data_18645
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR solution structure of PawS Derived Peptide 7 (PDP-7)
;
_BMRB_accession_number 18645
_BMRB_flat_file_name bmr18645.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 'Head to tail (Gly-Asp) cyclic peptide'
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 Johan K. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 80
"13C chemical shifts" 41
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
18641 'PawS derived peptide 11 (PDP-11)'
18643 'PawS Derived Peptide 4 (PDP-4)'
18644 'PawS Derived Peptide 5 (PDP-5)'
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 7 (PDP-7)'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'PawS Derived Peptide 7 (PDP-7)' $PDP-7
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-7
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common PDP-7
_Molecular_mass 1571.825
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 15
_Mol_residue_sequence GHCIPTTSGPICLRD
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 HIS 3 CYS 4 ILE 5 PRO
6 THR 7 THR 8 SER 9 GLY 10 PRO
11 ILE 12 CYS 13 LEU 14 ARG 15 ASP
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 2LWU "Nmr Solution Structure Of Paws Derived Peptide 7 (pdp-7)" 100.00 15 100.00 100.00 3.87e-01
GB AFQ93661 "preproalbumin PawS1 [Otopappus epaleaceus]" 100.00 167 100.00 100.00 1.37e-01
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-7 'Otopappus epaleaceus' 243770 Eukaryota Viridiplantae Otopappus epaleaceus Oe_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-7 'chemical synthesis' . . . . . '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-7 3 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-7 3 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 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
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 7 (PDP-7)'
_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 4.200 0.001 .
2 1 1 GLY HA3 H 3.770 0.006 .
3 1 1 GLY H H 8.224 0.000 .
4 1 1 GLY CA C 45.384 0.007 .
5 2 2 HIS H H 8.059 0.001 .
6 2 2 HIS HA H 4.770 0.000 .
7 2 2 HIS HB2 H 3.257 0.007 .
8 2 2 HIS HB3 H 3.257 0.007 .
9 2 2 HIS HD1 H 7.168 0.003 .
10 2 2 HIS HD2 H 7.158 0.000 .
11 2 2 HIS HE1 H 8.625 0.000 .
12 2 2 HIS CA C 55.234 0.000 .
13 2 2 HIS CB C 28.980 0.000 .
14 3 3 CYS H H 8.688 0.000 .
15 3 3 CYS HA H 5.479 0.000 .
16 3 3 CYS HB2 H 3.148 0.005 .
17 3 3 CYS HB3 H 2.605 0.001 .
18 3 3 CYS CA C 55.919 0.000 .
19 3 3 CYS CB C 47.425 0.000 .
20 4 4 ILE H H 9.034 0.000 .
21 4 4 ILE HA H 4.677 0.000 .
22 4 4 ILE HB H 1.916 0.000 .
23 4 4 ILE HG12 H 1.507 0.000 .
24 4 4 ILE HG13 H 1.125 0.000 .
25 4 4 ILE HG2 H 0.930 0.004 .
26 4 4 ILE HD1 H 0.879 0.005 .
27 4 4 ILE CA C 58.060 0.000 .
28 4 4 ILE CB C 40.513 0.000 .
29 4 4 ILE CG1 C 26.701 0.003 .
30 4 4 ILE CD1 C 17.745 0.000 .
31 5 5 PRO HA H 4.481 0.000 .
32 5 5 PRO HB2 H 2.214 0.000 .
33 5 5 PRO HB3 H 2.055 0.002 .
34 5 5 PRO HG2 H 2.134 0.001 .
35 5 5 PRO HG3 H 2.003 0.005 .
36 5 5 PRO HD2 H 3.831 0.003 .
37 5 5 PRO HD3 H 3.783 0.006 .
38 5 5 PRO CA C 63.204 0.000 .
39 5 5 PRO CB C 32.291 0.008 .
40 5 5 PRO CG C 27.359 0.009 .
41 5 5 PRO CD C 51.037 0.004 .
42 6 6 THR H H 8.694 0.000 .
43 6 6 THR HA H 4.155 0.000 .
44 6 6 THR HB H 4.363 0.000 .
45 6 6 THR HG2 H 1.322 0.000 .
46 6 6 THR CA C 60.796 0.000 .
47 6 6 THR CB C 73.138 0.000 .
48 6 6 THR CG2 C 21.248 0.000 .
