data_5729
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution Structure, Dynamics and Thermodynamics of the Native State Ensemble of
the Sem-5 C-terminal SH3 Domain
;
_BMRB_accession_number 5729
_BMRB_flat_file_name bmr5729.str
_Entry_type original
_Submission_date 2003-03-10
_Accession_date 2003-03-11
_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 Chu Josephine Y. .
2 Volk David E. .
3 Luxon Bruce A. .
4 Gorenstein David G. .
5 Hilser Vincent . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 387
"13C chemical shifts" 293
"15N chemical shifts" 68
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2003-08-08 original author .
stop_
_Original_release_date 2003-08-08
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution Structure, Dynamics, and Thermodynamics of the Native State Ensemble
of the Sem-5 C-terminal SH3 Domain
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code 22627427
_PubMed_ID 12741814
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ferreon Josephine C. .
2 Volk David E. .
3 Luxon Bruce A. .
4 Gorenstein David G. .
5 Hilser Vincent J. .
stop_
_Journal_abbreviation Biochemistry
_Journal_volume 42
_Journal_issue 19
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 5582
_Page_last 5591
_Year 2003
_Details .
loop_
_Keyword
'C-terminal SH3 Domain of SEM-5 from C. elegans'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_SH3_Domain
_Saveframe_category molecular_system
_Mol_system_name 'C-terminal SH3 domain of SEM-5 from C. elegans'
_Abbreviation_common 'SH3 Domain'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'SH3 subunit 1, monomer' $SH3_Domain
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_SH3_Domain
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'SH3 Domain'
_Abbreviation_common 'SH3 Domain'
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 62
_Mol_residue_sequence
;
HMETKFVEALFDFNPQESGE
LAFKRGDVITLINKDDPNWW
EGQLNNRRGIFPSNYVAPYN
SN
;
loop_
_Residue_seq_code
_Residue_label
1 HIS 2 MET 3 GLU 4 THR 5 LYS
6 PHE 7 VAL 8 GLU 9 ALA 10 LEU
11 PHE 12 ASP 13 PHE 14 ASN 15 PRO
16 GLN 17 GLU 18 SER 19 GLY 20 GLU
21 LEU 22 ALA 23 PHE 24 LYS 25 ARG
26 GLY 27 ASP 28 VAL 29 ILE 30 THR
31 LEU 32 ILE 33 ASN 34 LYS 35 ASP
36 ASP 37 PRO 38 ASN 39 TRP 40 TRP
41 GLU 42 GLY 43 GLN 44 LEU 45 ASN
46 ASN 47 ARG 48 ARG 49 GLY 50 ILE
51 PHE 52 PRO 53 SER 54 ASN 55 TYR
56 VAL 57 ALA 58 PRO 59 TYR 60 ASN
61 SER 62 ASN
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-10-26
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
BMRB 16462 Sem-5 93.55 58 98.28 100.00 9.87e-34
PDB 1K76 "Solution Structure Of The C-Terminal Sem-5 Sh3 Domain (Minimized Average Structure)" 100.00 62 98.39 100.00 2.50e-37
PDB 1KFZ "Solution Structure Of C-Terminal Sem-5 Sh3 Domain (Ensemble Of 16 Structures)" 100.00 62 98.39 100.00 2.50e-37
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$SH3_Domain 6239 'C. elegans' Eukaryota Metazoa Caenorhabditis elegans
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
$SH3_Domain 'recombinant technology' . . . . .
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
$SH3_Domain 2.0 mM '[U-95% 13C; U-95% 15N]'
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model UnityPlus
_Field_strength 400
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model UnityPlus
