data_7064
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Cycloviolacin O14
;
_BMRB_accession_number 7064
_BMRB_flat_file_name bmr7064.str
_Entry_type original
_Submission_date 2006-04-10
_Accession_date 2006-04-12
_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 Ireland D. C. .
2 Colgrave M. L. .
3 Craik D. J. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 165
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2006-09-07 original author 'original release'
2008-07-07 update BMRB 'update entry citation'
stop_
_Original_release_date 2006-04-12
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
A novel suite of cyclotides from Viola odorata: sequence variation and the
implications for structure, function and stability
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16872274
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ireland D. C. .
2 Colgrave M. L. .
3 Craik D. J. .
stop_
_Journal_abbreviation 'Biochem. J.'
_Journal_volume 400
_Journal_issue 1
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1
_Page_last 12
_Year 2006
_Details .
loop_
_Keyword
Cyclotide
stop_
save_
##################################
# Molecular system description #
##################################
save_system_Cycloviolacin
_Saveframe_category molecular_system
_Mol_system_name 'Cycloviolacin O14'
_Abbreviation_common 'Cycloviolacin O14'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Cycloviolacin O14' $Cycloviolacin_O14
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Cycloviolacin_O14
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Cycloviolacin O14'
_Abbreviation_common 'Cycloviolacin O14'
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 31
_Mol_residue_sequence
;
GSIPACGESCFKGKCYTPGC
SCSKYPLCAKN
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 ILE 4 PRO 5 ALA
6 CYS 7 GLY 8 GLU 9 SER 10 CYS
11 PHE 12 LYS 13 GLY 14 LYS 15 CYS
16 TYR 17 THR 18 PRO 19 GLY 20 CYS
21 SER 22 CYS 23 SER 24 LYS 25 TYR
26 PRO 27 LEU 28 CYS 29 ALA 30 LYS
31 ASN
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
$Cycloviolacin_O14 'Sweet violet' 97441 Eukaryota Viridiplantae Viola odorata
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
$Cycloviolacin_O14 'purified from the natural source' . . . . .
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
$Cycloviolacin_O14 1.5 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Cycloviolacin_O14 1.5 mM .
D2O 100 % .
stop_
save_
############################
# Computer software used #
############################
save_DIANA
_Saveframe_category software
_Name DIANA
_Version 1.5
loop_
_Task
refinement
stop_
_Details 'Guntert et al'
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version 1.1
loop_
_Task
refinement
stop_
_Details 'Brunger et al'
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version 3.110
loop_
_Task
processing
stop_
_Details 'Goddard and Kneller'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model ARX
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_TOCSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label .
save_
