data_30239
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR structure of the RED subdomain of the Sleeping Beauty transposase
;
_BMRB_accession_number 30239
_BMRB_flat_file_name bmr30239.str
_Entry_type original
_Submission_date 2017-01-31
_Accession_date 2017-01-31
_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 Konnova T. A. .
2 Singer C. M. .
3 Nesmelova I. V. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 328
"13C chemical shifts" 164
"15N chemical shifts" 62
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-06-02 original BMRB .
stop_
_Original_release_date 2017-05-31
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
NMR solution structure of the RED subdomain of the Sleeping Beauty transposase.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 28345263
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Konnova T. A. .
2 Singer C. M. .
3 Nesmelova I. V. .
stop_
_Journal_abbreviation 'Protein Sci.'
_Journal_volume 26
_Journal_issue .
_Journal_ASTM PRCIEI
_Journal_ISSN 1469-896X
_Journal_CSD 0795
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1171
_Page_last 1181
_Year 2017
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Uncharacterized protein'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $entity_1
stop_
_System_molecular_weight .
_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 entity_1
_Molecular_mass 7122.414
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 62
_Mol_residue_sequence
;
ASMVLSPRDERTLVRKVQIN
PRTTAKDLVKMLEETGTKVS
ISTVKRVLYRHNLKGRSARK
LE
;
loop_
_Residue_seq_code
_Residue_label
1 ALA 2 SER 3 MET 4 VAL 5 LEU
6 SER 7 PRO 8 ARG 9 ASP 10 GLU
11 ARG 12 THR 13 LEU 14 VAL 15 ARG
16 LYS 17 VAL 18 GLN 19 ILE 20 ASN
21 PRO 22 ARG 23 THR 24 THR 25 ALA
26 LYS 27 ASP 28 LEU 29 VAL 30 LYS
31 MET 32 LEU 33 GLU 34 GLU 35 THR
36 GLY 37 THR 38 LYS 39 VAL 40 SER
41 ILE 42 SER 43 THR 44 VAL 45 LYS
46 ARG 47 VAL 48 LEU 49 TYR 50 ARG
51 HIS 52 ASN 53 LEU 54 LYS 55 GLY
56 ARG 57 SER 58 ALA 59 ARG 60 LYS
61 LEU 62 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$entity_1 'Rainbow trout' 8022 Eukaryota Metazoa Oncorhynchus mykiss GSONMT00020475001
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 'recombinant technology' . Escherichia coli . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '2 mg/mL [U-13C; U-15N] RED subdomain of the Sleeping Beauty transposase, 20 mM MES, 650 mM sodium sulfate, 95% H2O/5% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
MES 20 mM 'natural abundance'
$entity_1 2 mg/mL '[U-13C; U-15N]'
'sodium sulfate' 650 mM 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details '2 mg/mL [U-13C; U-15N] RED subdomain of the Sleeping Beauty transposase, 20 mM MES, 650 mM sodium sulfate, 100% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
MES 20 mM 'natural abundance'
$entity_1 2 mg/mL '[U-13C; U-15N]'
'sodium sulfate' 650 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name CARA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_software_2
_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_software_3
_Saveframe_category software
_Name TALOS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'geometry optimization'
stop_
_Details .
save_
save_software_4
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_software_5
_Saveframe_category software
_Name xplor-nih
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, C. D., Kuszewski, J. J., Tjandra, N. and Clore, G. M.' . .
stop_
loop_
_Task
'structure calculation'
stop_
_Details '(2003) The Xplor-NIH NMR molecular structure determination package. J Magn Reson. 160, 65-73'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AvanceIII
_Field_strength 950
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_HNCACB_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_2
save_
save_3D_1H-15N_TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C 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
'ionic strength' 650 . mM
pH 5 . pH
pressure 1 . .