_Field_strength 750
_Details .
save_
#######################
# Sample conditions #
#######################
save_Ex-cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 4.8 0.2 n/a
temperature 298 1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_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
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 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_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $Ex-cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'SH3 subunit 1, monomer'
_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 HIS HD2 H 7.27 0.02 1
2 . 1 HIS HE1 H 7.33 0.02 1
3 . 1 HIS HE2 H 8.50 0.02 1
4 . 1 HIS CB C 29.6 0.3 1
5 . 1 HIS CD2 C 121.1 0.3 1
6 . 1 HIS CE1 C 137.6 0.3 1
7 . 2 MET HA H 4.43 0.02 1
8 . 2 MET HB2 H 1.96 0.02 1
9 . 2 MET HB3 H 1.96 0.02 1
10 . 2 MET HG2 H 2.48 0.02 1
11 . 2 MET HG3 H 2.48 0.02 1
12 . 2 MET HE H 2.04 0.02 1
13 . 2 MET CA C 55.9 0.3 1
14 . 2 MET CB C 33.6 0.3 1
15 . 2 MET CG C 32.0 0.3 1
16 . 2 MET CE C 17.0 0.3 1
17 . 3 GLU H H 8.69 0.02 1
18 . 3 GLU HA H 4.38 0.02 1
19 . 3 GLU HB2 H 1.91 0.02 1
20 . 3 GLU HB3 H 1.91 0.02 1
21 . 3 GLU HG2 H 2.27 0.02 1
22 . 3 GLU HG3 H 2.27 0.02 1
23 . 3 GLU C C 175.6 0.3 1
24 . 3 GLU CA C 56.3 0.3 1
25 . 3 GLU CB C 30.5 0.3 1
26 . 3 GLU CG C 36.0 0.3 1
27 . 3 GLU N N 124.9 0.2 1
28 . 4 THR H H 8.21 0.02 1
29 . 4 THR HA H 4.18 0.02 1
30 . 4 THR HB H 3.94 0.02 1
31 . 4 THR HG2 H 0.99 0.02 1
32 . 4 THR C C 173.0 0.3 1
33 . 4 THR CA C 62.4 0.3 1
34 . 4 THR CB C 69.9 0.3 1
35 . 4 THR CG2 C 22.6 0.3 1
36 . 4 THR N N 119.1 0.2 1
37 . 5 LYS H H 8.44 0.02 1
38 . 5 LYS HA H 4.34 0.02 1
39 . 5 LYS HB2 H 1.54 0.02 1
40 . 5 LYS HB3 H 1.54 0.02 1
41 . 5 LYS HG2 H 1.17 0.02 2
42 . 5 LYS HG3 H 1.13 0.02 2
43 . 5 LYS HD2 H 1.51 0.02 1
44 . 5 LYS HD3 H 1.51 0.02 1
45 . 5 LYS HE2 H 2.84 0.02 1
46 . 5 LYS HE3 H 2.84 0.02 1
47 . 5 LYS C C 173.9 0.3 1
48 . 5 LYS CA C 55.8 0.3 1
49 . 5 LYS CB C 34.4 0.3 1
50 . 5 LYS CG C 24.8 0.3 1
51 . 5 LYS CD C 28.8 0.3 1
52 . 5 LYS CE C 42.3 0.3 1
53 . 5 LYS N N 126.1 0.2 1
54 . 6 PHE H H 8.48 0.02 1
55 . 6 PHE HA H 5.63 0.02 1
56 . 6 PHE HB2 H 3.02 0.02 1
57 . 6 PHE HB3 H 3.02 0.02 1
58 . 6 PHE HD1 H 7.18 0.02 1
59 . 6 PHE HD2 H 7.18 0.02 1
60 . 6 PHE HE1 H 7.36 0.02 1
61 . 6 PHE HE2 H 7.36 0.02 1
62 . 6 PHE HZ H 7.25 0.02 1
63 . 6 PHE C C 175.3 0.3 1
64 . 6 PHE CA C 56.3 0.3 1
65 . 6 PHE CB C 43.2 0.3 1
66 . 6 PHE CD1 C 132.0 0.3 1
67 . 6 PHE CD2 C 132.0 0.3 1
68 . 6 PHE CE1 C 131.8 0.3 1
69 . 6 PHE CE2 C 131.8 0.3 1
70 . 6 PHE CZ C 129.8 0.3 1
71 . 6 PHE N N 118.6 0.2 1
72 . 7 VAL H H 9.18 0.02 1
73 . 7 VAL HA H 5.06 0.02 1
74 . 7 VAL HB H 2.09 0.02 1
75 . 7 VAL HG2 H 0.76 0.02 1
76 . 7 VAL HG1 H 1.01 0.02 1
77 . 7 VAL C C 172.3 0.3 1
78 . 7 VAL CA C 58.8 0.3 1
79 . 7 VAL CB C 35.8 0.3 1
80 . 7 VAL CG2 C 19.3 0.3 1
81 . 7 VAL CG1 C 23.5 0.3 1
82 . 7 VAL N N 114.4 0.2 1
83 . 8 GLU H H 9.63 0.02 1
84 . 8 GLU HA H 5.23 0.02 1
85 . 8 GLU HB2 H 1.44 0.02 1
86 . 8 GLU HB3 H 1.44 0.02 1
87 . 8 GLU HG2 H 1.92 0.02 1
88 . 8 GLU HG3 H 1.92 0.02 1
89 . 8 GLU C C 174.6 0.3 1
90 . 8 GLU CA C 53.0 0.3 1
91 . 8 GLU CB C 32.4 0.3 1
92 . 8 GLU CG C 33.6 0.3 1
93 . 8 GLU N N 122.7 0.2 1
94 . 9 ALA H H 8.62 0.02 1
95 . 9 ALA HA H 4.14 0.02 1
