data_11103
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the second fibronectin type III domain of human Netrin
receptor DCC
;
_BMRB_accession_number 11103
_BMRB_flat_file_name bmr11103.str
_Entry_type original
_Submission_date 2010-02-18
_Accession_date 2010-02-22
_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 Tochio N. . .
2 Koshiba S. . .
3 Tomizawa T. . .
4 Kigawa T. . .
5 Yokoyama S. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 563
"13C chemical shifts" 434
"15N chemical shifts" 98
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-02-17 original author .
stop_
_Original_release_date 2011-02-17
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution structure of the second fibronectin type III domain of human Netrin
receptor DCC
;
_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 Tochio N. . .
2 Koshiba S. . .
3 Tomizawa T. . .
4 Kigawa T. . .
5 Yokoyama S. . .
stop_
_Journal_abbreviation .
_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 'Netrin receptor DCC'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'second fn3 domain, Fibronectin type-III 2' $entity_1
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_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'second fn3 domain, Fibronectin type-III 2'
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 106
_Mol_residue_sequence
;
GSSGSSGPGPVENLQAVSTS
PTSILITWEPPAYANGPVQG
YRLFCTEVSTGKEQNIEVDG
LSYKLEGLKKFTEYSLRFLA
YNRYGPGVSTDDITVVTLSD
SGPSSG
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 SER 4 GLY 5 SER
6 SER 7 GLY 8 PRO 9 GLY 10 PRO
11 VAL 12 GLU 13 ASN 14 LEU 15 GLN
16 ALA 17 VAL 18 SER 19 THR 20 SER
21 PRO 22 THR 23 SER 24 ILE 25 LEU
26 ILE 27 THR 28 TRP 29 GLU 30 PRO
31 PRO 32 ALA 33 TYR 34 ALA 35 ASN
36 GLY 37 PRO 38 VAL 39 GLN 40 GLY
41 TYR 42 ARG 43 LEU 44 PHE 45 CYS
46 THR 47 GLU 48 VAL 49 SER 50 THR
51 GLY 52 LYS 53 GLU 54 GLN 55 ASN
56 ILE 57 GLU 58 VAL 59 ASP 60 GLY
61 LEU 62 SER 63 TYR 64 LYS 65 LEU
66 GLU 67 GLY 68 LEU 69 LYS 70 LYS
71 PHE 72 THR 73 GLU 74 TYR 75 SER
76 LEU 77 ARG 78 PHE 79 LEU 80 ALA
81 TYR 82 ASN 83 ARG 84 TYR 85 GLY
86 PRO 87 GLY 88 VAL 89 SER 90 THR
91 ASP 92 ASP 93 ILE 94 THR 95 VAL
96 VAL 97 THR 98 LEU 99 SER 100 ASP
101 SER 102 GLY 103 PRO 104 SER 105 SER
106 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-07-08
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 2ED8 "Solution Structure Of The Second Fibronectin Type Iii Domain Of Human Netrin Receptor Dcc" 100.00 106 100.00 100.00 2.34e-68
REF XP_003914439 "PREDICTED: netrin receptor DCC-like [Papio anubis]" 87.74 199 100.00 100.00 3.06e-59
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity_1 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
$entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P050905-21
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details
;
1.2mM sample [U-15N,13C], 20mM d-Tris-HCl, 100mM NaCl, 1mM d-DTT, 0.02% NaN3,
10% D2O, 90% H2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1.2 mM '[U-13C; U-15N]'
d-Tris-HCl 20 mM 'natural abundance'
NaCl 100 mM 'natural abundance'
d-DTT 1 mM 'natural abundance'
NaN3 0.02 % 'natural abundance'
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name xwinnmr
_Version 3.5
loop_
_Vendor
_Address
_Electronic_address
Bruker . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version 20031121
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, F.' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_NMNMRView
_Saveframe_category software
_Name NMNMRView
_Version 5.0.4
loop_
_Vendor
_Address
_Electronic_address
'Johnson, B.A.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_Kujira
_Saveframe_category software
_Name Kujira
_Version 0.955
loop_
_Vendor
_Address
_Electronic_address
'Kobayashi, N.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 2.0.17
loop_
_Vendor
_Address
_Electronic_address
'Guntert, P.' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AVANCE
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_1H-15N_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_condition_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 120 0.1 mM
pH 7.0 0.05 pH
pressure 1 0.001 atm
temperature 296 0.1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_reference_1
_Saveframe_category chemical_shift_reference
_Details
;
Chemical shift reference of 1H was based on the proton of water (4.784ppm at
298K) and then those of 15N and 13C were calculated based on their gyromagnetic
ratios.
;
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 0.0 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$XWINNMR
$NMRPipe
$NMNMRView
$Kujira
$CYANA
stop_
loop_
_Experiment_label
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $condition_1
_Chem_shift_reference_set_label $reference_1
_Mol_system_component_name 'second fn3 domain, Fibronectin type-III 2'
_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 5 5 SER H H 8.070 0.030 1
2 5 5 SER HA H 4.151 0.030 1
3 5 5 SER HB2 H 3.622 0.030 2
4 5 5 SER HB3 H 3.496 0.030 2
5 5 5 SER C C 174.030 0.300 1
6 5 5 SER CA C 57.579 0.300 1
7 5 5 SER CB C 63.586 0.300 1
8 5 5 SER N N 115.524 0.300 1
9 6 6 SER HA H 4.475 0.030 1
10 6 6 SER HB2 H 3.760 0.030 1
11 6 6 SER HB3 H 3.760 0.030 1
12 6 6 SER CA C 58.114 0.300 1