temperature 293 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_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
water H 1 protons ppm 4.78 internal direct . . . 1
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_chemical_shifts_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D HNCACB'
'3D CBCA(CO)NH'
'3D HCCH-TOCSY'
'3D 1H-15N TOCSY'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name entity_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 H H 8.314 0.020 1
2 1 1 ALA HA H 4.175 0.020 1
3 1 1 ALA HB H 1.303 0.020 1
4 1 1 ALA CB C 18.998 0.3 1
5 1 1 ALA N N 129.783 0.3 1
6 2 2 SER H H 8.383 0.020 1
7 2 2 SER HA H 4.439 0.020 1
8 2 2 SER HB2 H 3.809 0.020 1
9 2 2 SER HB3 H 3.809 0.020 1
10 2 2 SER CA C 58.052 0.3 1
11 2 2 SER CB C 63.722 0.3 1
12 2 2 SER N N 114.193 0.3 1
13 3 3 MET H H 8.539 0.020 1
14 3 3 MET HA H 4.466 0.020 1
15 3 3 MET CA C 56.334 0.3 1
16 3 3 MET CB C 31.871 0.3 1
17 3 3 MET N N 122.587 0.3 1
18 4 4 VAL H H 8.207 0.020 1
19 4 4 VAL HA H 4.030 0.020 1
20 4 4 VAL HB H 1.992 0.020 1
21 4 4 VAL HG1 H 0.839 0.020 1
22 4 4 VAL HG2 H 0.839 0.020 1
23 4 4 VAL CA C 62.052 0.3 1
24 4 4 VAL CB C 32.504 0.3 1
25 4 4 VAL CG1 C 20.274 0.3 1
26 4 4 VAL N N 122.329 0.3 1
27 5 5 LEU H H 8.367 0.020 1
28 5 5 LEU HA H 4.377 0.020 1
29 5 5 LEU HB2 H 1.589 0.020 1
30 5 5 LEU HB3 H 1.589 0.020 1
31 5 5 LEU CA C 54.547 0.3 1
32 5 5 LEU CB C 42.636 0.3 1
33 5 5 LEU N N 126.619 0.3 1
34 6 6 SER H H 8.468 0.020 1
35 6 6 SER HA H 4.621 0.020 1
36 6 6 SER CA C 55.807 0.3 1
37 6 6 SER CB C 63.262 0.3 1
38 6 6 SER N N 118.319 0.3 1
39 7 7 PRO HA H 4.327 0.020 1
40 7 7 PRO HB2 H 2.224 0.020 2
41 7 7 PRO HB3 H 2.195 0.020 2
42 7 7 PRO HG2 H 1.923 0.020 1
43 7 7 PRO HD2 H 3.660 0.020 1
44 7 7 PRO CA C 63.973 0.3 1
45 7 7 PRO CB C 32.252 0.3 1
46 7 7 PRO CG C 26.824 0.3 1
47 7 7 PRO CD C 49.792 0.3 1
48 8 8 ARG H H 8.126 0.020 1
49 8 8 ARG HA H 3.883 0.020 1
50 8 8 ARG HB2 H 1.836 0.020 1
51 8 8 ARG HB3 H 1.836 0.020 1
52 8 8 ARG HG2 H 1.581 0.020 1
53 8 8 ARG HG3 H 1.581 0.020 1
54 8 8 ARG HD2 H 3.113 0.020 1
55 8 8 ARG HD3 H 3.113 0.020 1
56 8 8 ARG CA C 58.500 0.3 1
57 8 8 ARG CB C 30.081 0.3 1
58 8 8 ARG N N 117.127 0.3 1
59 9 9 ASP H H 7.798 0.020 1
60 9 9 ASP HA H 4.293 0.020 1
61 9 9 ASP HB2 H 2.341 0.020 2
62 9 9 ASP HB3 H 2.796 0.020 2
63 9 9 ASP CA C 56.968 0.3 1
64 9 9 ASP CB C 39.964 0.3 1
65 9 9 ASP N N 121.397 0.3 1
66 10 10 GLU H H 8.447 0.020 1
67 10 10 GLU HA H 3.641 0.020 1
68 10 10 GLU HB2 H 1.997 0.020 1
69 10 10 GLU HB3 H 1.997 0.020 1
70 10 10 GLU HG2 H 2.053 0.020 2
71 10 10 GLU HG3 H 2.148 0.020 2
72 10 10 GLU CA C 60.325 0.3 1
73 10 10 GLU CB C 28.944 0.3 1