96 . 9 ALA HB H 1.29 0.02 1
97 . 9 ALA C C 178.6 0.3 1
98 . 9 ALA CA C 53.0 0.3 1
99 . 9 ALA CB C 21.6 0.3 1
100 . 9 ALA N N 128.5 0.2 1
101 . 10 LEU H H 9.47 0.02 1
102 . 10 LEU HA H 3.94 0.02 1
103 . 10 LEU HB2 H 0.91 0.02 2
104 . 10 LEU HB3 H 0.55 0.02 2
105 . 10 LEU HG H 1.27 0.02 1
106 . 10 LEU HD1 H 0.60 0.02 1
107 . 10 LEU HD2 H 0.60 0.02 1
108 . 10 LEU C C 174.6 0.3 1
109 . 10 LEU CA C 55.5 0.3 1
110 . 10 LEU CB C 43.3 0.3 1
111 . 10 LEU CG C 26.9 0.3 1
112 . 10 LEU CD1 C 25.7 0.3 2
113 . 10 LEU CD2 C 22.0 0.3 2
114 . 10 LEU N N 126.9 0.2 1
115 . 11 PHE H H 7.13 0.02 1
116 . 11 PHE HA H 4.81 0.02 1
117 . 11 PHE HB2 H 3.26 0.02 2
118 . 11 PHE HB3 H 2.33 0.02 2
119 . 11 PHE HD1 H 6.79 0.02 1
120 . 11 PHE HD2 H 6.79 0.02 1
121 . 11 PHE HE1 H 7.10 0.02 1
122 . 11 PHE HE2 H 7.10 0.02 1
123 . 11 PHE HZ H 7.10 0.02 1
124 . 11 PHE C C 173.3 0.3 1
125 . 11 PHE CA C 54.3 0.3 1
126 . 11 PHE CB C 43.9 0.3 1
127 . 11 PHE CD1 C 132.5 0.3 1
128 . 11 PHE CD2 C 132.5 0.3 1
129 . 11 PHE CE1 C 129.8 0.3 4
130 . 11 PHE CE2 C 129.8 0.3 4
131 . 11 PHE CZ C 130.9 0.3 4
132 . 11 PHE N N 114.2 0.2 1
133 . 12 ASP H H 8.51 0.02 1
134 . 12 ASP HA H 4.69 0.02 1
135 . 12 ASP HB2 H 2.69 0.02 1
136 . 12 ASP HB3 H 2.69 0.02 1
137 . 12 ASP C C 175.0 0.3 1
138 . 12 ASP CA C 55.1 0.3 1
139 . 12 ASP CB C 41.3 0.3 1
140 . 12 ASP N N 119.2 0.2 1
141 . 13 PHE H H 8.56 0.02 1
142 . 13 PHE HA H 4.88 0.02 1
143 . 13 PHE HB2 H 2.44 0.02 2
144 . 13 PHE HB3 H 1.38 0.02 2
145 . 13 PHE HD1 H 7.22 0.02 1
146 . 13 PHE HD2 H 7.22 0.02 1
147 . 13 PHE HE1 H 7.33 0.02 1
148 . 13 PHE HE2 H 7.33 0.02 1
149 . 13 PHE HZ H 7.33 0.02 1
150 . 13 PHE C C 172.3 0.3 1
151 . 13 PHE CA C 56.8 0.3 1
152 . 13 PHE CB C 42.2 0.3 1
153 . 13 PHE CD1 C 132.9 0.3 1
154 . 13 PHE CD2 C 132.9 0.3 1
155 . 13 PHE CE1 C 129.2 0.3 4
156 . 13 PHE CE2 C 129.2 0.3 4
157 . 13 PHE CZ C 130.8 0.3 4
158 . 13 PHE N N 123.3 0.2 1
159 . 14 ASN H H 8.33 0.02 1
160 . 14 ASN HA H 5.01 0.02 1
161 . 14 ASN HB3 H 2.53 0.02 1
162 . 14 ASN HB2 H 2.47 0.02 1
163 . 14 ASN HD21 H 6.77 0.02 2
164 . 14 ASN HD22 H 7.37 0.02 2
165 . 14 ASN CA C 49.9 0.3 1
166 . 14 ASN CB C 39.6 0.3 1
167 . 14 ASN CG C 177.2 0.3 1
168 . 14 ASN N N 126.6 0.2 1
169 . 14 ASN ND2 N 114.8 0.2 1
170 . 15 PRO HA H 3.91 0.02 1
171 . 15 PRO HB2 H 2.04 0.02 2
172 . 15 PRO HB3 H 1.77 0.02 2
173 . 15 PRO HG2 H 1.69 0.02 2
174 . 15 PRO HG3 H 1.29 0.02 2
175 . 15 PRO HD2 H 3.33 0.02 2
176 . 15 PRO HD3 H 2.41 0.02 2
177 . 15 PRO C C 176.5 0.3 1
178 . 15 PRO CA C 62.9 0.3 1
179 . 15 PRO CB C 34.1 0.3 1
180 . 15 PRO CG C 26.5 0.3 1
181 . 15 PRO CD C 50.6 0.3 1
182 . 16 GLN H H 8.49 0.02 1
183 . 16 GLN HA H 4.27 0.02 1
184 . 16 GLN HB2 H 1.92 0.02 1
185 . 16 GLN HB3 H 1.92 0.02 1
186 . 16 GLN HG2 H 2.26 0.02 1
187 . 16 GLN HG3 H 2.26 0.02 1
188 . 16 GLN HE22 H 6.77 0.02 1
189 . 16 GLN HE21 H 7.37 0.02 1
190 . 16 GLN C C 174.9 0.3 1
191 . 16 GLN CA C 55.2 0.3 1
192 . 16 GLN CB C 30.2 0.3 1
193 . 16 GLN CG C 34.3 0.3 1
194 . 16 GLN CD C 180.2 0.3 1
195 . 16 GLN N N 118.9 0.2 1
196 . 16 GLN NE2 N 113.6 0.2 1
197 . 17 GLU H H 7.27 0.02 1
198 . 17 GLU HA H 4.51 0.02 1
199 . 17 GLU HB3 H 2.00 0.02 1
200 . 17 GLU HB2 H 1.67 0.02 1
201 . 17 GLU HG2 H 2.23 0.02 1
202 . 17 GLU HG3 H 2.23 0.02 1
203 . 17 GLU C C 175.9 0.3 1
204 . 17 GLU CA C 55.2 0.3 1
