data_17993
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
A coiled-coil scaffold for GPCR loop investigations
;
_BMRB_accession_number 17993
_BMRB_flat_file_name bmr17993.str
_Entry_type original
_Submission_date 2011-10-11
_Accession_date 2011-10-11
_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 Young John K. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 405
"13C chemical shifts" 348
"15N chemical shifts" 78
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2013-04-12 update BMRB 'update entry citation'
2013-01-07 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structural Characterization of an LPA1 Second Extracellular Loop Mimetic with a Self-Assembling Coiled-Coil Folding Constraint.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 23434648
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Young John K. .
2 Clayton Benjamin T. .
3 Kikonyogo Alexandra . .
4 Pham Truc-Chi T. .
5 Parrill Abby L. .
stop_
_Journal_abbreviation 'Int. J. Mol. Sci.'
_Journal_name_full 'International journal of molecular sciences'
_Journal_volume 14
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 2788
_Page_last 2807
_Year 2013
_Details .
loop_
_Keyword
'coiled coil'
LPA1
'NMR chemical shift assignments'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name EC2
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
EC2 $EC2
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_EC2
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common EC2
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 80
_Mol_residue_sequence
;
MQALEKELAQNEWELQALEK
ELAQLEKELQAWNCICDIEN
CSNMAPLYSDQALKKKLAQL
KWKLQALKKKNAQLKKKLQA
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLN 3 ALA 4 LEU 5 GLU
6 LYS 7 GLU 8 LEU 9 ALA 10 GLN
11 ASN 12 GLU 13 TRP 14 GLU 15 LEU
16 GLN 17 ALA 18 LEU 19 GLU 20 LYS
21 GLU 22 LEU 23 ALA 24 GLN 25 LEU
26 GLU 27 LYS 28 GLU 29 LEU 30 GLN
31 ALA 32 TRP 33 ASN 34 CYS 35 ILE
36 CYS 37 ASP 38 ILE 39 GLU 40 ASN
41 CYS 42 SER 43 ASN 44 MET 45 ALA
46 PRO 47 LEU 48 TYR 49 SER 50 ASP
51 GLN 52 ALA 53 LEU 54 LYS 55 LYS
56 LYS 57 LEU 58 ALA 59 GLN 60 LEU
61 LYS 62 TRP 63 LYS 64 LEU 65 GLN
66 ALA 67 LEU 68 LYS 69 LYS 70 LYS
71 ASN 72 ALA 73 GLN 74 LEU 75 LYS
76 LYS 77 LYS 78 LEU 79 GLN 80 ALA
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-05-12
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 2LQ4 "Structural Characterization Of An Lpa1 Second Extracellular Loop Mimetic With A Self-assembling Coiled-coil Folding Constraint" 100.00 80 100.00 100.00 3.20e-43
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$EC2 'E. coli' 562 Bacteria . Escherichia coli
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
$EC2 'recombinant technology' . Escherichia coli . pET-32
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
$EC2 1.0 mM '[U-100% 13C; U-100% 15N]'
Tris 50 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Zhengrong and Bax' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_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_3D_HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HNCACB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HNCO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HCACO_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCACO'
_Sample_label $sample_1
save_
save_3D_H(CCO)NH_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_NMR_spectrometer_expt
_Saveframe_category NMR_applied_experiment
_Experiment_name .
_BMRB_pulse_sequence_accession_number .
_Details .
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 6.0 . 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
TSP C 13 'methyl protons' ppm 0 external direct . . . .
TSP H 1 'methyl protons' ppm 0 external direct . . . 1.0
TSP N 15 'methyl protons' ppm 0 external direct . . . .
