data_16703
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
SPI2
;
_BMRB_accession_number 16703
_BMRB_flat_file_name bmr16703.str
_Entry_type original
_Submission_date 2010-02-03
_Accession_date 2010-02-03
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'Structure of atypical Kazal-type serine proteinase inhibitor solved by NMR spectroscopy'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Lenarcic Martina . .
2 Kludkiewicz Barbara . .
3 Nowicka Ursula . .
4 Grzelak Krystina . .
5 Zagorski-Ostoja Wlodzimierz . .
6 Zhukov Igor . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 204
"13C chemical shifts" 111
"15N chemical shifts" 38
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-08-03 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
16704 SPI2(T7Y)
16705 SPI2(T7A)
stop_
_Original_release_date 2012-08-03
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'High-resolution structure of atypical serine proteinase inhibitors by means of NMR spectroscopy'
_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 Lenarcic Martina . .
2 Grzelak Krystina . .
3 Zhukov Igor . .
4 Zagorski-Ostoja Wlodzimierz . .
5 Nowicka Ursula . .
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 SPI2
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
spi2 $spi2
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_spi2
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common spi2
_Molecular_mass 5033.501
_Mol_thiol_state 'all disulfide bound'
loop_
_Biological_function
'protease inhibitor'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 45
_Mol_residue_sequence
;
EAAVCTTEWDPVCGKDGKTY
SNLCWLNEAGVGLDHEGECH
HHHHH
;
loop_
_Residue_seq_code
_Residue_label
1 GLU 2 ALA 3 ALA 4 VAL 5 CYS
6 THR 7 THR 8 GLU 9 TRP 10 ASP
11 PRO 12 VAL 13 CYS 14 GLY 15 LYS
16 ASP 17 GLY 18 LYS 19 THR 20 TYR
21 SER 22 ASN 23 LEU 24 CYS 25 TRP
26 LEU 27 ASN 28 GLU 29 ALA 30 GLY
31 VAL 32 GLY 33 LEU 34 ASP 35 HIS
36 GLU 37 GLY 38 GLU 39 CYS 40 HIS
41 HIS 42 HIS 43 HIS 44 HIS 45 HIS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-03-26
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
BMRB 16704 "SPI2 (T7Y)" 88.89 45 97.50 97.50 3.03e-18
BMRB 16705 "SPI2 (T7A)" 88.89 45 97.50 97.50 1.52e-18
BMRB 19085 GmSPI_2 86.67 40 100.00 100.00 2.62e-19
PDB 2M5X "Novel Method Of Protein Purification For Structural Research. Example Of Ultra High Resolution Structure Of Spi-2 Inhibitor By " 86.67 40 100.00 100.00 2.62e-19
PDB 4HGU "Crystal Structure Of Galleria Mellonella Silk Protease Inhibitor 2" 86.67 40 100.00 100.00 2.62e-19
