data_15421
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H and 15N Chemical Shift Assignments of Recombinant Agitoxin2
;
_BMRB_accession_number 15421
_BMRB_flat_file_name bmr15421.str
_Entry_type original
_Submission_date 2007-08-08
_Accession_date 2007-08-08
_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 Anangi Raveendra . .
2 Chuang Woei-Jer . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 215
"15N chemical shifts" 37
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-05-19 update BMRB 'update entry citation'
2009-10-12 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Recombinant expression of margatoxin and agitoxin-2 in Pichia pastoris: an efficient method for production of KV1.3 channel blockers.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 23300835
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Anangi Raveendra . .
2 Koshy Shyny . .
3 Huq Redwan . .
4 Beeton Christine . .
5 Chuang Woei-Jer . .
6 King Glenn F. .
stop_
_Journal_abbreviation 'PLoS ONE'
_Journal_name_full 'PloS one'
_Journal_volume 7
_Journal_issue 12
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first e52965
_Page_last e52965
_Year 2012
_Details .
loop_
_Keyword
Agtoxin
Dynamics
NMR
Pichia
scorpion
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'AgTX2, monomer'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'AgTX2, monomer' $Agitoxin2
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_Agitoxin2
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Agitoxin2
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
loop_
_Biological_function
'potassium channel inhibitor'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 38
_Mol_residue_sequence
;
GVPINVSCTGSPQCIKPCKD
AGMRFGKCMNRKCHCTPK
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 VAL 3 PRO 4 ILE 5 ASN
6 VAL 7 SER 8 CYS 9 THR 10 GLY
11 SER 12 PRO 13 GLN 14 CYS 15 ILE
16 LYS 17 PRO 18 CYS 19 LYS 20 ASP
21 ALA 22 GLY 23 MET 24 ARG 25 PHE
26 GLY 27 LYS 28 CYS 29 MET 30 ASN
31 ARG 32 LYS 33 CYS 34 HIS 35 CYS
36 THR 37 PRO 38 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-09-23
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 1AGT "Solution Structure Of The Potassium Channel Inhibitor Agitoxin 2: Caliper For Probing Channel Geometry" 100.00 38 100.00 100.00 7.88e-18
SP P46111 "RecName: Full=Potassium channel toxin alpha-KTx 3.2; AltName: Full=Agitoxin-2; Short=AgTx-2; Short=AgTx2" 100.00 38 100.00 100.00 7.88e-18
SP P46112 "RecName: Full=Potassium channel toxin alpha-KTx 3.3; AltName: Full=Agitoxin-3; Short=AgTx-3; Short=AgTx3" 100.00 38 97.37 97.37 6.39e-17