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'
'2D 1H-13C HSQC'
'3D HNCA'
'3D HN(CO)CA'
'3D HNCACB'
'3D HNCO'
'3D HCACO'
'3D H(CCO)NH'
'3D HCCH-TOCSY'
'3D 1H-15N 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 EC2
_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 MET HA H 4.30 0.05 1
2 1 1 MET HB2 H 1.60 0.05 2
3 1 1 MET HG2 H 2.34 0.05 2
4 1 1 MET HE H 2.07 0.05 1
5 1 1 MET C C 176.14 0.50 1
6 1 1 MET CA C 56.32 0.50 1
7 1 1 MET CB C 33.11 0.50 1
8 1 1 MET CG C 32.42 0.50 1
9 1 1 MET CE C 16.96 0.50 1
10 2 2 GLN H H 8.48 0.05 1
11 2 2 GLN HA H 4.27 0.05 1
12 2 2 GLN HB2 H 2.32 0.05 2
13 2 2 GLN HG2 H 2.32 0.05 2
14 2 2 GLN C C 174.33 0.50 1
15 2 2 GLN CA C 55.93 0.50 1
16 2 2 GLN CB C 29.94 0.50 1
17 2 2 GLN CG C 33.94 0.50 1
18 2 2 GLN N N 125.33 0.50 1
19 3 3 ALA H H 8.05 0.05 1
20 3 3 ALA HA H 4.08 0.05 1
21 3 3 ALA HB H 1.30 0.50 1
22 3 3 ALA C C 182.46 0.50 1
23 3 3 ALA CA C 53.93 0.50 1
24 3 3 ALA CB C 20.13 0.50 1
25 3 3 ALA N N 131.8 0.50 1
26 4 4 LEU H H 7.80 0.05 1
27 4 4 LEU HA H 3.98 0.05 1
28 4 4 LEU HB2 H 1.92 0.05 2
29 4 4 LEU HG H 1.52 0.05 1
30 4 4 LEU HD1 H 0.92 0.05 1
31 4 4 LEU HD2 H 0.98 0.05 1
32 4 4 LEU C C 179.2 0.50 1
33 4 4 LEU CA C 59.74 0.50 1
34 4 4 LEU CB C 41.00 0.50 1
35 4 4 LEU CG C 27.28 0.50 1
36 4 4 LEU CD1 C 20.14 0.50 1
37 4 4 LEU CD2 C 22.41 0.50 1
38 4 4 LEU N N 121.4 0.50 1
39 5 5 GLU H H 8.72 0.05 1
40 5 5 GLU HA H 4.10 0.05 1
41 5 5 GLU HB2 H 1.91 0.05 2
42 5 5 GLU HG2 H 2.50 0.05 2
43 5 5 GLU C C 179.02 0.50 1
44 5 5 GLU CA C 60.18 0.50 1
45 5 5 GLU CB C 29.39 0.50 1
46 5 5 GLU CG C 37.12 0.50 1
47 5 5 GLU N N 118.14 0.50 1
48 6 6 LYS H H 7.87 0.05 1
49 6 6 LYS HA H 4.17 0.05 1
50 6 6 LYS HB2 H 1.92 0.05 2
51 6 6 LYS HG2 H 1.53 0.05 2
52 6 6 LYS HD2 H 1.38 0.05 1
53 6 6 LYS HD3 H 1.69 0.05 1
54 6 6 LYS HE2 H 2.81 0.05 2
55 6 6 LYS C C 179.65 0.50 1
56 6 6 LYS CA C 59.59 0.50 1
57 6 6 LYS CB C 32.32 0.50 1
58 6 6 LYS CG C 29.43 0.50 1
59 6 6 LYS CD C 26.88 0.50 1
60 6 6 LYS CE C 42.03 0.50 1
61 6 6 LYS N N 122.06 0.50 1
62 7 7 GLU H H 7.88 0.05 1
63 7 7 GLU HA H 4.17 0.05 1
64 7 7 GLU HB2 H 2.02 0.05 1
65 7 7 GLU HB3 H 2.16 0.05 1
66 7 7 GLU HG2 H 2.24 0.05 1
67 7 7 GLU HG3 H 2.40 0.05 1
68 7 7 GLU C C 179.24 0.50 1
69 7 7 GLU CA C 60.02 0.50 1
70 7 7 GLU CB C 26.94 0.50 1
71 7 7 GLU CG C 32.56 0.50 1
72 7 7 GLU N N 120.86 0.50 1
73 8 8 LEU H H 8.52 0.05 1
74 8 8 LEU HA H 4.15 0.05 1
75 8 8 LEU HB2 H 1.94 0.05 2
76 8 8 LEU HG H 1.62 0.05 1
77 8 8 LEU HD1 H 0.87 0.05 1
78 8 8 LEU HD2 H 0.97 0.05 1
79 8 8 LEU C C 177.44 0.50 1
80 8 8 LEU CA C 58.38 0.50 1
81 8 8 LEU CB C 41.29 0.50 1
82 8 8 LEU CG C 27.65 0.50 1
83 8 8 LEU CD1 C 26.75 0.50 1
84 8 8 LEU CD2 C 26.75 0.50 1
85 8 8 LEU N N 121.58 0.50 1
86 9 9 ALA H H 7.97 0.05 1
87 9 9 ALA HA H 4.05 0.05 1
88 9 9 ALA HB H 1.46 0.05 1
89 9 9 ALA C C 180.92 0.50 1
90 9 9 ALA CA C 55.40 0.50 1
91 9 9 ALA CB C 17.85 0.50 1
92 9 9 ALA N N 121.52 0.50 1
93 10 10 GLN H H 8.03 0.05 1
94 10 10 GLN HA H 4.15 0.05 1
95 10 10 GLN HB2 H 2.16 0.05 1
96 10 10 GLN HB3 H 2.22 0.05 1
97 10 10 GLN HG2 H 2.49 0.05 2
98 10 10 GLN C C 177.85 0.50 1
99 10 10 GLN CA C 58.79 0.50 1
100 10 10 GLN CB C 28.15 0.50 1
101 10 10 GLN CG C 33.52 0.50 1
102 10 10 GLN N N 118.38 0.50 1
103 11 11 ASN H H 8.15 0.05 1
104 11 11 ASN HA H 4.50 0.05 1
105 11 11 ASN HB2 H 2.90 0.05 1
106 11 11 ASN HB3 H 2.98 0.05 1
107 11 11 ASN HD21 H 6.82 0.05 1
108 11 11 ASN HD22 H 7.66 0.05 1
109 11 11 ASN C C 176.77 0.50 1
110 11 11 ASN CA C 57.58 0.50 1
111 11 11 ASN CB C 40.49 0.50 1
112 11 11 ASN N N 120.48 0.50 1
113 12 12 GLU H H 8.87 0.05 1
114 12 12 GLU HA H 4.12 0.05 1
115 12 12 GLU HB2 H 2.07 0.05 1
116 12 12 GLU HB3 H 2.22 0.05 1
117 12 12 GLU HG2 H 2.38 0.05 1
118 12 12 GLU HG3 H 2.50 0.05 1
119 12 12 GLU C C 179.65 0.50 1