13 6 6 SER CB C 64.481 0.300 1
14 7 7 GLY H H 8.192 0.030 1
15 7 7 GLY HA2 H 3.507 0.030 2
16 7 7 GLY HA3 H 4.362 0.030 2
17 7 7 GLY CA C 44.428 0.300 1
18 7 7 GLY N N 108.695 0.300 1
19 8 8 PRO HA H 4.468 0.030 1
20 8 8 PRO HB2 H 2.279 0.030 2
21 8 8 PRO HB3 H 2.076 0.030 2
22 8 8 PRO HD2 H 3.545 0.030 2
23 8 8 PRO HD3 H 3.284 0.030 2
24 8 8 PRO HG2 H 1.688 0.030 2
25 8 8 PRO HG3 H 1.568 0.030 2
26 8 8 PRO C C 175.520 0.300 1
27 8 8 PRO CA C 62.850 0.300 1
28 8 8 PRO CB C 33.295 0.300 1
29 8 8 PRO CD C 49.247 0.300 1
30 8 8 PRO CG C 27.531 0.300 1
31 9 9 GLY H H 8.002 0.030 1
32 9 9 GLY HA2 H 4.212 0.030 2
33 9 9 GLY HA3 H 3.856 0.030 2
34 9 9 GLY C C 170.023 0.300 1
35 9 9 GLY CA C 44.662 0.300 1
36 9 9 GLY N N 104.485 0.300 1
37 10 10 PRO HA H 4.681 0.030 1
38 10 10 PRO HB2 H 2.046 0.030 1
39 10 10 PRO HB3 H 2.046 0.030 1
40 10 10 PRO HD2 H 3.741 0.030 2
41 10 10 PRO HD3 H 3.452 0.030 2
42 10 10 PRO HG2 H 2.076 0.030 1
43 10 10 PRO HG3 H 2.076 0.030 1
44 10 10 PRO C C 177.623 0.300 1
45 10 10 PRO CA C 62.344 0.300 1
46 10 10 PRO CB C 31.655 0.300 1
47 10 10 PRO CD C 49.184 0.300 1
48 10 10 PRO CG C 26.922 0.300 1
49 11 11 VAL H H 8.558 0.030 1
50 11 11 VAL HA H 3.887 0.030 1
51 11 11 VAL HB H 2.584 0.030 1
52 11 11 VAL HG1 H 1.220 0.030 1
53 11 11 VAL HG2 H 0.949 0.030 1
54 11 11 VAL C C 175.057 0.300 1
55 11 11 VAL CA C 63.389 0.300 1
56 11 11 VAL CB C 31.443 0.300 1
57 11 11 VAL CG1 C 22.961 0.300 2
58 11 11 VAL CG2 C 20.026 0.300 2
59 11 11 VAL N N 115.279 0.300 1
60 12 12 GLU H H 7.570 0.030 1
61 12 12 GLU HA H 4.492 0.030 1
62 12 12 GLU HB2 H 1.945 0.030 2
63 12 12 GLU HB3 H 1.682 0.030 2
64 12 12 GLU HG2 H 2.390 0.030 2
65 12 12 GLU HG3 H 2.239 0.030 2
66 12 12 GLU C C 175.136 0.300 1
67 12 12 GLU CA C 55.012 0.300 1
68 12 12 GLU CB C 32.208 0.300 1
69 12 12 GLU CG C 36.165 0.300 1
70 12 12 GLU N N 121.724 0.300 1
71 13 13 ASN H H 8.784 0.030 1
72 13 13 ASN HA H 4.267 0.030 1
73 13 13 ASN HB2 H 2.911 0.030 2
74 13 13 ASN HB3 H 2.375 0.030 2
75 13 13 ASN HD21 H 7.615 0.030 2
76 13 13 ASN HD22 H 6.601 0.030 2
77 13 13 ASN C C 173.362 0.300 1
78 13 13 ASN CA C 53.175 0.300 1
79 13 13 ASN CB C 37.467 0.300 1
80 13 13 ASN N N 116.921 0.300 1
81 13 13 ASN ND2 N 111.714 0.300 1
82 14 14 LEU H H 8.068 0.030 1
83 14 14 LEU HA H 4.834 0.030 1
84 14 14 LEU HB2 H 1.701 0.030 2
85 14 14 LEU HB3 H 1.182 0.030 2
86 14 14 LEU HD1 H 0.362 0.030 1
87 14 14 LEU HD2 H 0.669 0.030 1
88 14 14 LEU HG H 1.333 0.030 1
89 14 14 LEU C C 177.365 0.300 1
90 14 14 LEU CA C 55.869 0.300 1
91 14 14 LEU CB C 42.173 0.300 1
92 14 14 LEU CD1 C 25.037 0.300 2
93 14 14 LEU CD2 C 26.699 0.300 2
94 14 14 LEU CG C 27.364 0.300 1
95 14 14 LEU N N 119.612 0.300 1
96 15 15 GLN H H 9.286 0.030 1
97 15 15 GLN HA H 4.602 0.030 1
98 15 15 GLN HB2 H 1.820 0.030 2
99 15 15 GLN HB3 H 1.946 0.030 2
100 15 15 GLN HE21 H 6.678 0.030 2
101 15 15 GLN HE22 H 7.419 0.030 2
102 15 15 GLN HG2 H 2.197 0.030 2
103 15 15 GLN HG3 H 2.135 0.030 2
104 15 15 GLN C C 173.362 0.300 1
105 15 15 GLN CA C 54.787 0.300 1
106 15 15 GLN CB C 32.761 0.300 1
107 15 15 GLN CG C 34.004 0.300 1
108 15 15 GLN N N 127.252 0.300 1
109 15 15 GLN NE2 N 111.893 0.300 1
110 16 16 ALA H H 8.561 0.030 1
111 16 16 ALA HA H 5.452 0.030 1
112 16 16 ALA HB H 1.050 0.030 1
113 16 16 ALA C C 175.009 0.300 1
114 16 16 ALA CA C 50.619 0.300 1
115 16 16 ALA CB C 22.502 0.300 1
116 16 16 ALA N N 124.498 0.300 1
117 17 17 VAL H H 8.624 0.030 1
118 17 17 VAL HA H 4.466 0.030 1
119 17 17 VAL HB H 2.017 0.030 1
120 17 17 VAL HG1 H 0.902 0.030 1
121 17 17 VAL C C 174.167 0.300 1
122 17 17 VAL CA C 59.677 0.300 1
123 17 17 VAL CB C 36.107 0.300 1
124 17 17 VAL CG1 C 20.340 0.300 2
125 17 17 VAL N N 119.168 0.300 1
126 18 18 SER H H 9.198 0.030 1
127 18 18 SER HA H 5.233 0.030 1
128 18 18 SER HB2 H 3.877 0.030 2
129 18 18 SER HB3 H 3.683 0.030 2
130 18 18 SER C C 174.770 0.300 1
131 18 18 SER CA C 57.618 0.300 1
132 18 18 SER CB C 63.521 0.300 1
133 18 18 SER N N 120.072 0.300 1
134 19 19 THR H H 8.180 0.030 1
135 19 19 THR HA H 4.467 0.030 1
136 19 19 THR HB H 4.439 0.030 1
137 19 19 THR HG2 H 1.156 0.030 1
138 19 19 THR C C 174.540 0.300 1
139 19 19 THR CA C 61.177 0.300 1
140 19 19 THR CB C 69.192 0.300 1
141 19 19 THR CG2 C 22.928 0.300 1
142 19 19 THR N N 117.031 0.300 1
143 20 20 SER H H 8.402 0.030 1
144 20 20 SER HA H 4.855 0.030 1
145 20 20 SER HB2 H 4.310 0.030 2
146 20 20 SER HB3 H 3.942 0.030 2
147 20 20 SER C C 170.837 0.300 1
148 20 20 SER CA C 57.144 0.300 1
149 20 20 SER CB C 63.835 0.300 1
150 20 20 SER N N 119.199 0.300 1
151 21 21 PRO HA H 4.896 0.030 1
152 21 21 PRO HB2 H 2.360 0.030 2
153 21 21 PRO HB3 H 1.840 0.030 2
154 21 21 PRO HD2 H 3.922 0.030 2
155 21 21 PRO HD3 H 3.766 0.030 2
156 21 21 PRO HG2 H 2.093 0.030 2
157 21 21 PRO HG3 H 1.600 0.030 2
158 21 21 PRO C C 173.582 0.300 1
159 21 21 PRO CA C 65.046 0.300 1
160 21 21 PRO CB C 33.088 0.300 1
161 21 21 PRO CD C 50.784 0.300 1
162 21 21 PRO CG C 27.910 0.300 1
163 22 22 THR H H 7.203 0.030 1
164 22 22 THR HA H 4.430 0.030 1
165 22 22 THR HB H 4.603 0.030 1
166 22 22 THR HG2 H 1.051 0.030 1
167 22 22 THR C C 174.584 0.300 1
168 22 22 THR CA C 58.820 0.300 1
169 22 22 THR CB C 70.247 0.300 1
170 22 22 THR CG2 C 20.859 0.300 1
171 22 22 THR N N 96.999 0.300 1
