data_10274
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structures of the fn3 domain of human collagen alpha-1(XX) chain
;
_BMRB_accession_number 10274
_BMRB_flat_file_name bmr10274.str
_Entry_type new
_Submission_date 2008-12-15
_Accession_date 2008-12-15
_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 Sato M. . .
2 Koshiba S. . .
3 Inoue M. . .
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" 518
"13C chemical shifts" 401
"15N chemical shifts" 93
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2009-12-14 original author .
stop_
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution structures of the fn3 domain of human collagen alpha-1(XX) chain'
_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 Sato M. . .
2 Koshiba S. . .
3 Inoue M. . .
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 'Collagen alpha-1(XX) chain'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Fibronectin type III domain' $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 'Fibronectin type III domain'
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 105
_Mol_residue_sequence
;
GSSGSSGRSPPSNLALASET
PDSLQVSWTPPLGRVLHYWL
TYAPASGLGPEKSVSVPGAR
SHVTLPDLQAATKYRVLVSA
IYAAGRSEAVSATGQTACPS
GPSSG
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 SER 4 GLY 5 SER
6 SER 7 GLY 8 ARG 9 SER 10 PRO
11 PRO 12 SER 13 ASN 14 LEU 15 ALA
16 LEU 17 ALA 18 SER 19 GLU 20 THR
21 PRO 22 ASP 23 SER 24 LEU 25 GLN
26 VAL 27 SER 28 TRP 29 THR 30 PRO
31 PRO 32 LEU 33 GLY 34 ARG 35 VAL
36 LEU 37 HIS 38 TYR 39 TRP 40 LEU
41 THR 42 TYR 43 ALA 44 PRO 45 ALA
46 SER 47 GLY 48 LEU 49 GLY 50 PRO
51 GLU 52 LYS 53 SER 54 VAL 55 SER
56 VAL 57 PRO 58 GLY 59 ALA 60 ARG
61 SER 62 HIS 63 VAL 64 THR 65 LEU
66 PRO 67 ASP 68 LEU 69 GLN 70 ALA
71 ALA 72 THR 73 LYS 74 TYR 75 ARG
76 VAL 77 LEU 78 VAL 79 SER 80 ALA
81 ILE 82 TYR 83 ALA 84 ALA 85 GLY
86 ARG 87 SER 88 GLU 89 ALA 90 VAL
91 SER 92 ALA 93 THR 94 GLY 95 GLN
96 THR 97 ALA 98 CYS 99 PRO 100 SER
101 GLY 102 PRO 103 SER 104 SER 105 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-06-23
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 2EKJ "Solution Structures Of The Fn3 Domain Of Human Collagen Alpha-1(Xx) Chain" 100.00 105 100.00 100.00 8.22e-65
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_type
_Vector_name
$entity_1 'cell free synthesis' . . . . plasmid P051017-12
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
$entity_1 1 mM '[U-13C; U-15N]'
'd-Tris HCl' 20 mM .
NaCl 100 mM .
d-DTT 1 mM .
NaN3 0.02 % .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name XWINNMR
_Version 3.5
loop_
_Vendor
_Address
_Electronic_address
Bruker . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name NMRPipe
_Version 20031121
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, F.' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name NMRView
_Version 5.0.4
loop_
_Vendor
_Address
_Electronic_address
'Johnson, B.A.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_software_4
_Saveframe_category software
_Name Kujira
_Version 0.9827
loop_
_Vendor
_Address
_Electronic_address
'Kobayashi, N.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_software_5
_Saveframe_category software
_Name CYANA
_Version 2.0.17
loop_
_Vendor
_Address
_Electronic_address
'Guntert, P.' . .
stop_
loop_
_Task
'structure solution'
refinement
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_13C-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label $sample_1
save_
save_3D_15N-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated 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 H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
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_
_Experiment_label
'3D 13C-separated NOESY'
'3D 15N-separated NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $condition_1
_Chem_shift_reference_set_label $reference_1
_Mol_system_component_name 'Fibronectin type III 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 5 5 SER N N 119.122 0.300 1
2 6 6 SER N N 123.945 0.300 1
3 7 7 GLY HA2 H 3.813 0.030 1
4 7 7 GLY HA3 H 3.813 0.030 1
5 7 7 GLY CA C 45.375 0.300 1
6 8 8 ARG H H 7.999 0.030 1
7 8 8 ARG HA H 3.712 0.030 1
8 8 8 ARG HB2 H 1.490 0.030 2
9 8 8 ARG HB3 H 1.295 0.030 2
10 8 8 ARG HD2 H 2.849 0.030 2
11 8 8 ARG HD3 H 2.675 0.030 2
12 8 8 ARG HG2 H 1.199 0.030 2
13 8 8 ARG HG3 H 0.957 0.030 2
14 8 8 ARG CA C 54.185 0.300 1
15 8 8 ARG CB C 29.555 0.300 1
16 8 8 ARG CD C 43.373 0.300 1
17 8 8 ARG CG C 26.891 0.300 1
18 8 8 ARG N N 121.209 0.300 1
19 9 9 SER H H 7.810 0.030 1
20 9 9 SER HA H 4.725 0.030 1
21 9 9 SER HB2 H 4.046 0.030 2
22 9 9 SER HB3 H 3.831 0.030 2
23 9 9 SER CA C 58.455 0.300 1
24 9 9 SER CB C 62.966 0.300 1
25 9 9 SER N N 118.072 0.300 1
26 10 10 PRO HA H 5.182 0.030 1