74 10 10 GLU CG C 35.521 0.3 1
75 10 10 GLU N N 120.170 0.3 1
76 11 11 ARG H H 7.938 0.020 1
77 11 11 ARG HA H 3.827 0.020 1
78 11 11 ARG HB2 H 1.949 0.020 1
79 11 11 ARG HB3 H 1.949 0.020 1
80 11 11 ARG HG2 H 1.974 0.020 1
81 11 11 ARG HG3 H 1.974 0.020 1
82 11 11 ARG CA C 57.424 0.3 1
83 11 11 ARG CB C 29.570 0.3 1
84 11 11 ARG CG C 27.193 0.3 1
85 11 11 ARG N N 116.798 0.3 1
86 12 12 THR H H 8.053 0.020 1
87 12 12 THR HA H 4.216 0.020 1
88 12 12 THR HB H 3.808 0.020 1
89 12 12 THR HG2 H 1.053 0.020 1
90 12 12 THR CA C 62.162 0.3 1
91 12 12 THR CB C 67.019 0.3 1
92 12 12 THR CG2 C 21.352 0.3 1
93 12 12 THR N N 116.774 0.3 1
94 13 13 LEU H H 7.868 0.020 1
95 13 13 LEU HA H 3.715 0.020 1
96 13 13 LEU HB2 H 1.393 0.020 2
97 13 13 LEU HB3 H 1.875 0.020 2
98 13 13 LEU HD1 H 0.721 0.020 1
99 13 13 LEU HD2 H 0.721 0.020 1
100 13 13 LEU CA C 58.500 0.3 1
101 13 13 LEU CB C 42.162 0.3 1
102 13 13 LEU CD1 C 24.620 0.3 1
103 13 13 LEU N N 121.225 0.3 1
104 14 14 VAL H H 7.704 0.020 1
105 14 14 VAL HA H 3.102 0.020 1
106 14 14 VAL HB H 1.754 0.020 1
107 14 14 VAL HG1 H 0.585 0.020 1
108 14 14 VAL HG2 H 0.585 0.020 1
109 14 14 VAL CA C 66.193 0.3 1
110 14 14 VAL CB C 31.230 0.3 1
111 14 14 VAL CG1 C 20.246 0.3 1
112 14 14 VAL N N 116.410 0.3 1
113 15 15 ARG H H 8.038 0.020 1
114 15 15 ARG HA H 4.401 0.020 1
115 15 15 ARG HB2 H 1.576 0.020 1
116 15 15 ARG HB3 H 1.576 0.020 1
117 15 15 ARG HD2 H 3.110 0.020 1
118 15 15 ARG HD3 H 3.110 0.020 1
119 15 15 ARG CA C 58.085 0.3 1
120 15 15 ARG CB C 28.073 0.3 1
121 15 15 ARG CD C 42.101 0.3 1
122 15 15 ARG N N 118.617 0.3 1
123 16 16 LYS H H 7.797 0.020 1
124 16 16 LYS HA H 3.989 0.020 1
125 16 16 LYS HB2 H 1.852 0.020 1
126 16 16 LYS HB3 H 1.852 0.020 1
127 16 16 LYS HG2 H 1.496 0.020 1
128 16 16 LYS HG3 H 1.496 0.020 1
129 16 16 LYS HD2 H 0.762 0.020 1
130 16 16 LYS HD3 H 0.762 0.020 1
131 16 16 LYS HE2 H 3.079 0.020 1
132 16 16 LYS HE3 H 3.079 0.020 1
133 16 16 LYS CB C 31.168 0.3 1
134 16 16 LYS CG C 25.616 0.3 1
135 16 16 LYS CD C 26.810 0.3 1
136 16 16 LYS CE C 42.776 0.3 1
137 16 16 LYS N N 116.918 0.3 1
138 17 17 VAL H H 7.409 0.020 1
139 17 17 VAL HA H 3.715 0.020 1
140 17 17 VAL HB H 1.950 0.020 1
141 17 17 VAL HG1 H 0.899 0.020 1
142 17 17 VAL HG2 H 0.899 0.020 1
143 17 17 VAL CA C 63.999 0.3 1
144 17 17 VAL CB C 31.259 0.3 1
145 17 17 VAL CG1 C 22.446 0.3 1
146 17 17 VAL N N 116.788 0.3 1
147 18 18 GLN H H 7.988 0.020 1
148 18 18 GLN HA H 4.073 0.020 1
149 18 18 GLN HB2 H 1.900 0.020 2
150 18 18 GLN HB3 H 2.212 0.020 2
151 18 18 GLN HG2 H 2.350 0.020 2
152 18 18 GLN HG3 H 2.618 0.020 2
153 18 18 GLN HE21 H 6.776 0.020 1
154 18 18 GLN HE22 H 7.276 0.020 1
