data_16539
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of nasonin-1
;
_BMRB_accession_number 16539
_BMRB_flat_file_name bmr16539.str
_Entry_type original
_Submission_date 2009-10-05
_Accession_date 2009-10-05
_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 Kouno Takahide . .
2 Tian Caihuan . .
3 Luo Lan . .
4 Zhu Shunyi . .
5 Mizuguchi Mineyuki . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 167
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-08-03 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
16540 'Solution structure of nasonin-1M'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Not known'
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Tian Caihuan . .
2 Kouno Takahide . .
3 Luo Lan . .
4 Mizuguchi Mineyuki . .
5 Zhu Shunyi . .
stop_
_Journal_abbreviation 'Not known'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name nasonin-1
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
nasonin-1 $entity_1
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_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common nasonin-1
_Molecular_mass 3566.036
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 33
_Mol_residue_sequence
;
ACNDRDCSLDCIMKGYNTGS
CVRGSCQCRRTSG
;
loop_
_Residue_seq_code
_Residue_label
1 ALA 2 CYS 3 ASN 4 ASP 5 ARG
6 ASP 7 CYS 8 SER 9 LEU 10 ASP
11 CYS 12 ILE 13 MET 14 LYS 15 GLY
16 TYR 17 ASN 18 THR 19 GLY 20 SER
21 CYS 22 VAL 23 ARG 24 GLY 25 SER
26 CYS 27 GLN 28 CYS 29 ARG 30 ARG
31 THR 32 SER 33 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-11-10
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 2KOZ "Solution Structure Of Nasonin-1" 100.00 33 100.00 100.00 2.15e-13
GB ADD84768 "nasonin-1 precursor [Nasonia vitripennis]" 100.00 56 100.00 100.00 1.76e-14
REF XP_001607888 "PREDICTED: uncharacterized protein LOC100120544 [Nasonia vitripennis]" 100.00 56 100.00 100.00 1.76e-14
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 nasonin-1 2 CYS SG nasonin-1 21 CYS SG
single disulfide nasonin-1 7 CYS SG nasonin-1 26 CYS SG
single disulfide nasonin-1 11 CYS SG nasonin-1 28 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
_Details
$entity_1 . . . . . . 'designed peptide'
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
$entity_1 'chemical 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
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$entity_1 . mM 0.25 0.30 'natural abundance'
'acetic acid' 50 mM . . '[U-100% 2H]'
'sodium chloride' 20 mM . . 'natural abundance'
D2O 5 % . . '[U-100% 2H]'
H2O 95 % . . 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$entity_1 . mM 0.25 0.30 'natural abundance'
'acetic acid' 50 mM . . '[U-100% 2H]'
'sodium chloride' 20 mM . . 'natural abundance'
D2O 100 % . . '[U-100% 2H]'
stop_
save_
############################
# Computer software used #
############################
save_xwinnmr
_Saveframe_category software
_Name xwinnmr
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'peak picking'
stop_
_Details .