172 23 23 SER H H 7.585 0.030 1
173 23 23 SER HA H 5.735 0.030 1
174 23 23 SER HB2 H 3.669 0.030 2
175 23 23 SER HB3 H 3.534 0.030 2
176 23 23 SER C C 173.373 0.300 1
177 23 23 SER CA C 57.047 0.300 1
178 23 23 SER CB C 68.584 0.300 1
179 23 23 SER N N 113.660 0.300 1
180 24 24 ILE H H 8.512 0.030 1
181 24 24 ILE HA H 4.491 0.030 1
182 24 24 ILE HB H 1.381 0.030 1
183 24 24 ILE HD1 H 0.538 0.030 1
184 24 24 ILE HG12 H 1.447 0.030 2
185 24 24 ILE HG13 H 0.654 0.030 2
186 24 24 ILE HG2 H 0.696 0.030 1
187 24 24 ILE C C 172.725 0.300 1
188 24 24 ILE CA C 61.016 0.300 1
189 24 24 ILE CB C 43.887 0.300 1
190 24 24 ILE CD1 C 14.350 0.300 1
191 24 24 ILE CG1 C 28.588 0.300 1
192 24 24 ILE CG2 C 17.930 0.300 1
193 24 24 ILE N N 120.448 0.300 1
194 25 25 LEU H H 9.273 0.030 1
195 25 25 LEU HA H 4.939 0.030 1
196 25 25 LEU HB2 H 1.915 0.030 2
197 25 25 LEU HB3 H 1.285 0.030 2
198 25 25 LEU HD1 H 0.749 0.030 1
199 25 25 LEU HD2 H 0.778 0.030 1
200 25 25 LEU HG H 1.370 0.030 1
201 25 25 LEU C C 175.311 0.300 1
202 25 25 LEU CA C 54.298 0.300 1
203 25 25 LEU CB C 44.507 0.300 1
204 25 25 LEU CD1 C 22.787 0.300 2
205 25 25 LEU CD2 C 25.776 0.300 2
206 25 25 LEU CG C 27.460 0.300 1
207 25 25 LEU N N 129.089 0.300 1
208 26 26 ILE H H 9.370 0.030 1
209 26 26 ILE HA H 5.320 0.030 1
210 26 26 ILE HB H 1.987 0.030 1
211 26 26 ILE HD1 H 0.935 0.030 1
212 26 26 ILE HG12 H 1.692 0.030 2
213 26 26 ILE HG13 H 1.014 0.030 2
214 26 26 ILE HG2 H 0.832 0.030 1
215 26 26 ILE C C 174.815 0.300 1
216 26 26 ILE CA C 60.067 0.300 1
217 26 26 ILE CB C 40.920 0.300 1
218 26 26 ILE CD1 C 16.931 0.300 1
219 26 26 ILE CG1 C 29.393 0.300 1
220 26 26 ILE CG2 C 19.719 0.300 1
221 26 26 ILE N N 130.229 0.300 1
222 27 27 THR H H 9.086 0.030 1
223 27 27 THR HA H 4.827 0.030 1
224 27 27 THR HB H 4.178 0.030 1
225 27 27 THR HG2 H 1.041 0.030 1
226 27 27 THR C C 172.788 0.300 1
227 27 27 THR CA C 60.241 0.300 1
228 27 27 THR CB C 72.050 0.300 1
229 27 27 THR CG2 C 21.146 0.300 1
230 27 27 THR N N 116.631 0.300 1
231 28 28 TRP H H 7.533 0.030 1
232 28 28 TRP HA H 4.840 0.030 1
233 28 28 TRP HB2 H 3.071 0.030 2
234 28 28 TRP HB3 H 2.713 0.030 2
235 28 28 TRP HD1 H 6.368 0.030 1
236 28 28 TRP HE3 H 6.476 0.030 1
237 28 28 TRP HH2 H 6.597 0.030 1
238 28 28 TRP HZ2 H 6.637 0.030 1
239 28 28 TRP HZ3 H 6.492 0.030 1
240 28 28 TRP C C 172.402 0.300 1
241 28 28 TRP CA C 57.155 0.300 1
242 28 28 TRP CB C 30.462 0.300 1
243 28 28 TRP CD1 C 125.523 0.300 1
244 28 28 TRP CE3 C 122.002 0.300 1
245 28 28 TRP CH2 C 123.647 0.300 1
246 28 28 TRP CZ2 C 113.953 0.300 1
247 28 28 TRP CZ3 C 120.591 0.300 1
248 28 28 TRP N N 117.658 0.300 1
249 29 29 GLU H H 8.621 0.030 1
250 29 29 GLU HA H 4.732 0.030 1
251 29 29 GLU HB2 H 1.641 0.030 2
252 29 29 GLU HB3 H 2.133 0.030 2
253 29 29 GLU HG2 H 2.323 0.030 2
254 29 29 GLU HG3 H 2.168 0.030 2
255 29 29 GLU C C 173.232 0.300 1
256 29 29 GLU CA C 53.106 0.300 1
257 29 29 GLU CB C 30.558 0.300 1
258 29 29 GLU CG C 36.902 0.300 1
259 29 29 GLU N N 117.052 0.300 1
260 30 30 PRO HA H 5.034 0.030 1
261 30 30 PRO HB2 H 2.543 0.030 2
262 30 30 PRO HB3 H 1.864 0.030 2
263 30 30 PRO HD2 H 3.759 0.030 2
264 30 30 PRO HD3 H 3.625 0.030 2
265 30 30 PRO HG2 H 2.155 0.030 2
266 30 30 PRO HG3 H 2.037 0.030 2
267 30 30 PRO CA C 61.813 0.300 1
268 30 30 PRO CB C 30.665 0.300 1
269 30 30 PRO CD C 50.542 0.300 1
270 30 30 PRO CG C 27.983 0.300 1
271 31 31 PRO HA H 4.658 0.030 1
272 31 31 PRO HB2 H 2.028 0.030 2
273 31 31 PRO HB3 H 1.631 0.030 2
274 31 31 PRO HD2 H 4.100 0.030 2
275 31 31 PRO HD3 H 3.732 0.030 2
276 31 31 PRO HG2 H 1.809 0.030 2
277 31 31 PRO HG3 H 1.760 0.030 2
278 31 31 PRO C C 176.814 0.300 1
279 31 31 PRO CA C 62.188 0.300 1
280 31 31 PRO CB C 32.529 0.300 1
281 31 31 PRO CD C 50.555 0.300 1
282 31 31 PRO CG C 28.424 0.300 1
283 32 32 ALA H H 8.997 0.030 1
284 32 32 ALA HA H 4.145 0.030 1
285 32 32 ALA HB H 1.390 0.030 1
286 32 32 ALA C C 178.350 0.300 1
287 32 32 ALA CA C 53.308 0.300 1
288 32 32 ALA CB C 18.726 0.300 1
289 32 32 ALA N N 125.418 0.300 1
290 33 33 TYR H H 8.012 0.030 1
291 33 33 TYR HA H 4.548 0.030 1
292 33 33 TYR HB2 H 3.006 0.030 2
293 33 33 TYR HB3 H 2.949 0.030 2
294 33 33 TYR HD1 H 7.093 0.030 1
295 33 33 TYR HD2 H 7.093 0.030 1
296 33 33 TYR HE1 H 6.811 0.030 1
297 33 33 TYR HE2 H 6.811 0.030 1
298 33 33 TYR C C 174.777 0.300 1
299 33 33 TYR CA C 57.656 0.300 1
300 33 33 TYR CB C 38.750 0.300 1
301 33 33 TYR CD1 C 133.401 0.300 1
302 33 33 TYR CD2 C 133.401 0.300 1
303 33 33 TYR CE1 C 118.049 0.300 1
304 33 33 TYR CE2 C 118.049 0.300 1
305 33 33 TYR N N 117.788 0.300 1
306 34 34 ALA H H 8.185 0.030 1
307 34 34 ALA HA H 4.164 0.030 1
308 34 34 ALA HB H 1.362 0.030 1
309 34 34 ALA C C 176.324 0.300 1
310 34 34 ALA CA C 52.969 0.300 1
311 34 34 ALA CB C 20.239 0.300 1
312 34 34 ALA N N 124.870 0.300 1
313 35 35 ASN H H 8.160 0.030 1
314 35 35 ASN HA H 4.542 0.030 1
315 35 35 ASN HB2 H 2.897 0.030 2
316 35 35 ASN HB3 H 2.676 0.030 2
317 35 35 ASN HD21 H 6.834 0.030 2
318 35 35 ASN HD22 H 7.477 0.030 2
319 35 35 ASN C C 174.455 0.300 1
320 35 35 ASN CA C 53.535 0.300 1
321 35 35 ASN CB C 37.740 0.300 1
322 35 35 ASN N N 116.647 0.300 1
323 35 35 ASN ND2 N 112.884 0.300 1
324 36 36 GLY H H 7.670 0.030 1
325 36 36 GLY HA2 H 3.992 0.030 2
326 36 36 GLY HA3 H 4.267 0.030 2
