data_18938
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
BTD-2[3,4]
;
_BMRB_accession_number 18938
_BMRB_flat_file_name bmr18938.str
_Entry_type original
_Submission_date 2013-01-03
_Accession_date 2013-01-03
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'Acyclic analogue of the theta-defensin BTD-2. Disulfide bonds join residues 2-11, 4-9, and 13-18.'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Conibear Anne C. .
2 Rosengren 'K. Johan' . .
3 Daly Norelle L. .
4 'Troiera Henriques' Sonia . .
5 Craik David J. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 103
"13C chemical shifts" 53
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2013-04-24 update BMRB 'update entry citation'
2013-02-27 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
18722 'High resolution NMR solution structure of a symmetrical theta-defensin BTD-2'
18913 '[Aba3,16]BTD-2 cyclic peptide'
18914 '[Aba3,7,12,16]BTD-2 cyclic peptide'
18931 '[Aba5,7,12,14]BTD-2 cyclic peptide'
18937 '[Aba3,5,7,12,14,16]BTD-2 cyclic peptide'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'The Cyclic Cystine Ladder in -Defensins Is Important for Structure and Stability, but Not Antibacterial Activity.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 23430740
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Conibear Anne C. .
2 Rosengren 'K. Johan' . .
3 Daly Norelle L. .
4 Henriques 'Sonia Troeira' . .
5 Craik David J. .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_name_full 'The Journal of biological chemistry'
_Journal_volume 288
_Journal_issue 15
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 10830
_Page_last 10840
_Year 2013
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name BTD-2[3,4]
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
BTD-2[3,4] $BTD-2_3_4
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_BTD-2_3_4
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common BTD-2[3,4]
_Molecular_mass 2090.649
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 18
_Mol_residue_sequence RCVCRRGVCRCVCRRGVC
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 ARG 2 2 CYS 3 3 VAL 4 4 CYS 5 5 ARG
6 6 ARG 7 7 GLY 8 8 VAL 9 9 CYS 10 10 ARG
11 11 CYS 12 12 VAL 13 13 CYS 14 14 ARG 15 15 ARG
16 16 GLY 17 17 VAL 18 18 CYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-06-22
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 2M2Y "Solution Structure Of The Antimicrobial Peptide Btd-2[3,4]" 100.00 18 100.00 100.00 2.92e+00
stop_
save_
########################################
# Molecular bond linkage definitions #
########################################
save_crosslink_bonds
_Saveframe_category crosslink_bonds
loop_
_Bond_order
_Bond_type
_Atom_one_mol_system_component_name
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_atom_name
_Atom_two_mol_system_component_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_atom_name
single disulfide BTD-2[3,4] 2 CYS SG BTD-2[3,4] 11 CYS SG
single disulfide BTD-2[3,4] 4 CYS SG BTD-2[3,4] 9 CYS SG
single disulfide BTD-2[3,4] 13 CYS SG BTD-2[3,4] 18 CYS SG
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$BTD-2_3_4 'Olive baboon' 9555 Eukaryota Metazoa Papio anubis