120 12 12 GLU CA C 59.90 0.50 1
121 12 12 GLU CB C 29.00 0.50 1
122 12 12 GLU CG C 36.78 0.50 1
123 12 12 GLU N N 118.15 0.50 1
124 13 13 TRP H H 8.08 0.05 1
125 13 13 TRP HA H 4.36 0.05 1
126 13 13 TRP HB2 H 3.42 0.05 1
127 13 13 TRP HB3 H 3.53 0.05 1
128 13 13 TRP C C 178.86 0.50 1
129 13 13 TRP CA C 61.06 0.50 1
130 13 13 TRP CB C 29.32 0.50 1
131 13 13 TRP N N 121.55 0.50 1
132 14 14 GLU H H 8.08 0.05 1
133 14 14 GLU HA H 4.16 0.05 1
134 14 14 GLU HB2 H 2.15 0.05 2
135 14 14 GLU HG2 H 2.38 0.05 1
136 14 14 GLU HG3 H 2.50 0.05 1
137 14 14 GLU C C 179.46 0.50 1
138 14 14 GLU CA C 59.43 0.50 1
139 14 14 GLU CB C 33.84 0.50 1
140 14 14 GLU N N 121.42 0.50 1
141 15 15 LEU H H 8.43 0.05 1
142 15 15 LEU HA H 3.92 0.05 1
143 15 15 LEU HB2 H 1.76 0.05 1
144 15 15 LEU HB3 H 1.95 0.05 1
145 15 15 LEU HG H 1.51 0.05 1
146 15 15 LEU HD1 H 0.91 0.05 2
147 15 15 LEU C C 178.70 0.50 1
148 15 15 LEU CA C 57.74 0.50 1
149 15 15 LEU CB C 42.06 0.50 1
150 15 15 LEU N N 120.23 0.50 1
151 16 16 GLN H H 8.29 0.05 1
152 16 16 GLN HA H 4.18 0.05 1
153 16 16 GLN HB2 H 2.08 0.05 1
154 16 16 GLN HB3 H 2.20 0.05 2
155 16 16 GLN HG2 H 2.34 0.05 2
156 16 16 GLN C C 177.92 0.50 1
157 16 16 GLN CA C 59.93 0.50 1
158 16 16 GLN CB C 29.57 0.50 1
159 16 16 GLN CG C 33.21 0.50 1
160 16 16 GLN N N 117.99 0.50 1
161 17 17 ALA H H 7.87 0.05 1
162 17 17 ALA HA H 4.24 0.05 1
163 17 17 ALA HB H 1.14 0.05 1
164 17 17 ALA C C 180.89 0.50 1
165 17 17 ALA CA C 54.97 0.50 1
166 17 17 ALA CB C 17.52 0.50 1
167 17 17 ALA N N 120.90 0.50 1
168 18 18 LEU H H 8.21 0.05 1
169 18 18 LEU HA H 3.94 0.05 1
170 18 18 LEU HB2 H 1.84 0.05 1
171 18 18 LEU HB3 H 1.97 0.05 1
172 18 18 LEU HG H 1.66 0.05 1
173 18 18 LEU HD1 H 0.93 0.05 2
174 18 18 LEU C C 179.10 0.50 1
175 18 18 LEU CA C 57.64 0.50 1
176 18 18 LEU CB C 41.83 0.50 1
177 18 18 LEU CG C 26.15 0.50 1
178 18 18 LEU CD1 C 25.40 0.50 2
179 18 18 LEU N N 121.52 0.50 1
180 19 19 GLU H H 8.62 0.05 1
181 19 19 GLU HA H 4.07 0.05 1
182 19 19 GLU HB2 H 2.10 0.05 1
183 19 19 GLU HB3 H 2.16 0.05 1
184 19 19 GLU HG2 H 2.52 0.05 2
185 19 19 GLU C C 179.92 0.50 1
186 19 19 GLU CA C 60.44 0.50 1
187 19 19 GLU CB C 29.33 0.50 1
188 19 19 GLU CG C 37.41 0.50 1
189 19 19 GLU N N 119.05 0.50 1
190 20 20 LYS H H 7.62 0.05 1
191 20 20 LYS HA H 3.95 0.05 1
192 20 20 LYS HB2 H 1.65 0.05 1
193 20 20 LYS HB3 H 1.91 0.05 1
194 20 20 LYS HG2 H 1.64 0.05 2
195 20 20 LYS HD2 H 1.49 0.05 2
196 20 20 LYS HE2 H 2.95 0.05 2
197 20 20 LYS C C 179.02 0.50 1
198 20 20 LYS CA C 59.64 0.50 1
199 20 20 LYS CB C 32.30 0.50 1
200 20 20 LYS CG C 29.17 0.50 1
201 20 20 LYS CD C 27.97 0.50 1
202 20 20 LYS CE C 39.15 0.50 1
203 20 20 LYS N N 119.75 0.50 1
204 21 21 GLU H H 7.87 0.05 1
205 21 21 GLU HA H 4.02 0.05 1
206 21 21 GLU HB2 H 2.17 0.05 2
207 21 21 GLU HG2 H 2.17 0.05 1
208 21 21 GLU HG3 H 2.36 0.05 1
209 21 21 GLU C C 179.35 0.50 1
210 21 21 GLU CA C 59.70 0.50 1
211 21 21 GLU CB C 29.76 0.50 1
212 21 21 GLU CG C 36.37 0.50 1
213 21 21 GLU N N 122.28 0.50 1
214 22 22 LEU H H 8.86 0.05 1
215 22 22 LEU HA H 3.95 0.05 1
216 22 22 LEU HB2 H 1.81 0.05 2
217 22 22 LEU HG H 1.65 0.05 1
218 22 22 LEU HD1 H 0.93 0.05 2
219 22 22 LEU C C 177.87 0.50 1
220 22 22 LEU CA C 58.53 0.50 1
221 22 22 LEU CB C 42.02 0.50 1
222 22 22 LEU CG C 26.02 0.50 1
223 22 22 LEU CD1 C 26.63 0.50 2
224 22 22 LEU N N 120.89 0.50 1
225 23 23 ALA H H 7.87 0.05 1
226 23 23 ALA HA H 4.09 0.05 1
227 23 23 ALA HB H 1.51 0.05 1
228 23 23 ALA C C 181.09 0.50 1
229 23 23 ALA CA C 55.06 0.50 1
230 23 23 ALA CB C 17.95 0.50 1
231 23 23 ALA N N 120.00 0.50 1
232 24 24 GLN H H 7.75 0.05 1
233 24 24 GLN HA H 4.22 0.05 1
234 24 24 GLN HB2 H 2.49 0.05 1
235 24 24 GLN HB3 H 2.26 0.05 1
236 24 24 GLN HG2 H 2.47 0.05 2
237 24 24 GLN C C 178.26 0.50 1
238 24 24 GLN CA C 58.69 0.50 1