155 18 18 GLN CB C 27.943 0.3 1
156 18 18 GLN CG C 31.137 0.3 1
157 18 18 GLN N N 120.756 0.3 1
158 18 18 GLN NE2 N 110.939 0.3 1
159 19 19 ILE H H 7.700 0.020 1
160 19 19 ILE HA H 3.949 0.020 1
161 19 19 ILE HB H 1.758 0.020 1
162 19 19 ILE HG12 H 1.092 0.020 2
163 19 19 ILE HG13 H 1.569 0.020 2
164 19 19 ILE HG2 H 0.763 0.020 1
165 19 19 ILE HD1 H 0.737 0.020 1
166 19 19 ILE CA C 63.210 0.3 1
167 19 19 ILE CB C 38.723 0.3 1
168 19 19 ILE CG1 C 26.809 0.3 1
169 19 19 ILE CG2 C 17.160 0.3 1
170 19 19 ILE CD1 C 12.628 0.3 1
171 19 19 ILE N N 116.961 0.3 1
172 20 20 ASN H H 7.961 0.020 1
173 20 20 ASN HA H 5.190 0.020 1
174 20 20 ASN HB2 H 2.597 0.020 2
175 20 20 ASN HB3 H 2.795 0.020 2
176 20 20 ASN HD21 H 7.021 0.020 1
177 20 20 ASN HD22 H 7.515 0.020 1
178 20 20 ASN CA C 49.742 0.3 1
179 20 20 ASN CB C 38.826 0.3 1
180 20 20 ASN N N 116.535 0.3 1
181 20 20 ASN ND2 N 111.874 0.3 1
182 21 21 PRO HA H 4.703 0.020 1
183 21 21 PRO HB2 H 2.395 0.020 2
184 21 21 PRO HB3 H 1.912 0.020 2
185 21 21 PRO HD2 H 3.752 0.020 2
186 21 21 PRO HD3 H 3.442 0.020 2
187 21 21 PRO CA C 63.999 0.3 1
188 21 21 PRO CB C 32.291 0.3 1
189 21 21 PRO CD C 50.840 0.3 1
190 22 22 ARG H H 7.984 0.020 1
191 22 22 ARG HA H 4.246 0.020 1
192 22 22 ARG HB2 H 1.756 0.020 2
193 22 22 ARG HB3 H 1.930 0.020 2
194 22 22 ARG HG2 H 1.581 0.020 1
195 22 22 ARG HG3 H 1.581 0.020 1
196 22 22 ARG CA C 55.758 0.3 1
197 22 22 ARG CB C 28.950 0.3 1
198 22 22 ARG N N 116.071 0.3 1
199 23 23 THR H H 7.691 0.020 1
200 23 23 THR HA H 4.004 0.020 1
201 23 23 THR HB H 3.867 0.020 1
202 23 23 THR HG2 H 1.227 0.020 1
203 23 23 THR CA C 63.991 0.3 1
204 23 23 THR CB C 69.471 0.3 1
205 23 23 THR CG2 C 22.409 0.3 1
206 23 23 THR N N 117.922 0.3 1
207 24 24 THR H H 8.781 0.020 1
208 24 24 THR HA H 4.446 0.020 1
209 24 24 THR HB H 4.597 0.020 1
210 24 24 THR HG2 H 1.267 0.020 1
211 24 24 THR CA C 60.704 0.3 1
212 24 24 THR CB C 71.662 0.3 1
213 24 24 THR CG2 C 21.341 0.3 1
214 24 24 THR N N 117.758 0.3 1
215 25 25 ALA H H 9.073 0.020 1
216 25 25 ALA HA H 3.903 0.020 1
217 25 25 ALA HB H 1.340 0.020 1
218 25 25 ALA CA C 55.183 0.3 1
219 25 25 ALA CB C 18.416 0.3 1
220 25 25 ALA N N 122.495 0.3 1
221 26 26 LYS H H 8.330 0.020 1
222 26 26 LYS HA H 3.764 0.020 1
223 26 26 LYS HB2 H 1.730 0.020 1
224 26 26 LYS HB3 H 1.730 0.020 1
225 26 26 LYS HG2 H 1.322 0.020 2
226 26 26 LYS HG3 H 1.367 0.020 2
227 26 26 LYS CA C 59.634 0.3 1
228 26 26 LYS CB C 32.087 0.3 1
229 26 26 LYS CG C 24.627 0.3 1
230 26 26 LYS N N 116.570 0.3 1
231 27 27 ASP H H 7.749 0.020 1
232 27 27 ASP HA H 4.333 0.020 1
233 27 27 ASP HB2 H 2.482 0.020 2
234 27 27 ASP HB3 H 3.000 0.020 2
