data_6866
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
chemical shift assignments of the human sorting nexin 22
;
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Song Jikui . .
2 Markley John L. .
stop_
_BMRB_accession_number 6866
_BMRB_flat_file_name bmr6866.str
_Entry_type new
_Submission_date 2005-10-19
_Accession_date 2005-10-20
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 622
"13C chemical shifts" 462
"15N chemical shifts" 112
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_title
;
?
;
_Citation_status "in preparation"
_Citation_type journal
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Song Jikui . .
2 Zhao Qin . .
3 Tyler Robert C. .
4 "Loushin Newman" Carrie . .
5 Markley John L. .
stop_
_Journal_abbreviation ?
_Journal_volume ?
_Journal_issue ?
_Page_first ?
_Page_last ?
_Year ?
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name "Sorting nexin 22"
_Abbreviation_common "Sorting nexin 22"
loop_
_Mol_system_component_name
_Mol_label
"sorting nexin 22" $sorting_nexin_22
stop_
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state "all free"
save_
########################
# Monomeric polymers #
########################
save_sorting_nexin_22
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common "sorting nexin 22"
_Mol_thiol_state "all free"
##############################
# Polymer residue sequence #
##############################
_Residue_count 128
_Mol_residue_sequence
;
GHHHHHHLELEVHIPSVGPE
AEGPRQSPEKSHMVFRVEVL
CSGRRHTVPRRYSEFHALHK
RIKKLYKVPDFPSKRLPNWR
TRGLEQRRQGLEAYIQGILY
LNQEVPKELLEFLRLRHFPT
DPKASNWG
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 HIS 3 HIS 4 HIS 5 HIS
6 HIS 7 HIS 8 LEU 9 GLU 10 LEU
11 GLU 12 VAL 13 HIS 14 ILE 15 PRO
16 SER 17 VAL 18 GLY 19 PRO 20 GLU
21 ALA 22 GLU 23 GLY 24 PRO 25 ARG
26 GLN 27 SER 28 PRO 29 GLU 30 LYS
31 SER 32 HIS 33 MET 34 VAL 35 PHE
36 ARG 37 VAL 38 GLU 39 VAL 40 LEU
41 CYS 42 SER 43 GLY 44 ARG 45 ARG
46 HIS 47 THR 48 VAL 49 PRO 50 ARG
51 ARG 52 TYR 53 SER 54 GLU 55 PHE
56 HIS 57 ALA 58 LEU 59 HIS 60 LYS
61 ARG 62 ILE 63 LYS 64 LYS 65 LEU
66 TYR 67 LYS 68 VAL 69 PRO 70 ASP
71 PHE 72 PRO 73 SER 74 LYS 75 ARG
76 LEU 77 PRO 78 ASN 79 TRP 80 ARG
81 THR 82 ARG 83 GLY 84 LEU 85 GLU
86 GLN 87 ARG 88 ARG 89 GLN 90 GLY
91 LEU 92 GLU 93 ALA 94 TYR 95 ILE
96 GLN 97 GLY 98 ILE 99 LEU 100 TYR
101 LEU 102 ASN 103 GLN 104 GLU 105 VAL
106 PRO 107 LYS 108 GLU 109 LEU 110 LEU
111 GLU 112 PHE 113 LEU 114 ARG 115 LEU
116 ARG 117 HIS 118 PHE 119 PRO 120 THR
121 ASP 122 PRO 123 LYS 124 ALA 125 SER
126 ASN 127 TRP 128 GLY
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$sorting_nexin_22
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
$sorting_nexin_22
"cell free synthesis"
?
?
?
?
?
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$sorting_nexin_22 0.5 mM ?
Bis-Tris 10 mM ?
Arginine 50 mM ?
Glutamate 50 mM ?
DTT 10 mM ?
NaCl 100 mM ?