239 24 24 GLN CB C 28.08 0.50 1
240 24 24 GLN CG C 34.15 0.50 1
241 24 24 GLN N N 117.93 0.50 1
242 25 25 LEU H H 8.17 0.05 1
243 25 25 LEU HA H 4.09 0.05 1
244 25 25 LEU HB2 H 1.42 0.05 2
245 25 25 LEU HG H 1.30 0.05 1
246 25 25 LEU HD1 H 0.90 0.05 2
247 25 25 LEU C C 179.13 0.50 1
248 25 25 LEU CA C 57.58 0.50 1
249 25 25 LEU CB C 42.09 0.50 1
250 25 25 LEU CG C 25.71 0.50 1
251 25 25 LEU CD1 C 23.84 0.50 2
252 25 25 LEU N N 121.96 0.50 1
253 26 26 GLU H H 8.61 0.05 1
254 26 26 GLU HA H 4.39 0.05 1
255 26 26 GLU HB2 H 2.16 0.05 2
256 26 26 GLU HG2 H 2.39 0.05 1
257 26 26 GLU HG3 H 2.50 0.05 1
258 26 26 GLU C C 178.85 0.50 1
259 26 26 GLU CA C 59.75 0.50 1
260 26 26 GLU CB C 29.30 0.50 1
261 26 26 GLU CG C 32.28 0.50 1
262 27 27 LYS H H 8.08 0.05 1
263 27 27 LYS HA H 3.58 0.05 1
264 27 27 LYS HB2 H 1.93 0.05 2
265 27 27 LYS HG2 H 1.48 0.05 2
266 27 27 LYS HD2 H 1.67 0.05 2
267 27 27 LYS HE2 H 3.00 0.05 2
268 27 27 LYS C C 178.87 0.50 1
269 27 27 LYS CA C 61.06 0.50 1
270 27 27 LYS CB C 28.59 0.50 1
271 27 27 LYS CG C 26.15 0.50 1
272 27 27 LYS CD C 27.21 0.50 1
273 27 27 LYS CE C 41.98 0.50 1
274 27 27 LYS N N 121.42 0.50 1
275 28 28 GLU H H 8.55 0.05 1
276 28 28 GLU HA H 3.85 0.05 1
277 28 28 GLU HB2 H 2.10 0.05 2
278 28 28 GLU HG2 H 2.15 0.05 1
279 28 28 GLU HG3 H 2.34 0.05 1
280 28 28 GLU C C 179.57 0.50 1
281 28 28 GLU CA C 59.83 0.50 1
282 28 28 GLU CB C 29.91 0.50 1
283 28 28 GLU CG C 36.26 0.50 1
284 28 28 GLU N N 121.03 0.50 1
285 29 29 LEU H H 8.74 0.05 1
286 29 29 LEU HA H 3.93 0.05 1
287 29 29 LEU HB2 H 1.89 0.05 2
288 29 29 LEU HG H 1.64 0.05 1
289 29 29 LEU HD1 H 0.93 0.05 1
290 29 29 LEU HD2 H 0.85 0.05 1
291 29 29 LEU C C 178.33 0.50 1
292 29 29 LEU CA C 58.78 0.50 1
293 29 29 LEU CB C 42.64 0.50 1
294 29 29 LEU CG C 26.12 0.50 1
295 29 29 LEU CD1 C 24.29 0.50 1
296 29 29 LEU CD2 C 25.40 0.50 1
297 29 29 LEU N N 121.29 0.50 1
298 30 30 GLN H H 7.85 0.05 1
299 30 30 GLN HA H 4.04 0.05 1
300 30 30 GLN HB2 H 2.00 0.05 1
301 30 30 GLN HB3 H 2.14 0.05 1
302 30 30 GLN HG2 H 2.35 0.05 1
303 30 30 GLN HG3 H 2.63 0.05 1
304 30 30 GLN C C 178.92 0.50 1
305 30 30 GLN CA C 58.87 0.50 1
306 30 30 GLN CB C 27.85 0.50 1
307 30 30 GLN CG C 33.94 0.50 1
308 30 30 GLN N N 117.42 0.50 1
309 31 31 ALA H H 7.73 0.05 1
310 31 31 ALA HA H 3.91 0.05 1
311 31 31 ALA HB H 1.14 0.05 1
312 31 31 ALA C C 180.87 0.50 1
313 31 31 ALA CA C 55.02 0.50 1
314 31 31 ALA CB C 17.59 0.50 1
315 31 31 ALA N N 122.43 0.50 1
316 32 32 TRP H H 8.22 0.05 1
317 32 32 TRP HA H 4.18 0.05 1
318 32 32 TRP HB2 H 3.29 0.05 2
319 32 32 TRP C C 174.26 0.50 1
320 32 32 TRP CA C 59.09 0.50 1
321 32 32 TRP CB C 28.03 0.50 1
322 32 32 TRP N N 122.00 0.50 1
323 33 33 ASN H H 8.23 0.05 1
324 33 33 ASN HA H 4.67 0.05 1
325 33 33 ASN HB2 H 2.72 0.05 1
326 33 33 ASN HB3 H 2.75 0.05 1
327 33 33 ASN C C 176.54 0.50 1
328 33 33 ASN CA C 54.61 0.50 1
329 33 33 ASN CB C 40.82 0.50 1
330 33 33 ASN N N 122.23 0.50 1
331 34 34 CYS H H 7.94 0.05 1
332 34 34 CYS HA H 4.40 0.05 1
333 34 34 CYS HB2 H 3.49 0.05 2
334 34 34 CYS C C 178.93 0.50 1
335 34 34 CYS CA C 58.05 0.50 1
336 34 34 CYS CB C 28.54 0.50 1
337 34 34 CYS N N 120.44 0.50 1
338 35 35 ILE H H 7.97 0.05 1
339 35 35 ILE HA H 4.20 0.05 1
340 35 35 ILE HB H 1.93 0.05 1
341 35 35 ILE HG12 H 1.19 0.05 1
342 35 35 ILE HG13 H 1.44 0.05 1
343 35 35 ILE HG2 H 0.93 0.05 1
344 35 35 ILE HD1 H 0.86 0.05 1
345 35 35 ILE C C 175.62 0.50 1
346 35 35 ILE CA C 58.36 0.50 1
347 35 35 ILE CB C 42.44 0.50 1
348 35 35 ILE CG1 C 26.65 0.50 1
349 35 35 ILE CG2 C 17.71 0.50 1
350 35 35 ILE CD1 C 13.53 0.50 1
351 35 35 ILE N N 118.58 0.50 1
352 36 36 CYS H H 7.85 0.05 1
353 36 36 CYS HA H 4.46 0.05 1
354 36 36 CYS HB2 H 3.42 0.05 2
355 36 36 CYS C C 174.47 0.50 1
356 36 36 CYS CA C 58.92 0.50 1
357 36 36 CYS CB C 28.21 0.50 1
