data_26066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of PawS Derived Peptide 20 (PDP-20) ; _BMRB_accession_number 26066 _BMRB_flat_file_name bmr26066.str _Entry_type original _Submission_date 2016-07-26 _Accession_date 2016-07-26 _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 Franke Bastian . . 2 Jayasena Achala S. . 3 Fisher Mark F. . 4 Swedberg Joakim E. . 5 Taylor Nicolas L. . 6 Mylne Joshua S. . 7 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" 87 "13C chemical shifts" 39 "15N chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-01 update BMRB 'update entry citation' 2016-09-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26064 'PawS Derived Peptide 22 (PDP-22)' 26065 'PawS Derived Peptide 21 (PDP-21)' stop_ _Original_release_date 2016-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Diverse cyclic seed peptides in the Mexican zinnia (Zinnia haageana) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27352920 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Franke Bastian . . 2 Jayasena Achala S. . 3 Fisher Mark F. . 4 Swedberg Joakim E. . 5 Taylor Nicolas L. . 6 Mylne Joshua S. . 7 Rosengren 'K. Johan' . . stop_ _Journal_abbreviation Biopolymers _Journal_volume 106 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 806 _Page_last 817 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PawS Derived Peptide 20 (PDP-20)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PawS Derived Peptide 20 (PDP-20)' $PawS_Derived_Peptide_20_(PDP-20) 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_PawS_Derived_Peptide_20_(PDP-20) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PawS_Derived_Peptide_20_(PDP-20) _Molecular_mass 1671.919 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; GICFKDPFGSTLCAPD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ILE 3 3 CYS 4 4 PHE 5 5 LYS 6 6 ASP 7 7 PRO 8 8 PHE 9 9 GLY 10 10 SER 11 11 THR 12 12 LEU 13 13 CYS 14 14 ALA 15 15 PRO 16 16 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PawS_Derived_Peptide_20_(PDP-20) eudicots 1525732 Eukaryota Viridiplantae Zinnia haageana 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 $PawS_Derived_Peptide_20_(PDP-20) 'chemical synthesis' . . . . . 'Assembled by Fmoc solid phase peptide synthesis and cyclised by native chemical ligation.' 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 $PawS_Derived_Peptide_20_(PDP-20) 1.8 mg/mL 'natural abundance' H2O 90 % '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 $PawS_Derived_Peptide_20_(PDP-20) 1.8 mg/mL 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 'peak picking' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Equipped with a cryoprobe.' 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_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 pH 4 . pH pressure 1 . atm temperature 283 . 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 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-1H NOESY' '2D 1H-13C HSQC' '2D 1H-15N 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 20 (PDP-20)' _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 4.170 0.002 . 2 1 1 GLY HA3 H 3.708 0.002 . 3 1 1 GLY H H 8.328 0.000 . 4 1 1 GLY CA C 45.133 0.000 . 5 1 1 GLY N N 107.671 0.000 . 6 2 2 ILE H H 7.413 0.000 . 7 2 2 ILE HA H 4.131 0.003 . 8 2 2 ILE HB H 1.965 0.000 . 9 2 2 ILE HG12 H 1.352 0.000 . 10 2 2 ILE HG13 H 1.078 0.000 . 11 2 2 ILE HG2 H 0.866 0.000 . 12 2 2 ILE HD1 H 0.789 0.000 . 13 2 2 ILE CA C 60.837 0.000 . 14 2 2 ILE CB C 36.534 0.000 . 15 2 2 ILE N N 121.057 0.000 . 16 3 3 CYS H H 8.642 0.001 . 17 3 3 CYS HA H 5.648 0.003 . 18 3 3 CYS HB2 H 2.633 0.001 . 19 3 3 CYS HB3 H 3.047 0.002 . 20 3 3 CYS CA C 55.624 0.000 . 21 3 3 CYS CB C 47.273 0.000 . 22 3 3 CYS N N 126.411 0.000 . 