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Agitoxin2 'yellow scorpion' 6883 Eukaryota Metazoa Leiurus quinquestriatus
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Variant
_Vector_name
$Agitoxin2 'recombinant technology' . Pichia pastoris . X-33 pPICZalphaA
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1-AgTX2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Agitoxin2 2.5 mM 'natural abundance'
stop_
save_
save_sample_2-AgTX2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Agitoxin2 2.5 mM '[U-98% 15N]'
stop_
save_
############################
# Computer software used #
############################
save_AURELIA
_Saveframe_category software
_Name AURELIA
_Version 3.1
loop_
_Vendor
_Address
_Electronic_address
'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_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_2-AgTX2
save_
save_2D_1H-1H_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_2-AgTX2
save_
save_2D_1H-15N_HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1-AgTX2
save_
save_2D_1H-15N_HSQC_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1-AgTX2
save_
save_3D_1H-15N_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1-AgTX2
save_
save_3D_1H-15N_TOCSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $sample_1-AgTX2
save_
save_2D_DQF-COSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_2-AgTX2
save_
save_3D_HNHA_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $sample_1-AgTX2
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details '10% D2O'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0 . M
pH 4.6 0.1 pH
pressure 1 . atm
temperature 300 1 K
stop_
save_
save_sample_conditions_2
_Saveframe_category sample_conditions
_Details '100% D2O'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0 . M
pH 4.6 0.1 pH
pressure 1 . atm
temperature 300 1 K
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
TSP H 1 protons ppm 0.0 external direct . . . 1.0
'[15N] ammonium chloride' N 15 nitrogen ppm 24.93 external direct . . . 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_assigned_chem_shift_list_AgTX2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H TOCSY'
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_2-AgTX2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'AgTX2, monomer'
_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 H H 8.56 0.01 1
2 1 1 GLY HA2 H 4.23 0.01 1
3 1 1 GLY HA3 H 3.96 0.01 1
4 1 1 GLY N N 109.02 0.1 1