358 36 36 CYS N N 117.59 0.50 1
359 37 37 ASP H H 8.19 0.05 1
360 37 37 ASP HA H 4.53 0.05 1
361 37 37 ASP HB2 H 2.68 0.05 2
362 37 37 ASP C C 176.54 0.50 1
363 37 37 ASP CA C 55.29 0.50 1
364 37 37 ASP CB C 40.44 0.50 1
365 37 37 ASP N N 122.56 0.50 1
366 38 38 ILE H H 7.93 0.05 1
367 38 38 ILE HA H 4.10 0.05 1
368 38 38 ILE HB H 1.66 0.05 1
369 38 38 ILE HG12 H 1.32 0.05 1
370 38 38 ILE HG13 H 1.37 0.05 1
371 38 38 ILE HG2 H 0.90 0.05 1
372 38 38 ILE HD1 H 0.85 0.05 1
373 38 38 ILE C C 176.76 0.50 1
374 38 38 ILE CA C 62.09 0.50 1
375 38 38 ILE CB C 38.71 0.50 1
376 38 38 ILE CG1 C 27.00 0.50 1
377 38 38 ILE CG2 C 17.47 0.50 1
378 38 38 ILE CD1 C 10.92 0.50 1
379 38 38 ILE N N 120.93 0.50 1
380 39 39 GLU H H 8.43 0.05 1
381 39 39 GLU HA H 4.38 0.05 1
382 39 39 GLU HB2 H 2.29 0.05 2
383 39 39 GLU HG2 H 2.42 0.05 2
384 39 39 GLU C C 176.66 0.50 1
385 39 39 GLU CA C 57.40 0.50 1
386 39 39 GLU CB C 29.93 0.50 1
387 39 39 GLU CG C 36.54 0.50 1
388 39 39 GLU N N 122.54 0.50 1
389 40 40 ASN H H 8.27 0.05 1
390 40 40 ASN HA H 4.67 0.05 1
391 40 40 ASN HB2 H 2.81 0.05 2
392 40 40 ASN C C 175.32 0.50 1
393 40 40 ASN CA C 53.48 0.50 1
394 40 40 ASN CB C 38.85 0.50 1
395 40 40 ASN N N 118.01 0.50 1
396 41 41 CYS H H 8.25 0.05 1
397 41 41 CYS HA H 4.42 0.05 1
398 41 41 CYS HB2 H 3.20 0.05 1
399 41 41 CYS HB3 H 3.53 0.05 1
400 41 41 CYS C C 174.94 0.50 1
401 41 41 CYS CA C 58.98 0.50 1
402 41 41 CYS CB C 27.87 0.50 1
403 41 41 CYS N N 118.91 0.50 1
404 42 42 SER H H 8.44 0.05 1
405 42 42 SER HA H 4.36 0.05 1
406 42 42 SER HB2 H 3.83 0.05 1
407 42 42 SER HB3 H 3.91 0.05 1
408 42 42 SER C C 174.45 0.50 1
409 42 42 SER CA C 59.03 0.50 1
410 42 42 SER CB C 63.62 0.50 1
411 42 42 SER N N 117.58 0.50 1
412 43 43 ASN H H 8.34 0.05 1
413 43 43 ASN HA H 4.68 0.05 1
414 43 43 ASN HB2 H 2.75 0.05 1
415 43 43 ASN HB3 H 2.84 0.05 1
416 43 43 ASN C C 174.92 0.50 1
417 43 43 ASN CA C 59.56 0.50 1
418 43 43 ASN CB C 38.78 0.50 1
419 43 43 ASN N N 119.80 0.50 1
420 44 44 MET H H 8.13 0.05 1
421 44 44 MET HA H 4.52 0.05 1
422 44 44 MET HB2 H 2.08 0.05 2
423 44 44 MET HG2 H 2.67 0.05 2
424 44 44 MET HE H 2.07 0.05 1
425 44 44 MET C C 175.50 0.50 1
426 44 44 MET CA C 55.22 0.50 1
427 44 44 MET CB C 33.21 0.50 1
428 44 44 MET CE C 16.96 0.50 1
429 44 44 MET N N 119.41 0.50 1
430 45 45 ALA H H 8.16 0.05 1
431 45 45 ALA HA H 4.49 0.05 1
432 45 45 ALA HB H 1.36 0.05 1
433 45 45 ALA C C 181.79 0.50 1
434 45 45 ALA CA C 51.24 0.50 1
435 45 45 ALA CB C 18.10 0.50 1
436 45 45 ALA N N 125.63 0.50 1
437 46 46 PRO HA H 4.33 0.05 1
438 46 46 PRO HB2 H 2.11 0.05 1
439 46 46 PRO HB3 H 2.34 0.05 1
440 46 46 PRO HG2 H 2.18 0.05 2
441 46 46 PRO HD2 H 3.55 0.05 2
442 46 46 PRO C C 177.05 0.50 1
443 46 46 PRO CA C 63.36 0.50 1
444 46 46 PRO CB C 31.92 0.50 1
445 46 46 PRO CG C 27.72 0.50 1
446 46 46 PRO CD C 50.53 0.50 1
447 47 47 LEU H H 8.22 0.05 1
448 47 47 LEU HA H 4.27 0.05 1
449 47 47 LEU HB2 H 1.70 0.05 1
450 47 47 LEU HB3 H 1.83 0.05 1
451 47 47 LEU HG H 1.67 0.05 1
452 47 47 LEU HD1 H 1.14 0.05 2
453 47 47 LEU C C 177.20 0.50 1
454 47 47 LEU CA C 55.86 0.50 1
455 47 47 LEU CB C 42.17 0.50 1
456 47 47 LEU CG C 25.89 0.50 1
457 47 47 LEU CD1 C 23.90 0.50 2
458 47 47 LEU N N 121.16 0.50 1
459 48 48 TYR H H 7.95 0.05 1
460 48 48 TYR HA H 4.16 0.05 1
461 48 48 TYR HB2 H 3.08 0.05 1
462 48 48 TYR HB3 H 3.30 0.05 1
463 48 48 TYR C C 175.71 0.50 1
464 48 48 TYR CA C 57.46 0.50 1
465 48 48 TYR CB C 38.96 0.50 1
466 48 48 TYR N N 118.37 0.50 1
467 49 49 SER H H 8.12 0.05 1
468 49 49 SER HA H 4.37 0.05 1
469 49 49 SER HB2 H 3.76 0.05 1
470 49 49 SER HB3 H 3.83 0.05 1
471 49 49 SER C C 174.45 0.50 1
472 49 49 SER CA C 58.37 0.50 1
473 49 49 SER CB C 63.98 0.50 1
474 49 49 SER N N 116.13 0.50 1
475 50 50 ASP H H 8.21 0.05 1