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
$BTD-2_3_4 'chemical synthesis' . . . . . 'solid phase peptide synthesis'
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '0.8 mM, pH 4'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$BTD-2_3_4 0.8 mM 'natural abundance'
DSS 10 ug 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details '0.8 mM, pH 3'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$BTD-2_3_4 0.8 mM 'natural abundance'
DSS 10 ug 'natural abundance'
D2O 100 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CcpNmr
_Saveframe_category software
_Name CcpNmr
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
CCPN . http://www.ccpn.ac.uk/software/analysis
stop_
loop_
_Task
'data analysis'
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
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_
save_CNS
_Saveframe_category software
_Name CNS
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 500
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_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_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_DQF-COSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_ECOSY_5
_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
temperature 298 . K
pH 4 . pH
pressure 1 . atm
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 0.00 internal direct . . . 1.000000000
DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530
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 BTD-2[3,4]
_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 ARG HA H 4.135 0.01 1
2 1 1 ARG HB2 H 1.965 0.01 1
3 1 1 ARG HB3 H 1.851 0.01 1
4 1 1 ARG HG2 H 1.646 0.01 1
5 1 1 ARG HG3 H 1.646 0.01 1
6 1 1 ARG HD2 H 3.229 0.01 1
7 1 1 ARG HD3 H 3.229 0.01 1
8 1 1 ARG HE H 7.250 0.01 1
9 1 1 ARG CA C 55.407 0.01 1
10 1 1 ARG CB C 31.000 0.01 1
11 1 1 ARG CG C 26.349 0.01 1
12 1 1 ARG CD C 43.248 0.01 1
13 2 2 CYS H H 9.120 0.01 1
14 2 2 CYS HA H 5.160 0.01 1
15 2 2 CYS HB2 H 3.139 0.01 1
16 2 2 CYS HB3 H 2.782 0.01 1
17 2 2 CYS CA C 56.212 0.01 1
18 2 2 CYS CB C 44.855 0.01 1
19 3 3 VAL H H 8.641 0.01 1
20 3 3 VAL HA H 4.270 0.01 1
21 3 3 VAL HB H 2.037 0.01 1
22 3 3 VAL HG1 H 0.935 0.01 1
23 3 3 VAL HG2 H 0.935 0.01 1
24 3 3 VAL CA C 61.928 0.01 1
25 3 3 VAL CB C 33.852 0.01 1
26 3 3 VAL CG1 C 20.619 0.01 1
27 3 3 VAL CG2 C 20.619 0.01 1
28 4 4 CYS H H 8.982 0.01 1
29 4 4 CYS HA H 5.380 0.01 1
30 4 4 CYS HB2 H 2.759 0.01 1
31 4 4 CYS HB3 H 3.094 0.01 1
32 4 4 CYS CA C 55.303 0.01 1
33 4 4 CYS CB C 46.302 0.01 1
34 5 5 ARG H H 8.689 0.01 1
35 5 5 ARG HA H 4.483 0.01 1
36 5 5 ARG HB2 H 1.785 0.01 1
37 5 5 ARG HB3 H 1.785 0.01 1
38 5 5 ARG HG2 H 1.651 0.01 1
39 5 5 ARG HG3 H 1.562 0.01 1
40 5 5 ARG HD2 H 3.214 0.01 1
41 5 5 ARG HD3 H 3.214 0.01 1
42 5 5 ARG HE H 7.232 0.01 1
43 5 5 ARG CA C 55.816 0.01 1
44 5 5 ARG CB C 32.319 0.01 1
45 5 5 ARG CG C 27.301 0.01 1
46 5 5 ARG CD C 43.152 0.01 1
47 6 6 ARG H H 9.216 0.01 1
48 6 6 ARG HA H 4.021 0.01 1
49 6 6 ARG HB2 H 1.824 0.01 1
50 6 6 ARG HB3 H 2.036 0.01 1
51 6 6 ARG HG2 H 1.620 0.01 1
52 6 6 ARG HG3 H 1.620 0.01 1
53 6 6 ARG HD2 H 3.227 0.01 1
54 6 6 ARG HD3 H 3.227 0.01 1
55 6 6 ARG HE H 7.225 0.01 1
56 6 6 ARG CA C 56.806 0.01 1