23 4 4 PHE H H 8.979 0.000 . 24 4 4 PHE HA H 4.857 0.004 . 25 4 4 PHE HB2 H 3.063 0.000 . 26 4 4 PHE HB3 H 3.063 0.000 . 27 4 4 PHE HD1 H 7.089 0.000 . 28 4 4 PHE HD2 H 7.089 0.000 . 29 4 4 PHE HE1 H 7.240 0.000 . 30 4 4 PHE HE2 H 7.240 0.000 . 31 4 4 PHE CA C 55.968 0.000 . 32 4 4 PHE CB C 41.208 0.000 . 33 4 4 PHE N N 121.069 0.000 . 34 5 5 LYS H H 8.420 0.000 . 35 5 5 LYS HA H 4.897 0.000 . 36 5 5 LYS HB2 H 1.534 0.002 . 37 5 5 LYS HB3 H 1.648 0.004 . 38 5 5 LYS HG2 H 1.321 0.000 . 39 5 5 LYS HG3 H 1.321 0.000 . 40 5 5 LYS HD2 H 1.350 0.002 . 41 5 5 LYS HD3 H 1.350 0.002 . 42 5 5 LYS HE2 H 2.904 0.003 . 43 5 5 LYS HE3 H 2.904 0.003 . 44 5 5 LYS CA C 54.575 0.000 . 45 5 5 LYS CB C 33.685 0.000 . 46 5 5 LYS CG C 24.609 0.000 . 47 5 5 LYS CD C 28.960 0.000 . 48 5 5 LYS CE C 41.712 0.000 . 49 5 5 LYS N N 119.330 0.000 . 50 6 6 ASP H H 8.765 0.000 . 51 6 6 ASP HA H 4.758 0.000 . 52 6 6 ASP HB2 H 2.695 0.001 . 53 6 6 ASP HB3 H 3.342 0.004 . 54 6 6 ASP CA C 52.408 0.000 . 55 6 6 ASP CB C 40.585 0.000 . 56 6 6 ASP N N 127.302 0.000 . 57 7 7 PRO HA H 4.216 0.000 . 58 7 7 PRO HB2 H 1.012 0.000 . 59 7 7 PRO HB3 H 2.142 0.001 . 60 7 7 PRO HG2 H 1.844 0.001 . 61 7 7 PRO HG3 H 1.844 0.001 . 62 7 7 PRO HD2 H 3.487 0.001 . 63 7 7 PRO HD3 H 3.854 0.001 . 64 7 7 PRO CA C 64.682 0.000 . 65 7 7 PRO CB C 31.496 0.000 . 66 7 7 PRO CG C 27.513 0.000 . 67 7 7 PRO CD C 51.430 0.000 . 68 8 8 PHE H H 7.905 0.001 . 69 8 8 PHE HA H 4.623 0.000 . 70 8 8 PHE HB2 H 3.039 0.010 . 71 8 8 PHE HB3 H 3.424 0.001 . 72 8 8 PHE HD1 H 7.256 0.001 . 73 8 8 PHE HD2 H 7.256 0.001 . 74 8 8 PHE HE1 H 7.339 0.000 . 75 8 8 PHE HE2 H 7.339 0.000 . 76 8 8 PHE CA C 56.595 0.000 . 77 8 8 PHE CB C 38.495 0.000 . 78 8 8 PHE N N 115.531 0.000 . 79 9 9 GLY H H 8.126 0.002 . 80 9 9 GLY HA2 H 4.326 0.002 . 81 9 9 GLY HA3 H 3.634 0.003 . 82 9 9 GLY CA C 45.233 0.000 . 83 9 9 GLY N N 108.059 0.000 . 84 10 10 SER H H 8.422 0.001 . 85 10 10 SER HA H 4.581 0.000 . 86 10 10 SER HB2 H 3.798 0.000 . 87 10 10 SER HB3 H 3.798 0.000 . 88 10 10 SER CA C 58.095 0.000 . 89 11 11 THR H H 8.620 0.000 . 90 11 11 THR HA H 4.590 0.000 . 91 11 11 THR HB H 3.937 0.002 . 92 11 11 THR HG2 H 1.029 0.004 . 93 11 11 THR CA C 62.893 0.000 . 94 11 11 THR CB C 69.249 0.000 . 95 11 11 THR N N 119.831 0.000 . 96 12 12 LEU H H 8.771 0.000 . 97 12 12 LEU HA H 4.531 0.002 . 98 12 12 LEU HB2 H 1.203 0.000 . 99 12 12 LEU HB3 H 1.326 0.003 . 100 12 12 LEU HG H 1.410 0.005 . 101 12 12 LEU HD1 H 0.897 0.001 . 102 12 12 LEU HD2 H 0.830 0.002 . 103 12 12 LEU CA C 53.760 0.000 . 104 12 12 LEU CB C 43.804 0.000 . 105 12 12 LEU CG C 27.198 0.000 . 106 12 12 LEU CD1 C 24.931 0.000 . 107 12 12 LEU CD2 C 23.737 0.000 . 108 12 12 LEU N N 130.204 0.000 . 109 13 13 CYS H H 8.621 0.000 . 110 13 13 CYS HA H 5.178 0.002 . 111 13 13 CYS HB2 H 2.703 0.004 . 112 13 13 CYS HB3 H 2.870 0.004 . 113 13 13 CYS CA C 55.296 0.000 . 114 13 13 CYS CB C 46.925 0.000 . 115 13 13 CYS N N 120.436 0.000 . 116 14 14 ALA H H 8.455 0.000 . 117 14 14 ALA HA H 4.769 0.001 . 118 14 14 ALA HB H 1.649 0.002 . 119 14 14 ALA CA C 50.529 0.000 . 120 14 14 ALA CB C 18.784 0.000 . 121 14 14 ALA N N 121.212 0.000 . 122 15 15 PRO HA H 4.321 0.000 . 123 15 15 PRO HB2 H 1.918 0.000 . 124 15 15 PRO HB3 H 2.390 0.003 . 125 15 15 PRO HG2 H 2.011 0.001 . 126 15 15 PRO HG3 H 2.117 0.001 . 127 15 15 PRO HD2 H 3.801 0.001 . 128 15 15 PRO HD3 H 3.885 0.001 . 129 15 15 PRO CA C 64.922 0.000 . 130 15 15 PRO CB C 31.631 0.040 . 131 15 15 PRO CG C 27.544 0.002 . 132 15 15 PRO CD C 50.857 0.000 . 133 16 16 ASP H H 7.711 0.004 . 134 16 16 ASP HA H 4.504 0.006 . 135 16 16 ASP HB2 H 2.819 0.002 . 136 16 16 ASP HB3 H 3.155 0.005 . 137 16 16 ASP CA C 53.321 0.000 . 138 16 16 ASP CB C 39.565 0.000 . 139 16 16 ASP N N 112.595 0.000 . stop_ save_