205 . 17 GLU CB C 31.7 0.3 1
206 . 17 GLU CG C 35.0 0.3 1
207 . 17 GLU N N 118.1 0.2 1
208 . 18 SER H H 8.63 0.02 1
209 . 18 SER HA H 4.26 0.02 1
210 . 18 SER HB2 H 3.88 0.02 1
211 . 18 SER HB3 H 3.88 0.02 1
212 . 18 SER C C 174.8 0.3 1
213 . 18 SER CA C 60.0 0.3 1
214 . 18 SER CB C 63.3 0.3 1
215 . 18 SER N N 119.2 0.2 1
216 . 19 GLY H H 8.80 0.02 1
217 . 19 GLY HA3 H 4.14 0.02 1
218 . 19 GLY HA2 H 3.99 0.02 1
219 . 19 GLY C C 174.0 0.3 1
220 . 19 GLY CA C 45.4 0.3 1
221 . 19 GLY N N 111.9 0.2 1
222 . 20 GLU H H 7.36 0.02 1
223 . 20 GLU HA H 5.23 0.02 1
224 . 20 GLU HB2 H 2.12 0.02 1
225 . 20 GLU HB3 H 2.12 0.02 1
226 . 20 GLU HG2 H 2.29 0.02 1
227 . 20 GLU HG3 H 2.29 0.02 1
228 . 20 GLU C C 174.5 0.3 1
229 . 20 GLU CA C 54.7 0.3 1
230 . 20 GLU CB C 31.1 0.3 1
231 . 20 GLU CG C 34.4 0.3 1
232 . 20 GLU N N 119.7 0.2 1
233 . 21 LEU H H 9.00 0.02 1
234 . 21 LEU HA H 4.30 0.02 1
235 . 21 LEU HB2 H 2.07 0.02 2
236 . 21 LEU HB3 H 0.96 0.02 2
237 . 21 LEU HG H 1.71 0.02 1
238 . 21 LEU HD1 H 0.89 0.02 2
239 . 21 LEU HD2 H 0.78 0.02 2
240 . 21 LEU C C 171.6 0.3 1
241 . 21 LEU CA C 54.5 0.3 1
242 . 21 LEU CB C 45.5 0.3 1
243 . 21 LEU CG C 26.5 0.3 1
244 . 21 LEU CD1 C 24.2 0.3 2
245 . 21 LEU CD2 C 26.5 0.3 2
246 . 21 LEU N N 128.0 0.2 1
247 . 22 ALA H H 7.63 0.02 1
248 . 22 ALA HA H 4.30 0.02 1
249 . 22 ALA HB H 1.35 0.02 1
250 . 22 ALA C C 177.3 0.3 1
251 . 22 ALA CA C 51.5 0.3 1
252 . 22 ALA CB C 20.6 0.3 1
253 . 22 ALA N N 125.5 0.2 1
254 . 23 PHE H H 8.18 0.02 1
255 . 23 PHE HA H 4.78 0.02 1
256 . 23 PHE HB2 H 3.27 0.02 1
257 . 23 PHE HB3 H 3.27 0.02 1
258 . 23 PHE HD1 H 6.65 0.02 1
259 . 23 PHE HD2 H 6.65 0.02 1
260 . 23 PHE HE1 H 6.76 0.02 1
261 . 23 PHE HE2 H 6.76 0.02 1
262 . 23 PHE HZ H 7.13 0.02 1
263 . 23 PHE C C 174.2 0.3 1
264 . 23 PHE CA C 56.5 0.3 1
265 . 23 PHE CB C 40.7 0.3 1
266 . 23 PHE CD1 C 127.6 0.3 1
267 . 23 PHE CD2 C 127.6 0.3 1
268 . 23 PHE CE1 C 133.5 0.3 1
269 . 23 PHE CE2 C 133.5 0.3 1
270 . 23 PHE CZ C 131.3 0.3 1
271 . 23 PHE N N 114.2 0.2 1
272 . 24 LYS H H 9.57 0.02 1
273 . 24 LYS HA H 4.97 0.02 1
274 . 24 LYS HB2 H 1.73 0.02 1
275 . 24 LYS HB3 H 1.73 0.02 1
276 . 24 LYS HG2 H 1.40 0.02 1
277 . 24 LYS HG3 H 1.40 0.02 1
278 . 24 LYS HD2 H 1.63 0.02 1
279 . 24 LYS HD3 H 1.63 0.02 1
280 . 24 LYS HE2 H 2.99 0.02 1
281 . 24 LYS HE3 H 2.99 0.02 1
282 . 24 LYS C C 175.1 0.3 1
283 . 24 LYS CA C 53.4 0.3 1
284 . 24 LYS CB C 35.5 0.3 1
285 . 24 LYS CG C 24.7 0.3 1
286 . 24 LYS CD C 28.9 0.3 1
287 . 24 LYS CE C 42.5 0.3 1
288 . 24 LYS N N 122.7 0.2 1
289 . 25 ARG H H 9.06 0.02 1
290 . 25 ARG HA H 3.22 0.02 1
291 . 25 ARG HB2 H 1.61 0.02 2
292 . 25 ARG HB3 H 1.43 0.02 2
293 . 25 ARG HG2 H 1.58 0.02 2
294 . 25 ARG HG3 H 1.28 0.02 2
295 . 25 ARG HD2 H 3.11 0.02 1
296 . 25 ARG HD3 H 3.11 0.02 1
297 . 25 ARG C C 176.1 0.3 1
298 . 25 ARG CA C 58.8 0.3 1
299 . 25 ARG CB C 30.2 0.3 1
300 . 25 ARG CG C 26.9 0.3 1
301 . 25 ARG CD C 43.7 0.3 1
302 . 25 ARG NE N 121.7 0.2 1
303 . 26 GLY H H 8.72 0.02 1
304 . 26 GLY HA2 H 4.42 0.02 2
305 . 26 GLY HA3 H 3.43 0.02 2
306 . 26 GLY C C 174.3 0.3 1
307 . 26 GLY CA C 44.9 0.3 1
308 . 26 GLY N N 116.1 0.2 1
309 . 27 ASP H H 8.42 0.02 1
310 . 27 ASP HA H 4.44 0.02 1
311 . 27 ASP HB2 H 2.73 0.02 2
312 . 27 ASP HB3 H 2.32 0.02 2
313 . 27 ASP C C 174.6 0.3 1