57 6 6 ARG CB C 28.812 0.01 1
58 6 6 ARG CG C 27.624 0.01 1
59 6 6 ARG CD C 43.358 0.01 1
60 7 7 GLY H H 8.645 0.01 1
61 7 7 GLY HA2 H 3.639 0.01 1
62 7 7 GLY HA3 H 4.165 0.01 1
63 7 7 GLY CA C 45.197 0.01 1
64 8 8 VAL H H 7.899 0.01 1
65 8 8 VAL HA H 4.215 0.01 1
66 8 8 VAL HB H 2.116 0.01 1
67 8 8 VAL HG1 H 0.935 0.01 1
68 8 8 VAL HG2 H 0.935 0.01 1
69 8 8 VAL CA C 62.144 0.01 1
70 8 8 VAL CB C 33.034 0.01 1
71 8 8 VAL CG1 C 20.986 0.01 1
72 8 8 VAL CG2 C 20.986 0.01 1
73 9 9 CYS H H 8.983 0.01 1
74 9 9 CYS HA H 5.254 0.01 1
75 9 9 CYS HB2 H 2.815 0.01 1
76 9 9 CYS HB3 H 3.044 0.01 1
77 9 9 CYS CA C 55.055 0.01 1
78 9 9 CYS CB C 44.978 0.01 1
79 10 10 ARG H H 8.755 0.01 1
80 10 10 ARG HA H 4.635 0.01 1
81 10 10 ARG HB2 H 1.783 0.01 1
82 10 10 ARG HB3 H 1.872 0.01 1
83 10 10 ARG HG2 H 1.629 0.01 1
84 10 10 ARG HG3 H 1.629 0.01 1
85 10 10 ARG HD2 H 3.217 0.01 1
86 10 10 ARG HD3 H 3.217 0.01 1
87 10 10 ARG HE H 7.209 0.01 1
88 10 10 ARG CA C 56.114 0.01 1
89 10 10 ARG CB C 31.660 0.01 1
90 10 10 ARG CD C 43.179 0.01 1
91 11 11 CYS H H 8.882 0.01 1
92 11 11 CYS HA H 5.157 0.01 1
93 11 11 CYS HB2 H 3.091 0.01 1
94 11 11 CYS HB3 H 3.029 0.01 1
95 11 11 CYS CA C 55.303 0.01 1
96 11 11 CYS CB C 44.671 0.01 1
97 12 12 VAL H H 8.356 0.01 1
98 12 12 VAL HA H 4.206 0.01 1
99 12 12 VAL HB H 2.042 0.01 1
100 12 12 VAL HG1 H 0.933 0.01 1
101 12 12 VAL HG2 H 0.933 0.01 1
102 12 12 VAL CA C 62.144 0.01 1
103 12 12 VAL CB C 33.336 0.01 1
104 12 12 VAL CG1 C 20.652 0.01 1
105 12 12 VAL CG2 C 20.652 0.01 1
106 13 13 CYS H H 8.747 0.01 1
107 13 13 CYS HA H 4.934 0.01 1
108 13 13 CYS HB2 H 3.047 0.01 1
109 13 13 CYS HB3 H 2.944 0.01 1
110 13 13 CYS CA C 55.510 0.01 1
111 13 13 CYS CB C 44.711 0.01 1
112 14 14 ARG H H 8.681 0.01 1
113 14 14 ARG HA H 4.335 0.01 1
114 14 14 ARG HB2 H 1.801 0.01 1
115 14 14 ARG HB3 H 1.801 0.01 1
116 14 14 ARG HG2 H 1.653 0.01 1
117 14 14 ARG HG3 H 1.653 0.01 1
118 14 14 ARG HD2 H 3.216 0.01 1
119 14 14 ARG HD3 H 3.216 0.01 1
120 14 14 ARG HE H 7.229 0.01 1
121 14 14 ARG CA C 56.741 0.01 1
122 14 14 ARG CB C 30.988 0.01 1
123 14 14 ARG CG C 26.380 0.01 1
124 14 14 ARG CD C 43.248 0.01 1
125 15 15 ARG H H 8.754 0.01 1
126 15 15 ARG HA H 4.133 0.01 1
127 15 15 ARG HB2 H 1.858 0.01 1
128 15 15 ARG HB3 H 1.976 0.01 1
129 15 15 ARG HG2 H 1.607 0.01 1
130 15 15 ARG HG3 H 1.607 0.01 1
131 15 15 ARG HD2 H 3.220 0.01 1
132 15 15 ARG HD3 H 3.220 0.01 1
133 15 15 ARG HE H 7.208 0.01 1
134 15 15 ARG CA C 56.698 0.01 1
135 15 15 ARG CB C 29.558 0.01 1
136 15 15 ARG CG C 27.317 0.01 1
137 15 15 ARG CD C 43.275 0.01 1
138 16 16 GLY H H 8.435 0.01 1
139 16 16 GLY HA2 H 4.190 0.01 1
140 16 16 GLY HA3 H 3.684 0.01 1
141 16 16 GLY CA C 45.326 0.01 1
142 17 17 VAL H H 7.879 0.01 1
143 17 17 VAL HA H 4.186 0.01 1
144 17 17 VAL HB H 2.129 0.01 1
145 17 17 VAL HG1 H 0.965 0.01 1
146 17 17 VAL HG2 H 0.965 0.01 1
147 17 17 VAL CA C 62.445 0.01 1
148 17 17 VAL CB C 32.874 0.01 1
149 17 17 VAL CG1 C 21.162 0.01 1
150 17 17 VAL CG2 C 21.162 0.01 1
151 18 18 CYS H H 8.401 0.01 1
152 18 18 CYS HA H 4.600 0.01 1
153 18 18 CYS HB2 H 3.231 0.01 1
154 18 18 CYS HB3 H 2.996 0.01 1
155 18 18 CYS CA C 55.215 0.01 1
156 18 18 CYS CB C 42.994 0.01 1
stop_
save_