save_2D_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_DQF-COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_Sample_label .
save_
save_E-COSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name E-COSY
_Sample_label .
save_
save_HSQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HSQC
_Sample_label .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 1 . mM
pH 3.5 . pH
pressure 1 . atm
temperature 290 . K
stop_
save_
save_sample_cond_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 1 . mM
pH 3.5 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_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 0.0 . . . . . 1.0
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_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D TOCSY'
'2D NOESY'
DQF-COSY
E-COSY
HSQC
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Cycloviolacin O14'
_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 GLY H H 8.282 0.002 1
2 . 1 GLY HA2 H 4.075 0.003 1
3 . 1 GLY HA3 H 3.228 0.024 1
4 . 2 SER H H 7.548 0.001 1
5 . 2 SER HA H 4.531 0.004 1
6 . 2 SER HB2 H 3.880 0.002 1
7 . 2 SER HB3 H 3.632 0.003 1
8 . 3 ILE H H 8.952 0.002 1
9 . 3 ILE HA H 4.353 0.002 1
10 . 3 ILE HB H 1.833 0.002 1
11 . 3 ILE HG12 H 1.753 0.163 4
12 . 3 ILE HG13 H 1.753 0.163 4
13 . 3 ILE HG2 H 0.809 0.003 4
14 . 3 ILE HD1 H 0.730 0.004 4
15 . 4 PRO HA H 4.233 0.004 1
16 . 4 PRO HB2 H 2.123 0.002 1
17 . 4 PRO HB3 H 1.584 0.000 1
18 . 4 PRO HG2 H 1.805 0.001 4
19 . 4 PRO HG3 H 1.805 0.001 4
20 . 4 PRO HD2 H 3.890 0.004 4
21 . 4 PRO HD3 H 3.605 0.003 4
22 . 5 ALA H H 6.935 0.002 1
23 . 5 ALA HA H 3.927 0.006 1
24 . 5 ALA HB H 1.284 0.004 1
25 . 6 CYS H H 7.317 0.001 1
26 . 6 CYS HA H 4.375 0.002 1
27 . 6 CYS HB2 H 2.905 0.007 1
28 . 6 CYS HB3 H 2.905 0.007 1
29 . 7 GLY H H 7.381 0.001 1
30 . 7 GLY HA2 H 3.636 0.001 1
31 . 7 GLY HA3 H 3.636 0.001 1
32 . 8 GLU H H 8.175 0.003 1
33 . 8 GLU HA H 4.509 0.002 1
34 . 8 GLU HB2 H 1.691 0.004 2
35 . 8 GLU HB3 H 1.587 0.007 2
36 . 8 GLU HG2 H 2.331 0.008 2
37 . 8 GLU HG3 H 2.256 0.030 2
38 . 9 SER H H 8.764 0.002 1
39 . 9 SER HA H 4.645 0.004 1
40 . 9 SER HB2 H 3.641 0.003 1
41 . 9 SER HB3 H 3.641 0.003 1
42 . 10 CYS H H 8.618 0.019 1
43 . 10 CYS HA H 4.527 0.002 1
44 . 10 CYS HB2 H 2.918 0.004 1
45 . 10 CYS HB3 H 2.718 0.004 1
46 . 11 PHE HA H 4.420 0.000 1
47 . 11 PHE HB2 H 2.966 0.003 1
48 . 11 PHE HB3 H 2.841 0.004 1
49 . 11 PHE HD1 H 7.170 0.001 1
50 . 11 PHE HD2 H 7.170 0.001 1
51 . 11 PHE HE1 H 7.119 0.001 1
52 . 11 PHE HE2 H 7.119 0.001 1
53 . 12 LYS HB2 H 2.717 0.000 1
54 . 12 LYS HB3 H 2.717 0.000 1
55 . 12 LYS HG2 H 1.057 0.000 4
56 . 12 LYS HG3 H 0.865 0.000 4
57 . 12 LYS HD2 H 1.711 0.000 4
58 . 12 LYS HD3 H 1.360 0.000 4
59 . 12 LYS HE2 H 3.637 0.000 4
60 . 12 LYS HE3 H 3.637 0.000 4
61 . 12 LYS HZ H 7.370 0.002 4
62 . 13 GLY H H 8.335 0.001 1
63 . 13 GLY HA2 H 4.011 0.003 1
64 . 13 GLY HA3 H 3.646 0.006 1
65 . 14 LYS H H 7.617 0.002 1
66 . 14 LYS HA H 4.433 0.002 1
67 . 14 LYS HB2 H 2.708 0.000 1
68 . 14 LYS HB3 H 2.708 0.000 1
69 . 14 LYS HG2 H 1.051 0.004 1
70 . 14 LYS HG3 H 1.051 0.004 1
71 . 14 LYS HD2 H 1.530 0.005 2
72 . 14 LYS HD3 H 1.422 0.005 2