5 2 2 VAL H H 8.95 0.01 1
6 2 2 VAL HA H 4.59 0.01 1
7 2 2 VAL HB H 1.97 0.01 1
8 2 2 VAL HG1 H 0.92 0.01 2
9 2 2 VAL HG2 H 0.92 0.01 2
10 2 2 VAL N N 120.96 0.1 1
11 3 3 PRO HA H 4.55 0.01 1
12 3 3 PRO HB2 H 1.85 0.1 1
13 3 3 PRO HB3 H 1.85 0.01 1
14 3 3 PRO HD2 H 3.93 0.01 1
15 3 3 PRO HD3 H 3.82 0.01 1
16 3 3 PRO HG2 H 2.12 0.01 1
17 3 3 PRO HG3 H 1.88 0.01 1
18 4 4 ILE H H 8.21 0.01 1
19 4 4 ILE HA H 4.53 0.01 1
20 4 4 ILE HB H 1.89 0.01 1
21 4 4 ILE HD1 H 0.67 0.01 1
22 4 4 ILE HG12 H 1.17 0.01 1
23 4 4 ILE HG13 H 1.03 0.01 1
24 4 4 ILE HG2 H 0.81 0.01 1
25 4 4 ILE N N 114.99 0.1 1
26 5 5 ASN H H 8.72 0.01 1
27 5 5 ASN HA H 4.8 0.01 1
28 5 5 ASN HB2 H 2.93 0.01 1
29 5 5 ASN HB3 H 2.64 0.01 1
30 5 5 ASN HD21 H 7.61 0.01 1
31 5 5 ASN HD22 H 6.9 0.01 1
32 5 5 ASN N N 120.96 0.1 1
33 5 5 ASN ND2 N 111.89 0.01 1
34 6 6 VAL H H 8.02 0.01 1
35 6 6 VAL HA H 4.2 0.1 1
36 6 6 VAL HB H 1.48 0.01 1
37 6 6 VAL HG1 H 1 0.01 1
38 6 6 VAL HG2 H 0.9 0.01 1
39 6 6 VAL N N 121.46 0.1 1
40 7 7 SER H H 8.64 0.01 1
41 7 7 SER HA H 5.08 0.01 1
42 7 7 SER HB2 H 3.98 0.01 1
43 7 7 SER HB3 H 3.91 0.01 1
44 7 7 SER N N 122.45 0.1 1
45 8 8 CYS H H 7.99 0.01 1
46 8 8 CYS HA H 4.94 0.01 1
47 8 8 CYS HB2 H 3.21 0.01 1
48 8 8 CYS HB3 H 2.95 0.01 1
49 8 8 CYS N N 114.99 0.1 1
50 9 9 THR H H 9.33 0.01 1
51 9 9 THR HA H 4.47 0.01 1
52 9 9 THR HB H 4.39 0.01 1
53 9 9 THR HG2 H 1.21 0.01 1
54 9 9 THR N N 108.53 0.1 1
55 10 10 GLY H H 7.72 0.01 1
56 10 10 GLY HA2 H 4.51 0.01 1
57 10 10 GLY HA3 H 4.07 0.01 1
58 10 10 GLY N N 109.52 0.1 1
59 11 11 SER H H 9.36 0.01 1
60 11 11 SER HA H 4.21 0.01 1
61 11 11 SER HB2 H 4.06 0.01 1
62 11 11 SER N N 119.47 0.1 1
63 12 12 PRO HA H 4.36 0.01 1
64 12 12 PRO HB2 H 2.51 0.01 1
65 12 12 PRO HB3 H 1.9 0.01 1
66 12 12 PRO HD2 H 3.86 0.01 1
67 12 12 PRO HD3 H 3.68 0.01 1
68 12 12 PRO HG2 H 2.2 0.01 1
69 12 12 PRO HG3 H 2.05 0.01 1
70 13 13 GLN H H 7.33 0.01 1
71 13 13 GLN HA H 4.22 0.01 1
72 13 13 GLN HB2 H 2.42 0.01 2
73 13 13 GLN HB3 H 2.26 0.01 1
74 13 13 GLN HE21 H 7.65 0.01 1
75 13 13 GLN HE22 H 6.95 0.01 1
76 13 13 GLN HG2 H 2.58 0.01 1
77 13 13 GLN HG3 H 2.42 0.01 2
78 13 13 GLN N N 112.5 0.1 1
79 13 13 GLN NE2 N 112.02 0.1 1
80 14 14 CYS H H 8.3 0.01 1
81 14 14 CYS HA H 4.80 0.01 1
82 14 14 CYS HB2 H 3.12 0.01 1
83 14 14 CYS HB3 H 2.6 0.01 1
84 14 14 CYS N N 112.5 0.1 1
85 15 15 ILE H H 7.22 0.01 1
86 15 15 ILE HA H 3.82 0.01 1
87 15 15 ILE HB H 1.96 0.01 1
88 15 15 ILE HD1 H 0.94 0.01 1
89 15 15 ILE HG12 H 1.68 0.01 1
90 15 15 ILE HG13 H 1.3 0.01 1
91 15 15 ILE HG2 H 1.05 0.01 1
