data_26064 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of PawS Derived Peptide 22 (PDP-22) ; _BMRB_accession_number 26064 _BMRB_flat_file_name bmr26064.str _Entry_type original _Submission_date 2016-07-17 _Accession_date 2016-07-17 _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" 90 "13C chemical shifts" 43 "15N chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-01 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26065 'PawS Derived Peptide 21 (PDP-21)' 26066 'PawS Derived Peptide 20 (PDP-20)' stop_ _Original_release_date 2016-08-16 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 22 (PDP-22)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $PawS_Derived_Peptide_22_(PDP-22) 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_22_(PDP-22) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PawS_Derived_Peptide_22_(PDP-22) _Molecular_mass 1721.035 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; GPCFPMGPWGPFCIPD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 CYS 4 4 PHE 5 5 PRO 6 6 MET 7 7 GLY 8 8 PRO 9 9 TRP 10 10 GLY 11 11 PRO 12 12 PHE 13 13 CYS 14 14 ILE 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_22_(PDP-22) 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_22_(PDP-22) 'chemical synthesis' . . . . . 'Assembled by Fmoc solid phase peptide synthesis and cyclised through 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_22_(PDP-22) 2 mg/mL '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 ccpnmr . . 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 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_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'deuterated methanol (CD3OD)' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pressure 1 . atm temperature 298 . 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 methanol H 1 'methyl protons' ppm 3.31 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 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 4.539 0.000 . 2 1 1 GLY HA3 H 3.508 0.000 . 3 1 1 GLY H H 8.268 0.000 . 4 1 1 GLY CA C 47.046 0.000 . 5 1 1 GLY N N 105.766 0.000 . 6 2 2 PRO HA H 4.451 0.000 . 7 2 2 PRO HB2 H 2.099 0.000 . 8 2 2 PRO HB3 H 1.640 0.000 . 9 2 2 PRO HG2 H 1.982 0.000 . 10 2 2 PRO HG3 H 1.982 0.000 . 11 2 2 PRO HD2 H 3.539 0.001 . 12 2 2 PRO HD3 H 3.539 0.001 . 13 2 2 PRO CA C 64.967 0.000 . 14 2 2 PRO CB C 35.296 0.001 . 15 2 2 PRO CG C 29.631 0.000 . 16 2 2 PRO CD C 51.941 0.000 . 17 3 3 CYS H H 8.059 0.000 . 18 3 3 CYS HA H 5.277 0.000 . 19 3 3 CYS HB2 H 2.802 0.003 . 20 3 3 CYS HB3 H 2.710 0.000 . 21 3 3 CYS CA C 58.401 0.000 . 22 3 3 CYS CB C 50.505 0.000 . 23 3 3 CYS N N 114.059 0.000 . 24 4 4 PHE H H 9.066 0.001 . 25 4 4 PHE HA H 4.900 0.000 . 26 4 4 PHE HB2 H 2.639 0.001 . 27 4 4 PHE HB3 H 3.142 0.000 . 28 4 4 PHE HD1 H 7.072 0.002 . 29 4 4 PHE HD2 H 7.072 0.002 . 30 4 4 PHE HE1 H 7.180 0.001 . 31 4 4 PHE HE2 H 7.180 0.001 . 32 4 4 PHE CA C 59.440 0.000 . 33 4 4 PHE CB C 43.592 0.000 . 34 4 4 PHE N N 119.641 0.000 . 35 5 5 PRO HA H 4.442 0.001 . 36 5 5 PRO HB2 H 2.249 0.003 . 37 5 5 PRO HB3 H 2.129 0.002 . 38 5 5 PRO HG2 H 2.067 0.000 . 39 5 5 PRO HG3 H 2.067 0.000 . 40 5 5 PRO HD2 H 3.897 0.003 . 41 5 5 PRO HD3 H 3.784 0.001 . 42 5 5 PRO CA C 66.345 0.000 . 43 5 5 PRO CB C 34.602 0.000 . 