data_27205
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Backbone 1H, 13C, and 15N Chemical Shift Assignments for Hs. Par3 PDZ3 domain
;
_BMRB_accession_number 27205
_BMRB_flat_file_name bmr27205.str
_Entry_type original
_Submission_date 2017-08-07
_Accession_date 2017-08-07
_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 Wiesner Silke . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 93
"13C chemical shifts" 190
"15N chemical shifts" 93
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2018-02-15 original BMRB .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
27197 'Chemical Shift Assignments for Dm. Par3 PDZ1 domain'
27198 'Chemical Shift Assignments for Dm. Par3 PDZ3 domain'
27203 'Chemical Shift Assignments for Dm. Par3 PDZ2 domain'
27204 'Chemical Shift Assignments for Hs. Par3 PDZ2 domain'
stop_
_Original_release_date 2017-08-07
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structural basis for the interaction between the cell polarity proteins Par3 and Par6
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 29440511
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Renschler Fabian A. .
2 Bruekner Susanne R. .
3 Salomon Paulin L. .
4 Mukherjee Amrita . .
5 Kullmann Lars . .
6 Schutz-Stoffregen Mira C. .
7 Henzler Christine . .
8 Pawson Tony . .
9 Krahn Michael P. .
10 Wiesner Silke . .
stop_
_Journal_abbreviation 'Sci. Signal.'
_Journal_name_full 'Science signaling'
_Journal_volume 11
_Journal_issue 517
_Journal_ISSN 1937-9145
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 9899
_Page_last 9899
_Year 2018
_Details .
loop_
_Keyword
'PDZ domain'
'Par proteins'
Par3
Par6
'cell polarity'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Hs. Par3 PDZ3 domain'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Hs. Par3 PDZ3 domain' $Par3_PDZ3_domain
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_Par3_PDZ3_domain
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Par3_PDZ3_domain
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 107
_Mol_residue_sequence
;
GAMGTREFLTFEVPLNDSGS
AGLGVSVKGNRSKENHADLG
IFVKSIINGGAASKDGRLRV
NDQLIAVNGESLLGKTNQDA
METLRRSMSTEGNKRGMIQL
IVARRIS
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 ALA 3 MET 4 GLY 5 THR
6 ARG 7 GLU 8 PHE 9 LEU 10 THR
11 PHE 12 GLU 13 VAL 14 PRO 15 LEU
16 ASN 17 ASP 18 SER 19 GLY 20 SER
21 ALA 22 GLY 23 LEU 24 GLY 25 VAL
26 SER 27 VAL 28 LYS 29 GLY 30 ASN
31 ARG 32 SER 33 LYS 34 GLU 35 ASN
36 HIS 37 ALA 38 ASP 39 LEU 40 GLY
41 ILE 42 PHE 43 VAL 44 LYS 45 SER
46 ILE 47 ILE 48 ASN 49 GLY 50 GLY
51 ALA 52 ALA 53 SER 54 LYS 55 ASP
56 GLY 57 ARG 58 LEU 59 ARG 60 VAL
61 ASN 62 ASP 63 GLN 64 LEU 65 ILE
66 ALA 67 VAL 68 ASN 69 GLY 70 GLU
71 SER 72 LEU 73 LEU 74 GLY 75 LYS
76 THR 77 ASN 78 GLN 79 ASP 80 ALA
81 MET 82 GLU 83 THR 84 LEU 85 ARG
86 ARG 87 SER 88 MET 89 SER 90 THR
91 GLU 92 GLY 93 ASN 94 LYS 95 ARG
96 GLY 97 MET 98 ILE 99 GLN 100 LEU
101 ILE 102 VAL 103 ALA 104 ARG 105 ARG
106 ILE 107 SER
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
$Par3_PDZ3_domain Human 9606 Eukaryota Metazoa Homo sapiens
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
$Par3_PDZ3_domain 'recombinant technology' . Escherichia coli . pETM-41
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
$Par3_PDZ3_domain 1 mM '[U-100% 13C; U-100% 15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 150 mM 'natural abundance'
DTT 1 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_XEASY
_Saveframe_category software
_Name XEASY
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bartels et al.' . .
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-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_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_HNCACB_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_C(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_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' 0.15 . M
pH 6.5 . 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
water C 13 protons na 0 na indirect . . . .
water H 1 protons ppm 4.8 internal indirect . . . 1
water N 15 protons na 0 na indirect . . . .