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_600MHz_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Inova
_Field_strength 600
save_
#############################
# NMR applied experiments #
#############################
save_NMR_applied_experiment
_Saveframe_category NMR_applied_experiment
_Experiment_name
;
1H,15N-HSQC
HNCACB
CBCACONH
HCCHTOCSY
HBACONH
CCONH
HCCONH
HNCO
HNCA
HNCOCA
;
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Saveframe_category sample_conditions
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.0 0.1 pH
temperature 298 0.1 K
pressure 1 0.1 atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_Saveframe_category chemical_shift_reference
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 internal direct ? ? ? 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 #
# #
# Index Value Definition #
# #
# 1 Unique (geminal atoms and geminal methyl #
# groups with identical chemical shifts #
# are assumed to be assigned to #
# stereospecific atoms) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups #
# 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) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_referencing
_Mol_system_component_name "sorting nexin 22"
loop_
_Atom_shift_assign_ID
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 7 HIS HA H 4.623 0.05 1
2 7 HIS HB2 H 3.137 0.05 1
3 7 HIS HB3 H 3.137 0.05 1
4 7 HIS C C 174.747 0.15 1
5 7 HIS CA C 56.189 0.15 1
6 7 HIS CB C 30.028 0.15 1
7 8 LEU H H 8.283 0.05 1
8 8 LEU HA H 4.249 0.05 1
9 8 LEU HB2 H 1.557 0.05 1
10 8 LEU C C 176.700 0.15 1
11 8 LEU CA C 55.498 0.15 1
12 8 LEU CB C 42.568 0.15 1
13 8 LEU N N 122.916 0.15 1
14 9 GLU H H 8.623 0.05 1
15 9 GLU HA H 4.311 0.05 1
16 9 GLU C C 174.811 0.15 1
17 9 GLU CA C 56.377 0.15 1
18 9 GLU CB C 29.557 0.15 1
19 9 GLU CG C 36.309 0.15 1
20 9 GLU N N 121.512 0.15 1
21 10 LEU H H 7.853 0.05 1
22 10 LEU HA H 5.225 0.05 1
23 10 LEU HB2 H 1.441 0.05 2
24 10 LEU HB3 H 1.582 0.05 2
25 10 LEU HD1 H 0.691 0.05 2
26 10 LEU HD2 H 0.770 0.05 2
27 10 LEU C C 174.637 0.15 1
28 10 LEU CA C 54.513 0.15 1
29 10 LEU CB C 45.187 0.15 1
30 10 LEU CD1 C 25.832 0.15 2
31 10 LEU CD2 C 25.000 0.15 2
32 10 LEU N N 123.592 0.15 1
33 11 GLU H H 8.894 0.05 1
34 11 GLU HA H 4.765 0.05 1
35 11 GLU HB2 H 2.012 0.05 1
36 11 GLU HB3 H 2.012 0.05 1
37 11 GLU HG2 H 2.253 0.05 2
38 11 GLU HG3 H 2.219 0.05 2
39 11 GLU C C 174.563 0.15 1
40 11 GLU CA C 55.047 0.15 1
41 11 GLU CB C 33.760 0.15 1
42 11 GLU CG C 36.310 0.15 1
43 11 GLU N N 124.055 0.15 1
44 12 VAL H H 8.607 0.05 1
45 12 VAL HA H 5.174 0.05 1
46 12 VAL HB H 1.716 0.05 1
47 12 VAL HG1 H 0.873 0.05 2
48 12 VAL HG2 H 0.843 0.05 2