73 . 15 CYS H H 8.102 0.002 1
74 . 15 CYS HA H 4.520 0.004 1
75 . 15 CYS HB2 H 2.828 0.003 1
76 . 15 CYS HB3 H 2.467 0.005 1
77 . 16 TYR H H 9.540 1.571 1
78 . 16 TYR HA H 4.260 0.003 1
79 . 16 TYR HB2 H 2.932 0.003 1
80 . 16 TYR HB3 H 2.671 0.009 1
81 . 16 TYR HD1 H 6.975 0.003 1
82 . 16 TYR HD2 H 6.975 0.003 1
83 . 16 TYR HE1 H 6.584 0.002 1
84 . 16 TYR HE2 H 6.584 0.002 1
85 . 17 THR H H 9.267 0.002 1
86 . 17 THR HA H 4.179 0.005 1
87 . 17 THR HG2 H 1.195 0.004 1
88 . 18 PRO HA H 4.011 0.001 1
89 . 18 PRO HB2 H 2.109 0.001 1
90 . 18 PRO HB3 H 1.687 0.001 1
91 . 18 PRO HG2 H 1.964 0.001 1
92 . 18 PRO HG3 H 1.812 0.004 1
93 . 18 PRO HD2 H 3.976 0.004 1
94 . 18 PRO HD3 H 3.513 0.002 1
95 . 19 GLY H H 8.567 0.003 1
96 . 19 GLY HA2 H 3.934 0.006 1
97 . 19 GLY HA3 H 3.486 0.008 1
98 . 20 CYS H H 7.696 0.004 1
99 . 20 CYS HA H 4.529 0.004 1
100 . 20 CYS HB2 H 3.605 0.006 1
101 . 20 CYS HB3 H 2.382 0.002 1
102 . 21 SER H H 8.895 0.003 1
103 . 21 SER HA H 4.547 0.003 1
104 . 21 SER HB2 H 3.630 0.003 1
105 . 21 SER HB3 H 3.630 0.003 1
106 . 22 CYS H H 9.254 0.002 1
107 . 22 CYS HA H 4.642 0.002 1
108 . 22 CYS HB2 H 3.139 0.002 1
109 . 22 CYS HB3 H 2.319 0.004 1
110 . 23 SER H H 8.370 0.002 1
111 . 23 SER HA H 4.381 0.000 1
112 . 23 SER HB2 H 3.800 0.001 1
113 . 23 SER HB3 H 3.508 0.002 1
114 . 24 LYS H H 7.102 0.003 1
115 . 24 LYS HA H 4.543 0.000 1
116 . 24 LYS HB2 H 1.662 0.006 1
117 . 24 LYS HB3 H 1.571 0.001 1
118 . 24 LYS HG2 H 1.101 0.009 1
119 . 24 LYS HG3 H 0.982 0.004 1
120 . 24 LYS HD2 H 1.335 0.003 1
121 . 24 LYS HD3 H 1.335 0.003 1
122 . 25 TYR H H 8.005 0.002 1
123 . 25 TYR HA H 3.778 0.002 1
124 . 25 TYR HB2 H 2.952 0.001 1
125 . 25 TYR HB3 H 2.560 0.007 1
126 . 25 TYR HD1 H 6.900 0.003 1
127 . 25 TYR HD2 H 6.900 0.003 1
128 . 25 TYR HE1 H 6.706 0.002 1
129 . 25 TYR HE2 H 6.706 0.002 1
130 . 26 PRO HA H 2.956 0.002 1
131 . 26 PRO HB2 H 1.539 0.003 1
132 . 26 PRO HB3 H 0.758 0.004 1
133 . 26 PRO HG2 H 1.134 0.002 1
134 . 26 PRO HD2 H 3.030 0.006 1
135 . 26 PRO HD3 H 3.187 0.003 1
136 . 27 LEU H H 8.757 0.003 1
137 . 27 LEU HA H 4.409 0.003 1
138 . 27 LEU HB2 H 1.583 0.006 1
139 . 27 LEU HB3 H 1.583 0.006 1
140 . 27 LEU HG H 1.229 0.005 1
141 . 27 LEU HD1 H 0.734 0.002 2
142 . 27 LEU HD2 H 0.539 0.002 2
143 . 28 CYS H H 7.531 0.003 1
144 . 28 CYS HA H 4.730 0.007 1
145 . 28 CYS HB2 H 3.034 0.002 1
146 . 28 CYS HB3 H 2.532 0.004 1
147 . 29 ALA H H 9.057 0.002 1
148 . 29 ALA HA H 4.631 0.002 1
149 . 29 ALA HB H 0.763 0.002 1
150 . 30 LYS H H 7.898 0.004 1
151 . 30 LYS HA H 4.560 0.002 1
152 . 30 LYS HB2 H 2.702 0.000 1
153 . 30 LYS HB3 H 2.702 0.000 1
154 . 30 LYS HG2 H 1.132 0.005 1
155 . 30 LYS HG3 H 0.935 0.002 1
156 . 30 LYS HD2 H 1.489 0.003 1
157 . 30 LYS HD3 H 1.489 0.003 1
158 . 30 LYS HE2 H 3.639 0.004 1
159 . 30 LYS HE3 H 3.639 0.004 1
160 . 31 ASN H H 9.551 0.001 1
161 . 31 ASN HA H 4.163 0.002 1
162 . 31 ASN HB2 H 2.863 0.001 1
163 . 31 ASN HB3 H 2.540 0.006 1
164 . 31 ASN HD21 H 7.506 0.000 1
165 . 31 ASN HD22 H 6.798 0.000 1
stop_
loop_
_Atom_shift_assign_ID_ambiguity
11,12,13,14
18,19,20,21
55,56,57,58,59,60
61
stop_
save_