44 5 5 PRO CG C 29.811 0.000 . 45 5 5 PRO CD C 52.926 0.001 . 46 6 6 MET H H 7.776 0.002 . 47 6 6 MET HA H 4.719 0.000 . 48 6 6 MET HB2 H 2.065 0.000 . 49 6 6 MET HB3 H 2.190 0.000 . 50 6 6 MET HG2 H 2.539 0.001 . 51 6 6 MET HG3 H 2.539 0.001 . 52 6 6 MET CA C 56.502 0.000 . 53 6 6 MET CB C 36.513 0.000 . 54 6 6 MET CG C 35.132 0.000 . 55 6 6 MET N N 116.907 0.000 . 56 7 7 GLY H H 7.698 0.001 . 57 7 7 GLY HA2 H 4.142 0.002 . 58 7 7 GLY HA3 H 4.061 0.002 . 59 7 7 GLY CA C 47.542 0.000 . 60 7 7 GLY N N 106.999 0.000 . 61 8 8 PRO HA H 4.127 0.002 . 62 8 8 PRO HB2 H 1.918 0.000 . 63 8 8 PRO HB3 H 1.261 0.000 . 64 8 8 PRO HG2 H 1.688 0.001 . 65 8 8 PRO HG3 H 1.406 0.002 . 66 8 8 PRO HD2 H 3.431 0.002 . 67 8 8 PRO HD3 H 3.431 0.002 . 68 8 8 PRO CA C 67.129 0.000 . 69 8 8 PRO CB C 33.878 0.001 . 70 8 8 PRO CG C 29.248 0.000 . 71 8 8 PRO CD C 51.687 0.000 . 72 9 9 TRP H H 8.039 0.000 . 73 9 9 TRP HA H 4.826 0.003 . 74 9 9 TRP HB2 H 3.531 0.000 . 75 9 9 TRP HB3 H 3.075 0.000 . 76 9 9 TRP HD1 H 7.094 0.001 . 77 9 9 TRP CA C 58.935 0.000 . 78 9 9 TRP CB C 31.551 0.000 . 79 9 9 TRP N N 114.654 0.000 . 80 10 10 GLY H H 7.372 0.002 . 81 10 10 GLY HA2 H 4.714 0.000 . 82 10 10 GLY HA3 H 3.864 0.000 . 83 10 10 GLY CA C 46.277 0.001 . 84 10 10 GLY N N 104.947 0.000 . 85 11 11 PRO HA H 4.642 0.001 . 86 11 11 PRO HB2 H 2.331 0.005 . 87 11 11 PRO HB3 H 1.902 0.002 . 88 11 11 PRO HG2 H 2.114 0.001 . 89 11 11 PRO HG3 H 2.114 0.001 . 90 11 11 PRO HD2 H 3.723 0.001 . 91 11 11 PRO HD3 H 3.654 0.001 . 92 11 11 PRO CA C 65.758 0.000 . 93 11 11 PRO CB C 35.297 0.002 . 94 11 11 PRO CG C 29.613 0.000 . 95 11 11 PRO CD C 51.894 0.000 . 96 12 12 PHE H H 8.446 0.002 . 97 12 12 PHE HA H 4.910 0.002 . 98 12 12 PHE HB2 H 3.201 0.003 . 99 12 12 PHE HB3 H 3.024 0.002 . 100 12 12 PHE HD1 H 7.242 0.001 . 101 12 12 PHE HD2 H 7.242 0.001 . 102 12 12 PHE HE1 H 7.213 0.000 . 103 12 12 PHE HE2 H 7.213 0.000 . 104 12 12 PHE CA C 57.532 0.000 . 105 12 12 PHE CB C 44.256 0.000 . 106 12 12 PHE N N 117.526 0.000 . 107 13 13 CYS H H 8.718 0.000 . 108 13 13 CYS HA H 5.303 0.000 . 109 13 13 CYS HB2 H 2.731 0.000 . 110 13 13 CYS HB3 H 2.833 0.000 . 111 13 13 CYS CA C 58.189 0.000 . 112 13 13 CYS CB C 50.303 0.000 . 113 13 13 CYS N N 120.208 0.000 . 114 14 14 ILE H H 8.358 0.000 . 115 14 14 ILE HA H 4.370 0.003 . 116 14 14 ILE HB H 1.882 0.000 . 117 14 14 ILE HG12 H 1.497 0.003 . 118 14 14 ILE HG13 H 1.842 0.005 . 119 14 14 ILE HG2 H 1.080 0.001 . 120 14 14 ILE HD1 H 1.063 0.000 . 121 14 14 ILE CA C 60.756 0.000 . 122 14 14 ILE CB C 42.474 0.000 . 123 14 14 ILE CG1 C 30.911 0.000 . 124 14 14 ILE CG2 C 15.047 0.000 . 125 14 14 ILE CD1 C 18.682 0.000 . 126 14 14 ILE N N 124.040 0.000 . 127 15 15 PRO HA H 4.172 0.001 . 128 15 15 PRO HB2 H 2.156 0.001 . 129 15 15 PRO HB3 H 1.930 0.000 . 130 15 15 PRO HG2 H 2.135 0.000 . 131 15 15 PRO HG3 H 1.937 0.000 . 132 15 15 PRO HD2 H 3.971 0.000 . 133 15 15 PRO HD3 H 3.629 0.000 . 134 15 15 PRO CA C 66.354 0.000 . 135 15 15 PRO CB C 34.007 0.000 . 136 15 15 PRO CG C 30.504 0.001 . 137 15 15 PRO CD C 53.060 0.003 . 138 16 16 ASP H H 9.138 0.000 . 139 16 16 ASP HA H 4.238 0.002 . 140 16 16 ASP HB2 H 2.904 0.000 . 141 16 16 ASP HB3 H 3.200 0.000 . 142 16 16 ASP CA C 57.489 0.000 . 143 16 16 ASP CB C 39.513 0.004 . 144 16 16 ASP N N 117.503 0.000 . stop_ save_