save_
save_X-PLOR
_Saveframe_category software
_Name X-PLOR
_Version .
loop_
_Vendor
_Address
_Electronic_address
Brunger . .
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 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_DQF-COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_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_DQF-COSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_2
save_
save_2D_1H-1H_TOCSY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_2
save_
save_2D_1H-1H_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_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 3.5 . pH
pressure 1 . atm
'ionic strength' 50 . mM
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
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 DQF-COSY'
'2D 1H-1H TOCSY'
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 nasonin-1
_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 ALA HA H 4.11 0.02 1
2 1 1 ALA HB H 1.50 0.02 1
3 2 2 CYS H H 8.71 0.02 1
4 2 2 CYS HA H 4.59 0.02 1
5 2 2 CYS HB2 H 2.79 0.02 1
6 2 2 CYS HB3 H 2.70 0.02 1
7 3 3 ASN H H 8.91 0.02 1
8 3 3 ASN HA H 4.95 0.02 1
9 3 3 ASN HB2 H 2.76 0.02 1
10 3 3 ASN HB3 H 2.76 0.02 1
11 4 4 ASP H H 9.06 0.02 1
12 4 4 ASP HA H 4.18 0.02 1
13 4 4 ASP HB2 H 2.65 0.02 1
14 4 4 ASP HB3 H 2.85 0.02 1
15 5 5 ARG H H 8.28 0.02 1
16 5 5 ARG HA H 4.08 0.02 1
17 5 5 ARG HB2 H 1.92 0.02 1
18 5 5 ARG HB3 H 1.92 0.02 1
19 5 5 ARG HD2 H 3.20 0.02 1
20 5 5 ARG HD3 H 3.24 0.02 1
21 5 5 ARG HE H 7.20 0.02 1
22 5 5 ARG HG2 H 1.57 0.02 1
23 5 5 ARG HG3 H 1.73 0.02 1
24 6 6 ASP H H 8.34 0.02 1
25 6 6 ASP HA H 4.38 0.02 1
26 6 6 ASP HB2 H 2.73 0.02 1
27 6 6 ASP HB3 H 2.78 0.02 1
28 7 7 CYS H H 8.58 0.02 1
29 7 7 CYS HA H 4.60 0.02 1
30 7 7 CYS HB2 H 3.27 0.02 1
31 7 7 CYS HB3 H 2.56 0.02 1
32 8 8 SER H H 8.24 0.02 1
33 8 8 SER HA H 3.74 0.02 1
34 8 8 SER HB2 H 4.14 0.02 1
35 8 8 SER HB3 H 4.09 0.02 1
36 9 9 LEU H H 7.70 0.02 1
37 9 9 LEU HA H 4.08 0.02 1
38 9 9 LEU HB2 H 1.87 0.02 1
39 9 9 LEU HB3 H 1.62 0.02 1
40 9 9 LEU HD1 H 0.93 0.02 1
41 9 9 LEU HD2 H 0.91 0.02 1
42 9 9 LEU HG H 1.86 0.02 1
43 10 10 ASP H H 8.48 0.02 1
44 10 10 ASP HA H 4.44 0.02 1
45 10 10 ASP HB2 H 2.82 0.02 1
46 10 10 ASP HB3 H 2.99 0.02 1
47 11 11 CYS H H 8.62 0.02 1
48 11 11 CYS HA H 4.32 0.02 1
49 11 11 CYS HB2 H 2.81 0.02 1
50 11 11 CYS HB3 H 2.57 0.02 1
51 12 12 ILE H H 8.62 0.02 1
52 12 12 ILE HA H 4.34 0.02 1
53 12 12 ILE HB H 1.91 0.02 1
54 12 12 ILE HD1 H 0.87 0.02 1
55 12 12 ILE HG12 H 1.02 0.02 1
56 12 12 ILE HG13 H 1.61 0.02 1
57 12 12 ILE HG2 H 0.97 0.02 1
58 13 13 MET H H 8.19 0.02 1
59 13 13 MET HA H 4.31 0.02 1
60 13 13 MET HB2 H 2.38 0.02 1
61 13 13 MET HB3 H 2.30 0.02 1
62 13 13 MET HG2 H 2.84 0.02 1
63 13 13 MET HG3 H 2.72 0.02 1
64 14 14 LYS H H 7.55 0.02 1
65 14 14 LYS HA H 4.43 0.02 1
66 14 14 LYS HB2 H 2.17 0.02 1
67 14 14 LYS HB3 H 2.38 0.02 1
68 14 14 LYS HD2 H 1.79 0.02 1
69 14 14 LYS HD3 H 1.70 0.02 1
70 14 14 LYS HE2 H 2.99 0.02 1
71 14 14 LYS HE3 H 3.02 0.02 1