327 36 36 GLY C C 171.128 0.300 1
328 36 36 GLY CA C 44.000 0.300 1
329 36 36 GLY N N 108.251 0.300 1
330 37 37 PRO HA H 4.373 0.030 1
331 37 37 PRO HB2 H 2.280 0.030 2
332 37 37 PRO HB3 H 1.820 0.030 2
333 37 37 PRO HD2 H 3.673 0.030 2
334 37 37 PRO HD3 H 3.608 0.030 2
335 37 37 PRO HG2 H 2.029 0.030 1
336 37 37 PRO HG3 H 2.029 0.030 1
337 37 37 PRO C C 177.176 0.300 1
338 37 37 PRO CA C 62.864 0.300 1
339 37 37 PRO CB C 32.199 0.300 1
340 37 37 PRO CD C 49.760 0.300 1
341 37 37 PRO CG C 27.414 0.300 1
342 38 38 VAL H H 8.593 0.030 1
343 38 38 VAL HA H 3.644 0.030 1
344 38 38 VAL HB H 1.935 0.030 1
345 38 38 VAL HG1 H 0.601 0.030 1
346 38 38 VAL HG2 H 0.872 0.030 1
347 38 38 VAL C C 176.701 0.300 1
348 38 38 VAL CA C 63.762 0.300 1
349 38 38 VAL CB C 32.696 0.300 1
350 38 38 VAL CG1 C 21.941 0.300 2
351 38 38 VAL CG2 C 22.331 0.300 2
352 38 38 VAL N N 122.288 0.300 1
353 39 39 GLN H H 8.580 0.030 1
354 39 39 GLN HA H 4.210 0.030 1
355 39 39 GLN HB2 H 1.834 0.030 2
356 39 39 GLN HB3 H 1.630 0.030 2
357 39 39 GLN HE21 H 7.226 0.030 2
358 39 39 GLN HE22 H 6.708 0.030 2
359 39 39 GLN HG2 H 2.256 0.030 1
360 39 39 GLN HG3 H 2.256 0.030 1
361 39 39 GLN C C 175.031 0.300 1
362 39 39 GLN CA C 56.121 0.300 1
363 39 39 GLN CB C 30.684 0.300 1
364 39 39 GLN CG C 34.243 0.300 1
365 39 39 GLN N N 126.278 0.300 1
366 39 39 GLN NE2 N 110.314 0.300 1
367 40 40 GLY H H 6.547 0.030 1
368 40 40 GLY HA2 H 3.777 0.030 2
369 40 40 GLY HA3 H 3.692 0.030 2
370 40 40 GLY C C 168.491 0.300 1
371 40 40 GLY CA C 44.396 0.300 1
372 40 40 GLY N N 105.588 0.300 1
373 41 41 TYR H H 7.963 0.030 1
374 41 41 TYR HA H 5.048 0.030 1
375 41 41 TYR HB2 H 2.381 0.030 2
376 41 41 TYR HB3 H 2.162 0.030 2
377 41 41 TYR HD1 H 6.891 0.030 1
378 41 41 TYR HD2 H 6.891 0.030 1
379 41 41 TYR HE1 H 6.926 0.030 1
380 41 41 TYR HE2 H 6.926 0.030 1
381 41 41 TYR C C 174.404 0.300 1
382 41 41 TYR CA C 56.077 0.300 1
383 41 41 TYR CB C 41.946 0.300 1
384 41 41 TYR CD1 C 134.163 0.300 1
385 41 41 TYR CD2 C 134.163 0.300 1
386 41 41 TYR CE1 C 118.084 0.300 1
387 41 41 TYR CE2 C 118.084 0.300 1
388 41 41 TYR N N 114.724 0.300 1
389 42 42 ARG H H 8.965 0.030 1
390 42 42 ARG HA H 4.696 0.030 1
391 42 42 ARG HB2 H 1.290 0.030 1
392 42 42 ARG HB3 H 1.290 0.030 1
393 42 42 ARG HD2 H 2.907 0.030 2
394 42 42 ARG HD3 H 2.809 0.030 2
395 42 42 ARG HE H 7.057 0.030 1
396 42 42 ARG HG2 H 0.930 0.030 2
397 42 42 ARG HG3 H 1.152 0.030 2
398 42 42 ARG C C 171.439 0.300 1
399 42 42 ARG CA C 55.314 0.300 1
400 42 42 ARG CB C 33.823 0.300 1
401 42 42 ARG CD C 43.412 0.300 1
402 42 42 ARG CG C 28.074 0.300 1
403 42 42 ARG N N 121.193 0.300 1
404 42 42 ARG NE N 84.685 0.300 1
405 43 43 LEU H H 8.436 0.030 1
406 43 43 LEU HA H 4.762 0.030 1
407 43 43 LEU HB2 H 1.551 0.030 2
408 43 43 LEU HB3 H 1.095 0.030 2
409 43 43 LEU HD1 H 0.998 0.030 1
410 43 43 LEU HD2 H 0.791 0.030 1
411 43 43 LEU HG H 1.375 0.030 1
412 43 43 LEU C C 173.966 0.300 1
413 43 43 LEU CA C 52.692 0.300 1
414 43 43 LEU CB C 45.254 0.300 1
415 43 43 LEU CD1 C 24.399 0.300 2
416 43 43 LEU CD2 C 27.703 0.300 2
417 43 43 LEU CG C 27.645 0.300 1
418 43 43 LEU N N 124.350 0.300 1
419 44 44 PHE H H 9.045 0.030 1
420 44 44 PHE HA H 5.237 0.030 1
421 44 44 PHE HB2 H 2.920 0.030 2
422 44 44 PHE HB3 H 2.892 0.030 2
423 44 44 PHE HD1 H 6.987 0.030 1
424 44 44 PHE HD2 H 6.987 0.030 1
425 44 44 PHE HE1 H 7.048 0.030 1
426 44 44 PHE HE2 H 7.048 0.030 1
427 44 44 PHE HZ H 7.087 0.030 1
428 44 44 PHE C C 175.216 0.300 1
429 44 44 PHE CA C 55.904 0.300 1
430 44 44 PHE CB C 40.389 0.300 1
431 44 44 PHE CD1 C 132.207 0.300 1
432 44 44 PHE CD2 C 132.207 0.300 1
433 44 44 PHE CE1 C 130.805 0.300 1
434 44 44 PHE CE2 C 130.805 0.300 1
435 44 44 PHE CZ C 129.044 0.300 1
436 44 44 PHE N N 124.164 0.300 1
437 45 45 CYS H H 8.982 0.030 1
438 45 45 CYS HA H 5.317 0.030 1
439 45 45 CYS HB2 H 2.815 0.030 2
440 45 45 CYS HB3 H 2.170 0.030 2
441 45 45 CYS C C 173.862 0.300 1
442 45 45 CYS CA C 57.110 0.300 1
443 45 45 CYS CB C 28.203 0.300 1
444 45 45 CYS N N 124.280 0.300 1
445 46 46 THR H H 9.768 0.030 1
446 46 46 THR HA H 5.217 0.030 1
447 46 46 THR HB H 4.057 0.030 1
448 46 46 THR HG2 H 0.926 0.030 1
449 46 46 THR C C 173.688 0.300 1
450 46 46 THR CA C 61.794 0.300 1
451 46 46 THR CB C 70.637 0.300 1
452 46 46 THR CG2 C 20.889 0.300 1
453 46 46 THR N N 128.634 0.300 1
454 47 47 GLU H H 8.805 0.030 1
455 47 47 GLU HA H 4.088 0.030 1
456 47 47 GLU HB2 H 2.388 0.030 2
457 47 47 GLU HB3 H 1.962 0.030 2
458 47 47 GLU HG2 H 1.963 0.030 2
459 47 47 GLU HG3 H 1.803 0.030 2
460 47 47 GLU C C 175.660 0.300 1
461 47 47 GLU CA C 55.951 0.300 1
462 47 47 GLU CB C 29.839 0.300 1
463 47 47 GLU CG C 36.214 0.300 1
464 47 47 GLU N N 130.371 0.300 1
465 48 48 VAL H H 7.649 0.030 1
466 48 48 VAL HA H 3.393 0.030 1
467 48 48 VAL HB H 1.748 0.030 1
468 48 48 VAL HG1 H 0.871 0.030 1
469 48 48 VAL HG2 H 0.799 0.030 1
470 48 48 VAL C C 178.631 0.300 1
471 48 48 VAL CA C 67.355 0.300 1
472 48 48 VAL CB C 31.575 0.300 1
473 48 48 VAL CG1 C 23.151 0.300 2
474 48 48 VAL CG2 C 20.684 0.300 2
475 48 48 VAL N N 131.057 0.300 1
476 49 49 SER H H 9.388 0.030 1
477 49 49 SER HA H 4.127 0.030 1
478 49 49 SER HB2 H 3.896 0.030 1
479 49 49 SER HB3 H 3.896 0.030 1
480 49 49 SER C C 175.700 0.300 1
481 49 49 SER CA C 61.091 0.300 1