235 27 27 ASP CA C 57.046 0.3 1
236 27 27 ASP CB C 39.922 0.3 1
237 27 27 ASP N N 120.108 0.3 1
238 28 28 LEU H H 7.922 0.020 1
239 28 28 LEU HA H 3.988 0.020 1
240 28 28 LEU HB2 H 1.191 0.020 2
241 28 28 LEU HB3 H 2.112 0.020 2
242 28 28 LEU HG H 1.758 0.020 1
243 28 28 LEU HD1 H 0.628 0.020 1
244 28 28 LEU HD2 H 0.628 0.020 1
245 28 28 LEU CA C 57.456 0.3 1
246 28 28 LEU CB C 41.007 0.3 1
247 28 28 LEU CG C 25.716 0.3 1
248 28 28 LEU CD1 C 25.685 0.3 1
249 28 28 LEU N N 121.709 0.3 1
250 29 29 VAL H H 8.182 0.020 1
251 29 29 VAL HA H 3.354 0.020 1
252 29 29 VAL HB H 2.148 0.020 1
253 29 29 VAL HG1 H 0.948 0.020 1
254 29 29 VAL HG2 H 0.948 0.020 1
255 29 29 VAL CA C 67.282 0.3 1
256 29 29 VAL CB C 31.777 0.3 1
257 29 29 VAL CG1 C 20.397 0.3 1
258 29 29 VAL N N 119.139 0.3 1
259 30 30 LYS H H 7.557 0.020 1
260 30 30 LYS HA H 4.047 0.020 1
261 30 30 LYS HB2 H 1.930 0.020 1
262 30 30 LYS HB3 H 1.930 0.020 1
263 30 30 LYS HG2 H 1.465 0.020 1
264 30 30 LYS HG3 H 1.465 0.020 1
265 30 30 LYS HD2 H 1.651 0.020 1
266 30 30 LYS HD3 H 1.651 0.020 1
267 30 30 LYS HE2 H 2.877 0.020 1
268 30 30 LYS HE3 H 2.877 0.020 1
269 30 30 LYS CA C 58.502 0.3 1
270 30 30 LYS CB C 32.351 0.3 1
271 30 30 LYS CG C 27.230 0.3 1
272 30 30 LYS CD C 27.877 0.3 1
273 30 30 LYS CE C 40.989 0.3 1
274 30 30 LYS N N 119.688 0.3 1
275 31 31 MET H H 7.950 0.020 1
276 31 31 MET HA H 4.060 0.020 1
277 31 31 MET HB2 H 2.300 0.020 1
278 31 31 MET HB3 H 2.300 0.020 1
279 31 31 MET HG2 H 2.513 0.020 1
280 31 31 MET HG3 H 2.513 0.020 1
281 31 31 MET HE H 1.893 0.020 1
282 31 31 MET CA C 58.567 0.3 1
283 31 31 MET CB C 35.568 0.3 1
284 31 31 MET CG C 36.053 0.3 1
285 31 31 MET CE C 16.968 0.3 1
286 31 31 MET N N 119.115 0.3 1
287 32 32 LEU H H 8.007 0.020 1
288 32 32 LEU HA H 4.133 0.020 1
289 32 32 LEU HB2 H 1.775 0.020 1
290 32 32 LEU HB3 H 1.775 0.020 1
291 32 32 LEU HG H 1.339 0.020 1
292 32 32 LEU HD1 H 0.665 0.020 1
293 32 32 LEU HD2 H 0.665 0.020 1
294 32 32 LEU CA C 56.777 0.3 1
295 32 32 LEU CB C 40.816 0.3 1
296 32 32 LEU CD1 C 25.696 0.3 1
297 32 32 LEU N N 119.019 0.3 1
298 33 33 GLU H H 8.346 0.020 1
299 33 33 GLU HA H 4.561 0.020 1
300 33 33 GLU HB2 H 2.116 0.020 1
301 33 33 GLU HB3 H 2.116 0.020 1
302 33 33 GLU HG2 H 2.428 0.020 1
303 33 33 GLU HG3 H 2.428 0.020 1
304 33 33 GLU CA C 59.750 0.3 1
305 33 33 GLU CB C 28.903 0.3 1
306 33 33 GLU CG C 35.546 0.3 1
307 33 33 GLU N N 122.635 0.3 1
308 34 34 GLU H H 7.896 0.020 1
309 34 34 GLU HA H 4.133 0.020 1
310 34 34 GLU HB2 H 2.175 0.020 1
311 34 34 GLU HB3 H 2.175 0.020 1
312 34 34 GLU HG2 H 2.211 0.020 1
313 34 34 GLU HG3 H 2.211 0.020 1
314 34 34 GLU CA C 58.385 0.3 1
