data_26065 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of PawS Derived Peptide 21 (PDP-21) ; _BMRB_accession_number 26065 _BMRB_flat_file_name bmr26065.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" 75 "13C chemical shifts" 36 "15N chemical shifts" 12 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)' 26066 'PawS Derived Peptide 20 (PDP-20)' 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 21 (PDP-21)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PawS Derived Peptide 21 (PDP-21)' $PawS_Derived_Peptide_21_(PDP-21) 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_21_(PDP-21) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PawS_Derived_Peptide_21_(PDP-21) _Molecular_mass 1487.684 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; GRPCYTLQSCFPD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ARG 3 3 PRO 4 4 CYS 5 5 TYR 6 6 THR 7 7 LEU 8 8 GLN 9 9 SER 10 10 CYS 11 11 PHE 12 12 PRO 13 13 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_21_(PDP-21) 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_21_(PDP-21) '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_21_(PDP-21) 2 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_21_(PDP-21) 2 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 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 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_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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 pH 5.2 . 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 21 (PDP-21)' _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 3.666 0.000 . 2 1 1 GLY HA3 H 4.214 0.000 . 3 1 1 GLY CA C 45.177 0.001 . 4 1 1 GLY N N 108.920 0.000 . 5 2 2 ARG H H 7.878 0.001 . 6 2 2 ARG HA H 4.639 0.003 . 7 2 2 ARG HB2 H 1.981 0.000 . 8 2 2 ARG HB3 H 1.981 0.000 . 9 2 2 ARG HG2 H 1.770 0.000 . 10 2 2 ARG HG3 H 1.633 0.000 . 11 2 2 ARG HD2 H 3.165 0.000 . 12 2 2 ARG HD3 H 3.243 0.000 . 13 2 2 ARG CA C 54.571 0.000 . 14 2 2 ARG CB C 28.854 0.000 . 15 2 2 ARG CG C 26.073 0.000 . 16 2 2 ARG CD C 43.434 0.003 . 17 2 2 ARG N N 121.270 0.000 . 18 3 3 PRO HA H 4.208 0.000 . 19 3 3 PRO HB2 H 1.553 0.000 . 20 3 3 PRO HB3 H 2.123 0.000 . 21 3 3 PRO HG2 H 2.005 0.000 . 22 3 3 PRO HG3 H 2.103 0.000 . 23 3 3 PRO HD2 H 3.612 0.005 . 24 3 3 PRO HD3 H 3.861 0.003 . 25 3 3 PRO CA C 63.333 0.000 . 26 3 3 PRO CB C 31.918 0.001 . 27 3 3 PRO CG C 27.798 0.000 . 28 3 3 PRO CD C 50.275 0.007 . 29 4 4 CYS H H 8.565 0.002 . 30 4 4 CYS HA H 4.743 0.001 . 31 4 4 CYS HB2 H 3.053 0.000 . 32 4 4 CYS HB3 H 3.164 0.000 . 33 4 4 CYS CA C 53.972 0.000 . 34 4 4 CYS CB C 41.267 0.000 . 35 4 4 CYS N N 121.206 0.000 . 36 5 5 TYR H H 8.852 0.001 . 37 5 5 TYR HA H 4.689 0.001 . 