49 12 VAL C C 173.573 0.15 1
50 12 VAL CA C 60.296 0.15 1
51 12 VAL CB C 35.689 0.15 1
52 12 VAL CG1 C 22.349 0.15 2
53 12 VAL CG2 C 22.184 0.15 2
54 12 VAL N N 120.878 0.15 1
55 13 HIS H H 8.982 0.05 1
56 13 HIS HA H 4.824 0.05 1
57 13 HIS HB2 H 3.314 0.05 2
58 13 HIS HB3 H 2.986 0.05 2
59 13 HIS HD2 H 6.628 0.05 4
60 13 HIS HE1 H 7.169 0.05 4
61 13 HIS C C 173.236 0.15 1
62 13 HIS CA C 54.906 0.15 1
63 13 HIS CB C 33.496 0.15 1
64 13 HIS N N 121.504 0.15 1
65 14 ILE H H 10.442 0.05 1
66 14 ILE HA H 5.458 0.05 1
67 14 ILE HB H 2.098 0.05 1
68 14 ILE HG12 H 1.289 0.05 2
69 14 ILE HG13 H 1.595 0.05 2
70 14 ILE HG2 H 1.082 0.05 1
71 14 ILE HD1 H 0.924 0.05 1
72 14 ILE CA C 58.386 0.15 1
73 14 ILE CB C 38.596 0.15 1
74 14 ILE CG2 C 19.727 0.15 1
75 14 ILE CD1 C 13.684 0.15 1
76 14 ILE N N 119.923 0.15 1
77 15 PRO HA H 4.560 0.05 1
78 15 PRO HB2 H 2.382 0.05 2
79 15 PRO HB3 H 2.023 0.05 2
80 15 PRO HG2 H 1.948 0.05 1
81 15 PRO HD2 H 4.546 0.05 2
82 15 PRO HD3 H 3.170 0.05 2
83 15 PRO C C 176.907 0.15 1
84 15 PRO CA C 64.342 0.15 1
85 15 PRO CB C 32.924 0.15 1
86 15 PRO CG C 27.118 0.15 1
87 15 PRO CD C 50.753 0.15 1
88 16 SER H H 7.331 0.05 1
89 16 SER HA H 4.822 0.05 1
90 16 SER HB2 H 3.840 0.05 1
91 16 SER HB3 H 3.840 0.05 1
92 16 SER C C 171.253 0.15 1
93 16 SER CA C 57.135 0.15 1
94 16 SER CB C 65.947 0.15 1
95 16 SER N N 107.745 0.15 1
96 17 VAL H H 8.350 0.05 1
97 17 VAL HA H 4.926 0.05 1
98 17 VAL HB H 1.714 0.05 1
99 17 VAL HG1 H 0.206 0.05 2
100 17 VAL HG2 H 0.687 0.05 2
101 17 VAL C C 173.692 0.15 1
102 17 VAL CA C 58.721 0.15 1
103 17 VAL CB C 34.420 0.15 1
104 17 VAL CG1 C 20.698 0.15 2
105 17 VAL CG2 C 19.841 0.15 2
106 17 VAL N N 118.680 0.15 1
107 18 GLY H H 8.332 0.05 1
108 18 GLY HA2 H 4.189 0.05 2
109 18 GLY HA3 H 4.011 0.05 2
110 18 GLY CA C 45.356 0.15 1
111 18 GLY N N 112.549 0.15 1
112 19 PRO HA H 4.757 0.05 1
113 19 PRO HB2 H 1.937 0.05 2
114 19 PRO HB3 H 2.198 0.05 2
115 19 PRO HG2 H 1.989 0.05 2
116 19 PRO HD2 H 3.476 0.05 2
117 19 PRO HD3 H 3.598 0.05 2
118 19 PRO C C 177.482 0.15 1
119 19 PRO CA C 62.848 0.15 1
120 19 PRO CB C 32.283 0.15 1
121 19 PRO CG C 27.202 0.15 1
122 19 PRO CD C 49.470 0.15 1
123 20 GLU H H 8.588 0.05 1
124 20 GLU HA H 4.147 0.05 1
125 20 GLU HB2 H 1.983 0.05 1
126 20 GLU HB3 H 1.983 0.05 1
127 20 GLU HG2 H 2.272 0.05 2
128 20 GLU C C 175.857 0.15 1
129 20 GLU CA C 57.150 0.15 1
130 20 GLU CB C 30.923 0.15 1
131 20 GLU CG C 36.540 0.15 1
132 20 GLU N N 122.087 0.15 1
133 21 ALA H H 8.352 0.05 1
134 21 ALA HA H 4.391 0.05 1
135 21 ALA HB H 1.374 0.05 1
136 21 ALA C C 174.910 0.15 1
137 21 ALA CA C 52.166 0.15 1
138 21 ALA CB C 19.915 0.15 1
139 21 ALA N N 124.593 0.15 1