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_
_Experiment_label
'2D 1H-15N HSQC'
'3D CBCA(CO)NH'
'3D HNCACB'
'3D C(CO)NH'
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 'Hs. Par3 PDZ3 domain'
_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 2 2 ALA CA C 50.073 0.000 1
2 2 2 ALA CB C 17.052 0.000 1
3 3 3 MET CA C 53.200 0.083 1
4 3 3 MET CB C 30.551 0.128 1
5 3 3 MET H H 8.453 0.000 1
6 3 3 MET N N 119.876 0.000 1
7 4 4 GLY CA C 42.891 0.042 1
8 4 4 GLY H H 8.298 0.000 1
9 4 4 GLY N N 109.902 0.000 1
10 5 5 THR CA C 59.912 0.051 1
11 5 5 THR CB C 67.878 0.042 1
12 5 5 THR H H 8.124 0.000 1
13 5 5 THR N N 114.199 0.000 1
14 6 6 ARG CA C 52.935 0.050 1
15 6 6 ARG CB C 30.946 0.126 1
16 6 6 ARG H H 8.241 0.000 1
17 6 6 ARG N N 122.535 0.000 1
18 7 7 GLU CA C 51.915 0.027 1
19 7 7 GLU CB C 30.321 0.099 1
20 7 7 GLU H H 8.652 0.000 1
21 7 7 GLU N N 121.160 0.000 1
22 8 8 PHE CA C 53.067 0.017 1
23 8 8 PHE CB C 37.103 0.035 1
24 8 8 PHE H H 8.441 0.000 1
25 8 8 PHE N N 121.418 0.000 1
26 9 9 LEU CA C 51.618 0.063 1
27 9 9 LEU CB C 43.192 0.010 1
28 9 9 LEU H H 8.804 0.000 1
29 9 9 LEU N N 124.941 0.000 1
30 10 10 THR CA C 58.924 0.125 1
31 10 10 THR CB C 67.483 0.111 1
32 10 10 THR H H 8.006 0.000 1
33 10 10 THR N N 116.605 0.000 1
34 11 11 PHE CA C 51.619 0.003 1
35 11 11 PHE CB C 39.538 0.078 1
36 11 11 PHE H H 9.097 0.000 1
37 11 11 PHE N N 125.973 0.000 1
38 12 12 GLU CA C 53.198 0.048 1
39 12 12 GLU CB C 26.669 0.034 1
40 12 12 GLU H H 8.370 0.000 1
41 12 12 GLU N N 123.996 0.000 1
42 13 13 VAL CA C 57.485 0.000 1
43 13 13 VAL CB C 31.529 0.000 1
44 13 13 VAL H H 8.843 0.000 1
45 13 13 VAL N N 127.266 0.000 1
46 14 14 PRO CA C 60.239 0.000 1
47 14 14 PRO CB C 29.937 0.000 1
48 15 15 LEU CA C 51.558 0.069 1
49 15 15 LEU CB C 40.736 0.078 1
50 15 15 LEU H H 8.061 0.000 1
51 15 15 LEU N N 121.938 0.000 1
52 16 16 ASN CA C 51.782 0.160 1
53 16 16 ASN CB C 36.181 0.043 1
54 16 16 ASN H H 8.319 0.061 1
55 16 16 ASN N N 118.771 0.550 1
56 17 17 ASP CA C 52.376 0.043 1
57 17 17 ASP CB C 38.583 0.186 1
58 17 17 ASP H H 8.441 0.000 1
59 17 17 ASP N N 119.871 0.000 1
60 18 18 SER CA C 56.621 0.016 1
61 18 18 SER CB C 61.557 0.167 1
62 18 18 SER H H 8.065 0.000 1
63 18 18 SER N N 114.371 0.000 1
64 19 19 GLY CA C 43.529 0.000 1
65 19 19 GLY H H 8.367 0.000 1
66 19 19 GLY N N 110.418 0.000 1
67 20 20 SER CA C 56.872 0.000 1
68 20 20 SER CB C 60.992 0.000 1
69 21 21 ALA CA C 50.729 0.170 1
70 21 21 ALA CB C 16.793 0.127 1
71 21 21 ALA H H 8.229 0.000 1
72 21 21 ALA N N 124.512 0.000 1
73 22 22 GLY CA C 43.142 0.126 1
