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_