140 22 GLU H H 8.398 0.05 1
141 22 GLU HA H 4.331 0.05 1
142 22 GLU HB2 H 1.932 0.05 2
143 22 GLU HB3 H 2.055 0.05 2
144 22 GLU HG2 H 2.257 0.05 2
145 22 GLU C C 176.389 0.15 1
146 22 GLU CA C 56.316 0.15 1
147 22 GLU CB C 30.713 0.15 1
148 22 GLU CG C 36.360 0.15 1
149 22 GLU N N 120.159 0.15 1
150 23 GLY H H 8.246 0.05 1
151 23 GLY HA2 H 4.162 0.05 2
152 23 GLY HA3 H 4.061 0.05 2
153 23 GLY CA C 44.801 0.15 1
154 23 GLY N N 110.080 0.15 1
155 24 PRO HA H 4.417 0.05 1
156 24 PRO HB2 H 1.944 0.05 2
157 24 PRO HB3 H 2.273 0.05 2
158 24 PRO HG2 H 2.006 0.05 2
159 24 PRO HD2 H 3.615 0.05 2
160 24 PRO C C 177.135 0.15 1
161 24 PRO CA C 63.520 0.15 1
162 24 PRO CB C 32.124 0.15 1
163 24 PRO CG C 27.254 0.15 1
164 24 PRO CD C 49.965 0.15 1
165 25 ARG H H 8.409 0.05 1
166 25 ARG HA H 4.298 0.05 1
167 25 ARG HB2 H 1.785 0.05 2
168 25 ARG HD2 H 3.182 0.05 2
169 25 ARG C C 176.217 0.15 1
170 25 ARG CA C 56.237 0.15 1
171 25 ARG CB C 30.467 0.15 1
172 25 ARG CG C 27.092 0.15 1
173 25 ARG CD C 43.305 0.15 1
174 25 ARG N N 120.147 0.15 1
175 26 GLN H H 8.278 0.05 1
176 26 GLN HA H 4.336 0.05 1
177 26 GLN HB2 H 1.949 0.05 2
178 26 GLN HB3 H 2.087 0.05 2
179 26 GLN HG2 H 2.326 0.05 2
180 26 GLN HE21 H 6.828 0.05 2
181 26 GLN HE22 H 7.546 0.05 2
182 26 GLN C C 175.566 0.15 1
183 26 GLN CA C 55.788 0.15 1
184 26 GLN CB C 29.714 0.15 1
185 26 GLN CG C 33.827 0.15 1
186 26 GLN N N 120.460 0.15 1
187 26 GLN NE2 N 112.540 0.15 1
188 27 SER H H 8.298 0.05 1
189 27 SER HB2 H 3.842 0.05 2
190 27 SER CA C 56.156 0.15 1
191 27 SER CB C 63.813 0.15 1
192 27 SER N N 117.382 0.15 1
193 28 PRO HA H 4.366 0.05 1
194 28 PRO HB2 H 1.956 0.05 2
195 28 PRO HB3 H 2.281 0.05 2
196 28 PRO HG2 H 2.320 0.05 2
197 28 PRO HD2 H 3.791 0.05 2
198 28 PRO C C 177.555 0.15 1
199 28 PRO CA C 64.486 0.15 1
200 28 PRO CB C 31.892 0.15 1
201 28 PRO CG C 27.510 0.15 1
202 28 PRO CD C 50.749 0.15 1
203 29 GLU H H 8.582 0.05 1
204 29 GLU HA H 4.218 0.05 1
205 29 GLU HB2 H 1.939 0.05 2
206 29 GLU HB3 H 2.041 0.05 2
207 29 GLU HG2 H 2.262 0.05 2
208 29 GLU CA C 57.261 0.15 1
209 29 GLU CB C 29.633 0.15 1
210 29 GLU CG C 36.362 0.15 1
211 29 GLU N N 118.309 0.15 1
212 30 LYS H H 7.955 0.05 1
213 30 LYS HA H 4.328 0.05 1
214 30 LYS HB2 H 1.722 0.05 2
215 30 LYS HB3 H 1.835 0.05 2
216 30 LYS HG2 H 1.397 0.05 2
217 30 LYS HD2 H 1.668 0.05 2
218 30 LYS C C 176.222 0.15 1
219 30 LYS CA C 56.247 0.15 1
220 30 LYS CB C 32.720 0.15 1
221 30 LYS CG C 25.057 0.15 1
222 30 LYS CD C 28.940 0.15 1
223 30 LYS CE C 42.214 0.15 1
224 30 LYS N N 120.129 0.15 1
225 31 SER H H 7.883 0.05 1
226 31 SER HA H 4.458 0.05 1
227 31 SER HB2 H 3.844 0.05 2
228 31 SER C C 174.129 0.15 1
229 31 SER CA C 58.477 0.15 1