314 . 27 ASP CA C 56.2 0.3 1
315 . 27 ASP CB C 41.7 0.3 1
316 . 27 ASP N N 124.5 0.2 1
317 . 28 VAL H H 8.25 0.02 1
318 . 28 VAL HA H 4.15 0.02 1
319 . 28 VAL HB H 1.61 0.02 1
320 . 28 VAL HG1 H 0.27 0.02 2
321 . 28 VAL HG2 H 0.22 0.02 2
322 . 28 VAL C C 174.6 0.3 1
323 . 28 VAL CA C 62.8 0.3 1
324 . 28 VAL CB C 31.7 0.3 1
325 . 28 VAL CG1 C 21.4 0.3 2
326 . 28 VAL CG2 C 20.5 0.3 2
327 . 28 VAL N N 122.2 0.2 1
328 . 29 ILE H H 9.09 0.02 1
329 . 29 ILE HA H 4.02 0.02 1
330 . 29 ILE HB H 1.23 0.02 1
331 . 29 ILE HG13 H 1.01 0.02 1
332 . 29 ILE HG12 H 0.42 0.02 1
333 . 29 ILE HG2 H 0.53 0.02 1
334 . 29 ILE HD1 H -0.48 0.02 1
335 . 29 ILE C C 175.3 0.3 1
336 . 29 ILE CA C 60.9 0.3 1
337 . 29 ILE CB C 42.1 0.3 1
338 . 29 ILE CG1 C 29.4 0.3 1
339 . 29 ILE CG2 C 18.1 0.3 1
340 . 29 ILE CD1 C 14.6 0.3 1
341 . 29 ILE N N 132.1 0.2 1
342 . 30 THR H H 8.96 0.02 1
343 . 30 THR HA H 4.44 0.02 1
344 . 30 THR HB H 4.24 0.02 1
345 . 30 THR HG2 H 1.02 0.02 1
346 . 30 THR C C 173.6 0.3 1
347 . 30 THR CA C 63.3 0.3 1
348 . 30 THR CB C 69.6 0.3 1
349 . 30 THR CG2 C 21.1 0.3 1
350 . 30 THR N N 125.3 0.2 1
351 . 31 LEU H H 8.87 0.02 1
352 . 31 LEU HA H 4.31 0.02 1
353 . 31 LEU HB2 H 1.45 0.02 2
354 . 31 LEU HB3 H 1.31 0.02 2
355 . 31 LEU HG H 1.29 0.02 1
356 . 31 LEU HD2 H 0.61 0.02 1
357 . 31 LEU HD1 H 0.72 0.02 1
358 . 31 LEU C C 175.1 0.3 1
359 . 31 LEU CA C 56.0 0.3 1
360 . 31 LEU CB C 43.3 0.3 1
361 . 31 LEU CG C 27.2 0.3 1
362 . 31 LEU CD2 C 25.1 0.3 1
363 . 31 LEU CD1 C 24.9 0.3 1
364 . 31 LEU N N 131.1 0.2 1
365 . 32 ILE H H 9.07 0.02 1
366 . 32 ILE HA H 4.10 0.02 1
367 . 32 ILE HB H 1.30 0.02 1
368 . 32 ILE HG13 H 1.31 0.02 1
369 . 32 ILE HG12 H 1.15 0.02 1
370 . 32 ILE HG2 H 0.79 0.02 1
371 . 32 ILE HD1 H 0.73 0.02 1
372 . 32 ILE C C 175.3 0.3 1
373 . 32 ILE CA C 62.0 0.3 1
374 . 32 ILE CB C 39.3 0.3 1
375 . 32 ILE CG1 C 27.7 0.3 1
376 . 32 ILE CG2 C 17.1 0.3 1
377 . 32 ILE CD1 C 12.1 0.3 1
378 . 32 ILE N N 126.1 0.2 1
379 . 33 ASN H H 7.78 0.02 1
380 . 33 ASN HA H 4.62 0.02 1
381 . 33 ASN HB2 H 2.71 0.02 1
382 . 33 ASN HB3 H 2.71 0.02 1
383 . 33 ASN HD22 H 6.93 0.02 1
384 . 33 ASN HD21 H 7.68 0.02 1
385 . 33 ASN C C 172.3 0.3 1
386 . 33 ASN CA C 54.5 0.3 1
387 . 33 ASN CB C 42.4 0.3 1
388 . 33 ASN CG C 175.7 0.3 1
389 . 33 ASN N N 116.2 0.2 1
390 . 33 ASN ND2 N 115.6 0.2 1
391 . 34 LYS H H 8.71 0.02 1
392 . 34 LYS HA H 4.34 0.02 1
393 . 34 LYS HB3 H 0.56 0.02 1
394 . 34 LYS HB2 H 0.33 0.02 1
395 . 34 LYS HG3 H 0.66 0.02 1
396 . 34 LYS HG2 H 0.35 0.02 1
397 . 34 LYS HD2 H 0.94 0.02 1
398 . 34 LYS HD3 H 0.94 0.02 1
399 . 34 LYS HE3 H 2.39 0.02 1
400 . 34 LYS HE2 H 2.08 0.02 1
401 . 34 LYS C C 174.6 0.3 1
402 . 34 LYS CA C 54.6 0.3 1
403 . 34 LYS CB C 30.3 0.3 1
404 . 34 LYS CG C 22.4 0.3 1
405 . 34 LYS CD C 29.4 0.3 1
406 . 34 LYS CE C 41.5 0.3 1
407 . 34 LYS N N 124.6 0.2 1
408 . 35 ASP H H 8.26 0.02 1
409 . 35 ASP HA H 4.19 0.02 1
410 . 35 ASP HB2 H 2.69 0.02 1
411 . 35 ASP HB3 H 2.69 0.02 1
412 . 35 ASP C C 176.4 0.3 1
413 . 35 ASP CA C 54.7 0.3 1
414 . 35 ASP CB C 40.5 0.3 1
415 . 35 ASP N N 122.8 0.2 1
416 . 36 ASP H H 8.59 0.02 1
417 . 36 ASP HA H 4.99 0.02 1
418 . 36 ASP HB3 H 3.54 0.02 1
419 . 36 ASP HB2 H 2.61 0.02 1
420 . 36 ASP C C 173.8 0.3 1
421 . 36 ASP CA C 51.4 0.3 1
422 . 36 ASP CB C 43.9 0.3 1