315 34 34 GLU CB C 29.027 0.3 1
316 34 34 GLU CG C 35.570 0.3 1
317 34 34 GLU N N 118.905 0.3 1
318 35 35 THR H H 7.539 0.020 1
319 35 35 THR HA H 4.471 0.020 1
320 35 35 THR HB H 4.507 0.020 1
321 35 35 THR HG2 H 1.189 0.020 1
322 35 35 THR CA C 60.732 0.3 1
323 35 35 THR CB C 68.402 0.3 1
324 35 35 THR CG2 C 21.313 0.3 1
325 35 35 THR N N 107.147 0.3 1
326 36 36 GLY H H 7.760 0.020 1
327 36 36 GLY HA2 H 4.314 0.020 2
328 36 36 GLY HA3 H 3.653 0.020 2
329 36 36 GLY CA C 45.397 0.3 1
330 36 36 GLY N N 108.269 0.3 1
331 37 37 THR H H 7.953 0.020 1
332 37 37 THR HA H 4.357 0.020 1
333 37 37 THR HB H 3.656 0.020 1
334 37 37 THR HG2 H 0.972 0.020 1
335 37 37 THR CA C 61.814 0.3 1
336 37 37 THR CB C 69.471 0.3 1
337 37 37 THR CG2 C 21.331 0.3 1
338 37 37 THR N N 119.889 0.3 1
339 38 38 LYS H H 8.592 0.020 1
340 38 38 LYS HA H 4.385 0.020 1
341 38 38 LYS HB3 H 1.628 0.020 1
342 38 38 LYS HG3 H 1.312 0.020 1
343 38 38 LYS CA C 55.137 0.3 1
344 38 38 LYS CB C 32.350 0.3 1
345 38 38 LYS N N 129.080 0.3 1
346 39 39 VAL H H 8.234 0.020 1
347 39 39 VAL HA H 4.580 0.020 1
348 39 39 VAL HB H 1.972 0.020 1
349 39 39 VAL HG1 H 0.800 0.020 2
350 39 39 VAL HG2 H 0.747 0.020 2
351 39 39 VAL CA C 58.558 0.3 1
352 39 39 VAL CB C 35.558 0.3 1
353 39 39 VAL CG1 C 20.011 0.3 1
354 39 39 VAL CG2 C 20.011 0.3 1
355 39 39 VAL N N 120.322 0.3 1
356 40 40 SER H H 8.180 0.020 1
357 40 40 SER HA H 4.585 0.020 1
358 40 40 SER HB2 H 4.266 0.020 1
359 40 40 SER HB3 H 4.266 0.020 1
360 40 40 SER CA C 56.320 0.3 1
361 40 40 SER CB C 65.465 0.3 1
362 40 40 SER N N 116.025 0.3 1
363 41 41 ILE H H 8.902 0.020 1
364 41 41 ILE HA H 3.544 0.020 1
365 41 41 ILE HB H 1.871 0.020 1
366 41 41 ILE HG12 H 1.075 0.020 2
367 41 41 ILE HG13 H 1.632 0.020 2
368 41 41 ILE HG2 H 0.839 0.020 1
369 41 41 ILE HD1 H 0.816 0.020 1
370 41 41 ILE CA C 63.963 0.3 1
371 41 41 ILE CB C 37.732 0.3 1
372 41 41 ILE CG1 C 29.057 0.3 1
373 41 41 ILE CG2 C 16.978 0.3 1
374 41 41 ILE CD1 C 13.706 0.3 1
375 41 41 ILE N N 121.975 0.3 1
376 42 42 SER H H 8.277 0.020 1
377 42 42 SER HA H 4.259 0.020 1
378 42 42 SER HB2 H 3.817 0.020 2
379 42 42 SER HB3 H 3.985 0.020 2
380 42 42 SER CA C 61.429 0.3 1
381 42 42 SER CB C 62.056 0.3 1
382 42 42 SER N N 114.947 0.3 1
383 43 43 THR H H 7.807 0.020 1
384 43 43 THR HA H 4.262 0.020 1
385 43 43 THR HB H 3.907 0.020 1
386 43 43 THR HG2 H 1.153 0.020 1
387 43 43 THR CA C 66.520 0.3 1
388 43 43 THR CB C 66.301 0.3 1
389 43 43 THR CG2 C 21.762 0.3 1
390 43 43 THR N N 120.757 0.3 1
391 44 44 VAL H H 7.468 0.020 1
392 44 44 VAL HA H 3.298 0.020 1
393 44 44 VAL HB H 2.104 0.020 1
394 44 44 VAL HG1 H 0.863 0.020 1
