13 CYS 14 LYS 15 PRO 16 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2LWQ "Nmr Solution Structure Of Paws Derived Peptide 11 (pdp-11)" 100.00 16 100.00 100.00 5.05e-02 GB AFQ93667 "preproalbumin PawS1 [Galinsoga quadriradiata]" 100.00 253 100.00 100.00 4.92e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $PDP-11 'Shaggy Soldier' 183030 Eukaryota Viridiplantae Galinsoga quadriradiata Gq_PawS1 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 _Details $PDP-11 'chemical synthesis' . . . . . 'Produced by solid phase peptide synthesis.' 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 $PDP-11 4 mg/mL 'natural abundance' DMSO 10 % 'natural abundance' H2O 80 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDP-11 4 mg/mL 'natural abundance' DMSO 10 % 'natural abundance' D2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_ECOSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ECOSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5.0 . pH pressure 1 . atm temperature 288 . K 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 C 13 'methyl carbon' ppm 0.00 internal direct . . . 0.251449530 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 1H-1H TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PawS derived peptide 11 (PDP-11)' _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 GLY HA2 H 4.038 0.000 . 2 1 1 GLY HA3 H 4.038 0.000 . 3 1 1 GLY CA C 42.973 0.000 . 4 2 2 CYS H H 8.778 0.000 . 5 2 2 CYS HA H 5.582 0.000 . 6 2 2 CYS HB2 H 2.951 0.000 . 7 2 2 CYS HB3 H 2.693 0.000 . 8 2 2 CYS CA C 56.041 0.000 . 9 2 2 CYS CB C 48.336 0.000 . 10 3 3 TRP H H 8.959 0.000 . 11 3 3 TRP HA H 5.326 0.000 . 12 3 3 TRP HB2 H 3.494 0.000 . 13 3 3 TRP HB3 H 3.304 0.000 . 14 3 3 TRP HD1 H 7.149 0.000 . 15 3 3 TRP HE1 H 10.216 0.000 . 16 3 3 TRP HE3 H 7.423 0.000 . 17 3 3 TRP HZ2 H 7.372 0.000 . 18 3 3 TRP HZ3 H 7.058 0.000 . 19 3 3 TRP HH2 H 6.940 0.000 . 20 3 3 TRP CA C 54.975 0.000 . 21 3 3 TRP CB C 29.312 0.038 . 22 4 4 PRO HA H 4.957 0.000 . 23 4 4 PRO HB2 H 2.331 0.000 . 24 4 4 PRO HB3 H 1.887 0.000 . 25 4 4 PRO HG2 H 2.185 0.000 . 26 4 4 PRO HG3 H 2.083 0.000 . 27 4 4 PRO HD2 H 3.957 0.000 . 28 4 4 PRO HD3 H 3.957 0.000 . 29 4 4 PRO CA C 62.301 0.000 . 30 4 4 PRO CB C 32.381 0.000 . 31 4 4 PRO CG C 27.462 0.000 . 32 4 4 PRO CD C 50.744 0.000 . 33 5 5 VAL H H 7.375 0.000 . 34 5 5 VAL HA H 4.746 0.000 . 35 5 5 VAL HB H 1.553 0.000 . 36 5 5 VAL HG1 H 0.988 0.000 . 37 5 5 VAL HG2 H 0.132 0.000 . 38 5 5 VAL CA C 57.864 0.000 . 39 5 5 VAL CB C 34.032 0.000 . 40 5 5 VAL CG1 C 23.649 0.000 . 41 5 5 VAL CG2 C 16.838 0.000 . 42 6 6 PRO HA H 4.711 0.000 . 43 6 6 PRO HB2 H 2.223 0.000 . 44 6 6 PRO HB3 H 2.126 0.000 . 45 6 6 PRO HG2 H 2.117 0.000 . 46 6 6 PRO HG3 H 1.965 0.000 . 47 6 6 PRO HD2 H 3.688 0.000 . 48 6 6 PRO HD3 H 3.507 0.000 . 49 6 6 PRO CA C 63.677 0.000 . 50 6 6 PRO CB C 30.695 0.000 . 51 6 6 PRO CG C 26.808 0.000 . 52 6 6 PRO CD C 50.159 0.000 . 53 7 7 TYR H H 6.440 0.000 . 54 7 7 TYR HA H 4.963 0.000 . 55 7 7 TYR HB2 H 2.954 0.000 . 56 7 7 TYR HB3 H 2.954 0.000 . 57 7 7 TYR HD1 H 6.955 0.000 . 58 7 7 TYR HD2 H 6.955 0.000 . 