423 . 36 ASP N N 123.6 0.2 1
424 . 37 PRO HA H 4.59 0.02 1
425 . 37 PRO HB3 H 2.34 0.02 1
426 . 37 PRO HB2 H 1.83 0.02 1
427 . 37 PRO HG2 H 1.99 0.02 1
428 . 37 PRO HG3 H 1.99 0.02 1
429 . 37 PRO HD2 H 3.79 0.02 1
430 . 37 PRO HD3 H 3.79 0.02 1
431 . 37 PRO C C 177.6 0.3 1
432 . 37 PRO CA C 64.4 0.3 1
433 . 37 PRO CB C 32.5 0.3 1
434 . 37 PRO CG C 27.6 0.3 1
435 . 37 PRO CD C 50.7 0.3 1
436 . 38 ASN H H 8.63 0.02 1
437 . 38 ASN HA H 4.48 0.02 1
438 . 38 ASN HB3 H 2.76 0.02 1
439 . 38 ASN HB2 H 2.36 0.02 1
440 . 38 ASN HD21 H 6.99 0.02 2
441 . 38 ASN HD22 H 7.92 0.02 2
442 . 38 ASN C C 174.3 0.3 1
443 . 38 ASN CA C 54.6 0.3 1
444 . 38 ASN CB C 41.4 0.3 1
445 . 38 ASN CG C 176.2 0.3 1
446 . 38 ASN N N 115.6 0.2 1
447 . 38 ASN ND2 N 115.6 0.2 1
448 . 39 TRP H H 8.32 0.02 1
449 . 39 TRP HA H 4.80 0.02 1
450 . 39 TRP HB2 H 2.82 0.02 1
451 . 39 TRP HB3 H 2.82 0.02 1
452 . 39 TRP HD1 H 7.12 0.02 1
453 . 39 TRP HE1 H 9.94 0.02 1
454 . 39 TRP HE3 H 7.00 0.02 4
455 . 39 TRP HZ2 H 7.37 0.02 1
456 . 39 TRP HZ3 H 7.12 0.02 1
457 . 39 TRP HH2 H 6.69 0.02 4
458 . 39 TRP C C 174.0 0.3 1
459 . 39 TRP CA C 56.2 0.3 1
460 . 39 TRP CB C 31.0 0.3 1
461 . 39 TRP CD1 C 127.5 0.3 1
462 . 39 TRP CE3 C 120.1 0.3 4
463 . 39 TRP CZ2 C 114.7 0.3 1
464 . 39 TRP CZ3 C 124.5 0.3 1
465 . 39 TRP CH2 C 120.0 0.3 4
466 . 39 TRP N N 124.7 0.2 1
467 . 39 TRP NE1 N 129.4 0.2 1
468 . 40 TRP H H 8.16 0.02 1
469 . 40 TRP HA H 5.09 0.02 1
470 . 40 TRP HB3 H 2.77 0.02 1
471 . 40 TRP HB2 H 2.04 0.02 1
472 . 40 TRP HD1 H 7.34 0.02 1
473 . 40 TRP HE1 H 9.35 0.02 1
474 . 40 TRP HE3 H 7.23 0.02 4
475 . 40 TRP HZ2 H 7.97 0.02 1
476 . 40 TRP HZ3 H 7.14 0.02 1
477 . 40 TRP HH2 H 6.83 0.02 4
478 . 40 TRP C C 172.3 0.3 1
479 . 40 TRP CA C 53.1 0.3 1
480 . 40 TRP CB C 32.5 0.3 1
481 . 40 TRP CD1 C 125.4 0.3 1
482 . 40 TRP CE3 C 119.8 0.3 4
483 . 40 TRP CZ2 C 114.6 0.3 1
484 . 40 TRP CZ3 C 124.4 0.3 1
485 . 40 TRP CH2 C 121.1 0.3 4
486 . 40 TRP N N 127.2 0.2 1
487 . 40 TRP NE1 N 130.0 0.2 1
488 . 41 GLU H H 8.70 0.02 1
489 . 41 GLU HA H 5.15 0.02 1
490 . 41 GLU HB2 H 1.96 0.02 1
491 . 41 GLU HB3 H 1.96 0.02 1
492 . 41 GLU HG3 H 2.23 0.02 1
493 . 41 GLU HG2 H 2.12 0.02 1
494 . 41 GLU C C 176.3 0.3 1
495 . 41 GLU CA C 54.5 0.3 1
496 . 41 GLU CB C 32.6 0.3 1
497 . 41 GLU CG C 35.4 0.3 1
498 . 41 GLU N N 119.5 0.2 1
499 . 42 GLY H H 9.37 0.02 1
500 . 42 GLY HA2 H 5.22 0.02 2
501 . 42 GLY HA3 H 3.82 0.02 2
502 . 42 GLY C C 169.0 0.3 1
503 . 42 GLY CA C 45.8 0.3 1
504 . 42 GLY N N 115.3 0.2 1
505 . 43 GLN H H 9.04 0.02 1
506 . 43 GLN HA H 5.58 0.02 1
507 . 43 GLN HB2 H 1.99 0.02 2
508 . 43 GLN HB3 H 1.86 0.02 2
509 . 43 GLN HG2 H 2.25 0.02 1
510 . 43 GLN HG3 H 2.25 0.02 1
511 . 43 GLN HE22 H 6.83 0.02 1
512 . 43 GLN HE21 H 7.44 0.02 1
513 . 43 GLN C C 173.0 0.3 1
514 . 43 GLN CA C 54.3 0.3 1
515 . 43 GLN CB C 33.3 0.3 1
516 . 43 GLN CG C 33.6 0.3 1
517 . 43 GLN CD C 179.3 0.3 1
518 . 43 GLN N N 119.7 0.2 1
519 . 43 GLN NE2 N 111.4 0.2 1
520 . 44 LEU H H 8.92 0.02 1
521 . 44 LEU HA H 4.72 0.02 1
522 . 44 LEU HB2 H 1.83 0.02 2
523 . 44 LEU HB3 H 1.39 0.02 2
524 . 44 LEU HG H 1.48 0.02 1
525 . 44 LEU HD1 H 1.01 0.02 2
526 . 44 LEU HD2 H 0.91 0.02 2
527 . 44 LEU C C 175.3 0.3 1
528 . 44 LEU CA C 54.5 0.3 1
529 . 44 LEU CB C 46.2 0.3 1
530 . 44 LEU CG C 27.6 0.3 1
531 . 44 LEU CD1 C 27.2 0.3 1