27 10 10 PRO HB2 H 2.599 0.030 2
28 10 10 PRO HB3 H 2.273 0.030 2
29 10 10 PRO HD2 H 4.079 0.030 2
30 10 10 PRO HD3 H 3.820 0.030 2
31 10 10 PRO HG2 H 2.163 0.030 2
32 10 10 PRO HG3 H 2.033 0.030 2
33 10 10 PRO CA C 61.759 0.300 1
34 10 10 PRO CB C 30.280 0.300 1
35 10 10 PRO CD C 50.654 0.300 1
36 10 10 PRO CG C 26.368 0.300 1
37 11 11 PRO HA H 4.567 0.030 1
38 11 11 PRO HB2 H 2.088 0.030 2
39 11 11 PRO HB3 H 1.732 0.030 2
40 11 11 PRO HD2 H 3.584 0.030 2
41 11 11 PRO HD3 H 3.532 0.030 2
42 11 11 PRO HG2 H 1.455 0.030 2
43 11 11 PRO HG3 H 1.306 0.030 2
44 11 11 PRO C C 173.556 0.300 1
45 11 11 PRO CA C 62.674 0.300 1
46 11 11 PRO CB C 33.026 0.300 1
47 11 11 PRO CD C 48.977 0.300 1
48 11 11 PRO CG C 26.723 0.300 1
49 12 12 SER H H 8.427 0.030 1
50 12 12 SER HA H 4.890 0.030 1
51 12 12 SER HB2 H 3.986 0.030 2
52 12 12 SER HB3 H 3.786 0.030 2
53 12 12 SER C C 173.115 0.300 1
54 12 12 SER CA C 56.556 0.300 1
55 12 12 SER CB C 66.882 0.300 1
56 12 12 SER N N 111.345 0.300 1
57 13 13 ASN H H 8.973 0.030 1
58 13 13 ASN HA H 4.318 0.030 1
59 13 13 ASN HB2 H 2.978 0.030 2
60 13 13 ASN HB3 H 2.826 0.030 2
61 13 13 ASN HD21 H 7.509 0.030 2
62 13 13 ASN HD22 H 6.803 0.030 2
63 13 13 ASN C C 173.850 0.300 1
64 13 13 ASN CA C 53.928 0.300 1
65 13 13 ASN CB C 37.365 0.300 1
66 13 13 ASN N N 115.970 0.300 1
67 13 13 ASN ND2 N 112.921 0.300 1
68 14 14 LEU H H 8.223 0.030 1
69 14 14 LEU HA H 4.857 0.030 1
70 14 14 LEU HB2 H 1.672 0.030 2
71 14 14 LEU HB3 H 1.155 0.030 2
72 14 14 LEU HD1 H 0.695 0.030 1
73 14 14 LEU HD2 H 0.905 0.030 1
74 14 14 LEU HG H 1.374 0.030 1
75 14 14 LEU C C 176.725 0.300 1
76 14 14 LEU CA C 56.115 0.300 1
77 14 14 LEU CB C 42.621 0.300 1
78 14 14 LEU CD1 C 26.838 0.300 2
79 14 14 LEU CD2 C 24.993 0.300 2
80 14 14 LEU CG C 27.256 0.300 1
81 14 14 LEU N N 119.681 0.300 1
82 15 15 ALA H H 9.364 0.030 1
83 15 15 ALA HA H 4.736 0.030 1
84 15 15 ALA HB H 1.281 0.030 1
85 15 15 ALA C C 175.056 0.300 1
86 15 15 ALA CA C 51.496 0.300 1
87 15 15 ALA CB C 22.285 0.300 1
88 15 15 ALA N N 130.359 0.300 1
89 16 16 LEU H H 8.448 0.030 1
90 16 16 LEU HA H 5.385 0.030 1
91 16 16 LEU HB2 H 1.690 0.030 2
92 16 16 LEU HB3 H 1.290 0.030 2
93 16 16 LEU HD1 H 0.817 0.030 1
94 16 16 LEU HD2 H 0.700 0.030 1
95 16 16 LEU HG H 1.539 0.030 1
96 16 16 LEU C C 175.868 0.300 1
97 16 16 LEU CA C 53.224 0.300 1
98 16 16 LEU CB C 45.061 0.300 1
99 16 16 LEU CD1 C 26.415 0.300 2
100 16 16 LEU CD2 C 25.452 0.300 2
101 16 16 LEU CG C 27.899 0.300 1
102 16 16 LEU N N 120.470 0.300 1
103 17 17 ALA H H 8.737 0.030 1
104 17 17 ALA HA H 4.620 0.030 1
105 17 17 ALA HB H 1.360 0.030 1
106 17 17 ALA C C 175.371 0.300 1
107 17 17 ALA CA C 51.249 0.300 1
108 17 17 ALA CB C 22.570 0.300 1
109 17 17 ALA N N 124.938 0.300 1
110 18 18 SER H H 8.675 0.030 1
111 18 18 SER HA H 5.021 0.030 1
112 18 18 SER HB2 H 3.955 0.030 2
113 18 18 SER HB3 H 3.648 0.030 2
114 18 18 SER C C 174.678 0.300 1
115 18 18 SER CA C 57.244 0.300 1
116 18 18 SER CB C 64.200 0.300 1
117 18 18 SER N N 113.933 0.300 1
118 19 19 GLU H H 9.743 0.030 1
119 19 19 GLU HA H 4.466 0.030 1
120 19 19 GLU HB2 H 2.142 0.030 2
121 19 19 GLU HB3 H 1.886 0.030 2
122 19 19 GLU HG2 H 2.187 0.030 1
123 19 19 GLU HG3 H 2.187 0.030 1
124 19 19 GLU C C 176.368 0.300 1
125 19 19 GLU CA C 56.295 0.300 1
126 19 19 GLU CB C 31.532 0.300 1
127 19 19 GLU CG C 36.302 0.300 1
128 19 19 GLU N N 127.234 0.300 1
129 20 20 THR H H 7.759 0.030 1
130 20 20 THR HA H 4.935 0.030 1
131 20 20 THR HB H 4.482 0.030 1
132 20 20 THR HG2 H 1.160 0.030 1
133 20 20 THR C C 171.770 0.300 1
134 20 20 THR CA C 58.337 0.300 1
135 20 20 THR CB C 69.869 0.300 1
136 20 20 THR CG2 C 22.089 0.300 1
137 20 20 THR N N 109.600 0.300 1
138 21 21 PRO HA H 4.587 0.030 1
139 21 21 PRO HB2 H 2.223 0.030 2
140 21 21 PRO HB3 H 1.901 0.030 2
141 21 21 PRO HD2 H 3.834 0.030 2
142 21 21 PRO HD3 H 3.705 0.030 2
143 21 21 PRO HG2 H 2.008 0.030 2
144 21 21 PRO HG3 H 1.668 0.030 2
145 21 21 PRO C C 173.647 0.300 1
146 21 21 PRO CA C 64.332 0.300 1
147 21 21 PRO CB C 32.380 0.300 1
148 21 21 PRO CD C 50.704 0.300 1
149 21 21 PRO CG C 27.766 0.300 1
150 22 22 ASP H H 7.420 0.030 1
151 22 22 ASP HA H 4.648 0.030 1
152 22 22 ASP HB2 H 3.117 0.030 2
153 22 22 ASP HB3 H 2.454 0.030 2
154 22 22 ASP C C 175.838 0.300 1
155 22 22 ASP CA C 51.037 0.300 1
156 22 22 ASP CB C 42.177 0.300 1
157 22 22 ASP N N 107.201 0.300 1
158 23 23 SER H H 7.729 0.030 1
159 23 23 SER HA H 5.474 0.030 1
160 23 23 SER HB2 H 3.595 0.030 2
161 23 23 SER HB3 H 3.482 0.030 2
162 23 23 SER C C 171.887 0.300 1
163 23 23 SER CA C 57.481 0.300 1
164 23 23 SER CB C 68.168 0.300 1
165 23 23 SER N N 112.046 0.300 1
166 24 24 LEU H H 7.884 0.030 1
167 24 24 LEU HA H 4.769 0.030 1
168 24 24 LEU HB2 H 1.156 0.030 2
169 24 24 LEU HB3 H 1.075 0.030 2
