data_7330
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution Structure of BmKalphaIT01, an alpha-insect toxin from the Venom of the Chinese Scorpion Buthus martensi Karsch
;
_BMRB_accession_number 7330
_BMRB_flat_file_name bmr7330.str
_Entry_type original
_Submission_date 2006-11-08
_Accession_date 2006-11-15
_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 Tong X. T. .
2 Chen X. . .
3 Wu H. M. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 374
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-10-09 original author .
stop_
_Original_release_date 2007-10-09
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution Structure of BmKalphaIT01, an alpha-insect toxin from the Venom of the Chinese Scorpion Buthus martensi Karsch'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 17877370
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Tong X. T. .
2 Zhu J. . .
3 Ma Y. G. .
4 Chen X. . .
5 Wu G. . .
6 He F. H. .
7 Cao C. . .
8 Wu H. M. .
stop_
_Journal_abbreviation Biochemistry
_Journal_volume 46
_Journal_issue 40
_Journal_CSD 0353
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 11322
_Page_last 11330
_Year 2007
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name Alpha-neurotoxin_TX12
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Alpha-neurotoxin_TX12 $Alpha-neurotoxin_TX12
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Alpha-neurotoxin_TX12
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Alpha-neurotoxin_TX12
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 64
_Mol_residue_sequence
;
VRDAYIAQNYNCVYHCARDA
YCNELCTKNGAKSGSCPYLG
EHKFACYCKDLPDNVPIRVP
GKCH
;
loop_
_Residue_seq_code
_Residue_label
1 VAL 2 ARG 3 ASP 4 ALA 5 TYR
6 ILE 7 ALA 8 GLN 9 ASN 10 TYR
11 ASN 12 CYS 13 VAL 14 TYR 15 HIS
16 CYS 17 ALA 18 ARG 19 ASP 20 ALA
21 TYR 22 CYS 23 ASN 24 GLU 25 LEU
26 CYS 27 THR 28 LYS 29 ASN 30 GLY
31 ALA 32 LYS 33 SER 34 GLY 35 SER
36 CYS 37 PRO 38 TYR 39 LEU 40 GLY
41 GLU 42 HIS 43 LYS 44 PHE 45 ALA
46 CYS 47 TYR 48 CYS 49 LYS 50 ASP
51 LEU 52 PRO 53 ASP 54 ASN 55 VAL
56 PRO 57 ILE 58 ARG 59 VAL 60 PRO
61 GLY 62 LYS 63 CYS 64 HIS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-10-25
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 1OMY "Crystal Structure Of A Recombinant Alpha-Insect Toxin Bmkait1 From The Scorpion Buthus Martensii Karsch" 100.00 65 100.00 100.00 1.45e-38
PDB 2E0H "Solution Structure Of Bmkalphait01, An Alpha-Insect Toxin From The Venom Of The Chinese Scorpion Buthus Martensi Karsch" 100.00 64 100.00 100.00 2.17e-38
GB AAG39640 "putative mammalian neurotoxin TX12 [Mesobuthus martensii]" 100.00 85 100.00 100.00 2.67e-39
GB AAV88456 "sodium toxin peptide BmKTb [Mesobuthus martensii]" 100.00 85 98.44 100.00 2.42e-38
GB AAV88457 "sodium toxin peptide BmKTb' [Mesobuthus martensii]" 98.44 85 98.41 100.00 1.02e-37
SP Q9GQW3 "RecName: Full=Toxin BmKaIT1; Short=BmKalphaIT1; AltName: Full=Alpha-neurotoxin IT01; AltName: Full=Alpha-neurotoxin TX12; AltNa" 100.00 85 100.00 100.00 2.67e-39
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
_Details
$Alpha-neurotoxin_TX12 'Chinese armor-tail scorpion' 34649 . Eukaryota Metazoa Mesobuthus martensii 'Buthus martensi Karsch, Scorpion from Henan province of P.R. China'
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
$Alpha-neurotoxin_TX12 'recombinant technology' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '1.4mM BmKalphaIT01; 20mM phosphate buffer; 90% H2O, 10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Alpha-neurotoxin_TX12 1.4 mM none
'phosphate buffer' 20 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details '1.4mM BmKalphaIT01; 20mM phosphate buffer; 100% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Alpha-neurotoxin_TX12 1.4 mM none
'phosphate buffer' 20 mM .