395 44 44 VAL HG2 H 0.863 0.020 1
396 44 44 VAL CB C 31.231 0.3 1
397 44 44 VAL CG1 C 22.409 0.3 1
398 44 44 VAL N N 120.024 0.3 1
399 45 45 LYS H H 8.565 0.020 1
400 45 45 LYS HA H 3.650 0.020 1
401 45 45 LYS HB2 H 1.757 0.020 1
402 45 45 LYS HB3 H 1.757 0.020 1
403 45 45 LYS HG2 H 1.206 0.020 1
404 45 45 LYS HG3 H 1.206 0.020 1
405 45 45 LYS HD2 H 1.574 0.020 1
406 45 45 LYS HD3 H 1.574 0.020 1
407 45 45 LYS HE2 H 2.740 0.020 1
408 45 45 LYS HE3 H 2.740 0.020 1
409 45 45 LYS CA C 60.886 0.3 1
410 45 45 LYS CB C 31.804 0.3 1
411 45 45 LYS CG C 26.633 0.3 1
412 45 45 LYS CE C 41.032 0.3 1
413 45 45 LYS N N 117.782 0.3 1
414 46 46 ARG H H 7.790 0.020 1
415 46 46 ARG HA H 4.001 0.020 1
416 46 46 ARG HB2 H 1.912 0.020 1
417 46 46 ARG HB3 H 1.912 0.020 1
418 46 46 ARG HG2 H 1.573 0.020 1
419 46 46 ARG HG3 H 1.573 0.020 1
420 46 46 ARG CA C 59.345 0.3 1
421 46 46 ARG CB C 29.560 0.3 1
422 46 46 ARG N N 118.405 0.3 1
423 47 47 VAL H H 7.717 0.020 1
424 47 47 VAL HA H 3.605 0.020 1
425 47 47 VAL HB H 2.151 0.020 1
426 47 47 VAL HG1 H 0.965 0.020 2
427 47 47 VAL HG2 H 0.818 0.020 2
428 47 47 VAL CA C 66.156 0.3 1
429 47 47 VAL CB C 31.259 0.3 1
430 47 47 VAL CG1 C 22.409 0.3 1
431 47 47 VAL CG2 C 21.313 0.3 1
432 47 47 VAL N N 119.359 0.3 1
433 48 48 LEU H H 8.062 0.020 1
434 48 48 LEU HA H 3.987 0.020 1
435 48 48 LEU HB2 H 1.823 0.020 1
436 48 48 LEU HB3 H 1.823 0.020 1
437 48 48 LEU HD1 H 0.585 0.020 2
438 48 48 LEU HD2 H 0.317 0.020 2
439 48 48 LEU CA C 54.740 0.3 1
440 48 48 LEU CB C 43.214 0.3 1
441 48 48 LEU CD1 C 22.428 0.3 1
442 48 48 LEU CD2 C 21.343 0.3 1
443 48 48 LEU N N 117.922 0.3 1
444 49 49 TYR H H 8.356 0.020 1
445 49 49 TYR HA H 4.405 0.020 1
446 49 49 TYR HB2 H 3.106 0.020 1
447 49 49 TYR HB3 H 3.106 0.020 1
448 49 49 TYR HD1 H 7.069 0.020 1
449 49 49 TYR HD2 H 7.069 0.020 1
450 49 49 TYR HE1 H 6.734 0.020 1
451 49 49 TYR HE2 H 6.734 0.020 1
452 49 49 TYR CA C 60.305 0.3 1
453 49 49 TYR CB C 37.392 0.3 1
454 49 49 TYR CD1 C 133.430 0.3 1
455 49 49 TYR CE1 C 118.061 0.3 1
456 49 49 TYR N N 119.104 0.3 1
457 50 50 ARG H H 8.153 0.020 1
458 50 50 ARG HA H 3.981 0.020 1
459 50 50 ARG HB2 H 1.574 0.020 1
460 50 50 ARG HB3 H 1.574 0.020 1
461 50 50 ARG CA C 58.112 0.3 1
462 50 50 ARG CB C 27.861 0.3 1
463 50 50 ARG N N 119.327 0.3 1
464 52 52 ASN H H 8.104 0.020 1
465 52 52 ASN HA H 4.473 0.020 1
466 52 52 ASN HB2 H 2.685 0.020 2
467 52 52 ASN HB3 H 2.929 0.020 2
468 52 52 ASN HD21 H 6.833 0.020 1
469 52 52 ASN HD22 H 7.532 0.020 1
470 52 52 ASN CA C 54.051 0.3 1
471 52 52 ASN CB C 36.661 0.3 1
472 52 52 ASN N N 116.505 0.3 1
473 52 52 ASN ND2 N 112.110 0.3 1
474 53 53 LEU H H 8.063 0.020 1