476 50 50 ASP HA H 4.49 0.05 1
477 50 50 ASP HB2 H 2.75 0.05 1
478 50 50 ASP HB3 H 2.81 0.05 1
479 50 50 ASP C C 177.39 0.50 1
480 50 50 ASP CA C 55.13 0.50 1
481 50 50 ASP CB C 40.12 0.50 1
482 50 50 ASP N N 122.73 0.50 1
483 51 51 GLN H H 8.08 0.05 1
484 51 51 GLN HA H 4.38 0.05 1
485 51 51 GLN HB2 H 1.98 0.05 2
486 51 51 GLN HG2 H 2.40 0.05 2
487 51 51 GLN C C 176.34 0.50 1
488 51 51 GLN CA C 58.99 0.50 1
489 51 51 GLN CB C 27.26 0.50 1
490 51 51 GLN CG C 34.20 0.50 1
491 51 51 GLN N N 119.54 0.50 1
492 52 52 ALA H H 8.79 0.05 1
493 52 52 ALA HA H 4.20 0.05 1
494 52 52 ALA HB H 1.48 0.05 1
495 52 52 ALA C C 179.83 0.50 1
496 52 52 ALA CA C 54.58 0.50 1
497 52 52 ALA CB C 18.58 0.50 1
498 52 52 ALA N N 125.21 0.50 1
499 53 53 LEU H H 8.48 0.05 1
500 53 53 LEU HA H 3.87 0.05 1
501 53 53 LEU HB2 H 1.79 0.05 1
502 53 53 LEU HB3 H 1.95 0.05 1
503 53 53 LEU HG H 1.66 0.05 1
504 53 53 LEU HD1 H 0.87 0.05 1
505 53 53 LEU HD2 H 0.91 0.05 1
506 53 53 LEU C C 178.73 0.50 1
507 53 53 LEU CA C 57.82 0.50 1
508 53 53 LEU CB C 42.33 0.50 1
509 53 53 LEU CG C 26.00 0.50 1
510 53 53 LEU CD1 C 25.54 0.50 1
511 53 53 LEU CD2 C 24.78 0.50 1
512 53 53 LEU N N 120.31 0.50 1
513 54 54 LYS H H 8.12 0.05 1
514 54 54 LYS HA H 4.12 0.05 1
515 54 54 LYS HB2 H 1.84 0.05 2
516 54 54 LYS HG2 H 1.57 0.05 1
517 54 54 LYS HG3 H 1.68 0.05 1
518 54 54 LYS HD2 H 1.64 0.05 2
519 54 54 LYS HE2 H 2.94 0.05 2
520 54 54 LYS C C 179.24 0.50 1
521 54 54 LYS CA C 60.36 0.50 1
522 54 54 LYS CB C 32.09 0.50 1
523 54 54 LYS CG C 27.01 0.50 1
524 54 54 LYS CD C 29.18 0.50 1
525 54 54 LYS CE C 40.26 0.50 1
526 54 54 LYS N N 118.32 0.50 1
527 55 55 LYS H H 7.95 0.05 1
528 55 55 LYS HA H 4.11 0.05 1
529 55 55 LYS HB2 H 1.89 0.05 2
530 55 55 LYS HG2 H 1.46 0.05 2
531 55 55 LYS HD2 H 1.52 0.05 2
532 55 55 LYS HE2 H 2.95 0.05 2
533 55 55 LYS C C 179.64 0.50 1
534 55 55 LYS CA C 59.45 0.50 1
535 55 55 LYS CB C 32.31 0.50 1
536 55 55 LYS CG C 28.24 0.50 1
537 55 55 LYS CD C 25.52 0.50 1
538 55 55 LYS CE C 41.51 0.50 1
539 55 55 LYS N N 120.84 0.50 1
540 56 56 LYS H H 7.80 0.05 1
541 56 56 LYS HA H 4.08 0.05 1
542 56 56 LYS HB2 H 1.93 0.05 2
543 56 56 LYS HG2 H 1.66 0.05 2
544 56 56 LYS HD2 H 1.47 0.05 1
545 56 56 LYS HD3 H 1.60 0.05 1
546 56 56 LYS HE2 H 2.96 0.05 2
547 56 56 LYS C C 178.73 0.50 1
548 56 56 LYS CA C 59.41 0.50 1
549 56 56 LYS CB C 32.36 0.50 1
550 56 56 LYS CG C 25.51 0.50 1
551 56 56 LYS CD C 25.71 0.50 1
552 56 56 LYS CE C 42.59 0.50 1
553 56 56 LYS N N 121.24 0.50 1
554 57 57 LEU H H 8.47 0.05 1
555 57 57 LEU HA H 3.91 0.05 1
556 57 57 LEU HB2 H 1.60 0.05 1
557 57 57 LEU HB3 H 1.77 0.05 1
558 57 57 LEU HG H 1.55 0.05 1
559 57 57 LEU HD1 H 0.90 0.05 2
560 57 57 LEU C C 178.07 0.50 1
561 57 57 LEU CA C 58.63 0.50 1
562 57 57 LEU CB C 42.28 0.50 1
563 57 57 LEU CG C 27.19 0.50 1
564 57 57 LEU CD1 C 25.40 0.50 2
565 57 57 LEU N N 120.22 0.50 1
566 58 58 ALA H H 7.71 0.05 1
567 58 58 ALA HA H 4.13 0.05 1
568 58 58 ALA HB H 1.47 0.05 1
569 58 58 ALA C C 180.93 0.50 1
570 58 58 ALA CA C 55.36 0.50 1
571 58 58 ALA CB C 18.02 0.50 1
572 58 58 ALA N N 119.64 0.50 1
573 59 59 GLN H H 7.95 0.05 1
574 59 59 GLN HA H 4.08 0.05 1
575 59 59 GLN HB2 H 2.02 0.05 1
576 59 59 GLN HB3 H 2.21 0.05 1
577 59 59 GLN HG2 H 2.33 0.05 2
578 59 59 GLN C C 179.24 0.50 1
579 59 59 GLN CA C 59.00 0.50 1
580 59 59 GLN CB C 28.50 0.50 1
581 59 59 GLN CG C 34.07 0.50 1
582 59 59 GLN N N 118.19 0.05 1
583 60 60 LEU H H 8.50 0.05 1
584 60 60 LEU HA H 4.20 0.05 1
585 60 60 LEU HB2 H 1.49 0.05 2
586 60 60 LEU HG H 1.41 0.05 1
587 60 60 LEU HD1 H 0.86 0.05 1
588 60 60 LEU HD2 H 0.83 0.05 1
589 60 60 LEU C C 179.24 0.50 1
590 60 60 LEU CA C 58.13 0.50 1
591 60 60 LEU CB C 42.58 0.50 1
592 60 60 LEU CG C 29.15 0.50 1
593 60 60 LEU CD1 C 26.37 0.50 1
594 60 60 LEU CD2 C 24.46 0.50 1