D2O 100 % .
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Saveframe_category software
_Name VNMR
_Version 6.1B
loop_
_Vendor
_Address
_Electronic_address
'Carlisle, M., Steele, D., Miller, M.' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version 1994
loop_
_Vendor
_Address
_Electronic_address
'Xia, T.-H., Bartel, C.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_AMBER
_Saveframe_category software
_Name AMBER
_Version 5.0
loop_
_Vendor
_Address
_Electronic_address
'Kollman, P.A., Case, D., Merz, K., Cheatham, T., Simmerling, C., Pharmaceuticals, V.' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label $sample_1
save_
save_2D_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label $sample_1
save_
save_DQF-COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_Sample_label $sample_1
save_
save_2D_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label $sample_2
save_
save_2D_TOCSY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label $sample_2
save_
save_2D_TOCSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_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' . . .
pH 4.9 . pH
pressure 1 . atm
temperature 300 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
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 NOESY'
'2D TOCSY'
DQF-COSY
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 Alpha-neurotoxin_TX12
_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 VAL HA H 4.17 . .
2 1 1 VAL HB H 1.59 . .
3 1 1 VAL HG1 H 0.87 . .
4 1 1 VAL HG2 H 0.76 . .
5 2 2 ARG H H 8.79 . .
6 2 2 ARG HA H 4.15 . .
7 2 2 ARG HB2 H 2.01 . .
8 2 2 ARG HB3 H 1.70 . .
9 2 2 ARG HD2 H 3.08 . .
10 2 2 ARG HD3 H 3.08 . .
11 2 2 ARG HE H 7.69 . .
12 2 2 ARG HG2 H 1.50 . .
13 2 2 ARG HG3 H 1.32 . .
14 3 3 ASP H H 8.42 . .
15 3 3 ASP HA H 5.35 . .
16 3 3 ASP HB2 H 2.65 . .
17 3 3 ASP HB3 H 2.48 . .
18 4 4 ALA H H 8.05 . .
19 4 4 ALA HA H 4.32 . .
20 4 4 ALA HB H 1.30 . .
21 5 5 TYR H H 8.61 . .
22 5 5 TYR HA H 5.19 . .
23 5 5 TYR HB2 H 2.93 . .
24 5 5 TYR HB3 H 2.93 . .
25 5 5 TYR HD1 H 7.34 . .
26 5 5 TYR HD2 H 7.34 . .
27 5 5 TYR HE1 H 6.98 . .
28 5 5 TYR HE2 H 6.98 . .
29 6 6 ILE H H 6.44 . .
30 6 6 ILE HA H 4.12 . .
31 6 6 ILE HB H 1.80 . .
32 6 6 ILE HD1 H 0.70 . .
33 6 6 ILE HG12 H 1.78 . .
34 6 6 ILE HG13 H 1.36 . .
35 6 6 ILE HG2 H 0.74 . .
36 7 7 ALA H H 7.88 . .
37 7 7 ALA HA H 5.34 . .
38 7 7 ALA HB H 0.93 . .
39 8 8 GLN H H 8.94 . .
40 8 8 GLN HA H 4.47 . .
41 8 8 GLN HB2 H 1.63 . .
42 8 8 GLN HB3 H 1.26 . .
43 8 8 GLN HE21 H 6.47 . .
44 8 8 GLN HE22 H 6.40 . .
45 8 8 GLN HG2 H 1.47 . .
46 8 8 GLN HG3 H 1.40 . .
47 9 9 ASN H H 8.27 . .
48 9 9 ASN HA H 4.19 . .
49 9 9 ASN HB2 H 2.34 . .
50 9 9 ASN HB3 H 2.13 . .
51 9 9 ASN HD21 H 6.74 . .
52 9 9 ASN HD22 H 7.30 . .
53 10 10 TYR H H 7.87 . .
54 10 10 TYR HA H 4.29 . .
55 10 10 TYR HB2 H 2.46 . .
56 10 10 TYR HB3 H 1.79 . .
57 10 10 TYR HD1 H 7.08 . .