GB AAK48526 "silk protease inhibitor 2 precursor [Galleria mellonella]" 82.22 58 100.00 100.00 1.08e-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
$spi2 'greater wax moth' 7137 Eukaryota Metazoa Galleria Mellonella
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
$spi2 'recombinant technology' . Pichia pastoris . pPICZalfaB
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
$spi2 1.2 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
NaCl 50 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
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
'chemical shift assignment'
'data analysis'
'peak picking'
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
refinement
'structure solution'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model 'Uniform NMR System'
_Field_strength 800
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model UnityPlus
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
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' 50 . 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_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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$SPARKY
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'2D 1H-1H TOCSY'
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name spi2
_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 GLU HA H 3.915 0.02 1
2 1 1 GLU HB2 H 2.011 0.004 1
3 1 1 GLU HB3 H 2.011 0.004 1
4 1 1 GLU HG2 H 2.407 0.002 1
5 1 1 GLU HG3 H 2.407 0.002 1
6 1 1 GLU CB C 28.693 0.2 1
7 1 1 GLU CG C 31.921 0.2 1
8 2 2 ALA H H 8.563 0.004 1
9 2 2 ALA HA H 4.198 0.004 1
10 2 2 ALA HB H 1.224 0.004 1
11 2 2 ALA CA C 52.272 0.2 1
12 2 2 ALA CB C 19.191 0.2 1
13 2 2 ALA N N 127.199 0.2 1
14 3 3 ALA H H 8.197 0.003 1
15 3 3 ALA HA H 4.162 0.007 1
16 3 3 ALA HB H 1.190 0.003 1
17 3 3 ALA CA C 52.009 0.2 1
18 3 3 ALA CB C 19.315 0.2 1
19 3 3 ALA N N 124.191 0.2 1
20 4 4 VAL H H 8.014 0.003 1
21 4 4 VAL HA H 3.834 0.003 1
22 4 4 VAL HB H 1.819 0.005 1
23 4 4 VAL HG1 H 0.731 0.002 2
24 4 4 VAL HG2 H 0.740 0.006 2
25 4 4 VAL CA C 62.114 0.2 1
26 4 4 VAL CB C 32.606 0.2 1
27 4 4 VAL CG1 C 21.065 0.2 1
28 4 4 VAL CG2 C 20.338 0.2 1
29 4 4 VAL N N 119.993 0.2 1
30 5 5 CYS H H 7.557 0.002 1
31 5 5 CYS HA H 4.507 0.001 1
32 5 5 CYS HB2 H 0.488 0.003 1
33 5 5 CYS HB3 H 1.891 0.003 1
34 5 5 CYS CB C 34.880 0.001 1
35 5 5 CYS N N 121.625 0.2 1
36 6 6 THR H H 8.487 0.004 1
37 6 6 THR HA H 4.655 0.02 1
38 6 6 THR HG2 H 1.400 0.002 1
39 6 6 THR CG2 C 18.456 0.2 1
40 7 7 THR H H 8.274 0.001 1
41 7 7 THR HA H 4.518 0.02 1