532 . 44 LEU CD2 C 23.9 0.3 1
533 . 44 LEU N N 128.0 0.2 1
534 . 45 ASN H H 9.73 0.02 1
535 . 45 ASN HA H 4.30 0.02 1
536 . 45 ASN HB2 H 2.93 0.02 1
537 . 45 ASN HB3 H 2.93 0.02 1
538 . 45 ASN HD22 H 7.08 0.02 1
539 . 45 ASN HD21 H 7.66 0.02 1
540 . 45 ASN C C 173.9 0.3 1
541 . 45 ASN CA C 55.2 0.3 1
542 . 45 ASN CB C 37.3 0.3 1
543 . 45 ASN CG C 176.8 0.3 1
544 . 45 ASN N N 127.8 0.2 1
545 . 45 ASN ND2 N 114.4 0.2 1
546 . 46 ASN H H 8.79 0.02 1
547 . 46 ASN HA H 4.45 0.02 1
548 . 46 ASN HB2 H 2.99 0.02 1
549 . 46 ASN HB3 H 2.99 0.02 1
550 . 46 ASN HD22 H 6.93 0.02 1
551 . 46 ASN HD21 H 7.57 0.02 1
552 . 46 ASN C C 173.7 0.3 1
553 . 46 ASN CA C 54.9 0.3 1
554 . 46 ASN CB C 37.6 0.3 1
555 . 46 ASN CG C 177.9 0.3 1
556 . 46 ASN N N 114.7 0.2 1
557 . 46 ASN ND2 N 113.9 0.2 1
558 . 47 ARG H H 8.10 0.02 1
559 . 47 ARG HA H 4.68 0.02 1
560 . 47 ARG HB2 H 2.00 0.02 2
561 . 47 ARG HB3 H 1.83 0.02 2
562 . 47 ARG HG2 H 1.75 0.02 2
563 . 47 ARG HG3 H 1.67 0.02 2
564 . 47 ARG HD2 H 3.33 0.02 1
565 . 47 ARG HD3 H 3.33 0.02 1
566 . 47 ARG C C 173.6 0.3 1
567 . 47 ARG CA C 55.6 0.3 1
568 . 47 ARG CB C 32.7 0.3 1
569 . 47 ARG CG C 28.2 0.3 1
570 . 47 ARG CD C 43.5 0.3 1
571 . 47 ARG N N 121.6 0.2 1
572 . 48 ARG H H 8.50 0.02 1
573 . 48 ARG HA H 5.63 0.02 1
574 . 48 ARG HB2 H 1.80 0.02 2
575 . 48 ARG HB3 H 1.73 0.02 2
576 . 48 ARG HG2 H 1.62 0.02 1
577 . 48 ARG HG3 H 1.62 0.02 1
578 . 48 ARG HD2 H 3.09 0.02 1
579 . 48 ARG HD3 H 3.09 0.02 1
580 . 48 ARG C C 175.6 0.3 1
581 . 48 ARG CA C 54.6 0.3 1
582 . 48 ARG CB C 34.6 0.3 1
583 . 48 ARG CG C 27.2 0.3 1
584 . 48 ARG CD C 44.0 0.3 1
585 . 48 ARG N N 121.6 0.2 1
586 . 49 GLY H H 8.72 0.02 1
587 . 49 GLY HA2 H 4.30 0.02 2
588 . 49 GLY HA3 H 4.04 0.02 2
589 . 49 GLY C C 171.3 0.3 1
590 . 49 GLY CA C 45.8 0.3 1
591 . 49 GLY N N 110.5 0.2 1
592 . 50 ILE H H 8.42 0.02 1
593 . 50 ILE HA H 6.11 0.02 1
594 . 50 ILE HB H 1.99 0.02 1
595 . 50 ILE HG12 H 1.43 0.02 2
596 . 50 ILE HG13 H 1.16 0.02 2
597 . 50 ILE HG2 H 0.88 0.02 1
598 . 50 ILE HD1 H 0.40 0.02 1
599 . 50 ILE C C 176.6 0.3 1
600 . 50 ILE CA C 60.2 0.3 1
601 . 50 ILE CB C 41.8 0.3 1
602 . 50 ILE CG1 C 26.3 0.3 1
603 . 50 ILE CG2 C 17.5 0.3 1
604 . 50 ILE CD1 C 13.4 0.3 1
605 . 50 ILE N N 114.2 0.2 1
606 . 51 PHE H H 8.94 0.02 1
607 . 51 PHE HA H 5.13 0.02 1
608 . 51 PHE HB2 H 3.47 0.02 2
609 . 51 PHE HB3 H 2.77 0.02 2
610 . 51 PHE HD1 H 7.05 0.02 1
611 . 51 PHE HD2 H 7.05 0.02 1
612 . 51 PHE HE1 H 6.95 0.02 1
613 . 51 PHE HE2 H 6.95 0.02 1
614 . 51 PHE HZ H 6.99 0.02 1
615 . 51 PHE C C 169.9 0.3 1
616 . 51 PHE CA C 55.8 0.3 1
617 . 51 PHE CB C 39.6 0.3 1
618 . 51 PHE CD1 C 134.0 0.3 1
619 . 51 PHE CD2 C 134.0 0.3 1
620 . 51 PHE CE1 C 130.1 0.3 1
621 . 51 PHE CE2 C 130.1 0.3 1
622 . 51 PHE CZ C 127.8 0.3 1
623 . 51 PHE N N 118.4 0.2 1
624 . 52 PRO HA H 3.68 0.02 1
625 . 52 PRO HB2 H 1.26 0.02 1
626 . 52 PRO HB3 H 1.26 0.02 1
627 . 52 PRO HG2 H 0.52 0.02 1
628 . 52 PRO HG3 H 0.52 0.02 1
629 . 52 PRO HD2 H 2.55 0.02 2
630 . 52 PRO HD3 H 2.05 0.02 2
631 . 52 PRO CA C 61.4 0.3 1
632 . 52 PRO CB C 31.1 0.3 1
633 . 52 PRO CG C 27.4 0.3 1
634 . 52 PRO CD C 50.7 0.3 1
635 . 53 SER H H 7.72 0.02 1
636 . 53 SER HA H 2.72 0.02 1
637 . 53 SER HB2 H 1.73 0.02 2
638 . 53 SER HB3 H 1.32 0.02 2
639 . 53 SER C C 174.1 0.3 1
640 . 53 SER CA C 60.1 0.3 1