58 10 10 TYR HD2 H 7.08 . .
59 10 10 TYR HE1 H 6.79 . .
60 10 10 TYR HE2 H 6.79 . .
61 11 11 ASN H H 9.12 . .
62 11 11 ASN HA H 4.19 . .
63 11 11 ASN HB2 H 3.90 . .
64 11 11 ASN HB3 H 2.24 . .
65 11 11 ASN HD21 H 7.04 . .
66 11 11 ASN HD22 H 6.34 . .
67 12 12 CYS H H 8.15 . .
68 12 12 CYS HA H 5.10 . .
69 12 12 CYS HB2 H 3.14 . .
70 12 12 CYS HB3 H 2.27 . .
71 13 13 VAL H H 8.22 . .
72 13 13 VAL HA H 4.49 . .
73 13 13 VAL HB H 2.57 . .
74 13 13 VAL HG1 H 0.52 . .
75 13 13 VAL HG2 H 0.48 . .
76 14 14 TYR H H 9.05 . .
77 14 14 TYR HA H 4.50 . .
78 14 14 TYR HB2 H 2.83 . .
79 14 14 TYR HB3 H 2.73 . .
80 14 14 TYR HD1 H 7.14 . .
81 14 14 TYR HD2 H 7.14 . .
82 14 14 TYR HE1 H 6.47 . .
83 14 14 TYR HE2 H 6.47 . .
84 15 15 HIS H H 8.65 . .
85 15 15 HIS HA H 5.11 . .
86 15 15 HIS HB2 H 3.28 . .
87 15 15 HIS HB3 H 3.22 . .
88 15 15 HIS HD2 H 8.58 . .
89 15 15 HIS HE1 H 7.40 . .
90 16 16 CYS H H 8.20 . .
91 16 16 CYS HA H 4.21 . .
92 16 16 CYS HB2 H 3.20 . .
93 16 16 CYS HB3 H 3.20 . .
94 17 17 ALA H H 8.88 . .
95 17 17 ALA HA H 4.55 . .
96 17 17 ALA HB H 1.35 . .
97 18 18 ARG H H 7.58 . .
98 18 18 ARG HA H 5.01 . .
99 18 18 ARG HB2 H 2.11 . .
100 18 18 ARG HB3 H 1.92 . .
101 18 18 ARG HD2 H 3.30 . .
102 18 18 ARG HD3 H 3.30 . .
103 18 18 ARG HE H 7.25 . .
104 18 18 ARG HG2 H 1.70 . .
105 18 18 ARG HG3 H 1.70 . .
106 19 19 ASP H H 9.01 . .
107 19 19 ASP HA H 4.15 . .
108 19 19 ASP HB2 H 2.88 . .
109 19 19 ASP HB3 H 2.69 . .
110 20 20 ALA H H 8.94 . .
111 20 20 ALA HA H 4.09 . .
112 20 20 ALA HB H 1.48 . .
113 21 21 TYR H H 6.82 . .
114 21 21 TYR HA H 4.32 . .
115 21 21 TYR HB2 H 3.39 . .
116 21 21 TYR HB3 H 2.96 . .
117 21 21 TYR HD1 H 7.11 . .
118 21 21 TYR HD2 H 7.11 . .
119 21 21 TYR HE1 H 6.81 . .
120 21 21 TYR HE2 H 6.81 . .
121 22 22 CYS H H 6.88 . .
122 22 22 CYS HA H 4.23 . .
123 22 22 CYS HB2 H 2.74 . .
124 22 22 CYS HB3 H 2.32 . .
125 23 23 ASN H H 9.16 . .
126 23 23 ASN HA H 4.02 . .
127 23 23 ASN HB2 H 2.84 . .
128 23 23 ASN HB3 H 2.79 . .
129 23 23 ASN HD21 H 7.66 . .
130 23 23 ASN HD22 H 6.91 . .
131 24 24 GLU H H 7.92 . .
132 24 24 GLU HA H 3.81 . .
133 24 24 GLU HB2 H 2.06 . .
134 24 24 GLU HB3 H 2.00 . .
135 24 24 GLU HG2 H 2.30 . .
136 24 24 GLU HG3 H 2.17 . .
137 25 25 LEU H H 7.51 . .