230 31 SER CB C 64.042 0.15 1
231 31 SER N N 115.366 0.15 1
232 32 HIS H H 8.485 0.05 1
233 32 HIS HA H 4.450 0.05 1
234 32 HIS HB2 H 3.191 0.05 2
235 32 HIS HB3 H 3.045 0.05 2
236 32 HIS HD2 H 7.150 0.05 4
237 32 HIS CA C 56.009 0.15 1
238 32 HIS CB C 31.122 0.15 1
239 32 HIS N N 121.500 0.15 1
240 33 MET H H 8.392 0.05 1
241 33 MET HA H 4.601 0.05 1
242 33 MET HG2 H 2.416 0.05 2
243 33 MET HG3 H 1.422 0.05 2
244 33 MET HE H 1.897 0.05 1
245 33 MET C C 175.842 0.15 1
246 33 MET CA C 54.533 0.15 1
247 33 MET CB C 32.868 0.15 1
248 33 MET CG C 32.613 0.15 1
249 33 MET CE C 17.666 0.15 1
250 33 MET N N 120.204 0.15 1
251 34 VAL H H 8.938 0.05 1
252 34 VAL HA H 4.430 0.05 1
253 34 VAL HB H 1.862 0.05 1
254 34 VAL HG1 H 0.864 0.05 2
255 34 VAL HG2 H 0.865 0.05 2
256 34 VAL C C 174.149 0.15 1
257 34 VAL CA C 60.703 0.15 1
258 34 VAL CB C 34.319 0.15 1
259 34 VAL CG1 C 19.882 0.15 2
260 34 VAL CG2 C 22.584 0.15 2
261 34 VAL N N 118.512 0.15 1
262 35 PHE H H 9.242 0.05 1
263 35 PHE HA H 4.439 0.05 1
264 35 PHE HB2 H 3.010 0.05 2
265 35 PHE HB3 H 3.549 0.05 2
266 35 PHE HD1 H 7.198 0.05 4
267 35 PHE HD2 H 7.198 0.05 4
268 35 PHE HE1 H 7.373 0.05 4
269 35 PHE HE2 H 7.373 0.05 4
270 35 PHE C C 174.831 0.15 1
271 35 PHE CA C 57.754 0.15 1
272 35 PHE CB C 38.959 0.15 1
273 35 PHE N N 124.912 0.15 1
274 36 ARG H H 8.475 0.05 1
275 36 ARG HA H 4.135 0.05 1
276 36 ARG HB2 H 1.456 0.05 2
277 36 ARG HB3 H 1.575 0.05 2
278 36 ARG HG2 H 1.882 0.05 2
279 36 ARG HD2 H 3.052 0.05 2
280 36 ARG C C 172.865 0.15 1
281 36 ARG CA C 56.895 0.15 1
282 36 ARG CB C 28.962 0.15 1
283 36 ARG CD C 43.388 0.15 1
284 36 ARG N N 125.680 0.15 1
285 37 VAL H H 8.066 0.05 1
286 37 VAL HA H 4.292 0.05 1
287 37 VAL HB H 2.587 0.05 1
288 37 VAL HG1 H 1.129 0.05 2
289 37 VAL HG2 H 0.830 0.05 2
290 37 VAL C C 174.595 0.15 1
291 37 VAL CA C 62.727 0.15 1
292 37 VAL CB C 31.102 0.15 1
293 37 VAL CG1 C 21.939 0.15 2
294 37 VAL CG2 C 22.175 0.15 2
295 37 VAL N N 125.403 0.15 1
296 38 GLU H H 9.532 0.05 1
297 38 GLU HA H 4.895 0.05 1
298 38 GLU HB2 H 1.728 0.05 2
299 38 GLU HB3 H 1.920 0.05 2
300 38 GLU HG2 H 2.040 0.05 2
301 38 GLU C C 174.509 0.15 1
302 38 GLU CA C 55.650 0.15 1
303 38 GLU CB C 32.214 0.15 1
304 38 GLU CG C 36.971 0.15 1
305 38 GLU N N 129.885 0.15 1
306 39 VAL H H 9.035 0.05 1
307 39 VAL HA H 4.446 0.05 1
308 39 VAL HB H 1.293 0.05 1
309 39 VAL HG1 H 0.870 0.05 2
310 39 VAL HG2 H 0.839 0.05 2
311 39 VAL C C 173.661 0.15 1
312 39 VAL CA C 61.258 0.15 1
313 39 VAL CB C 33.533 0.15 1
314 39 VAL CG1 C 22.545 0.15 2
315 39 VAL CG2 C 22.273 0.15 2
316 39 VAL N N 127.941 0.15 1
317 40 LEU H H 8.843 0.05 1
318 40 LEU HA H 5.130 0.05 1