641 . 53 SER CB C 60.7 0.3 1
642 . 53 SER N N 122.2 0.2 1
643 . 54 ASN H H 7.89 0.02 1
644 . 54 ASN HA H 4.57 0.02 1
645 . 54 ASN HB3 H 2.94 0.02 1
646 . 54 ASN HB2 H 2.63 0.02 1
647 . 54 ASN HD22 H 6.50 0.02 1
648 . 54 ASN HD21 H 7.36 0.02 1
649 . 54 ASN C C 174.9 0.3 1
650 . 54 ASN CA C 53.6 0.3 1
651 . 54 ASN CB C 36.5 0.3 1
652 . 54 ASN CG C 176.5 0.3 1
653 . 54 ASN N N 116.1 0.2 1
654 . 54 ASN ND2 N 111.4 0.2 1
655 . 55 TYR H H 7.85 0.02 1
656 . 55 TYR HA H 4.76 0.02 1
657 . 55 TYR HB3 H 3.53 0.02 1
658 . 55 TYR HB2 H 3.44 0.02 1
659 . 55 TYR HD1 H 6.95 0.02 1
660 . 55 TYR HD2 H 6.95 0.02 1
661 . 55 TYR HE1 H 6.80 0.02 1
662 . 55 TYR HE2 H 6.80 0.02 1
663 . 55 TYR C C 174.6 0.3 1
664 . 55 TYR CA C 58.5 0.3 1
665 . 55 TYR CB C 38.9 0.3 1
666 . 55 TYR CD1 C 131.3 0.3 1
667 . 55 TYR CD2 C 131.3 0.3 1
668 . 55 TYR CE1 C 118.5 0.3 1
669 . 55 TYR CE2 C 118.5 0.3 1
670 . 55 TYR N N 120.0 0.2 1
671 . 56 VAL H H 7.24 0.02 1
672 . 56 VAL HA H 5.34 0.02 1
673 . 56 VAL HB H 1.86 0.02 1
674 . 56 VAL HG2 H 1.01 0.02 1
675 . 56 VAL HG1 H 0.32 0.02 1
676 . 56 VAL C C 172.6 0.3 1
677 . 56 VAL CA C 58.6 0.3 1
678 . 56 VAL CB C 36.7 0.3 1
679 . 56 VAL CG1 C 21.6 0.3 1
680 . 56 VAL CG2 C 21.6 0.3 1
681 . 56 VAL N N 109.4 0.2 1
682 . 57 ALA H H 8.61 0.02 1
683 . 57 ALA HA H 5.04 0.02 1
684 . 57 ALA HB H 1.38 0.02 1
685 . 57 ALA C C 173.7 0.3 1
686 . 57 ALA CA C 49.5 0.3 1
687 . 57 ALA CB C 21.5 0.3 1
688 . 57 ALA N N 123.3 0.2 1
689 . 58 PRO HA H 4.49 0.02 1
690 . 58 PRO HB3 H 2.47 0.02 1
691 . 58 PRO HB2 H 1.90 0.02 1
692 . 58 PRO HG3 H 2.20 0.02 1
693 . 58 PRO HG2 H 2.04 0.02 1
694 . 58 PRO HD2 H 3.99 0.02 2
695 . 58 PRO HD3 H 3.67 0.02 2
696 . 58 PRO C C 174.9 0.3 1
697 . 58 PRO CA C 64.5 0.3 1
698 . 58 PRO CB C 32.6 0.3 1
699 . 58 PRO CG C 28.4 0.3 1
700 . 58 PRO CD C 51.0 0.3 1
701 . 59 TYR H H 8.08 0.02 1
702 . 59 TYR HA H 4.68 0.02 1
703 . 59 TYR HB3 H 2.60 0.02 1
704 . 59 TYR HB2 H 2.54 0.02 1
705 . 59 TYR HD1 H 6.81 0.02 1
706 . 59 TYR HD2 H 6.81 0.02 1
707 . 59 TYR HE1 H 6.57 0.02 1
708 . 59 TYR HE2 H 6.57 0.02 1
709 . 59 TYR C C 173.2 0.3 1
710 . 59 TYR CA C 57.2 0.3 1
711 . 59 TYR CB C 40.8 0.3 1
712 . 59 TYR CD1 C 132.9 0.3 1
713 . 59 TYR CD2 C 132.9 0.3 1
714 . 59 TYR CE1 C 118.7 0.3 1
715 . 59 TYR CE2 C 118.7 0.3 1
716 . 59 TYR N N 125.3 0.2 1
717 . 60 ASN H H 8.20 0.02 1
718 . 60 ASN HA H 4.63 0.02 1
719 . 60 ASN HB2 H 2.68 0.02 2
720 . 60 ASN HB3 H 2.44 0.02 2
721 . 60 ASN HD21 H 6.76 0.02 2
722 . 60 ASN HD22 H 7.43 0.02 2
723 . 60 ASN C C 173.3 0.3 1
724 . 60 ASN CA C 53.0 0.3 1
725 . 60 ASN CB C 39.7 0.3 1
726 . 60 ASN CG C 176.4 0.3 1
727 . 60 ASN N N 126.9 0.2 1
728 . 60 ASN ND2 N 113.3 0.2 1
729 . 61 SER H H 7.85 0.02 1
730 . 61 SER HA H 4.22 0.02 1
731 . 61 SER HB2 H 3.70 0.02 1
732 . 61 SER HB3 H 3.70 0.02 1
733 . 61 SER C C 172.8 0.3 1
734 . 61 SER CA C 58.2 0.3 1
735 . 61 SER CB C 64.1 0.3 1
736 . 61 SER N N 117.2 0.2 1
737 . 62 ASN H H 8.00 0.02 1
738 . 62 ASN HA H 4.43 0.02 1
739 . 62 ASN HB2 H 2.70 0.02 2
740 . 62 ASN HB3 H 2.62 0.02 2
741 . 62 ASN HD21 H 6.74 0.02 2
742 . 62 ASN HD22 H 7.41 0.02 2
743 . 62 ASN C C 178.9 0.3 1
744 . 62 ASN CA C 55.0 0.3 1
745 . 62 ASN CB C 40.4 0.3 1
746 . 62 ASN CG C 177.9 0.3 1
747 . 62 ASN N N 126.6 0.2 1
748 . 62 ASN ND2 N 113.3 0.2 1
stop_
save_