92 15 15 ILE N N 121.95 0.1 1
93 16 16 LYS H H 9.02 0.01 1
94 16 16 LYS HA H 4.29 0.01 1
95 16 16 LYS HB2 H 1.97 0.01 1
96 16 16 LYS HB3 H 1.85 0.01 1
97 16 16 LYS HD2 H 1.66 0.01 1
98 16 16 LYS HD3 H 1.77 0.01 1
99 16 16 LYS HE2 H 3.09 0.01 1
100 16 16 LYS HG2 H 1.42 0.01 2
101 16 16 LYS HG3 H 1.42 0.01 2
102 16 16 LYS N N 119.96 0.1 1
103 17 17 PRO HA H 4.37 0.01 1
104 17 17 PRO HB2 H 2.36 0.01 1
105 17 17 PRO HB3 H 1.73 0.01 1
106 17 17 PRO HD2 H 3.68 0.01 1
107 17 17 PRO HD3 H 3.6 0.01 1
108 17 17 PRO HG2 H 2.4 0.01 1
109 17 17 PRO HG3 H 2.18 0.01 1
110 18 18 CYS H H 7.67 0.01 1
111 18 18 CYS HA H 4.47 0.01 1
112 18 18 CYS HB2 H 3.04 0.01 1
113 18 18 CYS HB3 H 2.41 0.01 1
114 18 18 CYS N N 113 0.1 1
115 19 19 LYS H H 8.1 0.01 1
116 19 19 LYS HA H 4.29 0.01 1
117 19 19 LYS HB2 H 1.99 0.01 1
118 19 19 LYS HB3 H 1.96 0.01 1
119 19 19 LYS HD2 H 1.69 0.01 2
120 19 19 LYS HD3 H 1.69 0.01 2
121 19 19 LYS HE2 H 3.05 0.01 1
122 19 19 LYS HG2 H 1.58 0.01 1
123 19 19 LYS HG3 H 1.52 0.01 1
124 19 19 LYS N N 123.45 0.1 1
125 20 20 ASP H H 9.15 0.01 1
126 20 20 ASP HA H 4.39 0.01 1
127 20 20 ASP HB2 H 2.73 0.01 2
128 20 20 ASP HB3 H 2.73 0.01 2
129 20 20 ASP N N 122.45 0.1 1
130 21 21 ALA H H 7.38 0.01 1
131 21 21 ALA HA H 4.48 0.01 1
132 21 21 ALA HB H 1.52 0.01 1
133 21 21 ALA N N 119.47 0.1 1
134 22 22 GLY H H 8.09 0.01 1
135 22 22 GLY HA2 H 4.16 0.01 1
136 22 22 GLY HA3 H 3.87 0.01 1
137 22 22 GLY N N 106.54 0.1 1
138 23 23 MET H H 8.18 0.01 1
139 23 23 MET HA H 4.65 0.01 1
140 23 23 MET HB2 H 2.15 0.01 1
141 23 23 MET HB3 H 1.82 0.01 1
142 23 23 MET HE H 1.96 0.01 1
143 23 23 MET HG2 H 2.48 0.01 1
144 23 23 MET HG3 H 2.35 0.01 1
145 23 23 MET N N 118.97 0.1 1
146 24 24 ARG H H 8.43 0.01 1
147 24 24 ARG HA H 4.48 0.01 1
148 24 24 ARG HB2 H 1.38 0.01 2
149 24 24 ARG HB3 H 1.38 0.01 2
150 24 24 ARG HD2 H 2.86 0.01 1
151 24 24 ARG HD3 H 2.75 0.01 1
152 24 24 ARG HE H 6.83 0.01 1
153 24 24 ARG HG2 H 1.2 0.01 1
154 24 24 ARG HG3 H 1.06 0.01 1
155 24 24 ARG N N 115.49 0.1 1
156 25 25 PHE H H 8.2 0.01 1
157 25 25 PHE HA H 4.49 0.01 1
158 25 25 PHE HB2 H 3.26 0.01 1
159 25 25 PHE HB3 H 3.21 0.01 1
160 25 25 PHE N N 114.49 0.1 1
161 26 26 GLY H H 7.91 0.01 1
162 26 26 GLY HA2 H 4.65 0.01 1
163 26 26 GLY HA3 H 3.82 0.01 1
164 26 26 GLY N N 107.03 0.1 1
165 27 27 LYS H H 8.8 0.01 1
166 27 27 LYS HA H 4.64 0.01 1
167 27 27 LYS HB2 H 1.74 0.01 2
168 27 27 LYS HB3 H 1.74 0.01 2
169 27 27 LYS HD2 H 3.02 0.01 1
170 27 27 LYS HG2 H 1.31 0.01 2
171 27 27 LYS HG3 H 1.31 0.01 2
172 27 27 LYS N N 121.95 0.1 1