475 53 53 LEU HA H 4.419 0.020 1
476 53 53 LEU HB2 H 1.547 0.020 1
477 53 53 LEU HB3 H 1.547 0.020 1
478 53 53 LEU HD1 H 0.809 0.020 1
479 53 53 LEU HD2 H 0.809 0.020 1
480 53 53 LEU CA C 54.125 0.3 1
481 53 53 LEU CB C 42.071 0.3 1
482 53 53 LEU N N 118.960 0.3 1
483 54 54 LYS H H 7.921 0.020 1
484 54 54 LYS HA H 4.249 0.020 1
485 54 54 LYS HB2 H 1.763 0.020 1
486 54 54 LYS HB3 H 1.763 0.020 1
487 54 54 LYS HG2 H 1.326 0.020 1
488 54 54 LYS HG3 H 1.326 0.020 1
489 54 54 LYS HD2 H 1.577 0.020 1
490 54 54 LYS HD3 H 1.577 0.020 1
491 54 54 LYS CA C 55.897 0.3 1
492 54 54 LYS CB C 33.548 0.3 1
493 54 54 LYS N N 119.125 0.3 1
494 55 55 GLY H H 8.472 0.020 1
495 55 55 GLY HA2 H 3.949 0.020 2
496 55 55 GLY HA3 H 3.901 0.020 2
497 55 55 GLY CA C 44.929 0.3 1
498 55 55 GLY N N 109.823 0.3 1
499 56 56 ARG H H 8.277 0.020 1
500 56 56 ARG HA H 4.160 0.020 1
501 56 56 ARG HB2 H 1.811 0.020 1
502 56 56 ARG HB3 H 1.811 0.020 1
503 56 56 ARG CA C 56.471 0.3 1
504 56 56 ARG CB C 30.238 0.3 1
505 56 56 ARG N N 120.521 0.3 1
506 57 57 SER H H 8.458 0.020 1
507 57 57 SER HA H 4.324 0.020 1
508 57 57 SER HB2 H 3.821 0.020 1
509 57 57 SER HB3 H 3.821 0.020 1
510 57 57 SER HG H 1.560 0.020 1
511 57 57 SER CA C 58.621 0.3 1
512 57 57 SER CB C 63.167 0.3 1
513 57 57 SER N N 116.517 0.3 1
514 58 58 ALA H H 8.261 0.020 1
515 58 58 ALA HA H 4.259 0.020 1
516 58 58 ALA HB H 1.377 0.020 1
517 58 58 ALA CA C 52.356 0.3 1
518 58 58 ALA CB C 18.689 0.3 1
519 58 58 ALA N N 125.301 0.3 1
520 59 59 ARG H H 8.162 0.020 1
521 59 59 ARG HA H 4.163 0.020 1
522 59 59 ARG HB2 H 1.776 0.020 1
523 59 59 ARG HB3 H 1.776 0.020 1
524 59 59 ARG HG2 H 1.774 0.020 1
525 59 59 ARG HG3 H 1.774 0.020 1
526 59 59 ARG HD2 H 3.114 0.020 1
527 59 59 ARG HD3 H 3.114 0.020 1
528 59 59 ARG CA C 56.443 0.3 1
529 59 59 ARG CB C 30.317 0.3 1
530 59 59 ARG CG C 29.028 0.3 1
531 59 59 ARG N N 119.327 0.3 1
532 60 60 LYS H H 8.230 0.020 1
533 60 60 LYS HA H 4.215 0.020 1
534 60 60 LYS HB2 H 1.763 0.020 1
535 60 60 LYS HB3 H 1.763 0.020 1
536 60 60 LYS HG2 H 1.403 0.020 1
537 60 60 LYS HG3 H 1.403 0.020 1
538 60 60 LYS N N 121.728 0.3 1
539 61 61 LEU H H 8.134 0.020 1
540 61 61 LEU HA H 4.254 0.020 1
541 61 61 LEU HB2 H 1.492 0.020 2
542 61 61 LEU HB3 H 1.582 0.020 2
543 61 61 LEU CA C 54.606 0.3 1
544 61 61 LEU CB C 42.061 0.3 1
545 61 61 LEU N N 122.537 0.3 1
546 62 62 GLU H H 8.170 0.020 1
547 62 62 GLU HA H 4.164 0.020 1
548 62 62 GLU HB2 H 1.835 0.020 1
549 62 62 GLU HB3 H 1.835 0.020 1
550 62 62 GLU HG2 H 2.162 0.020 1
551 62 62 GLU HG3 H 2.162 0.020 1
552 62 62 GLU CA C 55.886 0.3 1
553 62 62 GLU CB C 30.128 0.3 1
554 62 62 GLU N N 120.848 0.3 1
stop_
save_