482 49 49 SER CB C 62.649 0.300 1
483 49 49 SER N N 113.177 0.300 1
484 50 50 THR H H 6.965 0.030 1
485 50 50 THR HA H 4.492 0.030 1
486 50 50 THR HB H 4.292 0.030 1
487 50 50 THR HG2 H 1.147 0.030 1
488 50 50 THR C C 176.461 0.300 1
489 50 50 THR CA C 61.248 0.300 1
490 50 50 THR CB C 70.980 0.300 1
491 50 50 THR CG2 C 21.302 0.300 1
492 50 50 THR N N 107.060 0.300 1
493 51 51 GLY H H 8.537 0.030 1
494 51 51 GLY HA2 H 4.162 0.030 2
495 51 51 GLY HA3 H 3.567 0.030 2
496 51 51 GLY C C 174.014 0.300 1
497 51 51 GLY CA C 45.595 0.300 1
498 51 51 GLY N N 111.992 0.300 1
499 52 52 LYS H H 7.765 0.030 1
500 52 52 LYS HA H 4.218 0.030 1
501 52 52 LYS HB2 H 1.866 0.030 2
502 52 52 LYS HB3 H 1.795 0.030 2
503 52 52 LYS HD2 H 1.734 0.030 1
504 52 52 LYS HD3 H 1.734 0.030 1
505 52 52 LYS HE2 H 3.014 0.030 1
506 52 52 LYS HE3 H 3.014 0.030 1
507 52 52 LYS HG2 H 1.402 0.030 2
508 52 52 LYS HG3 H 1.455 0.030 2
509 52 52 LYS C C 175.781 0.300 1
510 52 52 LYS CA C 57.522 0.300 1
511 52 52 LYS CB C 32.691 0.300 1
512 52 52 LYS CD C 29.011 0.300 1
513 52 52 LYS CE C 42.231 0.300 1
514 52 52 LYS CG C 25.072 0.300 1
515 52 52 LYS N N 121.077 0.300 1
516 53 53 GLU H H 8.897 0.030 1
517 53 53 GLU HA H 5.259 0.030 1
518 53 53 GLU HB2 H 1.965 0.030 2
519 53 53 GLU HB3 H 2.063 0.030 2
520 53 53 GLU HG2 H 2.293 0.030 2
521 53 53 GLU HG3 H 2.141 0.030 2
522 53 53 GLU C C 176.011 0.300 1
523 53 53 GLU CA C 55.424 0.300 1
524 53 53 GLU CB C 33.993 0.300 1
525 53 53 GLU CG C 37.123 0.300 1
526 53 53 GLU N N 128.780 0.300 1
527 54 54 GLN H H 8.983 0.030 1
528 54 54 GLN HA H 4.730 0.030 1
529 54 54 GLN HB2 H 2.038 0.030 2
530 54 54 GLN HB3 H 1.924 0.030 2
531 54 54 GLN HE21 H 6.605 0.030 2
532 54 54 GLN HE22 H 7.572 0.030 2
533 54 54 GLN HG2 H 2.307 0.030 1
534 54 54 GLN HG3 H 2.307 0.030 1
535 54 54 GLN C C 173.730 0.300 1
536 54 54 GLN CA C 54.967 0.300 1
537 54 54 GLN CB C 32.604 0.300 1
538 54 54 GLN CG C 34.007 0.300 1
539 54 54 GLN N N 124.414 0.300 1
540 54 54 GLN NE2 N 109.842 0.300 1
541 55 55 ASN H H 8.624 0.030 1
542 55 55 ASN HA H 5.279 0.030 1
543 55 55 ASN HB2 H 2.467 0.030 2
544 55 55 ASN HB3 H 2.168 0.030 2
545 55 55 ASN HD21 H 7.378 0.030 2
546 55 55 ASN HD22 H 6.598 0.030 2
547 55 55 ASN C C 173.940 0.300 1
548 55 55 ASN CA C 51.911 0.300 1
549 55 55 ASN CB C 40.940 0.300 1
550 55 55 ASN N N 122.058 0.300 1
551 55 55 ASN ND2 N 111.452 0.300 1
552 56 56 ILE H H 8.808 0.030 1
553 56 56 ILE HA H 4.223 0.030 1
554 56 56 ILE HB H 1.395 0.030 1
555 56 56 ILE HD1 H 0.750 0.030 1
556 56 56 ILE HG12 H 1.237 0.030 2
557 56 56 ILE HG13 H 0.945 0.030 2
558 56 56 ILE HG2 H 0.644 0.030 1
559 56 56 ILE C C 174.312 0.300 1
560 56 56 ILE CA C 60.322 0.300 1
561 56 56 ILE CB C 42.723 0.300 1
562 56 56 ILE CD1 C 14.470 0.300 1
563 56 56 ILE CG1 C 27.645 0.300 1
564 56 56 ILE CG2 C 17.654 0.300 1
565 56 56 ILE N N 123.792 0.300 1
566 57 57 GLU H H 8.320 0.030 1
567 57 57 GLU HA H 4.742 0.030 1
568 57 57 GLU HB2 H 2.091 0.030 2
569 57 57 GLU HB3 H 1.881 0.030 2
570 57 57 GLU HG2 H 2.312 0.030 2
571 57 57 GLU HG3 H 2.125 0.030 2
572 57 57 GLU C C 175.848 0.300 1
573 57 57 GLU CA C 56.027 0.300 1
574 57 57 GLU CB C 29.893 0.300 1
575 57 57 GLU CG C 36.541 0.300 1
576 57 57 GLU N N 126.793 0.300 1
577 58 58 VAL H H 8.378 0.030 1
578 58 58 VAL HA H 4.670 0.030 1
579 58 58 VAL HB H 2.066 0.030 1
580 58 58 VAL HG1 H 0.216 0.030 1
581 58 58 VAL HG2 H 0.462 0.030 1
582 58 58 VAL C C 173.753 0.300 1
583 58 58 VAL CA C 59.691 0.300 1
584 58 58 VAL CB C 35.781 0.300 1
585 58 58 VAL CG1 C 21.814 0.300 2
586 58 58 VAL CG2 C 20.897 0.300 2
587 58 58 VAL N N 118.410 0.300 1
588 59 59 ASP H H 8.267 0.030 1
589 59 59 ASP HA H 5.291 0.030 1
590 59 59 ASP HB2 H 2.934 0.030 2
591 59 59 ASP HB3 H 2.865 0.030 2
592 59 59 ASP CA C 52.967 0.300 1
593 59 59 ASP CB C 43.597 0.300 1
594 59 59 ASP N N 120.203 0.300 1
595 60 60 GLY H H 8.619 0.030 1
596 60 60 GLY HA2 H 3.786 0.030 2
597 60 60 GLY HA3 H 4.265 0.030 2
598 60 60 GLY CA C 45.543 0.300 1
599 61 61 LEU H H 7.567 0.030 1
600 61 61 LEU HB2 H 1.596 0.030 1
601 61 61 LEU HB3 H 1.596 0.030 1
602 61 61 LEU HD1 H 0.824 0.030 1
603 61 61 LEU HD2 H 0.595 0.030 1
604 61 61 LEU HG H 1.235 0.030 1
605 61 61 LEU C C 174.705 0.300 1
606 61 61 LEU CA C 54.129 0.300 1
607 61 61 LEU CB C 41.889 0.300 1
608 61 61 LEU CD1 C 25.715 0.300 2
609 61 61 LEU CD2 C 22.013 0.300 2
610 61 61 LEU CG C 26.727 0.300 1
611 62 62 SER H H 6.759 0.030 1
612 62 62 SER HA H 4.800 0.030 1
613 62 62 SER HB2 H 3.544 0.030 1
614 62 62 SER HB3 H 3.544 0.030 1
615 62 62 SER C C 173.414 0.300 1
616 62 62 SER CA C 56.816 0.300 1
617 62 62 SER CB C 65.432 0.300 1
618 62 62 SER N N 111.493 0.300 1
619 63 63 TYR H H 9.541 0.030 1
620 63 63 TYR HA H 4.629 0.030 1
621 63 63 TYR HB2 H 3.477 0.030 2
622 63 63 TYR HB3 H 2.715 0.030 2
623 63 63 TYR HD1 H 7.092 0.030 1
624 63 63 TYR HD2 H 7.092 0.030 1
625 63 63 TYR HE1 H 6.755 0.030 1
626 63 63 TYR HE2 H 6.755 0.030 1
627 63 63 TYR C C 171.966 0.300 1
628 63 63 TYR CA C 59.343 0.300 1
629 63 63 TYR CB C 42.342 0.300 1
630 63 63 TYR CD1 C 132.596 0.300 1
631 63 63 TYR CD2 C 132.596 0.300 1
632 63 63 TYR CE1 C 118.516 0.300 1
633 63 63 TYR CE2 C 118.516 0.300 1
634 63 63 TYR N N 123.324 0.300 1
635 64 64 LYS H H 7.544 0.030 1
636 64 64 LYS HA H 4.808 0.030 1