138 25 25 LEU HA H 3.76 . .
139 25 25 LEU HB2 H 1.32 . .
140 25 25 LEU HB3 H 0.99 . .
141 25 25 LEU HD1 H 0.26 . .
142 25 25 LEU HD2 H -0.12 . .
143 25 25 LEU HG H 0.85 . .
144 26 26 CYS H H 8.78 . .
145 26 26 CYS HA H 3.96 . .
146 26 26 CYS HB2 H 2.57 . .
147 26 26 CYS HB3 H 2.57 . .
148 27 27 THR H H 8.21 . .
149 27 27 THR HA H 4.29 . .
150 27 27 THR HB H 4.14 . .
151 27 27 THR HG2 H 1.12 . .
152 28 28 LYS H H 8.30 . .
153 28 28 LYS HA H 4.13 . .
154 28 28 LYS HB2 H 2.00 . .
155 28 28 LYS HB3 H 1.83 . .
156 28 28 LYS HD2 H 1.60 . .
157 28 28 LYS HD3 H 1.60 . .
158 28 28 LYS HE2 H 2.90 . .
159 28 28 LYS HE3 H 2.90 . .
160 28 28 LYS HG2 H 1.47 . .
161 28 28 LYS HG3 H 1.47 . .
162 28 28 LYS HZ H 7.50 . .
163 29 29 ASN H H 7.03 . .
164 29 29 ASN HA H 4.65 . .
165 29 29 ASN HB2 H 2.99 . .
166 29 29 ASN HB3 H 2.39 . .
167 29 29 ASN HD21 H 7.36 . .
168 29 29 ASN HD22 H 7.52 . .
169 30 30 GLY H H 7.69 . .
170 30 30 GLY HA2 H 4.15 . .
171 30 30 GLY HA3 H 3.74 . .
172 31 31 ALA H H 7.90 . .
173 31 31 ALA HA H 4.69 . .
174 31 31 ALA HB H 1.25 . .
175 32 32 LYS H H 7.84 . .
176 32 32 LYS HA H 4.14 . .
177 32 32 LYS HB2 H 1.78 . .
178 32 32 LYS HB3 H 1.67 . .
179 32 32 LYS HD2 H 1.54 . .
180 32 32 LYS HD3 H 1.54 . .
181 32 32 LYS HE2 H 2.99 . .
182 32 32 LYS HE3 H 2.99 . .
183 32 32 LYS HG2 H 1.45 . .
184 32 32 LYS HG3 H 1.45 . .
185 32 32 LYS HZ H 8.56 . .
186 33 33 SER H H 7.45 . .
187 33 33 SER HA H 4.50 . .
188 33 33 SER HB2 H 3.96 . .
189 33 33 SER HB3 H 3.91 . .
190 34 34 GLY H H 8.71 . .
191 34 34 GLY HA2 H 5.09 . .
192 34 34 GLY HA3 H 3.86 . .
193 35 35 SER H H 8.91 . .
194 35 35 SER HA H 4.60 . .
195 35 35 SER HB2 H 3.87 . .
196 35 35 SER HB3 H 3.80 . .
197 36 36 CYS H H 9.77 . .
198 36 36 CYS HA H 5.56 . .
199 36 36 CYS HB2 H 3.00 . .
200 36 36 CYS HB3 H 2.93 . .
201 37 37 PRO HA H 4.40 . .
202 37 37 PRO HB2 H 2.20 . .
203 37 37 PRO HB3 H 2.08 . .
204 37 37 PRO HD2 H 3.70 . .
205 37 37 PRO HD3 H 3.70 . .
206 37 37 PRO HG2 H 1.83 . .
207 37 37 PRO HG3 H 1.83 . .
208 38 38 TYR H H 8.06 . .
209 38 38 TYR HA H 3.93 . .
210 38 38 TYR HB2 H 2.93 . .
211 38 38 TYR HB3 H 2.76 . .
212 38 38 TYR HD1 H 6.89 . .
213 38 38 TYR HD2 H 6.89 . .
214 38 38 TYR HE1 H 6.77 . .
215 38 38 TYR HE2 H 6.77 . .
216 39 39 LEU H H 7.20 . .
217 39 39 LEU HA H 4.39 . .
