data_7117
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Complete 1H, 15N, and 13C chemical shift assignments for hybrid atracotoxin
;
_BMRB_accession_number 7117
_BMRB_flat_file_name bmr7117.str
_Entry_type original
_Submission_date 2006-05-17
_Accession_date 2006-05-17
_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 Sollod Brianna L. .
2 Maciejewski Mark W. .
3 King Glenn F. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 206
"13C chemical shifts" 148
"15N chemical shifts" 43
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-05-18 original author .
stop_
_Original_release_date 2007-05-18
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'A dual target, self-synergizing peptide toxin from spider venom'
_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 Sollod Brianna L. .
2 Gunning Simon J. .
3 Maciejewski Mark W. .
4 Nicholson Graham M. .
5 King Glenn F. .
stop_
_Journal_abbreviation 'in preparation'
_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 'Hybrid atracotoxin'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Hybrid atracotoxin' $Hybrid_atracotoxin
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state protein
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
loop_
_Biological_function
'Insect toxin'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Hybrid_atracotoxin
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Hybrid atracotoxin'
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 39
_Mol_residue_sequence
;
GSCVPVDQPCSLNTQPCCDD
ATCTQERNENGHTVYYCRA
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 GLY 2 2 SER 3 3 CYS 4 4 VAL 5 5 PRO
6 6 VAL 7 7 ASP 8 8 GLN 9 9 PRO 10 10 CYS
11 11 SER 12 12 LEU 13 13 ASN 14 14 THR 15 15 GLN
16 16 PRO 17 17 CYS 18 18 CYS 19 19 ASP 20 20 ASP
21 21 ALA 22 22 THR 23 23 CYS 24 24 THR 25 25 GLN
26 26 GLU 27 27 ARG 28 28 ASN 29 29 GLU 30 30 ASN
31 31 GLY 32 32 HIS 33 33 THR 34 34 VAL 35 35 TYR
36 36 TYR 37 37 CYS 38 38 ARG 39 39 ALA
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-11-15
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 2H1Z "Structure Of A Dual-Target Spider Toxin" 100.00 39 100.00 100.00 3.56e-19
EMBL CDF44169 "Omega/Kappa-hexatoxin-Hv1h insecticidal toxin [Hadronyche versuta]" 94.87 76 100.00 100.00 1.15e-18
SP S0F209 "RecName: Full=Omega/Kappa-hexatoxin-Hv1h; Flags: Precursor [Hadronyche versuta]" 94.87 76 100.00 100.00 1.15e-18
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Hybrid_atracotoxin 'Australian funnel-web spider' 6904 Eukaryota Metazoa Hadronyche versuta
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$Hybrid_atracotoxin 'recombinant technology' 'Escherichia coli' Escherichia coli BL21 Plasmid pBLS1
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
$Hybrid_atracotoxin 1 mM '[U-15N; U-13C]'
NaCl 50 mM .
'Sodium phosphate' 20 mM .
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_600Mhz
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Innova
_Field_strength 600
_Details .