595 60 60 LEU N N 121.24 0.50 1
596 61 61 LYS H H 8.51 0.05 1
597 61 61 LYS HA H 4.17 0.05 1
598 61 61 LYS HB2 H 1.90 0.05 2
599 61 61 LYS HG2 H 1.48 0.05 1
600 61 61 LYS HG3 H 1.59 0.05 1
601 61 61 LYS HD2 H 1.66 0.05 2
602 61 61 LYS HE2 H 2.97 0.05 2
603 61 61 LYS C C 179.64 0.50 1
604 61 61 LYS CA C 60.72 0.50 1
605 61 61 LYS CB C 32.32 0.50 1
606 61 61 LYS CG C 25.40 0.50 1
607 61 61 LYS CD C 29.26 0.50 1
608 61 61 LYS CE C 42.02 0.50 1
609 61 61 LYS N N 118.79 0.50 1
610 62 62 TRP H H 8.03 0.05 1
611 62 62 TRP HA H 4.17 0.05 1
612 62 62 TRP HB2 H 3.44 0.05 1
613 62 62 TRP HB3 H 3.55 0.05 1
614 62 62 TRP C C 178.94 0.50 1
615 62 62 TRP CA C 60.78 0.50 1
616 62 62 TRP CB C 29.02 0.50 1
617 62 62 TRP N N 121.18 0.50 1
618 63 63 LYS H H 8.23 0.05 1
619 63 63 LYS HA H 3.91 0.05 1
620 63 63 LYS HB2 H 2.02 0.05 1
621 63 63 LYS HB3 H 2.12 0.05 1
622 63 63 LYS HG2 H 1.68 0.05 2
623 63 63 LYS HD2 H 1.83 0.05 2
624 63 63 LYS HE2 H 2.95 0.05 2
625 63 63 LYS C C 178.80 0.50 1
626 63 63 LYS CA C 59.51 0.50 1
627 63 63 LYS CB C 32.65 0.50 1
628 63 63 LYS CG C 25.54 0.50 1
629 63 63 LYS CD C 29.92 0.50 1
630 63 63 LYS CE C 42.05 0.50 1
631 63 63 LYS N N 121.63 0.50 1
632 64 64 LEU H H 8.68 0.05 1
633 64 64 LEU HA H 3.91 0.05 1
634 64 64 LEU HB2 H 1.83 0.05 1
635 64 64 LEU HB3 H 1.67 0.05 1
636 64 64 LEU HG H 1.58 0.05 1
637 64 64 LEU HD1 H 0.94 0.05 1
638 64 64 LEU HD2 H 0.91 0.05 1
639 64 64 LEU C C 178.36 0.50 1
640 64 64 LEU CA C 58.56 0.50 1
641 64 64 LEU CB C 42.02 0.50 1
642 64 64 LEU CG C 27.52 0.50 1
643 64 64 LEU CD1 C 24.22 0.50 1
644 64 64 LEU CD2 C 25.19 0.50 1
645 64 64 LEU N N 120.82 0.50 1
646 65 65 GLN H H 7.81 0.05 1
647 65 65 GLN HA H 4.09 0.05 1
648 65 65 GLN HB2 H 1.90 0.05 1
649 65 65 GLN HB3 H 2.06 0.05 1
650 65 65 GLN HG2 H 2.16 0.05 2
651 65 65 GLN C C 178.79 0.50 1
652 65 65 GLN CA C 58.97 0.50 1
653 65 65 GLN CB C 27.89 0.50 1
654 65 65 GLN CG C 33.76 0.50 1
655 65 65 GLN N N 117.24 0.50 1
656 66 66 ALA H H 7.61 0.05 1
657 66 66 ALA HA H 3.96 0.05 1
658 66 66 ALA HB H 1.26 0.05 1
659 66 66 ALA C C 181.33 0.50 1
660 66 66 ALA CA C 55.22 0.50 1
661 66 66 ALA CB C 17.65 0.50 1
662 66 66 ALA N N 122.68 0.50 1
663 67 67 LEU H H 8.45 0.05 1
664 67 67 LEU HA H 4.09 0.05 1
665 67 67 LEU HB2 H 1.80 0.05 1
666 67 67 LEU HB3 H 2.03 0.05 1
667 67 67 LEU HG H 1.33 0.05 1
668 67 67 LEU HD1 H 0.85 0.05 1
669 67 67 LEU HD2 H 0.91 0.05 1
670 67 67 LEU C C 180.39 0.05 1
671 67 67 LEU CA C 57.98 0.50 1
672 67 67 LEU CB C 42.67 0.50 1
673 67 67 LEU CG C 25.90 0.50 1
674 67 67 LEU CD1 C 23.33 0.50 1
675 67 67 LEU CD2 C 23.77 0.50 1
676 67 67 LEU N N 120.99 0.50 1
677 68 68 LYS H H 8.66 0.05 1
678 68 68 LYS HA H 3.92 0.05 1
679 68 68 LYS HB2 H 2.05 0.05 2
680 68 68 LYS HG2 H 1.39 0.05 2
681 68 68 LYS HD2 H 1.67 0.05 2
682 68 68 LYS HE2 H 2.96 0.05 2
683 68 68 LYS C C 179.64 0.50 1
684 68 68 LYS CA C 60.17 0.50 1
685 68 68 LYS CB C 32.29 0.50 1
686 68 68 LYS CG C 23.92 0.50 1
687 68 68 LYS CD C 29.14 0.50 1
688 68 68 LYS CE C 42.01 0.50 1
689 68 68 LYS N N 121.23 0.50 1
690 69 69 LYS H H 7.87 0.05 1
691 69 69 LYS HA H 4.12 0.05 1
692 69 69 LYS HB2 H 1.91 0.05 2
693 69 69 LYS HG2 H 1.57 0.05 2
694 69 69 LYS HD2 H 1.40 0.05 2
695 69 69 LYS HE2 H 2.95 0.05 2
696 69 69 LYS C C 179.24 0.50 1
697 69 69 LYS CA C 59.62 0.50 1
698 69 69 LYS CB C 32.15 0.50 1
699 69 69 LYS CG C 29.17 0.50 1
700 69 69 LYS CD C 27.73 0.50 1
701 69 69 LYS CE C 42.28 0.50 1
702 69 69 LYS N N 121.91 0.50 1
703 70 70 LYS H H 7.73 0.05 1
704 70 70 LYS HA H 4.13 0.05 1
705 70 70 LYS HB2 H 1.91 0.05 2
706 70 70 LYS HG2 H 1.40 0.05 1
707 70 70 LYS HG3 H 1.52 0.05 1
708 70 70 LYS HD2 H 1.67 0.05 2
709 70 70 LYS HE2 H 2.96 0.05 2
710 70 70 LYS C C 177.87 0.50 1
711 70 70 LYS CA C 58.72 0.50 1
712 70 70 LYS CB C 31.95 0.50 1
713 70 70 LYS CG C 24.99 0.50 1