319 40 LEU HB2 H 1.461 0.05 2
320 40 LEU HB3 H 1.791 0.05 2
321 40 LEU HG H 1.481 0.05 1
322 40 LEU HD1 H 0.808 0.05 2
323 40 LEU HD2 H 0.714 0.05 2
324 40 LEU C C 175.581 0.15 1
325 40 LEU CA C 53.702 0.15 1
326 40 LEU CB C 43.989 0.15 1
327 40 LEU CG C 27.647 0.15 1
328 40 LEU CD1 C 25.528 0.15 2
329 40 LEU CD2 C 23.676 0.15 2
330 40 LEU N N 128.413 0.15 1
331 41 CYS H H 8.959 0.05 1
332 41 CYS HA H 5.174 0.05 1
333 41 CYS HB2 H 2.901 0.05 2
334 41 CYS HB3 H 2.589 0.05 2
335 41 CYS C C 175.043 0.15 1
336 41 CYS CA C 57.483 0.15 1
337 41 CYS CB C 28.472 0.15 1
338 41 CYS N N 124.738 0.15 1
339 42 SER H H 9.527 0.05 1
340 42 SER HA H 4.149 0.05 1
341 42 SER HB2 H 3.944 0.05 1
342 42 SER HB3 H 3.944 0.05 1
343 42 SER C C 175.014 0.15 1
344 42 SER CA C 59.058 0.15 1
345 42 SER CB C 62.287 0.15 1
346 42 SER N N 125.889 0.15 1
347 43 GLY H H 8.685 0.05 1
348 43 GLY HA2 H 3.594 0.05 2
349 43 GLY HA3 H 4.210 0.05 2
350 43 GLY C C 173.664 0.15 1
351 43 GLY CA C 45.404 0.15 1
352 43 GLY N N 104.633 0.15 1
353 44 ARG H H 7.926 0.05 1
354 44 ARG HA H 4.678 0.05 1
355 44 ARG HB2 H 1.910 0.05 2
356 44 ARG HG2 H 1.685 0.05 2
357 44 ARG HG3 H 1.606 0.05 2
358 44 ARG HD2 H 3.196 0.05 2
359 44 ARG C C 175.261 0.15 1
360 44 ARG CA C 55.011 0.15 1
361 44 ARG CB C 32.138 0.15 1
362 44 ARG CG C 27.370 0.15 1
363 44 ARG CD C 43.555 0.15 1
364 44 ARG N N 121.239 0.15 1
365 45 ARG H H 8.775 0.05 1
366 45 ARG HA H 5.770 0.05 1
367 45 ARG HB2 H 1.749 0.05 2
368 45 ARG HB3 H 1.634 0.05 2
369 45 ARG HG2 H 1.489 0.05 2
370 45 ARG HG3 H 1.431 0.05 2
371 45 ARG HD2 H 3.071 0.05 2
372 45 ARG HD3 H 3.138 0.05 2
373 45 ARG C C 176.064 0.15 1
374 45 ARG CA C 54.683 0.15 1
375 45 ARG CB C 33.748 0.15 1
376 45 ARG CG C 27.977 0.15 1
377 45 ARG CD C 43.456 0.15 1
378 45 ARG N N 125.948 0.15 1
379 46 HIS H H 8.912 0.05 1
380 46 HIS HA H 4.927 0.05 1
381 46 HIS HB2 H 3.177 0.05 1
382 46 HIS HB3 H 3.177 0.05 1
383 46 HIS HD2 H 6.629 0.05 4
384 46 HIS C C 172.634 0.15 1
385 46 HIS CA C 56.480 0.15 1
386 46 HIS CB C 33.608 0.15 1
387 46 HIS N N 121.825 0.15 1
388 47 THR H H 8.532 0.05 1
389 47 THR HA H 5.472 0.05 1
390 47 THR HB H 3.851 0.05 1
391 47 THR HG2 H 1.011 0.05 1
392 47 THR C C 174.442 0.15 1
393 47 THR CA C 61.093 0.15 1
394 47 THR CB C 71.041 0.15 1
395 47 THR CG2 C 21.780 0.15 1
396 47 THR N N 115.450 0.15 1
397 48 VAL H H 9.695 0.05 1
398 48 VAL HA H 4.677 0.05 1
399 48 VAL HB H 1.946 0.05 1
400 48 VAL HG1 H 0.838 0.05 2
401 48 VAL HG2 H 0.824 0.05 2
402 48 VAL CA C 58.172 0.15 1
403 48 VAL CB C 34.990 0.15 1
404 48 VAL CG1 C 21.206 0.15 2
405 48 VAL CG2 C 20.772 0.15 2
406 48 VAL N N 126.721 0.15 1
407 49 PRO HA H 5.087 0.05 1
408 49 PRO HB2 H 2.089 0.05 2