save_
save_500Mhz
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Innova
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_HNHA_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $sample_1
save_
save_3D_HNHB_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHB'
_Sample_label $sample_1
save_
save_3D_HNCO_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HNCACB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)HN_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)HN'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_(H)CC(CO)HN-TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D (H)CC(CO)HN-TOCSY'
_Sample_label $sample_1
save_
save_3D_H(CC)(CO)HN-TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CC)(CO)HN-TOCSY'
_Sample_label $sample_1
save_
save_3D_15N-edited_NOESY-HSQC_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-edited NOESY-HSQC'
_Sample_label $sample_1
save_
save_3D_13C-edited_NOESY-HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-edited NOESY-HSQC'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.0 0.1 pH
pressure 1 0 atm
temperature 298 1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_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 protons' ppm 0.0 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
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_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_referencing
_Mol_system_component_name 'Hybrid atracotoxin'
_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 3.95 0.02 1
2 1 1 GLY HA3 H 3.95 0.02 1
3 1 1 GLY C C 170.4 0.3 1
4 1 1 GLY CA C 43.3 0.3 1
5 2 2 SER H H 8.76 0.02 1
6 2 2 SER HA H 4.59 0.02 1
7 2 2 SER HB2 H 3.89 0.02 1
8 2 2 SER HB3 H 3.89 0.02 1
9 2 2 SER C C 173.1 0.3 1
10 2 2 SER CA C 58.3 0.3 1
11 2 2 SER CB C 64.0 0.3 1
12 2 2 SER N N 115.6 0.2 1
13 3 3 CYS H H 7.99 0.02 1
14 3 3 CYS HA H 5.05 0.02 1
15 3 3 CYS HB2 H 3.01 0.02 2
16 3 3 CYS HB3 H 3.00 0.02 2
17 3 3 CYS C C 173.3 0.3 1
18 3 3 CYS CA C 53.5 0.3 1
19 3 3 CYS CB C 43.8 0.3 1
20 3 3 CYS N N 116.2 0.2 1
21 4 4 VAL H H 9.24 0.02 1
22 4 4 VAL HA H 4.24 0.02 1
23 4 4 VAL HB H 2.09 0.02 1
24 4 4 VAL HG1 H 1.05 0.02 1
25 4 4 VAL HG2 H 0.89 0.02 1
26 4 4 VAL C C 172.8 0.3 1
27 4 4 VAL CA C 60.8 0.3 1