218 39 39 LEU HB2 H 1.38 . .
219 39 39 LEU HB3 H 1.38 . .
220 39 39 LEU HD1 H 0.79 . .
221 39 39 LEU HD2 H 0.74 . .
222 39 39 LEU HG H 1.28 . .
223 40 40 GLY H H 8.03 . .
224 40 40 GLY HA2 H 4.18 . .
225 40 40 GLY HA3 H 3.60 . .
226 41 41 GLU H H 8.47 . .
227 41 41 GLU HA H 3.74 . .
228 41 41 GLU HB2 H 1.80 . .
229 41 41 GLU HB3 H 1.63 . .
230 41 41 GLU HG2 H 1.99 . .
231 41 41 GLU HG3 H 1.99 . .
232 42 42 HIS H H 7.52 . .
233 42 42 HIS HA H 4.47 . .
234 42 42 HIS HB2 H 2.80 . .
235 42 42 HIS HB3 H 2.57 . .
236 42 42 HIS HD2 H 8.30 . .
237 42 42 HIS HE1 H 7.11 . .
238 43 43 LYS H H 8.28 . .
239 43 43 LYS HA H 4.13 . .
240 43 43 LYS HB2 H 2.00 . .
241 43 43 LYS HB3 H 1.84 . .
242 43 43 LYS HD2 H 1.50 . .
243 43 43 LYS HD3 H 1.50 . .
244 43 43 LYS HG2 H 1.46 . .
245 43 43 LYS HG3 H 1.46 . .
246 44 44 PHE H H 8.92 . .
247 44 44 PHE HA H 3.85 . .
248 44 44 PHE HB2 H 2.73 . .
249 44 44 PHE HB3 H 2.67 . .
250 44 44 PHE HD1 H 7.00 . .
251 44 44 PHE HD2 H 7.00 . .
252 44 44 PHE HE1 H 6.79 . .
253 44 44 PHE HE2 H 6.79 . .
254 44 44 PHE HZ H 6.79 . .
255 45 45 ALA H H 7.45 . .
256 45 45 ALA HA H 5.39 . .
257 45 45 ALA HB H 1.31 . .
258 46 46 CYS H H 8.21 . .
259 46 46 CYS HA H 5.43 . .
260 46 46 CYS HB2 H 2.74 . .
261 46 46 CYS HB3 H 2.74 . .
262 47 47 TYR H H 9.23 . .
263 47 47 TYR HA H 4.48 . .
264 47 47 TYR HB2 H 2.68 . .
265 47 47 TYR HB3 H 2.49 . .
266 47 47 TYR HD1 H 5.81 . .
267 47 47 TYR HD2 H 5.81 . .
268 47 47 TYR HE1 H 6.43 . .
269 47 47 TYR HE2 H 6.43 . .
270 48 48 CYS H H 8.72 . .
271 48 48 CYS HA H 5.35 . .
272 48 48 CYS HB2 H 2.90 . .
273 48 48 CYS HB3 H 2.51 . .
274 49 49 LYS H H 8.08 . .
275 49 49 LYS HA H 4.48 . .
276 49 49 LYS HB2 H 1.63 . .
277 49 49 LYS HB3 H 1.46 . .
278 49 49 LYS HD2 H 1.28 . .
279 49 49 LYS HD3 H 1.28 . .
280 49 49 LYS HE2 H 2.98 . .
281 49 49 LYS HE3 H 2.98 . .
282 49 49 LYS HG2 H 1.08 . .
283 49 49 LYS HG3 H 1.08 . .
284 50 50 ASP H H 8.94 . .
285 50 50 ASP HA H 3.86 . .
286 50 50 ASP HB2 H 2.73 . .
287 50 50 ASP HB3 H 2.67 . .
288 51 51 LEU H H 8.83 . .
289 51 51 LEU HA H 4.15 . .
290 51 51 LEU HB2 H 1.97 . .
291 51 51 LEU HB3 H 1.07 . .
292 51 51 LEU HD1 H 0.88 . .
293 51 51 LEU HD2 H 0.65 . .
294 51 51 LEU HG H 1.70 . .
295 52 52 PRO HA H 4.33 . .
296 52 52 PRO HB2 H 2.32 . .