714 70 70 LYS CD C 28.98 0.50 1
715 70 70 LYS CE C 42.02 0.50 1
716 70 70 LYS N N 120.44 0.50 1
717 71 71 ASN H H 8.40 0.05 1
718 71 71 ASN HA H 4.00 0.05 1
719 71 71 ASN HB2 H 2.75 0.05 1
720 71 71 ASN HB3 H 3.45 0.05 1
721 71 71 ASN HD21 H 7.36 0.05 1
722 71 71 ASN HD22 H 8.06 0.05 1
723 71 71 ASN C C 178.93 0.50 1
724 71 71 ASN CA C 58.57 0.50 1
725 71 71 ASN CB C 40.28 0.50 1
726 71 71 ASN N N 119.55 0.50 1
727 71 71 ASN ND2 N 111.92 0.50 1
728 72 72 ALA H H 7.72 0.05 1
729 72 72 ALA HA H 4.13 0.05 1
730 72 72 ALA HB H 1.46 0.05 1
731 72 72 ALA C C 180.83 0.50 1
732 72 72 ALA CA C 55.14 0.50 1
733 72 72 ALA CB C 18.25 0.50 1
734 72 72 ALA N N 118.68 0.50 1
735 73 73 GLN H H 7.84 0.05 1
736 73 73 GLN HA H 4.04 0.05 1
737 73 73 GLN HB2 H 1.92 0.05 1
738 73 73 GLN HB3 H 2.16 0.05 1
739 73 73 GLN HG2 H 2.34 0.05 1
740 73 73 GLN HG3 H 2.60 0.05 1
741 73 73 GLN C C 179.25 0.50 1
742 73 73 GLN CA C 58.89 0.50 1
743 73 73 GLN CB C 28.63 0.50 1
744 73 73 GLN CG C 36.81 0.50 1
745 73 73 GLN N N 118.50 0.50 1
746 74 74 LEU H H 8.52 0.05 1
747 74 74 LEU HA H 4.11 0.05 1
748 74 74 LEU HB2 H 1.60 0.05 1
749 74 74 LEU HB3 H 1.77 0.05 1
750 74 74 LEU HG H 1.44 0.05 1
751 74 74 LEU HD1 H 0.83 0.05 1
752 74 74 LEU HD2 H 0.89 0.05 1
753 74 74 LEU C C 178.87 0.50 1
754 74 74 LEU CA C 57.96 0.50 1
755 74 74 LEU CB C 43.16 0.50 1
756 74 74 LEU CG C 26.17 0.50 1
757 74 74 LEU CD1 C 23.22 0.50 1
758 74 74 LEU CD2 C 19.98 0.50 1
759 74 74 LEU N N 121.19 0.50 1
760 75 75 LYS H H 8.16 0.05 1
761 75 75 LYS HA H 3.90 0.05 1
762 75 75 LYS HB2 H 1.82 0.05 2
763 75 75 LYS HG2 H 1.55 0.05 2
764 75 75 LYS HD2 H 1.66 0.05 2
765 75 75 LYS HE2 H 2.97 0.05 2
766 75 75 LYS C C 179.12 0.50 1
767 75 75 LYS CA C 60.24 0.50 1
768 75 75 LYS CB C 32.63 0.50 1
769 75 75 LYS CG C 27.33 0.50 1
770 75 75 LYS CD C 29.65 0.50 1
771 75 75 LYS CE C 41.93 0.50 1
772 75 75 LYS N N 117.03 0.50 1
773 76 76 LYS H H 7.62 0.05 1
774 76 76 LYS HA H 4.02 0.05 1
775 76 76 LYS HB2 H 1.91 0.05 2
776 76 76 LYS HG2 H 1.54 0.05 2
777 76 76 LYS HD2 H 1.69 0.05 2
778 76 76 LYS HE2 H 2.91 0.05 2
779 76 76 LYS C C 178.12 0.50 1
780 76 76 LYS CA C 58.68 0.50 1
781 76 76 LYS CB C 32.42 0.50 1
782 76 76 LYS CG C 25.09 0.50 1
783 76 76 LYS CD C 29.29 0.50 1
784 76 76 LYS CE C 41.65 0.50 1
785 76 76 LYS N N 118.42 0.50 1
786 77 77 LYS H H 7.73 0.05 1
787 77 77 LYS HA H 4.11 0.05 1
788 77 77 LYS HB2 H 1.68 0.05 1
789 77 77 LYS HB3 H 1.95 0.05 1
790 77 77 LYS HG2 H 1.37 0.05 1
791 77 77 LYS HG3 H 1.55 0.05 1
792 77 77 LYS HD2 H 1.63 0.05 2
793 77 77 LYS HE2 H 2.96 0.05 2
794 77 77 LYS C C 178.13 0.50 1
795 77 77 LYS CA C 58.63 0.50 1
796 77 77 LYS CB C 33.08 0.50 1
797 77 77 LYS CG C 25.48 0.50 1
798 77 77 LYS CD C 29.48 0.50 1
799 77 77 LYS CE C 42.30 0.50 1
800 77 77 LYS N N 118.92 0.50 1
801 78 78 LEU H H 7.75 0.05 1
802 78 78 LEU HA H 4.13 0.05 1
803 78 78 LEU HB2 H 1.55 0.05 2
804 78 78 LEU HG H 1.65 0.05 1
805 78 78 LEU HD1 H 0.88 0.05 1
806 78 78 LEU HD2 H 0.82 0.05 1
807 78 78 LEU C C 177.19 0.50 1
808 78 78 LEU CA C 56.07 0.50 1
809 78 78 LEU CB C 43.07 0.50 1
810 78 78 LEU CG C 27.52 0.50 1
811 78 78 LEU CD1 C 26.00 0.50 1
812 78 78 LEU CD2 C 25.70 0.50 1
813 78 78 LEU N N 119.25 0.50 1
814 79 79 GLN H H 7.68 0.05 1
815 79 79 GLN HA H 4.27 0.05 1
816 79 79 GLN HB2 H 1.67 0.05 1
817 79 79 GLN HB3 H 1.97 0.05 1
818 79 79 GLN HG2 H 2.18 0.05 1
819 79 79 GLN HG3 H 2.43 0.05 1
820 79 79 GLN C C 174.65 0.50 1
821 79 79 GLN CA C 56.01 0.50 1
822 79 79 GLN CB C 29.13 0.50 1
823 79 79 GLN CG C 33.73 0.50 1
824 79 79 GLN N N 118.94 0.50 1
825 80 80 ALA H H 7.76 0.05 1
826 80 80 ALA HA H 4.12 0.05 1
827 80 80 ALA HB H 1.37 0.05 1
828 80 80 ALA C C 182.60 0.50 1
829 80 80 ALA CA C 54.10 0.50 1
830 80 80 ALA CB C 20.09 0.50 1
831 80 80 ALA N N 130.26 0.50 1
stop_
save_