49 7 7 THR H H 8.489 0.006 .
50 7 7 THR HA H 4.198 0.004 .
51 7 7 THR HB H 4.376 0.003 .
52 7 7 THR HG2 H 1.333 0.004 .
53 7 7 THR CA C 64.690 0.000 .
54 7 7 THR CB C 68.928 0.000 .
55 7 7 THR CG2 C 22.225 0.000 .
56 8 8 SER H H 8.258 0.000 .
57 8 8 SER HA H 4.689 0.000 .
58 8 8 SER HB2 H 3.869 0.000 .
59 8 8 SER HB3 H 3.869 0.000 .
60 8 8 SER CA C 60.732 0.000 .
61 8 8 SER CB C 63.765 0.000 .
62 9 9 GLY H H 7.516 0.000 .
63 9 9 GLY HA2 H 4.549 0.000 .
64 9 9 GLY HA3 H 4.000 0.000 .
65 9 9 GLY CA C 43.975 0.007 .
66 10 10 PRO HA H 4.889 0.003 .
67 10 10 PRO HB2 H 2.122 0.004 .
68 10 10 PRO HB3 H 1.809 0.002 .
69 10 10 PRO HG2 H 2.099 0.007 .
70 10 10 PRO HG3 H 2.015 0.005 .
71 10 10 PRO HD2 H 3.648 0.001 .
72 10 10 PRO HD3 H 3.648 0.001 .
73 10 10 PRO CA C 63.365 0.000 .
74 10 10 PRO CB C 32.291 0.008 .
75 10 10 PRO CG C 27.534 0.038 .
76 10 10 PRO CD C 49.668 0.000 .
77 11 11 ILE H H 8.805 0.000 .
78 11 11 ILE HA H 4.368 0.000 .
79 11 11 ILE HB H 1.815 0.000 .
80 11 11 ILE HG12 H 1.512 0.000 .
81 11 11 ILE HG13 H 1.181 0.002 .
82 11 11 ILE HD1 H 0.870 0.003 .
83 11 11 ILE CA C 60.354 0.000 .
84 11 11 ILE CB C 39.675 0.000 .
85 11 11 ILE CG1 C 27.295 0.006 .
86 12 12 CYS H H 8.883 0.000 .
87 12 12 CYS HA H 5.165 0.000 .
88 12 12 CYS HB2 H 2.954 0.000 .
89 12 12 CYS HB3 H 2.831 0.000 .
90 12 12 CYS CA C 55.648 0.000 .
91 12 12 CYS CB C 45.163 0.014 .
92 13 13 LEU H H 8.585 0.000 .
93 13 13 LEU HA H 4.514 0.002 .
94 13 13 LEU HB2 H 1.961 0.000 .
95 13 13 LEU HB3 H 1.743 0.001 .
96 13 13 LEU HG H 1.767 0.000 .
97 13 13 LEU HD1 H 0.958 0.003 .
98 13 13 LEU HD2 H 0.863 0.003 .
99 13 13 LEU CA C 54.596 0.000 .
100 13 13 LEU CB C 42.838 0.005 .
101 13 13 LEU CG C 24.812 2.814 .
102 13 13 LEU CD1 C 25.327 0.000 .
103 14 14 ARG H H 8.560 0.000 .
104 14 14 ARG HA H 4.138 0.000 .
105 14 14 ARG HB2 H 1.866 0.000 .
106 14 14 ARG HB3 H 1.866 0.000 .
107 14 14 ARG HG2 H 1.698 0.002 .
108 14 14 ARG HG3 H 1.698 0.002 .
109 14 14 ARG HD2 H 3.218 0.000 .
110 14 14 ARG HD3 H 3.218 0.000 .
111 14 14 ARG HE H 7.232 0.003 .
112 14 14 ARG CA C 58.045 0.000 .
113 14 14 ARG CB C 30.078 0.008 .
114 14 14 ARG CG C 27.252 0.038 .
115 14 14 ARG CD C 43.304 0.000 .
116 15 15 ASP H H 8.059 0.000 .
117 15 15 ASP HA H 4.514 0.000 .
118 15 15 ASP HB2 H 3.088 0.000 .
119 15 15 ASP HB3 H 2.806 0.000 .
120 15 15 ASP CA C 53.615 0.000 .
121 15 15 ASP CB C 38.480 0.000 .
stop_
save_