72 14 14 LYS HG2 H 1.78 0.02 1
73 14 14 LYS HG3 H 1.61 0.02 1
74 15 15 GLY H H 8.02 0.02 1
75 15 15 GLY HA2 H 4.21 0.02 1
76 15 15 GLY HA3 H 3.78 0.02 1
77 16 16 TYR H H 8.19 0.02 1
78 16 16 TYR HA H 4.48 0.02 1
79 16 16 TYR HB2 H 3.32 0.02 1
80 16 16 TYR HB3 H 2.53 0.02 1
81 16 16 TYR HD1 H 7.00 0.02 1
82 16 16 TYR HD2 H 7.00 0.02 1
83 16 16 TYR HE1 H 6.76 0.02 1
84 16 16 TYR HE2 H 6.76 0.02 1
85 17 17 ASN H H 8.03 0.02 1
86 17 17 ASN HA H 4.74 0.02 1
87 17 17 ASN HB2 H 2.85 0.02 1
88 17 17 ASN HB3 H 2.64 0.02 1
89 18 18 THR H H 7.93 0.02 1
90 18 18 THR HA H 4.42 0.02 1
91 18 18 THR HB H 4.44 0.02 1
92 18 18 THR HG2 H 0.95 0.02 1
93 19 19 GLY H H 8.38 0.02 1
94 19 19 GLY HA2 H 4.68 0.02 1
95 19 19 GLY HA3 H 4.20 0.02 1
96 20 20 SER H H 8.34 0.02 1
97 20 20 SER HA H 4.44 0.02 1
98 20 20 SER HB2 H 3.86 0.02 1
99 20 20 SER HB3 H 3.77 0.02 1
100 21 21 CYS H H 8.81 0.02 1
101 21 21 CYS HA H 4.84 0.02 1
102 21 21 CYS HB2 H 2.98 0.02 1
103 21 21 CYS HB3 H 2.71 0.02 1
104 22 22 VAL H H 9.36 0.02 1
105 22 22 VAL HA H 4.16 0.02 1
106 22 22 VAL HB H 1.87 0.02 1
107 22 22 VAL HG1 H 0.89 0.02 1
108 22 22 VAL HG2 H 0.83 0.02 1
109 23 23 ARG H H 9.63 0.02 1
110 23 23 ARG HA H 3.86 0.02 1
111 23 23 ARG HB2 H 1.84 0.02 1
112 23 23 ARG HB3 H 2.03 0.02 1
113 23 23 ARG HD2 H 3.20 0.02 1
114 23 23 ARG HD3 H 3.28 0.02 1
115 23 23 ARG HE H 7.27 0.02 1
116 23 23 ARG HG2 H 1.61 0.02 1
117 23 23 ARG HG3 H 1.64 0.02 1
118 24 24 GLY H H 8.69 0.02 1
119 24 24 GLY HA2 H 3.62 0.02 1
120 24 24 GLY HA3 H 4.23 0.02 1
121 25 25 SER H H 7.81 0.02 1
122 25 25 SER HA H 4.79 0.02 1
123 25 25 SER HB2 H 3.68 0.02 1
124 25 25 SER HB3 H 3.79 0.02 1
125 26 26 CYS H H 9.00 0.02 1
126 26 26 CYS HA H 4.55 0.02 1
127 26 26 CYS HB2 H 3.11 0.02 1
128 26 26 CYS HB3 H 2.62 0.02 1
129 27 27 GLN H H 8.99 0.02 1
130 27 27 GLN HA H 4.63 0.02 1
131 27 27 GLN HB2 H 2.14 0.02 1
132 27 27 GLN HB3 H 1.91 0.02 1
133 27 27 GLN HG2 H 2.33 0.02 1
134 27 27 GLN HG3 H 2.33 0.02 1
135 28 28 CYS H H 8.72 0.02 1
136 28 28 CYS HA H 5.16 0.02 1
137 28 28 CYS HB2 H 1.30 0.02 1
138 28 28 CYS HB3 H 2.11 0.02 1
139 29 29 ARG H H 8.58 0.02 1
140 29 29 ARG HA H 4.85 0.02 1
141 29 29 ARG HB2 H 1.59 0.02 1
142 29 29 ARG HB3 H 1.82 0.02 1
143 29 29 ARG HD2 H 3.08 0.02 1
144 29 29 ARG HD3 H 3.17 0.02 1
145 29 29 ARG HE H 7.20 0.02 1
146 29 29 ARG HG2 H 1.46 0.02 1
147 29 29 ARG HG3 H 1.46 0.02 1
148 30 30 ARG H H 9.09 0.02 1
149 30 30 ARG HA H 5.04 0.02 1
150 30 30 ARG HB2 H 1.88 0.02 1
151 30 30 ARG HB3 H 2.00 0.02 1
152 30 30 ARG HD2 H 3.19 0.02 1
153 30 30 ARG HD3 H 3.22 0.02 1
154 30 30 ARG HE H 7.14 0.02 1
155 30 30 ARG HG2 H 1.71 0.02 1
156 30 30 ARG HG3 H 1.83 0.02 1
157 31 31 THR H H 8.37 0.02 1
158 31 31 THR HA H 4.40 0.02 1
159 31 31 THR HB H 4.27 0.02 1
160 31 31 THR HG2 H 1.15 0.02 1
161 32 32 SER H H 8.34 0.02 1
162 32 32 SER HA H 4.48 0.02 1
163 32 32 SER HB2 H 3.86 0.02 1
164 32 32 SER HB3 H 3.90 0.02 1
165 33 33 GLY H H 8.17 0.02 1
166 33 33 GLY HA2 H 3.82 0.02 1
167 33 33 GLY HA3 H 3.87 0.02 1
stop_
save_