38 5 5 TYR HB2 H 2.820 0.001 . 39 5 5 TYR HB3 H 3.294 0.002 . 40 5 5 TYR HD1 H 7.160 0.003 . 41 5 5 TYR HD2 H 7.160 0.003 . 42 5 5 TYR HE1 H 7.852 0.000 . 43 5 5 TYR HE2 H 7.852 0.000 . 44 5 5 TYR CA C 58.247 0.000 . 45 5 5 TYR CB C 38.960 0.002 . 46 5 5 TYR N N 124.390 0.000 . 47 6 6 THR H H 7.853 0.002 . 48 6 6 THR HA H 4.425 0.000 . 49 6 6 THR HB H 4.374 0.002 . 50 6 6 THR HG2 H 1.222 0.001 . 51 6 6 THR CA C 60.849 0.000 . 52 6 6 THR CB C 70.175 0.000 . 53 6 6 THR CG2 C 21.529 0.000 . 54 6 6 THR N N 111.964 0.000 . 55 7 7 LEU H H 8.478 0.001 . 56 7 7 LEU HA H 4.124 0.000 . 57 7 7 LEU HB2 H 1.793 0.000 . 58 7 7 LEU HB3 H 1.632 0.000 . 59 7 7 LEU HG H 1.651 0.000 . 60 7 7 LEU HD1 H 0.939 0.002 . 61 7 7 LEU HD2 H 0.885 0.000 . 62 7 7 LEU CA C 56.783 0.000 . 63 7 7 LEU CB C 41.288 0.000 . 64 7 7 LEU CG C 27.149 0.000 . 65 7 7 LEU CD1 C 24.889 0.000 . 66 7 7 LEU CD2 C 23.091 0.000 . 67 7 7 LEU N N 121.124 0.000 . 68 8 8 GLN H H 8.181 0.001 . 69 8 8 GLN HA H 4.346 0.001 . 70 8 8 GLN HB2 H 2.152 0.002 . 71 8 8 GLN HB3 H 2.034 0.003 . 72 8 8 GLN HG2 H 2.396 0.000 . 73 8 8 GLN HG3 H 2.396 0.000 . 74 8 8 GLN HE21 H 7.646 0.000 . 75 8 8 GLN HE22 H 6.957 0.000 . 76 8 8 GLN CA C 56.032 0.000 . 77 8 8 GLN CB C 29.356 0.000 . 78 8 8 GLN CG C 33.847 0.000 . 79 8 8 GLN N N 117.241 0.000 . 80 8 8 GLN NE2 N 112.715 0.002 . 81 9 9 SER H H 8.225 0.001 . 82 9 9 SER HA H 4.342 0.001 . 83 9 9 SER HB2 H 3.832 0.001 . 84 9 9 SER HB3 H 3.832 0.001 . 85 9 9 SER CA C 57.892 0.000 . 86 9 9 SER CB C 62.875 0.000 . 87 9 9 SER N N 115.119 0.000 . 88 10 10 CYS H H 8.335 0.002 . 89 10 10 CYS HA H 4.788 0.002 . 90 10 10 CYS HB2 H 2.947 0.000 . 91 10 10 CYS HB3 H 3.171 0.000 . 92 10 10 CYS CA C 54.408 0.000 . 93 10 10 CYS CB C 39.874 0.000 . 94 10 10 CYS N N 121.827 0.000 . 95 11 11 PHE H H 8.940 0.001 . 96 11 11 PHE HA H 4.748 0.005 . 97 11 11 PHE HB2 H 2.969 0.001 . 98 11 11 PHE HB3 H 3.070 0.000 . 99 11 11 PHE HD1 H 7.273 0.001 . 100 11 11 PHE HD2 H 7.273 0.001 . 101 11 11 PHE HE1 H 7.355 0.003 . 102 11 11 PHE HE2 H 7.355 0.003 . 103 11 11 PHE CA C 56.169 0.000 . 104 11 11 PHE CB C 39.898 0.000 . 105 11 11 PHE N N 127.041 0.000 . 106 12 12 PRO HA H 4.759 0.002 . 107 12 12 PRO HB2 H 1.889 0.001 . 108 12 12 PRO HB3 H 2.274 0.001 . 109 12 12 PRO HG2 H 1.774 0.002 . 110 12 12 PRO HG3 H 1.956 0.003 . 111 12 12 PRO HD2 H 3.138 0.006 . 112 12 12 PRO HD3 H 3.619 0.004 . 113 12 12 PRO CA C 63.351 0.000 . 114 12 12 PRO CB C 29.185 0.000 . 115 12 12 PRO CG C 27.246 0.000 . 116 12 12 PRO CD C 50.431 0.000 . 117 13 13 ASP H H 8.528 0.002 . 118 13 13 ASP HA H 4.700 0.002 . 119 13 13 ASP HB2 H 2.603 0.000 . 120 13 13 ASP HB3 H 3.132 0.002 . 121 13 13 ASP CA C 52.783 0.000 . 122 13 13 ASP CB C 41.047 0.001 . 123 13 13 ASP N N 122.017 0.000 . stop_ save_