42 7 7 THR HB H 4.441 0.009 1
43 7 7 THR HG2 H 1.140 0.008 1
44 7 7 THR CA C 60.712 0.2 1
45 7 7 THR CB C 70.885 0.2 1
46 7 7 THR CG2 C 21.008 0.2 1
47 7 7 THR N N 112.339 0.2 1
48 8 8 GLU H H 7.488 0.001 1
49 8 8 GLU HA H 3.982 0.002 1
50 8 8 GLU HB2 H 1.947 0.001 1
51 8 8 GLU HB3 H 1.841 0.006 1
52 8 8 GLU HG2 H 2.355 0.002 1
53 8 8 GLU HG3 H 2.250 0.005 1
54 8 8 GLU CA C 57.002 0.2 1
55 8 8 GLU CB C 28.544 0.003 1
56 8 8 GLU CG C 32.621 0.001 1
57 8 8 GLU N N 120.013 0.2 1
58 9 9 TRP H H 8.727 0.001 1
59 9 9 TRP HA H 4.848 0.003 1
60 9 9 TRP HB2 H 3.083 0.004 1
61 9 9 TRP HB3 H 3.273 0.001 1
62 9 9 TRP HD1 H 7.109 0.002 1
63 9 9 TRP HE1 H 10.051 0.001 1
64 9 9 TRP HE3 H 7.618 0.001 1
65 9 9 TRP HH2 H 6.993 0.003 1
66 9 9 TRP HZ2 H 7.338 0.001 1
67 9 9 TRP HZ3 H 6.930 0.001 1
68 9 9 TRP CA C 56.549 0.2 1
69 9 9 TRP CB C 29.206 0.2 1
70 9 9 TRP CD1 C 128.121 0.2 1
71 9 9 TRP CE3 C 121.489 0.2 1
72 9 9 TRP CH2 C 124.440 0.2 1
73 9 9 TRP CZ2 C 114.292 0.2 1
74 9 9 TRP CZ3 C 121.793 0.2 1
75 9 9 TRP N N 127.379 0.2 1
76 9 9 TRP NE1 N 129.241 0.2 1
77 10 10 ASP H H 8.692 0.001 1
78 10 10 ASP HA H 4.564 0.004 1
79 10 10 ASP HB2 H 2.592 0.007 1
80 10 10 ASP HB3 H 2.592 0.007 1
81 10 10 ASP CA C 51.578 0.2 1
82 10 10 ASP CB C 37.672 0.2 1
83 10 10 ASP N N 125.690 0.2 1
84 11 11 PRO HA H 3.967 0.003 1
85 11 11 PRO HB2 H 0.890 0.004 1
86 11 11 PRO HB3 H 0.595 0.004 1
87 11 11 PRO HD2 H 3.075 0.003 1
88 11 11 PRO HD3 H 1.035 0.003 1
89 11 11 PRO HG2 H 1.403 0.001 1
90 11 11 PRO HG3 H 1.280 0.002 1
91 11 11 PRO CA C 62.800 0.2 1
92 11 11 PRO CB C 33.191 0.001 1
93 11 11 PRO CD C 49.043 0.001 1
94 11 11 PRO CG C 27.714 0.2 1
95 12 12 VAL H H 7.969 0.004 1
96 12 12 VAL HA H 4.326 0.003 1
97 12 12 VAL HB H 1.705 0.005 1
98 12 12 VAL HG1 H 0.722 0.002 1
99 12 12 VAL HG2 H 0.479 0.001 1
100 12 12 VAL CA C 59.495 0.2 1
101 12 12 VAL CB C 35.295 0.2 1
102 12 12 VAL CG1 C 22.656 0.2 1
103 12 12 VAL CG2 C 20.670 0.2 1
104 12 12 VAL N N 109.977 0.2 1
105 13 13 CYS H H 8.271 0.001 1
106 13 13 CYS HA H 5.093 0.003 1
107 13 13 CYS HB2 H 2.281 0.003 1
108 13 13 CYS HB3 H 1.164 0.002 1
109 13 13 CYS CA C 53.832 0.2 1
110 13 13 CYS CB C 38.435 0.001 1
111 13 13 CYS N N 120.135 0.2 1
112 14 14 GLY H H 9.469 0.001 1
113 14 14 GLY HA2 H 4.031 0.001 1
114 14 14 GLY HA3 H 4.552 0.005 1
115 14 14 GLY CA C 45.763 0.2 1
116 14 14 GLY N N 116.365 0.2 1
117 15 15 LYS H H 8.703 0.003 1
118 15 15 LYS HA H 3.883 0.002 1
119 15 15 LYS HB2 H 1.595 0.001 1
120 15 15 LYS HB3 H 1.876 0.003 1
121 15 15 LYS HD2 H 1.477 0.002 2
122 15 15 LYS HD3 H 1.544 0.001 2