59 7 7 TYR HE1 H 6.804 0.000 . 60 7 7 TYR HE2 H 6.804 0.000 . 61 7 7 TYR CA C 52.361 0.000 . 62 7 7 TYR CB C 37.102 0.000 . 63 8 8 PRO HA H 2.761 0.000 . 64 8 8 PRO HB2 H 2.062 0.000 . 65 8 8 PRO HB3 H 1.631 0.000 . 66 8 8 PRO HG2 H 1.949 0.000 . 67 8 8 PRO HG3 H 1.949 0.000 . 68 8 8 PRO HD2 H 3.714 0.000 . 69 8 8 PRO HD3 H 3.644 0.000 . 70 8 8 PRO CA C 61.476 0.000 . 71 8 8 PRO CB C 30.351 0.000 . 72 8 8 PRO CG C 27.221 0.000 . 73 8 8 PRO CD C 49.815 0.000 . 74 9 9 PRO HA H 4.335 0.000 . 75 9 9 PRO HB2 H 2.458 0.000 . 76 9 9 PRO HB3 H 1.977 0.000 . 77 9 9 PRO HG2 H 1.802 0.000 . 78 9 9 PRO HG3 H 1.247 0.000 . 79 9 9 PRO HD2 H 3.395 0.000 . 80 9 9 PRO HD3 H 3.251 0.000 . 81 9 9 PRO CA C 64.537 0.000 . 82 9 9 PRO CB C 32.484 0.000 . 83 9 9 PRO CG C 24.182 0.000 . 84 9 9 PRO CD C 49.196 0.000 . 85 10 10 PHE H H 9.095 0.000 . 86 10 10 PHE HA H 4.444 0.000 . 87 10 10 PHE HB2 H 3.546 0.000 . 88 10 10 PHE HB3 H 3.357 0.000 . 89 10 10 PHE HD1 H 7.119 0.000 . 90 10 10 PHE HD2 H 7.119 0.000 . 91 10 10 PHE HE1 H 7.286 0.000 . 92 10 10 PHE HE2 H 7.286 0.000 . 93 10 10 PHE HZ H 7.333 0.000 . 94 10 10 PHE CA C 60.616 0.000 . 95 10 10 PHE CB C 34.440 0.000 . 96 11 11 PHE H H 7.082 0.000 . 97 11 11 PHE HA H 5.303 0.000 . 98 11 11 PHE HB2 H 2.927 0.000 . 99 11 11 PHE HB3 H 2.670 0.000 . 100 11 11 PHE HD1 H 7.031 0.000 . 101 11 11 PHE HD2 H 7.031 0.000 . 102 11 11 PHE HE1 H 7.283 0.000 . 103 11 11 PHE HE2 H 7.283 0.000 . 104 11 11 PHE CA C 56.213 0.000 . 105 11 11 PHE CB C 42.285 0.022 . 106 12 12 ASP H H 8.693 0.000 . 107 12 12 ASP HA H 4.617 0.000 . 108 12 12 ASP HB2 H 2.216 0.000 . 109 12 12 ASP HB3 H 2.166 0.000 . 110 12 12 ASP CA C 53.152 0.000 . 111 12 12 ASP CB C 40.705 0.000 . 112 13 13 CYS H H 8.253 0.000 . 113 13 13 CYS HA H 5.114 0.000 . 114 13 13 CYS HB2 H 2.894 0.000 . 115 13 13 CYS HB3 H 2.894 0.000 . 116 13 13 CYS CA C 55.112 0.000 . 117 13 13 CYS CB C 47.820 0.000 . 118 14 14 LYS H H 8.606 0.000 . 119 14 14 LYS HA H 4.894 0.000 . 120 14 14 LYS HB2 H 2.058 0.000 . 121 14 14 LYS HB3 H 2.058 0.000 . 122 14 14 LYS HG2 H 1.664 0.000 . 123 14 14 LYS HG3 H 1.664 0.000 . 124 14 14 LYS HD2 H 1.816 0.000 . 125 14 14 LYS HD3 H 1.816 0.000 . 126 14 14 LYS HE2 H 3.050 0.000 . 127 14 14 LYS HE3 H 3.050 0.000 . 128 14 14 LYS HZ H 7.587 0.000 . 129 14 14 LYS CA C 53.805 0.000 . 130 14 14 LYS CB C 34.135 0.000 . 131 14 14 LYS CG C 24.344 0.000 . 132 14 14 LYS CD C 29.147 0.000 . 133 14 14 LYS CE C 41.756 0.000 . 134 15 15 PRO HA H 4.502 0.000 . 135 15 15 PRO HB2 H 2.345 0.000 . 136 15 15 PRO HB3 H 2.006 0.000 . 137 15 15 PRO HG2 H 2.090 0.000 . 138 15 15 PRO HG3 H 2.043 0.000 . 139 15 15 PRO HD2 H 3.893 0.000 . 140 15 15 PRO HD3 H 3.764 0.000 . 141 15 15 PRO CA C 63.196 0.000 . 142 15 15 PRO CB C 31.830 0.000 . 143 15 15 PRO CG C 27.221 0.000 . 144 15 15 PRO CD C 50.710 0.000 . 145 16 16 ASN H H 8.418 0.000 . 146 16 16 ASN HA H 4.619 0.000 . 147 16 16 ASN HB2 H 2.877 0.000 . 148 16 16 ASN HB3 H 2.820 0.000 . 149 16 16 ASN HD21 H 7.024 0.000 . 150 16 16 ASN HD22 H 7.695 0.000 . 151 16 16 ASN CA C 51.088 0.000 . 152 16 16 ASN CB C 38.846 0.000 . stop_ save_