28 4 4 VAL CB C 33.6 0.3 1
29 4 4 VAL CG1 C 22.3 0.3 1
30 4 4 VAL CG2 C 21.8 0.3 1
31 4 4 VAL N N 125.0 0.2 1
32 5 5 PRO HA H 4.13 0.02 1
33 5 5 PRO HB2 H 2.36 0.02 2
34 5 5 PRO HB3 H 1.70 0.02 2
35 5 5 PRO HG2 H 1.93 0.02 2
36 5 5 PRO HG3 H 2.03 0.02 2
37 5 5 PRO HD2 H 3.44 0.02 2
38 5 5 PRO HD3 H 4.26 0.02 2
39 5 5 PRO C C 174.5 0.3 1
40 5 5 PRO CA C 62.5 0.3 1
41 5 5 PRO CB C 32.9 0.3 1
42 5 5 PRO CG C 27.8 0.3 1
43 5 5 PRO CD C 51.8 0.3 1
44 6 6 VAL H H 7.99 0.02 1
45 6 6 VAL HA H 3.32 0.02 1
46 6 6 VAL HB H 1.90 0.02 1
47 6 6 VAL HG1 H 0.92 0.02 1
48 6 6 VAL HG2 H 0.98 0.02 1
49 6 6 VAL C C 175.4 0.3 1
50 6 6 VAL CA C 65.2 0.3 1
51 6 6 VAL CB C 31.6 0.3 1
52 6 6 VAL CG1 C 21.1 0.3 1
53 6 6 VAL CG2 C 23.5 0.3 1
54 6 6 VAL N N 119.2 0.2 1
55 7 7 ASP H H 9.03 0.02 1
56 7 7 ASP HA H 4.48 0.02 1
57 7 7 ASP HB2 H 3.21 0.02 1
58 7 7 ASP HB3 H 2.89 0.02 1
59 7 7 ASP C C 174.8 0.3 1
60 7 7 ASP CA C 56.9 0.3 1
61 7 7 ASP CB C 38.2 0.3 1
62 7 7 ASP N N 119.3 0.2 1
63 8 8 GLN H H 7.74 0.02 1
64 8 8 GLN HA H 4.94 0.02 1
65 8 8 GLN HB2 H 2.14 0.02 2
66 8 8 GLN HB3 H 2.17 0.02 2
67 8 8 GLN HG2 H 2.31 0.02 2
68 8 8 GLN HG3 H 2.33 0.02 2
69 8 8 GLN HE21 H 7.60 0.02 2
70 8 8 GLN HE22 H 6.96 0.02 2
71 8 8 GLN C C 173.5 0.3 1
72 8 8 GLN CA C 53.4 0.3 1
73 8 8 GLN CB C 27.8 0.3 1
74 8 8 GLN CG C 34.1 0.3 1
75 8 8 GLN N N 116.8 0.2 1
76 8 8 GLN NE2 N 113.7 0.2 1
77 9 9 PRO HA H 4.40 0.02 1
78 9 9 PRO HB2 H 1.71 0.02 1
79 9 9 PRO HB3 H 2.06 0.02 1
80 9 9 PRO HG2 H 2.08 0.02 1
81 9 9 PRO HG3 H 1.79 0.02 1
82 9 9 PRO HD2 H 3.71 0.02 1
83 9 9 PRO HD3 H 3.85 0.02 1
84 9 9 PRO C C 174.8 0.3 1
85 9 9 PRO CA C 62.9 0.3 1
86 9 9 PRO CB C 32.7 0.3 1
87 9 9 PRO CG C 27.6 0.3 1
88 9 9 PRO CD C 51.1 0.3 1
89 10 10 CYS H H 7.90 0.02 1
90 10 10 CYS HA H 5.05 0.02 1
91 10 10 CYS HB2 H 3.30 0.02 1
92 10 10 CYS HB3 H 3.45 0.02 1
93 10 10 CYS C C 172.0 0.3 1
94 10 10 CYS CA C 53.6 0.3 1
95 10 10 CYS CB C 49.7 0.3 1
96 10 10 CYS N N 115.8 0.2 1
97 11 11 SER H H 8.29 0.02 1
98 11 11 SER HA H 4.28 0.02 1
99 11 11 SER HB2 H 3.76 0.02 2
100 11 11 SER HB3 H 3.74 0.02 2
101 11 11 SER C C 174.9 0.3 1
102 11 11 SER CA C 56.9 0.3 1
103 11 11 SER CB C 64.9 0.3 1
104 11 11 SER N N 112.3 0.2 1
105 12 12 LEU H H 8.29 0.02 1
106 12 12 LEU HA H 3.89 0.02 1