170 24 24 LEU HD1 H 0.587 0.030 1
171 24 24 LEU HD2 H 0.498 0.030 1
172 24 24 LEU HG H 1.283 0.030 1
173 24 24 LEU C C 174.542 0.300 1
174 24 24 LEU CA C 53.576 0.300 1
175 24 24 LEU CB C 47.616 0.300 1
176 24 24 LEU CD1 C 24.972 0.300 2
177 24 24 LEU CD2 C 25.194 0.300 2
178 24 24 LEU CG C 26.064 0.300 1
179 24 24 LEU N N 119.324 0.300 1
180 25 25 GLN H H 9.356 0.030 1
181 25 25 GLN HA H 4.747 0.030 1
182 25 25 GLN HB2 H 1.971 0.030 1
183 25 25 GLN HB3 H 1.971 0.030 1
184 25 25 GLN HE21 H 7.053 0.030 2
185 25 25 GLN HE22 H 6.762 0.030 2
186 25 25 GLN HG2 H 2.241 0.030 1
187 25 25 GLN HG3 H 2.241 0.030 1
188 25 25 GLN C C 174.824 0.300 1
189 25 25 GLN CA C 55.533 0.300 1
190 25 25 GLN CB C 29.759 0.300 1
191 25 25 GLN CG C 34.058 0.300 1
192 25 25 GLN N N 124.019 0.300 1
193 25 25 GLN NE2 N 111.135 0.300 1
194 26 26 VAL H H 9.020 0.030 1
195 26 26 VAL HA H 4.824 0.030 1
196 26 26 VAL HB H 2.107 0.030 1
197 26 26 VAL HG1 H 0.747 0.030 1
198 26 26 VAL HG2 H 1.056 0.030 1
199 26 26 VAL C C 174.556 0.300 1
200 26 26 VAL CA C 60.629 0.300 1
201 26 26 VAL CB C 33.355 0.300 1
202 26 26 VAL CG1 C 20.729 0.300 2
203 26 26 VAL CG2 C 22.519 0.300 2
204 26 26 VAL N N 127.649 0.300 1
205 27 27 SER H H 9.056 0.030 1
206 27 27 SER HA H 4.857 0.030 1
207 27 27 SER HB2 H 3.766 0.030 2
208 27 27 SER HB3 H 3.631 0.030 2
209 27 27 SER C C 172.328 0.300 1
210 27 27 SER CA C 57.138 0.300 1
211 27 27 SER CB C 66.864 0.300 1
212 27 27 SER N N 119.826 0.300 1
213 28 28 TRP H H 7.584 0.030 1
214 28 28 TRP HA H 5.022 0.030 1
215 28 28 TRP HB2 H 3.356 0.030 2
216 28 28 TRP HB3 H 2.983 0.030 2
217 28 28 TRP HD1 H 6.218 0.030 1
218 28 28 TRP HE1 H 7.462 0.030 1
219 28 28 TRP HE3 H 6.847 0.030 1
220 28 28 TRP HH2 H 6.371 0.030 1
221 28 28 TRP HZ2 H 6.393 0.030 1
222 28 28 TRP HZ3 H 6.379 0.030 1
223 28 28 TRP C C 174.055 0.300 1
224 28 28 TRP CA C 56.609 0.300 1
225 28 28 TRP CB C 29.814 0.300 1
226 28 28 TRP CD1 C 123.670 0.300 1
227 28 28 TRP CE3 C 119.234 0.300 1
228 28 28 TRP CH2 C 122.004 0.300 1
229 28 28 TRP CZ2 C 113.821 0.300 1
230 28 28 TRP CZ3 C 120.833 0.300 1
231 28 28 TRP N N 115.280 0.300 1
232 28 28 TRP NE1 N 125.004 0.300 1
233 29 29 THR H H 9.293 0.030 1
234 29 29 THR HA H 4.865 0.030 1
235 29 29 THR HB H 4.126 0.030 1
236 29 29 THR HG2 H 1.307 0.030 1
237 29 29 THR C C 173.203 0.300 1
238 29 29 THR CA C 59.889 0.300 1
239 29 29 THR CB C 69.774 0.300 1
240 29 29 THR CG2 C 21.400 0.300 1
241 29 29 THR N N 117.164 0.300 1
242 30 30 PRO HA H 4.809 0.030 1
243 30 30 PRO HB2 H 2.694 0.030 2
244 30 30 PRO HB3 H 2.028 0.030 2
245 30 30 PRO HD2 H 4.178 0.030 2
246 30 30 PRO HD3 H 3.883 0.030 2
247 30 30 PRO HG2 H 2.241 0.030 2
248 30 30 PRO HG3 H 1.984 0.030 2
249 30 30 PRO CA C 61.701 0.300 1
250 30 30 PRO CB C 32.114 0.300 1
251 30 30 PRO CD C 52.078 0.300 1
252 30 30 PRO CG C 28.148 0.300 1
253 31 31 PRO HA H 4.703 0.030 1
254 31 31 PRO HB2 H 2.085 0.030 1
255 31 31 PRO HB3 H 2.085 0.030 1
256 31 31 PRO HD2 H 4.153 0.030 2
257 31 31 PRO HD3 H 3.570 0.030 2
258 31 31 PRO HG2 H 1.843 0.030 2
259 31 31 PRO HG3 H 1.737 0.030 2
260 31 31 PRO C C 175.384 0.300 1
261 31 31 PRO CA C 61.793 0.300 1
262 31 31 PRO CB C 32.822 0.300 1
263 31 31 PRO CD C 50.628 0.300 1
264 31 31 PRO CG C 27.016 0.300 1
265 32 32 LEU H H 8.312 0.030 1
266 32 32 LEU HA H 4.333 0.030 1
267 32 32 LEU HB2 H 1.673 0.030 2
268 32 32 LEU HB3 H 1.574 0.030 2
269 32 32 LEU HD1 H 0.944 0.030 1
270 32 32 LEU HD2 H 0.903 0.030 1
271 32 32 LEU HG H 1.722 0.030 1
272 32 32 LEU C C 177.793 0.300 1
273 32 32 LEU CA C 55.851 0.300 1
274 32 32 LEU CB C 41.968 0.300 1
275 32 32 LEU CD1 C 24.955 0.300 2
276 32 32 LEU CD2 C 23.425 0.300 2
277 32 32 LEU CG C 27.186 0.300 1
278 32 32 LEU N N 119.044 0.300 1
279 33 33 GLY H H 8.147 0.030 1
280 33 33 GLY HA2 H 4.210 0.030 2
281 33 33 GLY HA3 H 4.051 0.030 2
282 33 33 GLY C C 172.971 0.300 1
283 33 33 GLY CA C 44.216 0.300 1
284 33 33 GLY N N 107.917 0.300 1
285 34 34 ARG H H 8.671 0.030 1
286 34 34 ARG HA H 4.405 0.030 1
287 34 34 ARG HB2 H 1.890 0.030 2
288 34 34 ARG HB3 H 1.756 0.030 2
289 34 34 ARG HD2 H 3.215 0.030 1
290 34 34 ARG HD3 H 3.215 0.030 1
291 34 34 ARG HG2 H 1.627 0.030 2
292 34 34 ARG HG3 H 1.559 0.030 2
293 34 34 ARG C C 174.517 0.300 1
294 34 34 ARG CA C 55.339 0.300 1
295 34 34 ARG CB C 29.137 0.300 1
296 34 34 ARG CD C 43.371 0.300 1
297 34 34 ARG CG C 27.250 0.300 1
298 34 34 ARG N N 121.152 0.300 1
299 35 35 VAL H H 7.825 0.030 1
300 35 35 VAL HA H 3.060 0.030 1
301 35 35 VAL HB H 1.604 0.030 1
302 35 35 VAL HG1 H 0.414 0.030 1
303 35 35 VAL HG2 H -0.158 0.030 1
304 35 35 VAL C C 176.613 0.300 1
305 35 35 VAL CA C 62.505 0.300 1
306 35 35 VAL CB C 32.534 0.300 1
307 35 35 VAL CG1 C 22.164 0.300 2
308 35 35 VAL CG2 C 20.978 0.300 2
309 35 35 VAL N N 126.379 0.300 1
310 36 36 LEU H H 8.874 0.030 1