409 49 PRO HB3 H 1.919 0.05 2
410 49 PRO HD2 H 3.783 0.05 2
411 49 PRO CA C 61.671 0.15 1
412 49 PRO CB C 31.923 0.15 1
413 49 PRO CG C 27.484 0.15 1
414 49 PRO CD C 50.774 0.15 1
415 50 ARG H H 9.125 0.05 1
416 50 ARG HA H 4.974 0.05 1
417 50 ARG HB2 H 1.730 0.05 2
418 50 ARG HB3 H 1.297 0.05 2
419 50 ARG HG2 H 1.144 0.05 2
420 50 ARG HD2 H 2.044 0.05 2
421 50 ARG HD3 H 3.392 0.05 2
422 50 ARG C C 176.187 0.15 1
423 50 ARG CA C 53.015 0.15 1
424 50 ARG CB C 36.553 0.15 1
425 50 ARG CD C 43.860 0.15 1
426 50 ARG N N 124.189 0.15 1
427 51 ARG H H 10.105 0.05 1
428 51 ARG HA H 5.196 0.05 1
429 51 ARG HB2 H 2.000 0.05 2
430 51 ARG HB3 H 2.605 0.05 2
431 51 ARG HG2 H 1.943 0.05 2
432 51 ARG HD2 H 3.161 0.05 2
433 51 ARG C C 178.865 0.15 1
434 51 ARG CA C 55.961 0.15 1
435 51 ARG CB C 32.539 0.15 1
436 51 ARG CG C 28.188 0.15 1
437 51 ARG CD C 43.760 0.15 1
438 51 ARG N N 124.521 0.15 1
439 52 TYR H H 10.397 0.05 1
440 52 TYR HA H 4.360 0.05 1
441 52 TYR HB2 H 3.464 0.05 2
442 52 TYR HB3 H 3.492 0.05 2
443 52 TYR HD1 H 7.008 0.05 4
444 52 TYR HD2 H 7.008 0.05 4
445 52 TYR C C 178.143 0.15 1
446 52 TYR CA C 63.538 0.15 1
447 52 TYR CB C 38.784 0.15 1
448 52 TYR N N 124.772 0.15 1
449 53 SER H H 9.231 0.05 1
450 53 SER HA H 4.175 0.05 1
451 53 SER C C 177.220 0.15 1
452 53 SER CA C 61.606 0.15 1
453 53 SER N N 113.262 0.15 1
454 54 GLU H H 7.807 0.05 1
455 54 GLU HA H 4.392 0.05 1
456 54 GLU HB2 H 2.309 0.05 2
457 54 GLU HB3 H 2.666 0.05 2
458 54 GLU HG2 H 2.436 0.05 2
459 54 GLU C C 180.361 0.15 1
460 54 GLU CA C 59.497 0.15 1
461 54 GLU CB C 30.708 0.15 1
462 54 GLU N N 121.949 0.15 1
463 55 PHE H H 8.133 0.05 1
464 55 PHE HA H 4.007 0.05 1
465 55 PHE HB2 H 2.821 0.05 2
466 55 PHE HB3 H 3.498 0.05 2
467 55 PHE HD1 H 7.461 0.05 4
468 55 PHE HD2 H 7.461 0.05 4
469 55 PHE HE1 H 6.557 0.05 4
470 55 PHE HE2 H 6.557 0.05 4
471 55 PHE C C 176.531 0.15 1
472 55 PHE CA C 61.848 0.15 1
473 55 PHE CB C 38.847 0.15 1
474 55 PHE N N 119.998 0.15 1
475 56 HIS H H 7.907 0.05 1
476 56 HIS HA H 3.324 0.05 1
477 56 HIS HB2 H 2.968 0.05 2
478 56 HIS HB3 H 2.445 0.05 2
479 56 HIS HD2 H 6.269 0.05 4
480 56 HIS C C 176.748 0.15 1
481 56 HIS CA C 58.770 0.15 1
482 56 HIS CB C 30.404 0.15 1
483 56 HIS N N 119.173 0.15 1
484 57 ALA H H 7.962 0.05 1
485 57 ALA HA H 3.865 0.05 1
486 57 ALA HB H 1.504 0.05 1
487 57 ALA C C 180.075 0.15 1
488 57 ALA CA C 54.996 0.15 1
489 57 ALA CB C 18.226 0.15 1
490 57 ALA N N 120.094 0.15 1
491 58 LEU H H 7.295 0.05 1
492 58 LEU HA H 3.994 0.05 1
493 58 LEU HB2 H 1.179 0.05 2
494 58 LEU HB3 H 1.935 0.05 2
495 58 LEU HG H 1.302 0.05 1
496 58 LEU HD1 H 0.569 0.05 2
497 58 LEU HD2 H -0.000 0.05 2
498 58 LEU C C 177.428 0.15 1