123 15 15 LYS HE2 H 2.853 0.003 1
124 15 15 LYS HE3 H 2.853 0.003 1
125 15 15 LYS HG2 H 1.115 0.002 1
126 15 15 LYS HG3 H 1.100 0.001 1
127 15 15 LYS HZ H 7.456 0.002 1
128 15 15 LYS CA C 59.116 0.2 1
129 15 15 LYS CB C 32.331 0.001 1
130 15 15 LYS CD C 29.226 0.001 1
131 15 15 LYS CG C 26.675 0.001 1
132 15 15 LYS N N 121.851 0.2 1
133 16 16 ASP H H 8.170 0.002 1
134 16 16 ASP HA H 4.311 0.003 1
135 16 16 ASP HB2 H 2.572 0.005 2
136 16 16 ASP HB3 H 2.884 0.004 2
137 16 16 ASP CA C 55.681 0.2 1
138 16 16 ASP CB C 39.753 0.2 1
139 16 16 ASP N N 116.171 0.2 1
140 17 17 GLY H H 8.097 0.002 1
141 17 17 GLY HA2 H 3.590 0.007 1
142 17 17 GLY HA3 H 4.010 0.004 1
143 17 17 GLY CA C 45.767 0.001 1
144 17 17 GLY N N 108.564 0.2 1
145 18 18 LYS H H 7.770 0.002 1
146 18 18 LYS HA H 4.277 0.002 1
147 18 18 LYS HB2 H 1.283 0.001 1
148 18 18 LYS HB3 H 1.654 0.003 1
149 18 18 LYS HD2 H 1.342 0.004 2
150 18 18 LYS HD3 H 1.420 0.002 2
151 18 18 LYS HE2 H 2.666 0.003 1
152 18 18 LYS HE3 H 2.666 0.003 1
153 18 18 LYS HG2 H 0.803 0.002 2
154 18 18 LYS HG3 H 0.978 0.001 2
155 18 18 LYS HZ H 7.316 0.002 1
156 18 18 LYS CA C 55.078 0.2 1
157 18 18 LYS CB C 33.563 0.001 1
158 18 18 LYS CD C 28.889 0.001 1
159 18 18 LYS CE C 42.056 0.2 1
160 18 18 LYS CG C 25.472 0.001 1
161 18 18 LYS N N 121.705 0.2 1
162 19 19 THR H H 8.185 0.004 1
163 19 19 THR HA H 4.731 0.004 1
164 19 19 THR HB H 3.866 0.007 1
165 19 19 THR HG2 H 1.015 0.004 1
166 19 19 THR CA C 62.667 0.2 1
167 19 19 THR CB C 69.475 0.2 1
168 19 19 THR CG2 C 23.686 0.2 1
169 19 19 THR N N 121.578 0.2 1
170 20 20 TYR H H 9.204 0.001 1
171 20 20 TYR HA H 4.409 0.001 1
172 20 20 TYR HB2 H 2.443 0.004 1
173 20 20 TYR HB3 H 2.773 0.003 1
174 20 20 TYR HD1 H 6.854 0.001 1
175 20 20 TYR CA C 57.204 0.2 1
176 20 20 TYR CB C 41.719 0.001 1
177 20 20 TYR CD1 C 133.262 0.2 1
178 21 21 SER H H 8.990 0.2 1
179 21 21 SER HA H 3.719 0.002 1
180 21 21 SER HB2 H 3.798 0.004 2
181 21 21 SER HB3 H 3.947 0.004 2
182 21 21 SER CA C 61.937 0.2 1
183 21 21 SER CB C 63.384 0.001 1
184 21 21 SER N N 116.869 0.2 1
185 22 22 ASN H H 7.245 0.001 1
186 22 22 ASN HA H 4.697 0.02 1
187 22 22 ASN HB2 H 3.334 0.003 1
188 22 22 ASN HB3 H 2.900 0.001 1
189 22 22 ASN HD21 H 8.458 0.02 1
190 22 22 ASN HD22 H 6.514 0.003 1
191 22 22 ASN CA C 52.886 0.2 1
192 22 22 ASN CB C 39.989 0.001 1
193 22 22 ASN N N 105.510 0.2 1
194 22 22 ASN ND2 N 116.904 0.2 1
195 23 23 LEU H H 8.686 0.001 1
196 23 23 LEU HA H 3.752 0.003 1
197 23 23 LEU HB2 H 1.448 0.005 1
198 23 23 LEU HB3 H 1.542 0.001 1
199 23 23 LEU HD1 H 0.745 0.004 1