637 64 64 LYS HB2 H 1.592 0.030 2
638 64 64 LYS HB3 H 1.341 0.030 2
639 64 64 LYS HD2 H 1.530 0.030 1
640 64 64 LYS HD3 H 1.530 0.030 1
641 64 64 LYS HE2 H 2.838 0.030 2
642 64 64 LYS HE3 H 2.776 0.030 2
643 64 64 LYS HG2 H 1.041 0.030 1
644 64 64 LYS HG3 H 1.041 0.030 1
645 64 64 LYS C C 173.302 0.300 1
646 64 64 LYS CA C 54.573 0.300 1
647 64 64 LYS CB C 33.286 0.300 1
648 64 64 LYS CD C 29.467 0.300 1
649 64 64 LYS CE C 41.776 0.300 1
650 64 64 LYS CG C 25.225 0.300 1
651 64 64 LYS N N 129.094 0.300 1
652 65 65 LEU H H 8.954 0.030 1
653 65 65 LEU HA H 4.338 0.030 1
654 65 65 LEU HB2 H 1.835 0.030 2
655 65 65 LEU HB3 H 1.310 0.030 2
656 65 65 LEU HD1 H 0.989 0.030 1
657 65 65 LEU HD2 H 0.860 0.030 1
658 65 65 LEU HG H 1.489 0.030 1
659 65 65 LEU C C 174.592 0.300 1
660 65 65 LEU CA C 54.314 0.300 1
661 65 65 LEU CB C 43.348 0.300 1
662 65 65 LEU CD1 C 24.331 0.300 2
663 65 65 LEU CD2 C 26.749 0.300 2
664 65 65 LEU CG C 26.917 0.300 1
665 65 65 LEU N N 129.750 0.300 1
666 66 66 GLU H H 8.199 0.030 1
667 66 66 GLU HA H 4.928 0.030 1
668 66 66 GLU HB2 H 2.056 0.030 2
669 66 66 GLU HB3 H 1.720 0.030 2
670 66 66 GLU HG2 H 2.139 0.030 2
671 66 66 GLU HG3 H 1.957 0.030 2
672 66 66 GLU C C 176.418 0.300 1
673 66 66 GLU CA C 54.334 0.300 1
674 66 66 GLU CB C 32.921 0.300 1
675 66 66 GLU CG C 36.479 0.300 1
676 66 66 GLU N N 124.773 0.300 1
677 67 67 GLY H H 8.906 0.030 1
678 67 67 GLY HA2 H 3.976 0.030 2
679 67 67 GLY HA3 H 3.834 0.030 2
680 67 67 GLY C C 175.440 0.300 1
681 67 67 GLY CA C 46.030 0.300 1
682 67 67 GLY N N 107.672 0.300 1
683 68 68 LEU H H 8.302 0.030 1
684 68 68 LEU HA H 4.218 0.030 1
685 68 68 LEU HB2 H 1.480 0.030 2
686 68 68 LEU HB3 H 1.055 0.030 2
687 68 68 LEU HD1 H 0.090 0.030 1
688 68 68 LEU HD2 H 0.152 0.030 1
689 68 68 LEU HG H 1.083 0.030 1
690 68 68 LEU C C 174.928 0.300 1
691 68 68 LEU CA C 53.206 0.300 1
692 68 68 LEU CB C 40.958 0.300 1
693 68 68 LEU CD1 C 26.051 0.300 2
694 68 68 LEU CD2 C 19.440 0.300 2
695 68 68 LEU CG C 26.169 0.300 1
696 68 68 LEU N N 119.646 0.300 1
697 69 69 LYS H H 8.064 0.030 1
698 69 69 LYS HA H 4.356 0.030 1
699 69 69 LYS HB2 H 1.808 0.030 2
700 69 69 LYS HB3 H 1.731 0.030 2
701 69 69 LYS HD2 H 1.678 0.030 1
702 69 69 LYS HD3 H 1.678 0.030 1
703 69 69 LYS HE2 H 2.963 0.030 2
704 69 69 LYS HG2 H 1.552 0.030 2
705 69 69 LYS HG3 H 1.404 0.030 2
706 69 69 LYS C C 176.062 0.300 1
707 69 69 LYS CA C 55.666 0.300 1
708 69 69 LYS CB C 34.862 0.300 1
709 69 69 LYS CD C 29.906 0.300 1
710 69 69 LYS CE C 42.167 0.300 1
711 69 69 LYS CG C 25.539 0.300 1
712 69 69 LYS N N 118.748 0.300 1
713 70 70 LYS H H 8.041 0.030 1
714 70 70 LYS HA H 5.000 0.030 1
715 70 70 LYS HB2 H 1.826 0.030 2
716 70 70 LYS HB3 H 1.739 0.030 2
717 70 70 LYS HD2 H 1.687 0.030 1
718 70 70 LYS HD3 H 1.687 0.030 1
719 70 70 LYS HE2 H 2.957 0.030 2
720 70 70 LYS HG2 H 1.368 0.030 2
721 70 70 LYS HG3 H 1.523 0.030 2
722 70 70 LYS C C 177.378 0.300 1
723 70 70 LYS CA C 56.354 0.300 1
724 70 70 LYS CB C 33.397 0.300 1
725 70 70 LYS CD C 29.906 0.300 1
726 70 70 LYS CE C 41.951 0.300 1
727 70 70 LYS CG C 24.624 0.300 1
728 70 70 LYS N N 120.282 0.300 1
729 71 71 PHE H H 7.948 0.030 1
730 71 71 PHE HA H 4.668 0.030 1
731 71 71 PHE HB2 H 3.395 0.030 2
732 71 71 PHE HB3 H 2.571 0.030 2
733 71 71 PHE HD1 H 7.329 0.030 1
734 71 71 PHE HD2 H 7.329 0.030 1
735 71 71 PHE HZ H 7.229 0.030 1
736 71 71 PHE C C 174.452 0.300 1
737 71 71 PHE CA C 56.400 0.300 1
738 71 71 PHE CB C 39.146 0.300 1
739 71 71 PHE CD1 C 131.174 0.300 1
740 71 71 PHE CD2 C 131.174 0.300 1
741 71 71 PHE CZ C 128.910 0.300 1
742 71 71 PHE N N 131.148 0.300 1
743 72 72 THR H H 8.675 0.030 1
744 72 72 THR HA H 4.343 0.030 1
745 72 72 THR HB H 3.865 0.030 1
746 72 72 THR HG2 H 0.770 0.030 1
747 72 72 THR C C 171.378 0.300 1
748 72 72 THR CA C 62.718 0.300 1
749 72 72 THR CB C 71.680 0.300 1
750 72 72 THR CG2 C 20.675 0.300 1
751 72 72 THR N N 116.735 0.300 1
752 73 73 GLU H H 8.112 0.030 1
753 73 73 GLU HA H 4.518 0.030 1
754 73 73 GLU HB2 H 1.840 0.030 2
755 73 73 GLU HB3 H 1.761 0.030 2
756 73 73 GLU HG2 H 2.008 0.030 2
757 73 73 GLU HG3 H 1.918 0.030 2
758 73 73 GLU C C 174.839 0.300 1
759 73 73 GLU CA C 56.437 0.300 1
760 73 73 GLU CB C 31.194 0.300 1
761 73 73 GLU CG C 36.506 0.300 1
762 73 73 GLU N N 125.731 0.300 1
763 74 74 TYR H H 9.359 0.030 1
764 74 74 TYR HA H 5.273 0.030 1
765 74 74 TYR HB2 H 2.896 0.030 2
766 74 74 TYR HB3 H 2.564 0.030 2
767 74 74 TYR HD1 H 6.968 0.030 1
768 74 74 TYR HD2 H 6.968 0.030 1
769 74 74 TYR HE1 H 6.767 0.030 1
770 74 74 TYR HE2 H 6.767 0.030 1
771 74 74 TYR C C 174.018 0.300 1
772 74 74 TYR CA C 57.731 0.300 1
773 74 74 TYR CB C 42.009 0.300 1
774 74 74 TYR CD1 C 133.680 0.300 1
775 74 74 TYR CD2 C 133.680 0.300 1
776 74 74 TYR CE1 C 118.051 0.300 1
777 74 74 TYR CE2 C 118.051 0.300 1
778 74 74 TYR N N 127.022 0.300 1
779 75 75 SER H H 9.320 0.030 1
780 75 75 SER HA H 5.387 0.030 1
781 75 75 SER HB2 H 3.601 0.030 1
782 75 75 SER HB3 H 3.601 0.030 1
783 75 75 SER C C 174.621 0.300 1
784 75 75 SER CA C 55.943 0.300 1
785 75 75 SER CB C 64.515 0.300 1
786 75 75 SER N N 115.138 0.300 1
787 76 76 LEU H H 9.632 0.030 1
788 76 76 LEU HA H 5.696 0.030 1
789 76 76 LEU HB2 H 1.756 0.030 2
790 76 76 LEU HB3 H 1.392 0.030 2
791 76 76 LEU HD1 H 0.770 0.030 1