74 22 22 GLY H H 7.924 0.000 1
75 22 22 GLY N N 127.863 0.000 1
76 23 23 LEU CA C 54.347 0.065 1
77 23 23 LEU CB C 40.752 0.104 1
78 23 23 LEU H H 8.524 0.000 1
79 23 23 LEU N N 123.485 0.000 1
80 24 24 GLY CA C 45.492 0.049 1
81 24 24 GLY H H 8.382 0.000 1
82 24 24 GLY N N 128.723 0.000 1
83 25 25 VAL CA C 57.002 0.064 1
84 25 25 VAL CB C 33.455 0.108 1
85 25 25 VAL H H 7.721 0.000 1
86 25 25 VAL N N 114.285 0.000 1
87 26 26 SER CA C 54.347 0.065 1
88 26 26 SER CB C 62.447 0.007 1
89 26 26 SER H H 8.476 0.000 1
90 26 26 SER N N 118.496 0.000 1
91 27 27 VAL CA C 57.430 0.026 1
92 27 27 VAL CB C 32.636 0.020 1
93 27 27 VAL H H 8.781 0.000 1
94 27 27 VAL N N 121.590 0.000 1
95 28 28 LYS CA C 52.019 0.003 1
96 28 28 LYS CB C 34.471 0.128 1
97 28 28 LYS H H 8.933 0.000 1
98 28 28 LYS N N 120.301 0.000 1
99 29 29 GLY CA C 42.361 0.202 1
100 29 29 GLY H H 8.851 0.000 1
101 29 29 GLY N N 110.590 0.000 1
102 30 30 ASN CA C 49.350 0.000 1
103 30 30 ASN CB C 38.683 0.000 1
104 30 30 ASN H H 8.619 0.000 1
105 30 30 ASN N N 121.421 0.000 1
106 31 31 ARG CA C 52.685 0.000 1
107 31 31 ARG CB C 31.353 0.000 1
108 32 32 SER CA C 55.221 0.032 1
109 32 32 SER CB C 61.728 0.000 1
110 32 32 SER H H 8.816 0.000 1
111 32 32 SER N N 117.637 0.000 1
112 33 33 LYS CA C 57.455 0.000 1
113 33 33 LYS CB C 27.994 0.000 1
114 33 33 LYS H H 7.917 0.000 1
115 33 33 LYS N N 127.954 0.000 1
116 35 35 ASN CA C 50.293 0.000 1
117 35 35 ASN CB C 36.138 0.000 1
118 36 36 HIS CA C 54.614 0.067 1
119 36 36 HIS CB C 26.536 0.101 1
120 36 36 HIS H H 7.483 0.000 1
121 36 36 HIS N N 115.476 0.000 1
122 37 37 ALA CA C 49.809 0.019 1
123 37 37 ALA CB C 17.912 0.050 1
124 37 37 ALA H H 7.666 0.000 1
125 37 37 ALA N N 121.418 0.000 1
126 38 38 ASP CA C 53.231 0.000 1
127 38 38 ASP CB C 37.595 0.128 1
128 38 38 ASP H H 8.593 0.000 1
129 38 38 ASP N N 122.621 0.000 1
130 39 39 LEU CA C 52.146 0.008 1
131 39 39 LEU CB C 41.612 0.025 1
132 39 39 LEU H H 8.557 0.000 1
133 39 39 LEU N N 121.148 0.000 1
134 40 40 GLY CA C 41.250 0.062 1
135 40 40 GLY H H 7.807 0.000 1
136 40 40 GLY N N 129.238 0.000 1
137 41 41 ILE CA C 56.359 0.048 1
138 41 41 ILE CB C 37.168 0.100 1
139 41 41 ILE H H 8.640 0.000 1
140 41 41 ILE N N 113.512 0.000 1
141 42 42 PHE CA C 53.363 0.080 1
142 42 42 PHE CB C 41.382 0.061 1
143 42 42 PHE H H 8.842 0.000 1
144 42 42 PHE N N 122.105 0.000 1
145 43 43 VAL CA C 62.183 0.128 1
146 43 43 VAL CB C 29.402 0.024 1
147 43 43 VAL H H 8.828 0.000 1
148 43 43 VAL N N 120.387 0.000 1
149 44 44 LYS CA C 54.086 0.138 1
150 44 44 LYS CB C 31.473 0.120 1