200 23 23 LEU HD2 H 0.800 0.001 1
201 23 23 LEU HG H 1.597 0.003 1
202 23 23 LEU CA C 57.494 0.2 1
203 23 23 LEU CB C 42.819 0.2 1
204 23 23 LEU CD1 C 25.227 0.2 1
205 23 23 LEU CD2 C 24.624 0.2 1
206 23 23 LEU CG C 26.547 0.2 1
207 23 23 LEU N N 118.677 0.2 1
208 24 24 CYS H H 8.056 0.001 1
209 24 24 CYS HA H 4.027 0.001 1
210 24 24 CYS HB2 H 3.089 0.001 1
211 24 24 CYS HB3 H 2.611 0.003 1
212 24 24 CYS CA C 60.547 0.2 1
213 24 24 CYS CB C 35.034 0.2 1
214 24 24 CYS N N 119.408 0.2 1
215 25 25 TRP H H 7.480 0.003 1
216 25 25 TRP HA H 4.263 0.006 1
217 25 25 TRP HB2 H 3.646 0.002 1
218 25 25 TRP HB3 H 3.121 0.005 1
219 25 25 TRP HD1 H 7.240 0.001 1
220 25 25 TRP HE1 H 9.668 0.001 1
221 25 25 TRP HE3 H 7.742 0.003 1
222 25 25 TRP HH2 H 7.128 0.005 1
223 25 25 TRP HZ2 H 7.155 0.004 1
224 25 25 TRP HZ3 H 7.056 0.001 1
225 25 25 TRP CA C 59.907 0.2 1
226 25 25 TRP CB C 30.486 0.2 1
227 25 25 TRP CD1 C 128.463 0.2 1
228 25 25 TRP CE3 C 121.231 0.2 1
229 25 25 TRP CH2 C 124.721 0.2 1
230 25 25 TRP CZ2 C 114.999 0.2 1
231 25 25 TRP CZ3 C 122.217 0.2 1
232 25 25 TRP N N 120.460 0.2 1
233 25 25 TRP NE1 N 127.771 0.2 1
234 26 26 LEU H H 7.199 0.003 1
235 26 26 LEU HA H 2.818 0.006 1
236 26 26 LEU HB2 H 1.638 0.006 1
237 26 26 LEU HB3 H 0.856 0.002 1
238 26 26 LEU HD1 H 0.223 0.002 1
239 26 26 LEU HD2 H 0.484 0.001 1
240 26 26 LEU HG H 1.200 0.003 1
241 26 26 LEU CA C 58.654 0.2 1
242 26 26 LEU CB C 41.320 0.2 1
243 26 26 LEU CD1 C 26.326 0.2 1
244 26 26 LEU CD2 C 26.984 0.2 1
245 26 26 LEU CG C 25.793 0.2 1
246 26 26 LEU N N 122.277 0.2 1
247 27 27 ASN H H 8.339 0.02 1
248 27 27 ASN HA H 4.301 0.003 1
249 27 27 ASN HB2 H 2.785 0.004 1
250 27 27 ASN HB3 H 2.649 0.003 1
251 27 27 ASN HD21 H 7.399 0.003 1
252 27 27 ASN HD22 H 6.485 0.001 1
253 27 27 ASN CB C 37.587 0.2 1
254 27 27 ASN N N 117.517 0.2 1
255 27 27 ASN ND2 N 110.298 0.001 1
256 28 28 GLU H H 8.264 0.2 1
257 28 28 GLU HA H 3.923 0.001 1
258 28 28 GLU HB2 H 2.179 0.001 1
259 28 28 GLU HB3 H 2.043 0.001 1
260 28 28 GLU HG2 H 2.404 0.001 2
261 28 28 GLU HG3 H 2.458 0.001 2
262 28 28 GLU CA C 58.686 0.2 1
263 28 28 GLU CB C 27.837 0.2 1
264 28 28 GLU CG C 33.383 0.001 1
265 28 28 GLU N N 120.827 0.2 1
266 29 29 ALA H H 7.426 0.004 1
267 29 29 ALA HA H 4.233 0.004 1
268 29 29 ALA HB H 1.539 0.001 1
269 29 29 ALA CA C 53.135 0.2 1
270 29 29 ALA CB C 19.440 0.2 1
271 29 29 ALA N N 120.234 0.2 1
272 30 30 GLY H H 7.678 0.001 1
273 30 30 GLY HA2 H 3.712 0.02 1
274 30 30 GLY HA3 H 3.814 0.006 1
275 30 30 GLY CA C 46.002 0.2 1
276 30 30 GLY N N 105.842 0.2 1