107 12 12 LEU HB2 H 1.41 0.02 2
108 12 12 LEU HB3 H 1.37 0.02 2
109 12 12 LEU HG H 1.19 0.02 1
110 12 12 LEU HD1 H 0.78 0.02 1
111 12 12 LEU HD2 H 0.84 0.02 1
112 12 12 LEU C C 177.4 0.3 1
113 12 12 LEU CA C 56.5 0.3 1
114 12 12 LEU CB C 41.3 0.3 1
115 12 12 LEU CG C 26.9 0.3 1
116 12 12 LEU CD1 C 22.8 0.3 1
117 12 12 LEU CD2 C 25.0 0.3 1
118 12 12 LEU N N 124.6 0.2 1
119 13 13 ASN H H 8.41 0.02 1
120 13 13 ASN HA H 4.66 0.02 1
121 13 13 ASN HB2 H 2.89 0.02 2
122 13 13 ASN HB3 H 2.80 0.02 2
123 13 13 ASN HD21 H 7.55 0.02 2
124 13 13 ASN HD22 H 6.85 0.02 2
125 13 13 ASN C C 175.6 0.3 1
126 13 13 ASN CA C 53.6 0.3 1
127 13 13 ASN CB C 38.4 0.3 1
128 13 13 ASN CG C 177.7 0.3 1
129 13 13 ASN N N 113.8 0.2 1
130 13 13 ASN ND2 N 112.9 0.2 1
131 14 14 THR H H 7.32 0.02 1
132 14 14 THR HA H 4.56 0.02 1
133 14 14 THR HB H 4.43 0.02 1
134 14 14 THR HG2 H 1.06 0.02 1
135 14 14 THR C C 174.0 0.3 1
136 14 14 THR CA C 60.5 0.3 1
137 14 14 THR CB C 68.8 0.3 1
138 14 14 THR CG2 C 21.4 0.3 1
139 14 14 THR N N 110.4 0.2 1
140 15 15 GLN H H 8.15 0.02 1
141 15 15 GLN HA H 4.50 0.02 1
142 15 15 GLN HB2 H 2.01 0.02 2
143 15 15 GLN HB3 H 1.93 0.02 2
144 15 15 GLN HG2 H 2.42 0.02 1
145 15 15 GLN HG3 H 2.42 0.02 1
146 15 15 GLN HE21 H 7.32 0.02 2
147 15 15 GLN HE22 H 6.78 0.02 2
148 15 15 GLN C C 173.7 0.3 1
149 15 15 GLN CA C 55.0 0.3 1
150 15 15 GLN CB C 28.8 0.3 1
151 15 15 GLN CG C 34.1 0.3 1
152 15 15 GLN CD C 180.2 0.3 1
153 15 15 GLN N N 122.7 0.2 1
154 15 15 GLN NE2 N 111.0 0.2 1
155 16 16 PRO HA H 4.55 0.02 1
156 16 16 PRO HB2 H 2.35 0.02 2
157 16 16 PRO HB3 H 2.00 0.02 2
158 16 16 PRO HG2 H 1.94 0.02 1
159 16 16 PRO HG3 H 2.07 0.02 1
160 16 16 PRO HD2 H 3.76 0.02 2
161 16 16 PRO HD3 H 3.78 0.02 2
162 16 16 PRO C C 177.0 0.3 1
163 16 16 PRO CA C 62.2 0.3 1
164 16 16 PRO CB C 32.7 0.3 1
165 16 16 PRO CG C 27.1 0.3 1
166 16 16 PRO CD C 50.6 0.3 1
167 17 17 CYS H H 8.73 0.02 1
168 17 17 CYS HA H 5.04 0.02 1
169 17 17 CYS HB2 H 2.69 0.02 1
170 17 17 CYS HB3 H 3.05 0.02 1
171 17 17 CYS C C 176.2 0.3 1
172 17 17 CYS CA C 55.7 0.3 1
173 17 17 CYS CB C 40.5 0.3 1
174 17 17 CYS N N 117.8 0.2 1
175 18 18 CYS H H 9.62 0.02 1
176 18 18 CYS HA H 4.52 0.02 1
177 18 18 CYS HB2 H 2.54 0.02 1
178 18 18 CYS HB3 H 3.24 0.02 1
179 18 18 CYS C C 174.3 0.3 1