151 44 44 LYS H H 9.485 0.000 1
152 44 44 LYS N N 109.988 0.000 1
153 45 45 SER CA C 55.264 0.054 1
154 45 45 SER CB C 62.742 0.022 1
155 45 45 SER H H 7.643 0.000 1
156 45 45 SER N N 111.019 0.000 1
157 46 46 ILE CA C 58.281 0.080 1
158 46 46 ILE CB C 37.194 0.059 1
159 46 46 ILE H H 8.570 0.000 1
160 46 46 ILE N N 123.566 0.000 1
161 47 47 ILE CA C 58.987 0.000 1
162 47 47 ILE CB C 35.538 0.000 1
163 47 47 ILE H H 8.253 0.000 1
164 47 47 ILE N N 128.379 0.000 1
165 49 49 GLY CA C 42.889 0.000 1
166 50 50 GLY CA C 42.284 0.034 1
167 50 50 GLY H H 7.467 0.000 1
168 50 50 GLY N N 127.520 0.000 1
169 51 51 ALA CA C 53.131 0.180 1
170 51 51 ALA CB C 16.695 0.162 1
171 51 51 ALA H H 8.687 0.000 1
172 51 51 ALA N N 120.559 0.000 1
173 52 52 ALA CA C 52.685 0.000 1
174 52 52 ALA CB C 16.400 0.000 1
175 52 52 ALA H H 8.699 0.000 1
176 52 52 ALA N N 119.355 0.000 1
177 53 53 SER CA C 58.381 0.020 1
178 53 53 SER CB C 60.546 0.047 1
179 53 53 SER H H 8.851 0.000 1
180 53 53 SER N N 118.324 0.000 1
181 54 54 LYS CA C 56.688 0.015 1
182 54 54 LYS CB C 29.960 0.069 1
183 54 54 LYS H H 8.053 0.000 1
184 54 54 LYS N N 120.129 0.000 1
185 55 55 ASP CA C 54.514 0.102 1
186 55 55 ASP CB C 41.843 0.010 1
187 55 55 ASP H H 7.537 0.000 1
188 55 55 ASP N N 118.324 0.000 1
189 56 56 GLY CA C 44.016 0.031 1
190 56 56 GLY H H 7.561 0.000 1
191 56 56 GLY N N 124.855 0.000 1
192 57 57 ARG CA C 56.161 0.020 1
193 57 57 ARG CB C 28.018 0.054 1
194 57 57 ARG H H 7.518 0.000 1
195 57 57 ARG N N 119.699 0.000 1
196 58 58 LEU CA C 53.593 0.110 1
197 58 58 LEU CB C 41.216 0.094 1
198 58 58 LEU H H 8.796 0.000 1
199 58 58 LEU N N 122.108 0.000 1
200 59 59 ARG C C 51.555 0.000 1
201 59 59 ARG CA C 51.550 0.000 1
202 59 59 ARG CB C 31.967 0.149 1
203 59 59 ARG H H 8.511 0.000 1
204 59 59 ARG N N 121.848 0.000 1
205 60 60 VAL CA C 63.007 0.088 1
206 60 60 VAL CB C 29.004 0.177 1
207 60 60 VAL H H 8.366 0.000 1
208 60 60 VAL N N 120.735 0.000 1
209 61 61 ASN CA C 53.824 0.009 1
210 61 61 ASN CB C 34.799 0.009 1
211 61 61 ASN H H 9.391 0.000 1
212 61 61 ASN N N 120.220 0.000 1
213 62 62 ASP CA C 48.872 7.468 1
214 62 62 ASP CB C 38.160 0.000 1
215 62 62 ASP H H 7.995 0.000 1
216 62 62 ASP N N 122.277 0.000 1
217 63 63 GLN CA C 51.683 0.128 1
218 63 63 GLN CB C 26.865 0.098 1
219 63 63 GLN H H 8.666 0.000 1
220 63 63 GLN N N 123.051 0.000 1
221 64 64 LEU CA C 53.076 0.000 1
222 64 64 LEU CB C 38.840 0.000 1
223 64 64 LEU H H 8.335 0.000 1
224 64 64 LEU N N 127.090 0.000 1
225 66 66 ALA CA C 50.226 0.000 1
226 66 66 ALA CB C 20.055 0.000 1