277 31 31 VAL H H 6.503 0.002 1
278 31 31 VAL HA H 3.965 0.001 1
279 31 31 VAL HB H 1.611 0.006 1
280 31 31 VAL HG1 H 0.965 0.004 1
281 31 31 VAL HG2 H 0.781 0.005 1
282 31 31 VAL CA C 60.902 0.2 1
283 31 31 VAL CB C 34.101 0.2 1
284 31 31 VAL CG1 C 21.102 0.2 1
285 31 31 VAL CG2 C 20.245 0.2 1
286 31 31 VAL N N 116.242 0.2 1
287 32 32 GLY H H 8.454 0.001 1
288 32 32 GLY HA2 H 3.788 0.005 1
289 32 32 GLY HA3 H 3.552 0.005 1
290 32 32 GLY CA C 44.440 0.005 1
291 32 32 GLY N N 110.218 0.2 1
292 33 33 LEU H H 8.536 0.002 1
293 33 33 LEU HA H 3.831 0.001 1
294 33 33 LEU HB2 H 1.098 0.001 1
295 33 33 LEU HB3 H 1.675 0.001 1
296 33 33 LEU HD1 H 0.664 0.006 1
297 33 33 LEU HD2 H 0.476 0.002 1
298 33 33 LEU HG H 0.913 0.002 1
299 33 33 LEU CA C 55.820 0.2 1
300 33 33 LEU CB C 42.970 0.001 1
301 33 33 LEU CD1 C 26.031 0.2 1
302 33 33 LEU CD2 C 24.584 0.2 1
303 33 33 LEU CG C 27.101 0.2 1
304 33 33 LEU N N 124.162 0.2 1
305 34 34 ASP H H 8.985 0.001 1
306 34 34 ASP HA H 4.691 0.001 1
307 34 34 ASP HB2 H 1.938 0.001 2
308 34 34 ASP HB3 H 2.319 0.003 2
309 34 34 ASP CA C 54.865 0.2 1
310 34 34 ASP CB C 41.279 0.001 1
311 34 34 ASP N N 126.095 0.2 1
312 35 35 HIS H H 7.233 0.001 1
313 35 35 HIS HA H 4.711 0.001 1
314 35 35 HIS HB2 H 3.148 0.2 1
315 35 35 HIS HB3 H 3.376 0.002 1
316 35 35 HIS HD2 H 7.064 0.004 1
317 35 35 HIS HE1 H 8.347 0.007 1
318 35 35 HIS CA C 53.939 0.2 1
319 35 35 HIS CB C 30.175 0.2 1
320 35 35 HIS CD2 C 121.405 0.2 1
321 35 35 HIS CE1 C 136.115 0.2 1
322 35 35 HIS N N 106.061 0.2 1
323 36 36 GLU H H 9.205 0.001 1
324 36 36 GLU HA H 4.111 0.002 1
325 36 36 GLU HB2 H 1.982 0.004 2
326 36 36 GLU HB3 H 2.193 0.001 2
327 36 36 GLU HG2 H 2.362 0.002 2
328 36 36 GLU HG3 H 2.501 0.003 2
329 36 36 GLU CA C 57.432 0.2 1
330 36 36 GLU CB C 28.782 0.2 1
331 36 36 GLU CG C 33.183 0.2 1
332 37 37 GLY H H 8.053 0.001 1
333 37 37 GLY HA2 H 3.379 0.001 1
334 37 37 GLY HA3 H 4.398 0.001 1
335 37 37 GLY CA C 44.447 0.001 1
336 37 37 GLY N N 115.066 0.2 1
337 38 38 GLU H H 7.989 0.002 1
338 38 38 GLU HA H 3.765 0.003 1
339 38 38 GLU HB2 H 1.784 0.004 1
340 38 38 GLU HB3 H 1.934 0.001 1
341 38 38 GLU HG2 H 2.272 0.004 1
342 38 38 GLU HG3 H 2.272 0.004 1
343 38 38 GLU CA C 55.837 0.2 1
344 38 38 GLU CB C 29.123 0.001 1
345 38 38 GLU CG C 33.690 0.2 1
346 38 38 GLU N N 111.776 0.2 1
347 39 39 CYS H H 8.162 0.003 1
348 39 39 CYS HA H 4.307 0.002 1
349 39 39 CYS HB2 H 2.367 0.003 2
350 39 39 CYS HB3 H 2.859 0.006 2
351 39 39 CYS CA C 53.393 0.2 1
352 39 39 CYS CB C 37.330 0.001 1
353 39 39 CYS N N 118.303 0.2 1
stop_
save_