311 36 36 LEU HA H 4.176 0.030 1
312 36 36 LEU HB2 H 1.470 0.030 1
313 36 36 LEU HB3 H 1.470 0.030 1
314 36 36 LEU HD1 H 0.769 0.030 1
315 36 36 LEU HD2 H 0.797 0.030 1
316 36 36 LEU HG H 1.633 0.030 1
317 36 36 LEU C C 177.540 0.300 1
318 36 36 LEU CA C 57.050 0.300 1
319 36 36 LEU CB C 41.723 0.300 1
320 36 36 LEU CD1 C 25.405 0.300 2
321 36 36 LEU CD2 C 22.073 0.300 2
322 36 36 LEU CG C 27.359 0.300 1
323 36 36 LEU N N 127.956 0.300 1
324 37 37 HIS H H 7.231 0.030 1
325 37 37 HIS HA H 4.615 0.030 1
326 37 37 HIS HB2 H 3.380 0.030 2
327 37 37 HIS HB3 H 3.012 0.030 2
328 37 37 HIS HD2 H 6.604 0.030 1
329 37 37 HIS HE1 H 7.559 0.030 1
330 37 37 HIS C C 171.558 0.300 1
331 37 37 HIS CA C 55.005 0.300 1
332 37 37 HIS CB C 32.039 0.300 1
333 37 37 HIS CD2 C 121.660 0.300 1
334 37 37 HIS CE1 C 137.933 0.300 1
335 37 37 HIS N N 112.948 0.300 1
336 38 38 TYR H H 9.836 0.030 1
337 38 38 TYR HA H 5.165 0.030 1
338 38 38 TYR HB2 H 2.527 0.030 2
339 38 38 TYR HB3 H 2.424 0.030 2
340 38 38 TYR HD1 H 6.724 0.030 1
341 38 38 TYR HD2 H 6.724 0.030 1
342 38 38 TYR C C 174.934 0.300 1
343 38 38 TYR CA C 56.698 0.300 1
344 38 38 TYR CB C 40.251 0.300 1
345 38 38 TYR CD1 C 133.008 0.300 1
346 38 38 TYR CD2 C 133.008 0.300 1
347 38 38 TYR CE1 C 119.358 0.300 1
348 38 38 TYR CE2 C 119.358 0.300 1
349 38 38 TYR N N 116.581 0.300 1
350 39 39 TRP H H 8.984 0.030 1
351 39 39 TRP HA H 5.307 0.030 1
352 39 39 TRP HB2 H 3.190 0.030 2
353 39 39 TRP HB3 H 2.888 0.030 2
354 39 39 TRP HD1 H 7.077 0.030 1
355 39 39 TRP HE1 H 9.933 0.030 1
356 39 39 TRP HE3 H 7.491 0.030 1
357 39 39 TRP HH2 H 7.166 0.030 1
358 39 39 TRP HZ2 H 7.425 0.030 1
359 39 39 TRP HZ3 H 7.025 0.030 1
360 39 39 TRP C C 173.996 0.300 1
361 39 39 TRP CA C 55.798 0.300 1
362 39 39 TRP CB C 31.998 0.300 1
363 39 39 TRP CD1 C 126.490 0.300 1
364 39 39 TRP CE3 C 119.889 0.300 1
365 39 39 TRP CH2 C 124.534 0.300 1
366 39 39 TRP CZ2 C 114.964 0.300 1
367 39 39 TRP CZ3 C 121.647 0.300 1
368 39 39 TRP N N 124.201 0.300 1
369 39 39 TRP NE1 N 128.446 0.300 1
370 40 40 LEU H H 8.695 0.030 1
371 40 40 LEU HA H 5.636 0.030 1
372 40 40 LEU HB2 H 1.574 0.030 2
373 40 40 LEU HB3 H 1.294 0.030 2
374 40 40 LEU HD1 H 0.689 0.030 1
375 40 40 LEU HD2 H 0.659 0.030 1
376 40 40 LEU HG H 1.646 0.030 1
377 40 40 LEU C C 175.416 0.300 1
378 40 40 LEU CA C 54.030 0.300 1
379 40 40 LEU CB C 44.846 0.300 1
380 40 40 LEU CD1 C 27.294 0.300 2
381 40 40 LEU CD2 C 27.165 0.300 2
382 40 40 LEU CG C 28.544 0.300 1
383 40 40 LEU N N 132.690 0.300 1
384 41 41 THR H H 9.103 0.030 1
385 41 41 THR HA H 5.341 0.030 1
386 41 41 THR HB H 3.916 0.030 1
387 41 41 THR HG2 H 1.030 0.030 1
388 41 41 THR C C 173.042 0.300 1
389 41 41 THR CA C 60.118 0.300 1
390 41 41 THR CB C 71.493 0.300 1
391 41 41 THR CG2 C 21.746 0.300 1
392 41 41 THR N N 117.923 0.300 1
393 42 42 TYR H H 9.073 0.030 1
394 42 42 TYR HA H 5.915 0.030 1
395 42 42 TYR HB2 H 2.905 0.030 2
396 42 42 TYR HB3 H 2.512 0.030 2
397 42 42 TYR HD1 H 6.582 0.030 1
398 42 42 TYR HD2 H 6.582 0.030 1
399 42 42 TYR HE1 H 6.418 0.030 1
400 42 42 TYR HE2 H 6.418 0.030 1
401 42 42 TYR C C 173.637 0.300 1
402 42 42 TYR CA C 55.146 0.300 1
403 42 42 TYR CB C 42.124 0.300 1
404 42 42 TYR CD1 C 133.451 0.300 1
405 42 42 TYR CD2 C 133.451 0.300 1
406 42 42 TYR CE1 C 117.870 0.300 1
407 42 42 TYR CE2 C 117.870 0.300 1
408 42 42 TYR N N 118.958 0.300 1
409 43 43 ALA H H 8.508 0.030 1
410 43 43 ALA HA H 5.099 0.030 1
411 43 43 ALA HB H 1.329 0.030 1
412 43 43 ALA C C 173.859 0.300 1
413 43 43 ALA CA C 50.156 0.300 1
414 43 43 ALA CB C 21.455 0.300 1
415 43 43 ALA N N 122.386 0.300 1
416 44 44 PRO HA H 4.079 0.030 1
417 44 44 PRO HB2 H 1.963 0.030 2
418 44 44 PRO HB3 H 1.802 0.030 2
419 44 44 PRO HD2 H 3.872 0.030 2
420 44 44 PRO HD3 H 3.423 0.030 2
421 44 44 PRO HG2 H 2.041 0.030 2
422 44 44 PRO HG3 H 1.747 0.030 2
423 44 44 PRO C C 178.191 0.300 1
424 44 44 PRO CA C 63.194 0.300 1
425 44 44 PRO CB C 31.525 0.300 1
426 44 44 PRO CD C 50.416 0.300 1
427 44 44 PRO CG C 28.251 0.300 1
428 45 45 ALA H H 8.934 0.030 1
429 45 45 ALA HA H 3.965 0.030 1
430 45 45 ALA HB H 1.228 0.030 1
431 45 45 ALA C C 177.272 0.300 1
432 45 45 ALA CA C 53.911 0.300 1
433 45 45 ALA CB C 18.221 0.300 1
434 45 45 ALA N N 129.632 0.300 1
435 46 46 SER H H 8.311 0.030 1
436 46 46 SER HA H 4.193 0.030 1
437 46 46 SER HB2 H 3.911 0.030 1
438 46 46 SER HB3 H 3.911 0.030 1
439 46 46 SER C C 175.546 0.300 1
440 46 46 SER CA C 58.584 0.300 1
441 46 46 SER CB C 63.543 0.300 1
442 46 46 SER N N 111.878 0.300 1
443 47 47 GLY H H 7.743 0.030 1
444 47 47 GLY HA2 H 4.203 0.030 2
445 47 47 GLY HA3 H 3.840 0.030 2
446 47 47 GLY C C 174.463 0.300 1
447 47 47 GLY CA C 45.501 0.300 1
448 47 47 GLY N N 108.526 0.300 1
449 48 48 LEU H H 7.794 0.030 1
450 48 48 LEU HA H 4.448 0.030 1