227 67 67 VAL CA C 56.640 0.167 1
228 67 67 VAL CB C 32.342 0.074 1
229 67 67 VAL H H 8.394 0.000 1
230 67 67 VAL N N 117.035 0.000 1
231 68 68 ASN CA C 51.755 0.067 1
232 68 68 ASN CB C 34.897 0.155 1
233 68 68 ASN H H 9.891 0.000 1
234 68 68 ASN N N 127.563 0.000 1
235 69 69 GLY CA C 43.031 0.115 1
236 69 69 GLY H H 8.957 0.000 1
237 69 69 GLY N N 125.973 0.000 1
238 70 70 GLU CA C 52.774 0.111 1
239 70 70 GLU CB C 27.945 0.049 1
240 70 70 GLU H H 8.159 0.000 1
241 70 70 GLU N N 123.480 0.000 1
242 71 71 SER CA C 56.289 0.000 1
243 71 71 SER CB C 61.728 0.000 1
244 71 71 SER H H 8.529 0.000 1
245 71 71 SER N N 118.238 0.000 1
246 74 74 GLY CA C 43.182 0.000 1
247 75 75 LYS CA C 52.244 0.024 1
248 75 75 LYS CB C 34.271 0.193 1
249 75 75 LYS H H 6.896 0.000 1
250 75 75 LYS N N 117.465 0.000 1
251 76 76 THR CA C 59.233 0.035 1
252 76 76 THR CB C 67.924 0.020 1
253 76 76 THR H H 8.898 0.000 1
254 76 76 THR N N 113.770 0.000 1
255 77 77 ASN CA C 53.624 0.075 1
256 77 77 ASN CB C 34.046 0.035 1
257 77 77 ASN H H 10.059 0.000 1
258 77 77 ASN N N 121.848 0.000 1
259 78 78 GLN CA C 57.002 0.064 1
260 78 78 GLN CB C 25.846 0.141 1
261 78 78 GLN H H 8.616 0.000 1
262 78 78 GLN N N 118.410 0.000 1
263 79 79 ASP CA C 54.607 0.128 1
264 79 79 ASP CB C 37.836 0.000 1
265 79 79 ASP H H 7.760 0.000 1
266 79 79 ASP N N 121.246 0.000 1
267 80 80 ALA CA C 53.495 0.012 1
268 80 80 ALA CB C 16.234 0.099 1
269 80 80 ALA H H 9.102 0.000 1
270 80 80 ALA N N 125.629 0.000 1
271 81 81 MET CA C 56.380 0.039 1
272 81 81 MET CB C 29.356 0.063 1
273 81 81 MET H H 8.452 0.000 1
274 81 81 MET N N 116.863 0.000 1
275 82 82 GLU CA C 56.540 0.000 1
276 82 82 GLU CB C 26.538 0.103 1
277 82 82 GLU H H 7.901 0.000 1
278 82 82 GLU N N 120.902 0.000 1
279 83 83 THR CA C 65.203 0.108 1
280 83 83 THR CB C 66.154 0.023 1
281 83 83 THR H H 8.136 0.000 1
282 83 83 THR N N 118.324 0.000 1
283 84 84 LEU CA C 56.248 0.106 1
284 84 84 LEU CB C 39.392 0.064 1
285 84 84 LEU H H 8.018 0.000 1
286 84 84 LEU N N 122.793 0.000 1
287 85 85 ARG CA C 57.618 0.000 1
288 85 85 ARG CB C 27.698 0.000 1
289 85 85 ARG H H 8.265 0.000 1
290 85 85 ARG N N 119.000 0.000 1
291 86 86 ARG CA C 56.958 0.048 1
292 86 86 ARG CB C 27.426 0.006 1
293 86 86 ARG H H 8.264 0.000 1
294 86 86 ARG N N 118.840 0.000 1
295 87 87 SER CA C 59.430 0.033 1
296 87 87 SER CB C 61.463 0.006 1
297 87 87 SER H H 7.901 0.000 1
298 87 87 SER N N 115.059 0.000 1
299 88 88 MET CA C 54.215 0.068 1
300 88 88 MET CB C 30.898 0.010 1
301 88 88 MET H H 7.608 0.000 1
302 88 88 MET N N 116.863 0.000 1