173 28 28 CYS H H 8.84 0.01 1
174 28 28 CYS HA H 4.91 0.01 1
175 28 28 CYS HB2 H 2.85 0.01 1
176 28 28 CYS HB3 H 2.5 0.01 1
177 28 28 CYS N N 125.43 0.1 1
178 29 29 MET H H 8.85 0.01 1
179 29 29 MET HA H 4.65 0.01 1
180 29 29 MET HB2 H 1.71 0.01 1
181 29 29 MET HB3 H 1.38 0.01 1
182 29 29 MET HE H 1.74 0.01 1
183 29 29 MET HG2 H 2.23 0.01 1
184 29 29 MET HG3 H 2.15 0.01 1
185 29 29 MET N N 128.92 0.1 1
186 30 30 ASN H H 9.44 0.01 1
187 30 30 ASN HA H 4.34 0.01 1
188 30 30 ASN HB2 H 3.06 0.01 1
189 30 30 ASN HB3 H 2.77 0.01 1
190 30 30 ASN HD21 H 7.59 0.01 1
191 30 30 ASN HD22 H 6.92 0.01 1
192 30 30 ASN N N 124.44 0.1 1
193 30 30 ASN ND2 N 112.24 0.1 1
194 31 31 ARG H H 8.58 0.01 1
195 31 31 ARG HA H 4.1 0.01 1
196 31 31 ARG HB2 H 2.34 0.01 1
197 31 31 ARG HB3 H 2.21 0.01 1
198 31 31 ARG HD2 H 3.28 0.01 2
199 31 31 ARG HD3 H 3.28 0.01 2
200 31 31 ARG HE H 7.14 0.01 1
201 31 31 ARG HG2 H 1.66 0.01 2
202 31 31 ARG HG3 H 1.66 0.01 2
203 31 31 ARG N N 106.04 0.1 1
204 32 32 LYS H H 7.84 0.01 1
205 32 32 LYS HA H 5.32 0.01 1
206 32 32 LYS HB2 H 1.96 0.01 1
207 32 32 LYS HB3 H 1.86 0.01 1
208 32 32 LYS HD2 H 1.65 0.01 2
209 32 32 LYS HD3 H 1.65 0.01 2
210 32 32 LYS HE2 H 3.04 0.01 2
211 32 32 LYS HE3 H 3.04 0.01 2
212 32 32 LYS HG2 H 1.6 0.01 1
213 32 32 LYS HG3 H 1.55 0.01 1
214 32 32 LYS N N 118.97 0.1 1
215 33 33 CYS H H 8.61 0.01 1
216 33 33 CYS HA H 5.09 0.01 1
217 33 33 CYS HB2 H 2.68 0.01 1
218 33 33 CYS HB3 H 2.56 0.01 1
219 33 33 CYS N N 121.46 0.1 1
220 34 34 HIS H H 9.49 0.01 1
221 34 34 HIS HA H 5.21 0.01 1
222 34 34 HIS HB2 H 3.13 0.01 1
223 34 34 HIS HB3 H 3.02 0.01 1
224 34 34 HIS HD1 H 7.31 0.01 1
225 34 34 HIS HE1 H 8.66 0.01 1
226 34 34 HIS N N 120.46 0.1 1
227 35 35 CYS H H 9.18 0.01 1
228 35 35 CYS HA H 5.33 0.01 1
229 35 35 CYS HB2 H 3.13 0.01 1
230 35 35 CYS HB3 H 2.74 0.01 1
231 35 35 CYS N N 120.46 0.1 1
232 36 36 THR H H 8.8 0.01 1
233 36 36 THR HA H 4.98 0.01 1
234 36 36 THR HB H 3.96 0.01 1
235 36 36 THR HG2 H 1.4 0.01 1
236 36 36 THR N N 117.98 0.1 1
237 37 37 PRO HA H 4.47 0.01 1
238 37 37 PRO HB2 H 2.4 0.01 1
239 37 37 PRO HB3 H 2.08 0.01 1
240 37 37 PRO HD2 H 3.97 0.01 2
241 37 37 PRO HD3 H 3.97 0.01 2
242 37 37 PRO HG2 H 2.16 0.01 1
243 37 37 PRO HG3 H 2.04 0.01 1
244 38 38 LYS H H 8.29 0.01 1
245 38 38 LYS HA H 3.9 0.01 1
246 38 38 LYS HB2 H 1.74 0.01 2
247 38 38 LYS HB3 H 1.74 0.01 2
248 38 38 LYS HD2 H 1.66 0.01 2
249 38 38 LYS HD3 H 1.66 0.01 2
250 38 38 LYS HG2 H 1.37 0.01 2
251 38 38 LYS HG3 H 1.37 0.01 2
252 38 38 LYS N N 124.94 0.1 1
stop_
save_