180 18 18 CYS CA C 54.1 0.3 1
181 18 18 CYS CB C 40.7 0.3 1
182 18 18 CYS N N 122.4 0.2 1
183 19 19 ASP H H 8.89 0.02 1
184 19 19 ASP HA H 4.21 0.02 1
185 19 19 ASP HB2 H 2.81 0.02 2
186 19 19 ASP HB3 H 2.60 0.02 2
187 19 19 ASP C C 174.8 0.3 1
188 19 19 ASP CA C 55.9 0.3 1
189 19 19 ASP CB C 39.1 0.3 1
190 19 19 ASP N N 117.0 0.2 1
191 20 20 ASP H H 8.55 0.02 1
192 20 20 ASP HA H 4.49 0.02 1
193 20 20 ASP HB2 H 2.79 0.02 1
194 20 20 ASP HB3 H 2.92 0.02 1
195 20 20 ASP C C 175.5 0.3 1
196 20 20 ASP CA C 55.0 0.3 1
197 20 20 ASP CB C 39.8 0.3 1
198 20 20 ASP N N 114.2 0.2 1
199 21 21 ALA H H 7.48 0.02 1
200 21 21 ALA HA H 4.49 0.02 1
201 21 21 ALA HB H 1.35 0.02 1
202 21 21 ALA C C 175.9 0.3 1
203 21 21 ALA CA C 52.0 0.3 1
204 21 21 ALA CB C 19.6 0.3 1
205 21 21 ALA N N 121.2 0.2 1
206 22 22 THR H H 8.51 0.02 1
207 22 22 THR HA H 4.54 0.02 1
208 22 22 THR HB H 3.92 0.02 1
209 22 22 THR HG2 H 1.15 0.02 1
210 22 22 THR C C 175.6 0.3 1
211 22 22 THR CA C 61.8 0.3 1
212 22 22 THR CB C 71.4 0.3 1
213 22 22 THR CG2 C 21.4 0.3 1
214 22 22 THR N N 113.5 0.2 1
215 23 23 CYS H H 9.68 0.02 1
216 23 23 CYS HA H 4.73 0.02 1
217 23 23 CYS HB2 H 3.16 0.02 2
218 23 23 CYS HB3 H 2.90 0.02 2
219 23 23 CYS C C 172.9 0.3 1
220 23 23 CYS CA C 56.9 0.3 1
221 23 23 CYS CB C 38.5 0.3 1
222 23 23 CYS N N 131.8 0.2 1
223 24 24 THR H H 9.30 0.02 1
224 24 24 THR HA H 4.34 0.02 1
225 24 24 THR HB H 4.22 0.02 1
226 24 24 THR HG2 H 1.27 0.02 1
227 24 24 THR C C 172.6 0.3 1
228 24 24 THR CA C 63.8 0.3 1
229 24 24 THR CB C 71.4 0.3 1
230 24 24 THR CG2 C 20.1 0.3 1
231 24 24 THR N N 129.8 0.2 1
232 25 25 GLN H H 8.73 0.02 1
233 25 25 GLN HA H 3.70 0.02 1
234 25 25 GLN HB2 H 1.90 0.02 2
235 25 25 GLN HB3 H 1.81 0.02 2
236 25 25 GLN HG2 H 1.92 0.02 2
237 25 25 GLN HG3 H 1.73 0.02 2
238 25 25 GLN HE21 H 7.24 0.02 2
239 25 25 GLN HE22 H 6.94 0.02 2
240 25 25 GLN C C 174.7 0.3 1
241 25 25 GLN CA C 56.2 0.3 1
242 25 25 GLN CB C 29.7 0.3 1
243 25 25 GLN CG C 34.5 0.3 1
244 25 25 GLN CD C 179.9 0.3 1
245 25 25 GLN N N 127.8 0.2 1
246 25 25 GLN NE2 N 111.6 0.2 1
247 26 26 GLU H H 9.13 0.02 1
248 26 26 GLU HA H 4.59 0.02 1
249 26 26 GLU HB2 H 1.75 0.02 1
250 26 26 GLU HB3 H 2.00 0.02 1
251 26 26 GLU HG2 H 2.20 0.02 2
252 26 26 GLU HG3 H 2.19 0.02 2