792 76 76 LEU HD2 H 0.817 0.030 1
793 76 76 LEU HG H 1.753 0.030 1
794 76 76 LEU C C 175.566 0.300 1
795 76 76 LEU CA C 53.647 0.300 1
796 76 76 LEU CB C 44.863 0.300 1
797 76 76 LEU CD1 C 26.189 0.300 2
798 76 76 LEU CD2 C 24.969 0.300 2
799 76 76 LEU CG C 27.875 0.300 1
800 76 76 LEU N N 128.051 0.300 1
801 77 77 ARG H H 8.688 0.030 1
802 77 77 ARG HA H 4.847 0.030 1
803 77 77 ARG HB2 H 1.834 0.030 2
804 77 77 ARG HB3 H 1.729 0.030 2
805 77 77 ARG HD2 H 3.019 0.030 1
806 77 77 ARG HD3 H 3.019 0.030 1
807 77 77 ARG HE H 7.035 0.030 1
808 77 77 ARG HG2 H 1.597 0.030 2
809 77 77 ARG HG3 H 1.468 0.030 2
810 77 77 ARG C C 174.435 0.300 1
811 77 77 ARG CA C 55.452 0.300 1
812 77 77 ARG CB C 33.914 0.300 1
813 77 77 ARG CD C 43.369 0.300 1
814 77 77 ARG CG C 27.804 0.300 1
815 77 77 ARG N N 118.324 0.300 1
816 77 77 ARG NE N 83.804 0.300 1
817 78 78 PHE H H 8.450 0.030 1
818 78 78 PHE HA H 5.612 0.030 1
819 78 78 PHE HB2 H 2.812 0.030 2
820 78 78 PHE HB3 H 2.499 0.030 2
821 78 78 PHE HD1 H 6.650 0.030 1
822 78 78 PHE HD2 H 6.650 0.030 1
823 78 78 PHE HE1 H 5.784 0.030 1
824 78 78 PHE HE2 H 5.784 0.030 1
825 78 78 PHE HZ H 4.324 0.030 1
826 78 78 PHE C C 174.338 0.300 1
827 78 78 PHE CA C 57.406 0.300 1
828 78 78 PHE CB C 47.030 0.300 1
829 78 78 PHE CD1 C 130.337 0.300 1
830 78 78 PHE CD2 C 130.337 0.300 1
831 78 78 PHE CE1 C 129.106 0.300 1
832 78 78 PHE CE2 C 129.106 0.300 1
833 78 78 PHE CZ C 129.799 0.300 1
834 78 78 PHE N N 125.533 0.300 1
835 79 79 LEU H H 8.365 0.030 1
836 79 79 LEU HA H 4.798 0.030 1
837 79 79 LEU HB2 H 1.803 0.030 2
838 79 79 LEU HB3 H 1.553 0.030 2
839 79 79 LEU HD1 H 0.848 0.030 1
840 79 79 LEU HD2 H 0.934 0.030 1
841 79 79 LEU HG H 1.752 0.030 1
842 79 79 LEU C C 173.337 0.300 1
843 79 79 LEU CA C 54.964 0.300 1
844 79 79 LEU CB C 45.062 0.300 1
845 79 79 LEU CD1 C 25.876 0.300 2
846 79 79 LEU CD2 C 27.720 0.300 2
847 79 79 LEU CG C 25.884 0.300 1
848 79 79 LEU N N 123.463 0.300 1
849 80 80 ALA H H 9.250 0.030 1
850 80 80 ALA HA H 4.867 0.030 1
851 80 80 ALA HB H 1.260 0.030 1
852 80 80 ALA C C 175.462 0.300 1
853 80 80 ALA CA C 49.815 0.300 1
854 80 80 ALA CB C 22.638 0.300 1
855 80 80 ALA N N 123.356 0.300 1
856 81 81 TYR H H 8.018 0.030 1
857 81 81 TYR HA H 5.041 0.030 1
858 81 81 TYR HB2 H 2.849 0.030 2
859 81 81 TYR HB3 H 2.517 0.030 2
860 81 81 TYR HD1 H 6.481 0.030 1
861 81 81 TYR HD2 H 6.481 0.030 1
862 81 81 TYR HE1 H 6.412 0.030 1
863 81 81 TYR HE2 H 6.412 0.030 1
864 81 81 TYR C C 173.878 0.300 1
865 81 81 TYR CA C 56.091 0.300 1
866 81 81 TYR CB C 42.241 0.300 1
867 81 81 TYR CD1 C 133.168 0.300 1
868 81 81 TYR CD2 C 133.168 0.300 1
869 81 81 TYR CE1 C 117.871 0.300 1
870 81 81 TYR CE2 C 117.871 0.300 1
871 81 81 TYR N N 113.824 0.300 1
872 82 82 ASN H H 8.424 0.030 1
873 82 82 ASN HA H 4.617 0.030 1
874 82 82 ASN HB2 H 2.749 0.030 2
875 82 82 ASN HB3 H 3.488 0.030 2
876 82 82 ASN HD21 H 7.714 0.030 2
877 82 82 ASN HD22 H 7.647 0.030 2
878 82 82 ASN C C 175.798 0.300 1
879 82 82 ASN CA C 51.436 0.300 1
880 82 82 ASN CB C 40.248 0.300 1
881 82 82 ASN N N 120.427 0.300 1
882 82 82 ASN ND2 N 109.924 0.300 1
883 83 83 ARG H H 8.519 0.030 1
884 83 83 ARG HA H 4.036 0.030 1
885 83 83 ARG HB2 H 1.636 0.030 2
886 83 83 ARG HB3 H 1.449 0.030 2
887 83 83 ARG HD2 H 2.900 0.030 1
888 83 83 ARG HD3 H 2.900 0.030 1
889 83 83 ARG HG2 H 1.160 0.030 2
890 83 83 ARG HG3 H 0.578 0.030 2
891 83 83 ARG C C 176.471 0.300 1
892 83 83 ARG CA C 58.349 0.300 1
893 83 83 ARG CB C 29.116 0.300 1
894 83 83 ARG CD C 43.319 0.300 1
895 83 83 ARG CG C 25.666 0.300 1
896 83 83 ARG N N 116.224 0.300 1
897 84 84 TYR H H 7.890 0.030 1
898 84 84 TYR HA H 4.475 0.030 1
899 84 84 TYR HB2 H 3.119 0.030 2
900 84 84 TYR HB3 H 2.772 0.030 2
901 84 84 TYR HD1 H 7.094 0.030 1
902 84 84 TYR HD2 H 7.094 0.030 1
903 84 84 TYR HE1 H 6.797 0.030 1
904 84 84 TYR HE2 H 6.797 0.030 1
905 84 84 TYR C C 176.114 0.300 1
906 84 84 TYR CA C 58.712 0.300 1
907 84 84 TYR CB C 37.915 0.300 1
908 84 84 TYR CD1 C 133.024 0.300 1
909 84 84 TYR CD2 C 133.024 0.300 1
910 84 84 TYR CE1 C 118.229 0.300 1
911 84 84 TYR CE2 C 118.229 0.300 1
912 84 84 TYR N N 118.741 0.300 1
913 85 85 GLY H H 7.944 0.030 1
914 85 85 GLY HA2 H 4.661 0.030 2
915 85 85 GLY HA3 H 3.937 0.030 2
916 85 85 GLY C C 170.484 0.300 1
917 85 85 GLY CA C 44.898 0.300 1
918 85 85 GLY N N 108.072 0.300 1
919 86 86 PRO HA H 4.469 0.030 1
920 86 86 PRO HB2 H 2.121 0.030 1
921 86 86 PRO HB3 H 2.121 0.030 1
922 86 86 PRO HD2 H 3.769 0.030 2
923 86 86 PRO HD3 H 3.573 0.030 2
924 86 86 PRO HG2 H 2.129 0.030 2
925 86 86 PRO HG3 H 2.006 0.030 2
926 86 86 PRO C C 177.772 0.300 1
927 86 86 PRO CA C 62.489 0.300 1
928 86 86 PRO CB C 33.107 0.300 1
929 86 86 PRO CD C 49.813 0.300 1
930 86 86 PRO CG C 26.746 0.300 1
931 87 87 GLY H H 8.770 0.030 1
932 87 87 GLY HA2 H 4.382 0.030 2
933 87 87 GLY HA3 H 4.060 0.030 2
934 87 87 GLY C C 172.737 0.300 1
935 87 87 GLY CA C 44.326 0.300 1
936 87 87 GLY N N 110.709 0.300 1
937 88 88 VAL H H 7.379 0.030 1
938 88 88 VAL HA H 3.850 0.030 1
939 88 88 VAL HB H 1.642 0.030 1
940 88 88 VAL HG1 H 1.060 0.030 1
941 88 88 VAL HG2 H 1.131 0.030 1
942 88 88 VAL C C 177.271 0.300 1
943 88 88 VAL CA C 62.805 0.300 1
944 88 88 VAL CB C 33.112 0.300 1
945 88 88 VAL CG1 C 21.229 0.300 2