297 52 52 PRO HB3 H 2.02 . .
298 52 52 PRO HD2 H 3.76 . .
299 52 52 PRO HD3 H 3.55 . .
300 52 52 PRO HG2 H 2.39 . .
301 52 52 PRO HG3 H 2.11 . .
302 53 53 ASP H H 8.61 . .
303 53 53 ASP HA H 4.10 . .
304 53 53 ASP HB2 H 2.62 . .
305 53 53 ASP HB3 H 2.46 . .
306 54 54 ASN H H 8.10 . .
307 54 54 ASN HA H 4.49 . .
308 54 54 ASN HB2 H 2.98 . .
309 54 54 ASN HB3 H 2.68 . .
310 54 54 ASN HD21 H 7.55 . .
311 54 54 ASN HD22 H 6.77 . .
312 55 55 VAL H H 7.32 . .
313 55 55 VAL HA H 4.28 . .
314 55 55 VAL HB H 1.89 . .
315 55 55 VAL HG1 H 1.18 . .
316 55 55 VAL HG2 H 1.13 . .
317 56 56 PRO HA H 4.29 . .
318 56 56 PRO HB2 H 2.25 . .
319 56 56 PRO HB3 H 2.20 . .
320 56 56 PRO HD2 H 4.04 . .
321 56 56 PRO HD3 H 3.93 . .
322 56 56 PRO HG2 H 1.92 . .
323 56 56 PRO HG3 H 1.92 . .
324 57 57 ILE H H 7.75 . .
325 57 57 ILE HA H 4.91 . .
326 57 57 ILE HB H 1.82 . .
327 57 57 ILE HD1 H 0.72 . .
328 57 57 ILE HG12 H 1.17 . .
329 57 57 ILE HG13 H 0.90 . .
330 57 57 ILE HG2 H 0.65 . .
331 58 58 ARG H H 8.38 . .
332 58 58 ARG HA H 4.32 . .
333 58 58 ARG HB2 H 1.86 . .
334 58 58 ARG HB3 H 1.18 . .
335 58 58 ARG HD2 H 3.10 . .
336 58 58 ARG HD3 H 3.10 . .
337 58 58 ARG HE H 7.90 . .
338 58 58 ARG HG2 H 1.30 . .
339 58 58 ARG HG3 H 1.30 . .
340 59 59 VAL H H 9.36 . .
341 59 59 VAL HA H 4.88 . .
342 59 59 VAL HB H 2.38 . .
343 59 59 VAL HG1 H 0.94 . .
344 59 59 VAL HG2 H 0.80 . .
345 60 60 PRO HA H 4.29 . .
346 60 60 PRO HB2 H 2.24 . .
347 60 60 PRO HB3 H 2.16 . .
348 60 60 PRO HD2 H 3.70 . .
349 60 60 PRO HD3 H 3.81 . .
350 60 60 PRO HG2 H 1.90 . .
351 60 60 PRO HG3 H 1.81 . .
352 61 61 GLY H H 8.22 . .
353 61 61 GLY HA2 H 4.49 . .
354 61 61 GLY HA3 H 3.74 . .
355 62 62 LYS H H 8.55 . .
356 62 62 LYS HA H 4.43 . .
357 62 62 LYS HB2 H 1.78 . .
358 62 62 LYS HB3 H 1.74 . .
359 62 62 LYS HD2 H 1.69 . .
360 62 62 LYS HD3 H 1.69 . .
361 62 62 LYS HE2 H 3.00 . .
362 62 62 LYS HE3 H 3.00 . .
363 62 62 LYS HG2 H 1.44 . .
364 62 62 LYS HG3 H 1.44 . .
365 63 63 CYS H H 8.54 . .
366 63 63 CYS HA H 5.29 . .
367 63 63 CYS HB2 H 3.73 . .
368 63 63 CYS HB3 H 2.57 . .
369 64 64 HIS H H 9.10 . .
370 64 64 HIS HA H 4.72 . .
371 64 64 HIS HB2 H 3.36 . .
372 64 64 HIS HB3 H 3.00 . .
373 64 64 HIS HD2 H 7.24 . .
374 64 64 HIS HE1 H 8.40 . .
stop_
save_