253 26 26 GLU C C 174.8 0.3 1
254 26 26 GLU CA C 54.6 0.3 1
255 26 26 GLU CB C 33.7 0.3 1
256 26 26 GLU CG C 36.4 0.3 1
257 26 26 GLU N N 128.0 0.2 1
258 27 27 ARG H H 8.29 0.02 1
259 27 27 ARG HA H 5.01 0.02 1
260 27 27 ARG HB2 H 1.65 0.02 2
261 27 27 ARG HB3 H 1.63 0.02 2
262 27 27 ARG HG2 H 1.47 0.02 2
263 27 27 ARG HG3 H 1.54 0.02 2
264 27 27 ARG HD2 H 3.07 0.02 2
265 27 27 ARG HD3 H 3.08 0.02 2
266 27 27 ARG HE H 7.11 0.02 1
267 27 27 ARG C C 176.6 0.3 1
268 27 27 ARG CA C 54.6 0.3 1
269 27 27 ARG CB C 32.7 0.3 1
270 27 27 ARG CG C 27.3 0.3 1
271 27 27 ARG CD C 43.4 0.3 1
272 27 27 ARG N N 119.9 0.2 1
273 27 27 ARG NE N 112.6 0.2 1
274 28 28 ASN H H 8.65 0.02 1
275 28 28 ASN HA H 4.87 0.02 1
276 28 28 ASN HB2 H 3.41 0.02 1
277 28 28 ASN HB3 H 2.90 0.02 1
278 28 28 ASN HD21 H 7.72 0.02 2
279 28 28 ASN HD22 H 7.20 0.02 2
280 28 28 ASN C C 177.1 0.3 1
281 28 28 ASN CA C 50.9 0.3 1
282 28 28 ASN CB C 39.0 0.3 1
283 28 28 ASN CG C 177.0 0.3 1
284 28 28 ASN N N 122.3 0.2 1
285 28 28 ASN ND2 N 112.3 0.2 1
286 29 29 GLU H H 9.20 0.02 1
287 29 29 GLU HA H 4.15 0.02 1
288 29 29 GLU HB2 H 2.05 0.02 2
289 29 29 GLU HB3 H 2.03 0.02 2
290 29 29 GLU HG2 H 2.29 0.02 2
291 29 29 GLU HG3 H 2.26 0.02 2
292 29 29 GLU C C 176.7 0.3 1
293 29 29 GLU CA C 58.7 0.3 1
294 29 29 GLU CB C 29.1 0.3 1
295 29 29 GLU CG C 35.7 0.3 1
296 29 29 GLU N N 119.6 0.2 1
297 30 30 ASN H H 7.80 0.02 1
298 30 30 ASN HA H 4.79 0.02 1
299 30 30 ASN HB2 H 2.56 0.02 1
300 30 30 ASN HB3 H 2.89 0.02 1
301 30 30 ASN HD21 H 7.57 0.02 2
302 30 30 ASN HD22 H 6.97 0.02 2
303 30 30 ASN C C 175.3 0.3 1
304 30 30 ASN CA C 52.7 0.3 1
305 30 30 ASN CB C 39.1 0.3 1
306 30 30 ASN CG C 177.0 0.3 1
307 30 30 ASN N N 116.2 0.2 1
308 30 30 ASN ND2 N 112.5 0.2 1
309 31 31 GLY H H 8.21 0.02 1
310 31 31 GLY HA2 H 4.16 0.02 2
311 31 31 GLY HA3 H 3.62 0.02 2
312 31 31 GLY C C 174.2 0.3 1
313 31 31 GLY CA C 45.3 0.3 1
314 31 31 GLY N N 107.0 0.2 1
315 32 32 HIS H H 7.95 0.02 1
316 32 32 HIS HA H 4.87 0.02 1
317 32 32 HIS HB2 H 3.24 0.02 2
318 32 32 HIS HB3 H 3.08 0.02 2
319 32 32 HIS C C 174.5 0.3 1
320 32 32 HIS CA C 54.3 0.3 1
321 32 32 HIS CB C 30.8 0.3 1
322 32 32 HIS N N 119.4 0.2 1
323 33 33 THR H H 8.77 0.02 1
324 33 33 THR HA H 4.66 0.02 1
325 33 33 THR HB H 3.99 0.02 1