451 48 48 LEU HB2 H 1.572 0.030 1
452 48 48 LEU HB3 H 1.572 0.030 1
453 48 48 LEU HD1 H 0.888 0.030 1
454 48 48 LEU HD2 H 0.814 0.030 1
455 48 48 LEU HG H 1.449 0.030 1
456 48 48 LEU C C 176.668 0.300 1
457 48 48 LEU CA C 54.470 0.300 1
458 48 48 LEU CB C 41.445 0.300 1
459 48 48 LEU CD1 C 24.919 0.300 2
460 48 48 LEU CD2 C 22.685 0.300 2
461 48 48 LEU CG C 26.572 0.300 1
462 48 48 LEU N N 120.348 0.300 1
463 49 49 GLY H H 7.889 0.030 1
464 49 49 GLY HA2 H 4.266 0.030 2
465 49 49 GLY HA3 H 3.965 0.030 2
466 49 49 GLY C C 170.653 0.300 1
467 49 49 GLY CA C 44.151 0.300 1
468 49 49 GLY N N 108.892 0.300 1
469 50 50 PRO HA H 4.483 0.030 1
470 50 50 PRO HB2 H 2.249 0.030 2
471 50 50 PRO HB3 H 1.845 0.030 2
472 50 50 PRO HD2 H 3.610 0.030 1
473 50 50 PRO HD3 H 3.610 0.030 1
474 50 50 PRO HG2 H 2.030 0.030 2
475 50 50 PRO HG3 H 1.981 0.030 2
476 50 50 PRO C C 176.143 0.300 1
477 50 50 PRO CA C 62.639 0.300 1
478 50 50 PRO CB C 32.575 0.300 1
479 50 50 PRO CD C 49.800 0.300 1
480 50 50 PRO CG C 27.053 0.300 1
481 51 51 GLU H H 8.463 0.030 1
482 51 51 GLU HA H 4.560 0.030 1
483 51 51 GLU HB2 H 1.886 0.030 1
484 51 51 GLU HB3 H 1.886 0.030 1
485 51 51 GLU HG2 H 2.082 0.030 2
486 51 51 GLU HG3 H 2.044 0.030 2
487 51 51 GLU C C 175.792 0.300 1
488 51 51 GLU CA C 55.516 0.300 1
489 51 51 GLU CB C 31.305 0.300 1
490 51 51 GLU CG C 37.025 0.300 1
491 51 51 GLU N N 121.175 0.300 1
492 52 52 LYS H H 8.180 0.030 1
493 52 52 LYS HA H 4.511 0.030 1
494 52 52 LYS HB2 H 1.455 0.030 2
495 52 52 LYS HB3 H 0.527 0.030 2
496 52 52 LYS HD2 H 1.626 0.030 2
497 52 52 LYS HD3 H 1.584 0.030 2
498 52 52 LYS HE2 H 2.948 0.030 1
499 52 52 LYS HE3 H 2.948 0.030 1
500 52 52 LYS HG2 H 1.221 0.030 2
501 52 52 LYS HG3 H 1.135 0.030 2
502 52 52 LYS C C 174.000 0.300 1
503 52 52 LYS CA C 54.952 0.300 1
504 52 52 LYS CB C 36.101 0.300 1
505 52 52 LYS CD C 29.114 0.300 1
506 52 52 LYS CE C 42.313 0.300 1
507 52 52 LYS CG C 25.786 0.300 1
508 52 52 LYS N N 125.598 0.300 1
509 53 53 SER H H 8.087 0.030 1
510 53 53 SER HA H 5.637 0.030 1
511 53 53 SER HB2 H 3.190 0.030 1
512 53 53 SER HB3 H 3.190 0.030 1
513 53 53 SER C C 173.704 0.300 1
514 53 53 SER CA C 56.662 0.300 1
515 53 53 SER CB C 67.219 0.300 1
516 53 53 SER N N 112.778 0.300 1
517 54 54 VAL H H 8.940 0.030 1
518 54 54 VAL HA H 4.314 0.030 1
519 54 54 VAL HB H 2.075 0.030 1
520 54 54 VAL HG1 H 0.936 0.030 1
521 54 54 VAL HG2 H 0.898 0.030 1
522 54 54 VAL C C 172.304 0.300 1
523 54 54 VAL CA C 60.506 0.300 1
524 54 54 VAL CB C 36.121 0.300 1
525 54 54 VAL CG1 C 20.907 0.300 2
526 54 54 VAL CG2 C 21.198 0.300 2
527 54 54 VAL N N 119.961 0.300 1
528 55 55 SER H H 8.180 0.030 1
529 55 55 SER HA H 5.461 0.030 1
530 55 55 SER HB2 H 3.737 0.030 1
531 55 55 SER HB3 H 3.737 0.030 1
532 55 55 SER C C 174.870 0.300 1
533 55 55 SER CA C 56.065 0.300 1
534 55 55 SER CB C 64.094 0.300 1
535 55 55 SER N N 117.963 0.300 1
536 56 56 VAL H H 9.201 0.030 1
537 56 56 VAL HA H 4.780 0.030 1
538 56 56 VAL HB H 2.217 0.030 1
539 56 56 VAL HG1 H 1.001 0.030 1
540 56 56 VAL HG2 H 1.274 0.030 1
541 56 56 VAL C C 173.446 0.300 1
542 56 56 VAL CA C 58.760 0.300 1
543 56 56 VAL CB C 35.954 0.300 1
544 56 56 VAL CG1 C 21.523 0.300 2
545 56 56 VAL CG2 C 20.653 0.300 2
546 56 56 VAL N N 127.863 0.300 1
547 57 57 PRO HA H 4.582 0.030 1
548 57 57 PRO HB2 H 2.651 0.030 2
549 57 57 PRO HB3 H 1.985 0.030 2
550 57 57 PRO HD2 H 4.120 0.030 2
551 57 57 PRO HD3 H 3.719 0.030 2
552 57 57 PRO HG2 H 2.162 0.030 1
553 57 57 PRO HG3 H 2.162 0.030 1
554 57 57 PRO C C 176.776 0.300 1
555 57 57 PRO CA C 64.226 0.300 1
556 57 57 PRO CB C 33.063 0.300 1
557 57 57 PRO CD C 51.738 0.300 1
558 57 57 PRO CG C 27.877 0.300 1
559 58 58 GLY H H 7.663 0.030 1
560 58 58 GLY HA2 H 3.684 0.030 2
561 58 58 GLY HA3 H 3.620 0.030 2
562 58 58 GLY C C 173.755 0.300 1
563 58 58 GLY CA C 46.877 0.300 1
564 58 58 GLY N N 106.964 0.300 1
565 59 59 ALA H H 7.900 0.030 1
566 59 59 ALA HA H 4.516 0.030 1
567 59 59 ALA HB H 1.493 0.030 1
568 59 59 ALA C C 178.104 0.300 1
569 59 59 ALA CA C 52.713 0.300 1
570 59 59 ALA CB C 19.380 0.300 1
571 59 59 ALA N N 119.932 0.300 1
572 60 60 ARG H H 8.306 0.030 1
573 60 60 ARG HA H 4.559 0.030 1
574 60 60 ARG HB2 H 2.077 0.030 2
575 60 60 ARG HB3 H 1.818 0.030 2
576 60 60 ARG HD2 H 3.223 0.030 2
577 60 60 ARG HD3 H 3.194 0.030 2
578 60 60 ARG HG2 H 1.709 0.030 2
579 60 60 ARG HG3 H 1.651 0.030 2
580 60 60 ARG C C 174.842 0.300 1
581 60 60 ARG CA C 55.357 0.300 1
582 60 60 ARG CB C 32.823 0.300 1
583 60 60 ARG CD C 43.235 0.300 1
584 60 60 ARG CG C 27.795 0.300 1
585 60 60 ARG N N 118.739 0.300 1
586 61 61 SER H H 8.229 0.030 1
587 61 61 SER HA H 3.709 0.030 1
588 61 61 SER HB2 H 3.775 0.030 2
589 61 61 SER HB3 H 3.321 0.030 2
590 61 61 SER C C 170.973 0.300 1
591 61 61 SER CA C 56.045 0.300 1