303 89 89 SER CA C 56.282 0.008 1
304 89 89 SER CB C 61.857 0.001 1
305 89 89 SER H H 7.479 0.000 1
306 89 89 SER N N 114.199 0.000 1
307 90 90 THR CA C 60.841 0.084 1
308 90 90 THR CB C 67.071 0.031 1
309 90 90 THR H H 8.171 0.000 1
310 90 90 THR N N 115.746 0.000 1
311 91 91 GLU CA C 55.463 0.080 1
312 91 91 GLU CB C 27.222 0.189 1
313 91 91 GLU H H 8.370 0.000 1
314 91 91 GLU N N 121.934 0.000 1
315 92 92 GLY CA C 43.580 0.066 1
316 92 92 GLY H H 8.206 0.000 1
317 92 92 GLY N N 108.957 0.000 1
318 93 93 ASN CA C 51.329 0.039 1
319 93 93 ASN CB C 36.277 0.006 1
320 93 93 ASN H H 7.913 0.000 1
321 93 93 ASN N N 118.496 0.000 1
322 94 94 LYS CA C 54.707 0.028 1
323 94 94 LYS CB C 30.076 0.119 1
324 94 94 LYS H H 8.100 0.000 1
325 94 94 LYS N N 120.902 0.000 1
326 95 95 ARG CA C 54.281 0.066 1
327 95 95 ARG CB C 28.667 0.104 1
328 95 95 ARG H H 8.171 0.000 1
329 95 95 ARG N N 119.098 0.000 1
330 96 96 GLY CA C 43.427 0.087 1
331 96 96 GLY H H 8.311 0.000 1
332 96 96 GLY N N 108.269 0.000 1
333 97 97 MET CA C 51.754 0.000 1
334 97 97 MET CB C 33.126 0.112 1
335 97 97 MET H H 7.619 0.000 1
336 97 97 MET N N 118.066 0.000 1
337 98 98 ILE CA C 57.003 0.002 1
338 98 98 ILE CB C 39.358 0.097 1
339 98 98 ILE H H 8.584 0.000 1
340 98 98 ILE N N 121.423 0.000 1
341 99 99 GLN CA C 52.280 0.060 1
342 99 99 GLN CB C 28.569 0.073 1
343 99 99 GLN H H 8.546 0.000 1
344 99 99 GLN N N 127.004 0.000 1
345 100 100 LEU CA C 51.033 0.076 1
346 100 100 LEU CB C 43.229 0.020 1
347 100 100 LEU H H 9.226 0.000 1
348 100 100 LEU N N 129.152 0.000 1
349 101 101 ILE CA C 58.250 0.018 1
350 101 101 ILE CB C 35.883 0.011 1
351 101 101 ILE H H 8.065 0.000 1
352 101 101 ILE N N 121.332 0.000 1
353 102 102 VAL CA C 55.361 0.151 1
354 102 102 VAL CB C 33.128 0.046 1
355 102 102 VAL H H 9.051 0.000 1
356 102 102 VAL N N 121.074 0.000 1
357 103 103 ALA CA C 47.557 0.122 1
358 103 103 ALA CB C 19.254 0.129 1
359 103 103 ALA H H 8.839 0.000 1
360 103 103 ALA N N 121.418 0.000 1
361 104 104 ARG CA C 52.372 0.032 1
362 104 104 ARG CB C 32.494 0.097 1
363 104 104 ARG H H 9.043 0.000 1
364 104 104 ARG N N 125.891 0.000 1
365 105 105 ARG CA C 54.446 0.034 1
366 105 105 ARG CB C 28.076 0.112 1
367 105 105 ARG H H 8.830 0.000 1
368 105 105 ARG N N 126.923 0.000 1
369 106 106 ILE CA C 59.037 0.028 1
370 106 106 ILE CB C 36.347 0.000 1
371 106 106 ILE H H 8.370 0.000 1
372 106 106 ILE N N 124.770 0.000 1
373 107 107 SER CA C 57.843 0.000 1
374 107 107 SER CB C 62.699 0.000 1
375 107 107 SER H H 7.926 0.000 1
376 107 107 SER N N 125.285 0.000 1
stop_
save_