326 33 33 THR HG2 H 1.08 0.02 1
327 33 33 THR C C 174.0 0.3 1
328 33 33 THR CA C 63.6 0.3 1
329 33 33 THR CB C 69.2 0.3 1
330 33 33 THR CG2 C 22.3 0.3 1
331 33 33 THR N N 120.3 0.2 1
332 34 34 VAL H H 8.69 0.02 1
333 34 34 VAL HA H 4.60 0.02 1
334 34 34 VAL HB H 2.22 0.02 1
335 34 34 VAL HG1 H 0.95 0.02 1
336 34 34 VAL HG2 H 0.87 0.02 1
337 34 34 VAL C C 172.5 0.3 1
338 34 34 VAL CA C 60.0 0.3 1
339 34 34 VAL CB C 35.6 0.3 1
340 34 34 VAL CG1 C 22.3 0.3 1
341 34 34 VAL CG2 C 19.3 0.3 1
342 34 34 VAL N N 123.3 0.2 1
343 35 35 TYR H H 7.97 0.02 1
344 35 35 TYR HA H 5.45 0.02 1
345 35 35 TYR HB2 H 2.95 0.02 1
346 35 35 TYR HB3 H 2.73 0.02 1
347 35 35 TYR HD1 H 6.94 0.02 1
348 35 35 TYR HD2 H 6.94 0.02 1
349 35 35 TYR HE1 H 6.81 0.02 1
350 35 35 TYR HE2 H 6.81 0.02 1
351 35 35 TYR C C 176.0 0.3 1
352 35 35 TYR CA C 56.6 0.3 1
353 35 35 TYR CB C 41.4 0.3 1
354 35 35 TYR N N 119.2 0.2 1
355 36 36 TYR H H 8.56 0.02 1
356 36 36 TYR HA H 4.89 0.02 1
357 36 36 TYR HB2 H 2.50 0.02 2
358 36 36 TYR HB3 H 2.45 0.02 2
359 36 36 TYR HD1 H 6.66 0.02 1
360 36 36 TYR HD2 H 6.66 0.02 1
361 36 36 TYR HE1 H 6.65 0.02 1
362 36 36 TYR HE2 H 6.65 0.02 1
363 36 36 TYR C C 177.0 0.3 1
364 36 36 TYR CA C 57.1 0.3 1
365 36 36 TYR CB C 44.3 0.3 1
366 36 36 TYR N N 120.4 0.2 1
367 37 37 CYS H H 8.71 0.02 1
368 37 37 CYS HA H 4.92 0.02 1
369 37 37 CYS HB2 H 3.21 0.02 1
370 37 37 CYS HB3 H 2.71 0.02 1
371 37 37 CYS C C 175.3 0.3 1
372 37 37 CYS CA C 55.9 0.3 1
373 37 37 CYS CB C 40.7 0.3 1
374 37 37 CYS N N 121.4 0.2 1
375 38 38 ARG H H 8.92 0.02 1
376 38 38 ARG HA H 4.99 0.02 1
377 38 38 ARG HB2 H 2.03 0.02 2
378 38 38 ARG HB3 H 2.04 0.02 2
379 38 38 ARG HG2 H 1.72 0.02 2
380 38 38 ARG HG3 H 1.75 0.02 2
381 38 38 ARG HD2 H 2.99 0.02 1
382 38 38 ARG HD3 H 3.58 0.02 1
383 38 38 ARG HE H 8.48 0.02 1
384 38 38 ARG C C 175.3 0.3 1
385 38 38 ARG CA C 53.0 0.3 1
386 38 38 ARG CB C 33.4 0.3 1
387 38 38 ARG CG C 25.5 0.3 1
388 38 38 ARG CD C 43.0 0.3 1
389 38 38 ARG N N 124.5 0.2 1
390 38 38 ARG NE N 114.6 0.2 1
391 39 39 ALA H H 8.65 0.02 1
392 39 39 ALA HA H 4.22 0.02 1
393 39 39 ALA HB H 1.36 0.02 1
394 39 39 ALA C C 175.3 0.3 1
395 39 39 ALA CA C 53.6 0.3 1
396 39 39 ALA CB C 20.2 0.3 1
397 39 39 ALA N N 132.7 0.2 1
stop_
save_