592 61 61 SER CB C 63.329 0.300 1
593 61 61 SER N N 110.956 0.300 1
594 62 62 HIS H H 6.458 0.030 1
595 62 62 HIS HA H 4.626 0.030 1
596 62 62 HIS HB2 H 2.800 0.030 1
597 62 62 HIS HB3 H 2.800 0.030 1
598 62 62 HIS HD2 H 6.784 0.030 1
599 62 62 HIS HE1 H 7.768 0.030 1
600 62 62 HIS C C 173.581 0.300 1
601 62 62 HIS CA C 54.494 0.300 1
602 62 62 HIS CB C 32.485 0.300 1
603 62 62 HIS CD2 C 120.568 0.300 1
604 62 62 HIS CE1 C 137.673 0.300 1
605 62 62 HIS N N 113.571 0.300 1
606 63 63 VAL H H 8.794 0.030 1
607 63 63 VAL HA H 4.325 0.030 1
608 63 63 VAL HB H 2.136 0.030 1
609 63 63 VAL HG1 H 0.966 0.030 1
610 63 63 VAL HG2 H 0.785 0.030 1
611 63 63 VAL C C 171.906 0.300 1
612 63 63 VAL CA C 61.052 0.300 1
613 63 63 VAL CB C 34.800 0.300 1
614 63 63 VAL CG1 C 21.531 0.300 2
615 63 63 VAL CG2 C 20.330 0.300 2
616 63 63 VAL N N 118.122 0.300 1
617 64 64 THR H H 8.316 0.030 1
618 64 64 THR HA H 4.970 0.030 1
619 64 64 THR HB H 3.893 0.030 1
620 64 64 THR HG2 H 0.967 0.030 1
621 64 64 THR C C 173.412 0.300 1
622 64 64 THR CA C 61.775 0.300 1
623 64 64 THR CB C 69.851 0.300 1
624 64 64 THR CG2 C 21.943 0.300 1
625 64 64 THR N N 122.871 0.300 1
626 65 65 LEU H H 9.348 0.030 1
627 65 65 LEU HA H 4.584 0.030 1
628 65 65 LEU HB2 H 1.534 0.030 2
629 65 65 LEU HB3 H 0.413 0.030 2
630 65 65 LEU HD1 H -0.082 0.030 1
631 65 65 LEU HD2 H 0.260 0.030 1
632 65 65 LEU HG H 1.297 0.030 1
633 65 65 LEU C C 173.397 0.300 1
634 65 65 LEU CA C 50.297 0.300 1
635 65 65 LEU CB C 41.547 0.300 1
636 65 65 LEU CD1 C 24.595 0.300 2
637 65 65 LEU CD2 C 21.915 0.300 2
638 65 65 LEU CG C 25.634 0.300 1
639 65 65 LEU N N 129.778 0.300 1
640 66 66 PRO HA H 4.868 0.030 1
641 66 66 PRO HB2 H 1.936 0.030 2
642 66 66 PRO HB3 H 1.887 0.030 2
643 66 66 PRO HD2 H 3.878 0.030 2
644 66 66 PRO HD3 H 3.508 0.030 2
645 66 66 PRO HG2 H 2.017 0.030 2
646 66 66 PRO HG3 H 1.791 0.030 2
647 66 66 PRO C C 175.188 0.300 1
648 66 66 PRO CA C 61.370 0.300 1
649 66 66 PRO CB C 33.700 0.300 1
650 66 66 PRO CD C 49.508 0.300 1
651 66 66 PRO CG C 25.487 0.300 1
652 67 67 ASP H H 8.729 0.030 1
653 67 67 ASP HA H 4.333 0.030 1
654 67 67 ASP HB2 H 2.899 0.030 2
655 67 67 ASP HB3 H 2.620 0.030 2
656 67 67 ASP C C 175.824 0.300 1
657 67 67 ASP CA C 55.181 0.300 1
658 67 67 ASP CB C 39.225 0.300 1
659 67 67 ASP N N 113.984 0.300 1
660 68 68 LEU H H 8.599 0.030 1
661 68 68 LEU HA H 4.414 0.030 1
662 68 68 LEU HB2 H 1.297 0.030 2
663 68 68 LEU HB3 H 0.996 0.030 2
664 68 68 LEU HD1 H -0.092 0.030 1
665 68 68 LEU HD2 H 0.249 0.030 1
666 68 68 LEU HG H 1.129 0.030 1
667 68 68 LEU C C 176.487 0.300 1
668 68 68 LEU CA C 53.259 0.300 1
669 68 68 LEU CB C 41.630 0.300 1
670 68 68 LEU CD1 C 27.436 0.300 2
671 68 68 LEU CD2 C 21.180 0.300 2
672 68 68 LEU CG C 25.738 0.300 1
673 68 68 LEU N N 118.102 0.300 1
674 69 69 GLN H H 8.114 0.030 1
675 69 69 GLN HA H 4.349 0.030 1
676 69 69 GLN HB2 H 2.119 0.030 2
677 69 69 GLN HB3 H 2.001 0.030 2
678 69 69 GLN HE21 H 7.603 0.030 2
679 69 69 GLN HE22 H 6.888 0.030 2
680 69 69 GLN HG2 H 2.471 0.030 1
681 69 69 GLN HG3 H 2.471 0.030 1
682 69 69 GLN C C 175.669 0.300 1
683 69 69 GLN CA C 54.722 0.300 1
684 69 69 GLN CB C 30.803 0.300 1
685 69 69 GLN CG C 34.141 0.300 1
686 69 69 GLN N N 118.191 0.300 1
687 69 69 GLN NE2 N 112.905 0.300 1
688 70 70 ALA H H 8.240 0.030 1
689 70 70 ALA HA H 4.835 0.030 1
690 70 70 ALA HB H 1.411 0.030 1
691 70 70 ALA C C 178.720 0.300 1
692 70 70 ALA CA C 52.501 0.300 1
693 70 70 ALA CB C 20.257 0.300 1
694 70 70 ALA N N 124.989 0.300 1
695 71 71 ALA H H 8.003 0.030 1
696 71 71 ALA HA H 3.974 0.030 1
697 71 71 ALA HB H 1.376 0.030 1
698 71 71 ALA C C 176.118 0.300 1
699 71 71 ALA CA C 52.491 0.300 1
700 71 71 ALA CB C 18.439 0.300 1
701 71 71 ALA N N 128.133 0.300 1
702 72 72 THR H H 8.391 0.030 1
703 72 72 THR HA H 4.563 0.030 1
704 72 72 THR HB H 3.920 0.030 1
705 72 72 THR HG2 H 0.761 0.030 1
706 72 72 THR C C 172.643 0.300 1
707 72 72 THR CA C 62.856 0.300 1
708 72 72 THR CB C 71.924 0.300 1
709 72 72 THR CG2 C 19.582 0.300 1
710 72 72 THR N N 114.280 0.300 1
711 73 73 LYS H H 8.691 0.030 1
712 73 73 LYS HA H 4.846 0.030 1
713 73 73 LYS HB2 H 1.755 0.030 2
714 73 73 LYS HB3 H 1.542 0.030 2
715 73 73 LYS HD2 H 1.606 0.030 1
716 73 73 LYS HD3 H 1.606 0.030 1
717 73 73 LYS HE2 H 2.907 0.030 1
718 73 73 LYS HE3 H 2.907 0.030 1
719 73 73 LYS HG2 H 1.499 0.030 2
720 73 73 LYS HG3 H 1.162 0.030 2
721 73 73 LYS C C 176.405 0.300 1
722 73 73 LYS CA C 55.992 0.300 1
723 73 73 LYS CB C 33.535 0.300 1
724 73 73 LYS CD C 29.443 0.300 1
725 73 73 LYS CE C 41.860 0.300 1
726 73 73 LYS CG C 25.880 0.300 1
727 73 73 LYS N N 125.989 0.300 1
728 74 74 TYR H H 9.569 0.030 1
729 74 74 TYR HA H 4.758 0.030 1
730 74 74 TYR HB2 H 2.548 0.030 1
731 74 74 TYR HB3 H 2.548 0.030 1
732 74 74 TYR HD1 H 6.950 0.030 1