946 88 88 VAL CG2 C 21.526 0.300 2
947 88 88 VAL N N 117.643 0.300 1
948 89 89 SER H H 8.799 0.030 1
949 89 89 SER HA H 4.848 0.030 1
950 89 89 SER HB2 H 3.786 0.030 1
951 89 89 SER HB3 H 3.786 0.030 1
952 89 89 SER C C 175.843 0.300 1
953 89 89 SER CA C 58.387 0.300 1
954 89 89 SER CB C 64.489 0.300 1
955 89 89 SER N N 123.073 0.300 1
956 90 90 THR H H 8.641 0.030 1
957 90 90 THR HA H 4.478 0.030 1
958 90 90 THR HB H 4.492 0.030 1
959 90 90 THR HG2 H 1.466 0.030 1
960 90 90 THR C C 174.988 0.300 1
961 90 90 THR CA C 63.053 0.300 1
962 90 90 THR CB C 70.645 0.300 1
963 90 90 THR CG2 C 22.327 0.300 1
964 90 90 THR N N 117.705 0.300 1
965 91 91 ASP H H 8.504 0.030 1
966 91 91 ASP HA H 4.779 0.030 1
967 91 91 ASP HB2 H 2.754 0.030 2
968 91 91 ASP HB3 H 2.537 0.030 2
969 91 91 ASP C C 175.500 0.300 1
970 91 91 ASP CA C 54.434 0.300 1
971 91 91 ASP CB C 41.972 0.300 1
972 91 91 ASP N N 122.479 0.300 1
973 92 92 ASP H H 8.414 0.030 1
974 92 92 ASP HA H 4.593 0.030 1
975 92 92 ASP HB2 H 2.537 0.030 2
976 92 92 ASP HB3 H 2.495 0.030 2
977 92 92 ASP C C 176.193 0.300 1
978 92 92 ASP CA C 55.035 0.300 1
979 92 92 ASP CB C 40.495 0.300 1
980 92 92 ASP N N 119.111 0.300 1
981 93 93 ILE H H 8.752 0.030 1
982 93 93 ILE HA H 4.417 0.030 1
983 93 93 ILE HB H 1.858 0.030 1
984 93 93 ILE HD1 H 0.760 0.030 1
985 93 93 ILE HG12 H 1.485 0.030 2
986 93 93 ILE HG13 H 1.124 0.030 2
987 93 93 ILE HG2 H 0.864 0.030 1
988 93 93 ILE C C 175.488 0.300 1
989 93 93 ILE CA C 60.226 0.300 1
990 93 93 ILE CB C 39.973 0.300 1
991 93 93 ILE CD1 C 13.513 0.300 1
992 93 93 ILE CG1 C 26.740 0.300 1
993 93 93 ILE CG2 C 17.420 0.300 1
994 93 93 ILE N N 121.917 0.300 1
995 94 94 THR H H 8.565 0.030 1
996 94 94 THR HA H 5.279 0.030 1
997 94 94 THR HB H 4.013 0.030 1
998 94 94 THR HG2 H 1.138 0.030 1
999 94 94 THR C C 174.555 0.300 1
1000 94 94 THR CA C 61.754 0.300 1
1001 94 94 THR CB C 70.136 0.300 1
1002 94 94 THR CG2 C 21.822 0.300 1
1003 94 94 THR N N 121.833 0.300 1
1004 95 95 VAL H H 9.189 0.030 1
1005 95 95 VAL HA H 4.351 0.030 1
1006 95 95 VAL HB H 1.858 0.030 1
1007 95 95 VAL HG1 H 0.815 0.030 1
1008 95 95 VAL HG2 H 0.815 0.030 1
1009 95 95 VAL C C 172.927 0.300 1
1010 95 95 VAL CA C 61.096 0.300 1
1011 95 95 VAL CB C 36.331 0.300 1
1012 95 95 VAL CG1 C 22.026 0.300 1
1013 95 95 VAL CG2 C 22.026 0.300 1
1014 95 95 VAL N N 126.727 0.300 1
1015 96 96 VAL H H 8.382 0.030 1
1016 96 96 VAL HA H 4.954 0.030 1
1017 96 96 VAL HB H 1.843 0.030 1
1018 96 96 VAL HG1 H 0.737 0.030 1
1019 96 96 VAL HG2 H 0.795 0.030 1
1020 96 96 VAL C C 177.269 0.300 1
1021 96 96 VAL CA C 59.947 0.300 1
1022 96 96 VAL CB C 32.752 0.300 1
1023 96 96 VAL CG1 C 20.629 0.300 2
1024 96 96 VAL CG2 C 21.293 0.300 2
1025 96 96 VAL N N 127.317 0.300 1
1026 97 97 THR H H 8.800 0.030 1
1027 97 97 THR HA H 4.577 0.030 1
1028 97 97 THR HB H 4.767 0.030 1
1029 97 97 THR HG2 H 1.248 0.030 1
1030 97 97 THR C C 176.101 0.300 1
1031 97 97 THR CA C 61.305 0.300 1
1032 97 97 THR CB C 69.933 0.300 1
1033 97 97 THR CG2 C 24.269 0.300 1
1034 97 97 THR N N 117.580 0.300 1
1035 98 98 LEU H H 7.039 0.030 1
1036 98 98 LEU HA H 4.282 0.030 1
1037 98 98 LEU HB2 H 1.678 0.030 2
1038 98 98 LEU HB3 H 1.099 0.030 2
1039 98 98 LEU HD1 H 0.680 0.030 1
1040 98 98 LEU HD2 H 0.927 0.030 1
1041 98 98 LEU HG H 1.647 0.030 1
1042 98 98 LEU C C 176.481 0.300 1
1043 98 98 LEU CA C 55.441 0.300 1
1044 98 98 LEU CB C 42.388 0.300 1
1045 98 98 LEU CD1 C 25.542 0.300 2
1046 98 98 LEU CD2 C 21.592 0.300 2
1047 98 98 LEU CG C 26.235 0.300 1
1048 98 98 LEU N N 114.977 0.300 1
1049 99 99 SER H H 8.008 0.030 1
1050 99 99 SER HA H 4.492 0.030 1
1051 99 99 SER HB2 H 3.533 0.030 2
1052 99 99 SER HB3 H 3.409 0.030 2
1053 99 99 SER C C 174.709 0.300 1
1054 99 99 SER CA C 57.494 0.300 1
1055 99 99 SER CB C 64.272 0.300 1
1056 99 99 SER N N 110.757 0.300 1
1057 100 100 ASP H H 8.245 0.030 1
1058 100 100 ASP HA H 4.665 0.030 1
1059 100 100 ASP HB2 H 2.652 0.030 1
1060 100 100 ASP HB3 H 2.652 0.030 1
1061 100 100 ASP C C 175.981 0.300 1
1062 100 100 ASP CA C 53.966 0.300 1
1063 100 100 ASP CB C 42.026 0.300 1
1064 100 100 ASP N N 120.531 0.300 1
1065 101 101 SER H H 8.329 0.030 1
1066 101 101 SER HA H 4.457 0.030 1
1067 101 101 SER HB2 H 3.860 0.030 1
1068 101 101 SER HB3 H 3.860 0.030 1
1069 101 101 SER C C 174.620 0.300 1
1070 101 101 SER CA C 58.418 0.300 1
1071 101 101 SER CB C 63.935 0.300 1
1072 101 101 SER N N 115.744 0.300 1
1073 102 102 GLY H H 8.289 0.030 1
1074 102 102 GLY HA2 H 4.085 0.030 1
1075 102 102 GLY HA3 H 4.085 0.030 1
1076 102 102 GLY C C 171.854 0.300 1
1077 102 102 GLY CA C 44.649 0.300 1
1078 102 102 GLY N N 110.773 0.300 1
1079 103 103 PRO HA H 4.457 0.030 1
1080 103 103 PRO HB2 H 2.277 0.030 2
1081 103 103 PRO HB3 H 1.958 0.030 2
1082 103 103 PRO HD2 H 3.608 0.030 1
1083 103 103 PRO HD3 H 3.608 0.030 1
1084 103 103 PRO HG2 H 2.010 0.030 1
1085 103 103 PRO HG3 H 2.010 0.030 1
1086 103 103 PRO C C 177.400 0.300 1
1087 103 103 PRO CA C 63.352 0.300 1
1088 103 103 PRO CB C 32.177 0.300 1
1089 103 103 PRO CD C 49.785 0.300 1
1090 103 103 PRO CG C 27.193 0.300 1
1091 104 104 SER H H 8.517 0.030 1
1092 104 104 SER C C 174.660 0.300 1
1093 104 104 SER CA C 58.356 0.300 1
1094 104 104 SER CB C 64.002 0.300 1
1095 104 104 SER N N 116.452 0.300 1
stop_
save_