733 74 74 TYR HD2 H 6.950 0.030 1
734 74 74 TYR HE1 H 6.901 0.030 1
735 74 74 TYR HE2 H 6.901 0.030 1
736 74 74 TYR C C 173.567 0.300 1
737 74 74 TYR CA C 58.778 0.300 1
738 74 74 TYR CB C 42.667 0.300 1
739 74 74 TYR CD1 C 132.492 0.300 1
740 74 74 TYR CD2 C 132.492 0.300 1
741 74 74 TYR CE1 C 118.502 0.300 1
742 74 74 TYR CE2 C 118.502 0.300 1
743 74 74 TYR N N 126.436 0.300 1
744 75 75 ARG H H 9.005 0.030 1
745 75 75 ARG HA H 5.053 0.030 1
746 75 75 ARG HB2 H 1.839 0.030 2
747 75 75 ARG HB3 H 1.513 0.030 2
748 75 75 ARG HD2 H 3.149 0.030 2
749 75 75 ARG HD3 H 3.113 0.030 2
750 75 75 ARG HG2 H 1.540 0.030 2
751 75 75 ARG HG3 H 1.396 0.030 2
752 75 75 ARG C C 175.042 0.300 1
753 75 75 ARG CA C 55.027 0.300 1
754 75 75 ARG CB C 32.284 0.300 1
755 75 75 ARG CD C 43.289 0.300 1
756 75 75 ARG CG C 27.630 0.300 1
757 75 75 ARG N N 121.560 0.300 1
758 76 76 VAL H H 9.127 0.030 1
759 76 76 VAL HA H 4.977 0.030 1
760 76 76 VAL HB H 1.861 0.030 1
761 76 76 VAL HG1 H 0.834 0.030 1
762 76 76 VAL HG2 H 0.762 0.030 1
763 76 76 VAL C C 173.144 0.300 1
764 76 76 VAL CA C 60.876 0.300 1
765 76 76 VAL CB C 34.922 0.300 1
766 76 76 VAL CG1 C 21.338 0.300 2
767 76 76 VAL CG2 C 21.356 0.300 2
768 76 76 VAL N N 127.571 0.300 1
769 77 77 LEU H H 9.083 0.030 1
770 77 77 LEU HA H 5.350 0.030 1
771 77 77 LEU HB2 H 1.695 0.030 2
772 77 77 LEU HB3 H 1.421 0.030 2
773 77 77 LEU HD1 H 0.773 0.030 1
774 77 77 LEU HD2 H 0.768 0.030 1
775 77 77 LEU HG H 1.488 0.030 1
776 77 77 LEU C C 176.622 0.300 1
777 77 77 LEU CA C 53.911 0.300 1
778 77 77 LEU CB C 44.959 0.300 1
779 77 77 LEU CD1 C 24.966 0.300 2
780 77 77 LEU CD2 C 25.405 0.300 2
781 77 77 LEU CG C 28.684 0.300 1
782 77 77 LEU N N 127.310 0.300 1
783 78 78 VAL H H 8.918 0.030 1
784 78 78 VAL HA H 4.890 0.030 1
785 78 78 VAL HB H 1.408 0.030 1
786 78 78 VAL HG1 H 0.413 0.030 1
787 78 78 VAL HG2 H -0.034 0.030 1
788 78 78 VAL C C 174.235 0.300 1
789 78 78 VAL CA C 61.193 0.300 1
790 78 78 VAL CB C 34.718 0.300 1
791 78 78 VAL CG1 C 22.071 0.300 2
792 78 78 VAL CG2 C 21.065 0.300 2
793 78 78 VAL N N 119.228 0.300 1
794 79 79 SER H H 8.598 0.030 1
795 79 79 SER HA H 4.725 0.030 1
796 79 79 SER HB2 H 3.680 0.030 1
797 79 79 SER HB3 H 3.680 0.030 1
798 79 79 SER C C 172.877 0.300 1
799 79 79 SER CA C 56.680 0.300 1
800 79 79 SER CB C 65.806 0.300 1
801 79 79 SER N N 119.664 0.300 1
802 80 80 ALA H H 8.939 0.030 1
803 80 80 ALA HA H 4.325 0.030 1
804 80 80 ALA HB H 1.127 0.030 1
805 80 80 ALA C C 174.050 0.300 1
806 80 80 ALA CA C 51.126 0.300 1
807 80 80 ALA CB C 21.990 0.300 1
808 80 80 ALA N N 126.283 0.300 1
809 81 81 ILE H H 8.424 0.030 1
810 81 81 ILE HA H 4.116 0.030 1
811 81 81 ILE HB H 1.254 0.030 1
812 81 81 ILE HD1 H 0.582 0.030 1
813 81 81 ILE HG12 H 1.089 0.030 2
814 81 81 ILE HG13 H 1.036 0.030 2
815 81 81 ILE HG2 H 0.701 0.030 1
816 81 81 ILE C C 173.862 0.300 1
817 81 81 ILE CA C 61.175 0.300 1
818 81 81 ILE CB C 36.015 0.300 1
819 81 81 ILE CD1 C 12.154 0.300 1
820 81 81 ILE CG1 C 28.529 0.300 1
821 81 81 ILE CG2 C 18.797 0.300 1
822 81 81 ILE N N 123.033 0.300 1
823 82 82 TYR H H 8.377 0.030 1
824 82 82 TYR HA H 4.681 0.030 1
825 82 82 TYR HB2 H 3.354 0.030 2
826 82 82 TYR HB3 H 2.836 0.030 2
827 82 82 TYR HD1 H 7.008 0.030 1
828 82 82 TYR HD2 H 7.008 0.030 1
829 82 82 TYR HE1 H 6.364 0.030 1
830 82 82 TYR HE2 H 6.364 0.030 1
831 82 82 TYR C C 176.146 0.300 1
832 82 82 TYR CA C 56.309 0.300 1
833 82 82 TYR CB C 40.734 0.300 1
834 82 82 TYR CD1 C 133.650 0.300 1
835 82 82 TYR CD2 C 133.650 0.300 1
836 82 82 TYR CE1 C 117.328 0.300 1
837 82 82 TYR CE2 C 117.328 0.300 1
838 82 82 TYR N N 125.168 0.300 1
839 83 83 ALA H H 9.437 0.030 1
840 83 83 ALA HA H 4.059 0.030 1
841 83 83 ALA HB H 1.486 0.030 1
842 83 83 ALA C C 179.312 0.300 1
843 83 83 ALA CA C 55.729 0.300 1
844 83 83 ALA CB C 17.613 0.300 1
845 83 83 ALA N N 125.234 0.300 1
846 84 84 ALA H H 7.823 0.030 1
847 84 84 ALA HA H 4.434 0.030 1
848 84 84 ALA HB H 1.324 0.030 1
849 84 84 ALA C C 176.808 0.300 1
850 84 84 ALA CA C 51.936 0.300 1
851 84 84 ALA CB C 19.514 0.300 1
852 84 84 ALA N N 114.587 0.300 1
853 85 85 GLY H H 7.366 0.030 1
854 85 85 GLY HA2 H 4.362 0.030 2
855 85 85 GLY HA3 H 3.835 0.030 2
856 85 85 GLY C C 171.544 0.300 1
857 85 85 GLY CA C 44.576 0.300 1
858 85 85 GLY N N 105.342 0.300 1
859 86 86 ARG H H 8.626 0.030 1
860 86 86 ARG HA H 5.263 0.030 1
861 86 86 ARG HB2 H 1.875 0.030 2
862 86 86 ARG HB3 H 1.813 0.030 2
863 86 86 ARG HD2 H 3.121 0.030 2
864 86 86 ARG HD3 H 3.039 0.030 2
865 86 86 ARG HG2 H 1.778 0.030 2
866 86 86 ARG HG3 H 1.553 0.030 2
867 86 86 ARG C C 176.925 0.300 1
868 86 86 ARG CA C 54.863 0.300 1
869 86 86 ARG CB C 33.491 0.300 1
870 86 86 ARG CD C 43.941 0.300 1
871 86 86 ARG CG C 26.229 0.300 1
872 86 86 ARG N N 118.147 0.300 1
873 87 87 SER H H 9.496 0.030 1
874 87 87 SER HA H 4.747 0.030 1
875 87 87 SER HB2 H 4.366 0.030 2
876 87 87 SER HB3 H 3.897 0.030 2
877 87 87 SER C C 174.538 0.300 1
878 87 87 SER CA C 58.284 0.300 1
879 87 87 SER CB C 67.271 0.300 1
880 87 87 SER N N 119.835 0.300 1
881 88 88 GLU H H 9.058 0.030 1
882 88 88 GLU HA H 4.342 0.030 1
883 88 88 GLU HB2 H 2.154 0.030 2
884 88 88 GLU HB3 H 2.002 0.030 2
885 88 88 GLU HG2 H 2.395 0.030 1
886 88 88 GLU HG3 H 2.395 0.030 1
887 88 88 GLU C C 176.157 0.300 1
888 88 88 GLU CA C 56.874 0.300 1
889 88 88 GLU CB C 30.350 0.300 1
890 88 88 GLU CG C 36.381 0.300 1
891 88 88 GLU N N 119.700 0.300 1
892 89 89 ALA H H 8.674 0.030 1
893 89 89 ALA HA H 4.918 0.030 1
894 89 89 ALA HB H 1.260 0.030 1
895 89 89 ALA C C 178.887 0.300 1
896 89 89 ALA CA C 51.340 0.300 1
897 89 89 ALA CB C 20.130 0.300 1
898 89 89 ALA N N 125.485 0.300 1
899 90 90 VAL H H 8.621 0.030 1
900 90 90 VAL HA H 4.562 0.030 1
901 90 90 VAL HB H 2.135 0.030 1
902 90 90 VAL HG1 H 1.022 0.030 1
903 90 90 VAL HG2 H 0.973 0.030 1
904 90 90 VAL C C 174.251 0.300 1
905 90 90 VAL CA C 60.365 0.300 1
906 90 90 VAL CB C 33.770 0.300 1
907 90 90 VAL CG1 C 22.145 0.300 2
908 90 90 VAL CG2 C 20.488 0.300 2
909 90 90 VAL N N 119.440 0.300 1
910 91 91 SER H H 8.373 0.030 1
911 91 91 SER HA H 5.877 0.030 1
912 91 91 SER HB2 H 3.687 0.030 1
913 91 91 SER HB3 H 3.687 0.030 1
914 91 91 SER C C 174.245 0.300 1
915 91 91 SER CA C 56.109 0.300 1
916 91 91 SER CB C 67.620 0.300 1
917 91 91 SER N N 116.084 0.300 1
918 92 92 ALA H H 8.900 0.030 1
919 92 92 ALA HA H 4.681 0.030 1
920 92 92 ALA HB H 1.327 0.030 1
921 92 92 ALA C C 175.187 0.300 1
922 92 92 ALA CA C 51.990 0.300 1
923 92 92 ALA CB C 23.056 0.300 1
924 92 92 ALA N N 123.885 0.300 1
925 93 93 THR H H 8.466 0.030 1
926 93 93 THR HA H 5.623 0.030 1
927 93 93 THR HB H 3.966 0.030 1
928 93 93 THR HG2 H 1.128 0.030 1
929 93 93 THR C C 174.366 0.300 1
930 93 93 THR CA C 60.154 0.300 1
931 93 93 THR CB C 71.657 0.300 1
932 93 93 THR CG2 C 21.202 0.300 1
933 93 93 THR N N 112.591 0.300 1
934 94 94 GLY H H 8.657 0.030 1
935 94 94 GLY HA2 H 4.483 0.030 2
936 94 94 GLY HA3 H 3.625 0.030 2
937 94 94 GLY C C 170.518 0.300 1
938 94 94 GLY CA C 44.849 0.300 1
939 94 94 GLY N N 111.375 0.300 1
940 95 95 GLN H H 8.667 0.030 1
941 95 95 GLN HA H 5.491 0.030 1
942 95 95 GLN HB2 H 1.917 0.030 2
943 95 95 GLN HB3 H 1.821 0.030 2
944 95 95 GLN HE21 H 7.422 0.030 2
945 95 95 GLN HE22 H 6.797 0.030 2
946 95 95 GLN HG2 H 2.628 0.030 2
947 95 95 GLN HG3 H 1.898 0.030 2
948 95 95 GLN C C 176.226 0.300 1
949 95 95 GLN CA C 54.000 0.300 1
950 95 95 GLN CB C 32.822 0.300 1
951 95 95 GLN CG C 33.701 0.300 1
952 95 95 GLN N N 120.893 0.300 1
953 95 95 GLN NE2 N 111.083 0.300 1
954 96 96 THR H H 8.609 0.030 1
955 96 96 THR HA H 4.384 0.030 1
956 96 96 THR HB H 4.681 0.030 1
957 96 96 THR HG2 H 1.153 0.030 1
958 96 96 THR C C 175.194 0.300 1
959 96 96 THR CA C 60.783 0.300 1
960 96 96 THR CB C 70.198 0.300 1
961 96 96 THR CG2 C 24.993 0.300 1
962 96 96 THR N N 115.777 0.300 1
963 97 97 ALA H H 8.009 0.030 1
964 97 97 ALA HA H 4.186 0.030 1
965 97 97 ALA HB H 1.042 0.030 1
966 97 97 ALA C C 176.174 0.300 1
967 97 97 ALA CA C 52.077 0.300 1
968 97 97 ALA CB C 19.001 0.300 1
969 97 97 ALA N N 120.015 0.300 1
970 98 98 CYS H H 8.239 0.030 1
971 98 98 CYS HA H 4.705 0.030 1
972 98 98 CYS HB2 H 3.002 0.030 2
973 98 98 CYS HB3 H 2.865 0.030 2
974 98 98 CYS C C 173.203 0.300 1
975 98 98 CYS CA C 56.644 0.300 1
976 98 98 CYS CB C 27.357 0.300 1
977 98 98 CYS N N 116.874 0.300 1
978 99 99 PRO HA H 4.421 0.030 1
979 99 99 PRO HB2 H 2.262 0.030 2
980 99 99 PRO HB3 H 1.984 0.030 2
981 99 99 PRO HD2 H 3.878 0.030 2
982 99 99 PRO HD3 H 3.707 0.030 2
983 99 99 PRO HG2 H 2.010 0.030 2
984 99 99 PRO HG3 H 1.901 0.030 2
985 99 99 PRO CA C 63.337 0.300 1
986 99 99 PRO CB C 32.132 0.300 1
987 99 99 PRO CD C 50.809 0.300 1
988 99 99 PRO CG C 27.653 0.300 1
989 100 100 SER H H 8.463 0.030 1
990 100 100 SER HA H 4.470 0.030 1
991 100 100 SER HB2 H 3.883 0.030 1
992 100 100 SER HB3 H 3.883 0.030 1
993 100 100 SER CA C 58.453 0.300 1
994 100 100 SER CB C 64.023 0.300 1
995 100 100 SER N N 116.426 0.300 1
996 101 101 GLY H H 8.237 0.030 1
997 101 101 GLY HA2 H 4.165 0.030 2
998 101 101 GLY HA3 H 4.100 0.030 2
999 101 101 GLY CA C 44.647 0.300 1
1000 101 101 GLY N N 110.731 0.300 1
1001 102 102 PRO HA H 4.484 0.030 1
1002 102 102 PRO HB2 H 2.295 0.030 2
1003 102 102 PRO HB3 H 1.982 0.030 2
1004 102 102 PRO HD2 H 3.630 0.030 1
1005 102 102 PRO HD3 H 3.630 0.030 1
1006 102 102 PRO HG2 H 2.010 0.030 2
1007 102 102 PRO CA C 63.069 0.300 1
1008 102 102 PRO CB C 32.189 0.300 1
1009 102 102 PRO CD C 49.798 0.300 1
1010 102 102 PRO CG C 27.156 0.300 1
1011 103 103 SER H H 8.540 0.030 1
1012 103 103 SER N N 116.489 0.300 1
stop_
save_