499 58 LEU CA C 58.342 0.15 1
500 58 LEU CB C 40.851 0.15 1
501 58 LEU CG C 26.810 0.15 1
502 58 LEU CD1 C 23.524 0.15 1
503 58 LEU CD2 C 24.885 0.15 1
504 58 LEU N N 119.404 0.15 1
505 59 HIS H H 7.805 0.05 1
506 59 HIS HA H 4.286 0.05 1
507 59 HIS HB2 H 2.577 0.05 1
508 59 HIS HB3 H 2.577 0.05 1
509 59 HIS HD2 H 6.561 0.05 4
510 59 HIS C C 177.001 0.15 1
511 59 HIS CA C 60.141 0.15 1
512 59 HIS CB C 31.072 0.15 1
513 59 HIS N N 119.040 0.15 1
514 60 LYS H H 7.715 0.05 1
515 60 LYS HA H 3.456 0.05 1
516 60 LYS HB2 H 1.688 0.05 2
517 60 LYS HB3 H 1.652 0.05 2
518 60 LYS HG2 H 1.330 0.05 2
519 60 LYS HG3 H 1.258 0.05 2
520 60 LYS HD2 H 1.456 0.05 2
521 60 LYS HE2 H 2.628 0.05 2
522 60 LYS C C 178.464 0.15 1
523 60 LYS CA C 59.629 0.15 1
524 60 LYS CB C 32.354 0.15 1
525 60 LYS CG C 25.375 0.15 1
526 60 LYS CD C 29.171 0.15 1
527 60 LYS CE C 41.630 0.15 1
528 60 LYS N N 114.225 0.15 1
529 61 ARG H H 7.486 0.05 1
530 61 ARG HA H 4.202 0.05 1
531 61 ARG HB2 H 1.967 0.05 1
532 61 ARG HB3 H 1.967 0.05 1
533 61 ARG HG2 H 1.668 0.05 2
534 61 ARG HG3 H 1.815 0.05 2
535 61 ARG HD2 H 3.172 0.05 2
536 61 ARG C C 178.995 0.15 1
537 61 ARG CA C 58.387 0.15 1
538 61 ARG CB C 31.216 0.15 1
539 61 ARG CG C 27.577 0.15 1
540 61 ARG CD C 43.787 0.15 1
541 61 ARG N N 115.929 0.15 1
542 62 ILE H H 8.066 0.05 1
543 62 ILE HA H 4.491 0.05 1
544 62 ILE HB H 2.150 0.05 1
545 62 ILE HG12 H 1.258 0.05 2
546 62 ILE HG13 H 1.669 0.05 2
547 62 ILE HG2 H 0.854 0.05 1
548 62 ILE HD1 H 0.707 0.05 1
549 62 ILE C C 177.838 0.15 1
550 62 ILE CA C 63.399 0.15 1
551 62 ILE CB C 39.699 0.15 1
552 62 ILE CG2 C 18.033 0.15 1
553 62 ILE CD1 C 14.204 0.15 1
554 62 ILE N N 111.456 0.15 1
555 63 LYS H H 8.158 0.05 1
556 63 LYS HA H 4.136 0.05 1
557 63 LYS HB2 H 1.239 0.05 2
558 63 LYS HB3 H 1.659 0.05 2
559 63 LYS HG2 H 1.026 0.05 2
560 63 LYS HG3 H 1.380 0.05 2
561 63 LYS HD2 H 1.284 0.05 2
562 63 LYS HE2 H 2.923 0.05 2
563 63 LYS C C 176.358 0.15 1
564 63 LYS CA C 58.753 0.15 1
565 63 LYS CB C 30.825 0.15 1
566 63 LYS CG C 23.265 0.15 1
567 63 LYS CD C 29.273 0.15 1
568 63 LYS CE C 41.914 0.15 1
569 63 LYS N N 120.800 0.15 1
570 64 LYS H H 7.687 0.05 1
571 64 LYS HA H 4.301 0.05 1
572 64 LYS HB2 H 1.703 0.05 2
573 64 LYS HB3 H 1.879 0.05 2
574 64 LYS HG2 H 1.395 0.05 2
575 64 LYS HD2 H 1.657 0.05 2
576 64 LYS C C 177.084 0.15 1
577 64 LYS CA C 57.237 0.15 1
578 64 LYS CB C 32.502 0.15 1
579 64 LYS CG C 25.131 0.15 1
580 64 LYS CD C 28.972 0.15 1
581 64 LYS CE C 41.945 0.15 1
582 64 LYS N N 116.548 0.15 1
583 65 LEU H H 7.476 0.05 1
584 65 LEU HA H 4.219 0.05 1
585 65 LEU HB2 H 1.344 0.05 2
586 65 LEU HB3 H 0.839 0.05 2
587 65 LEU HD1 H 0.730 0.05 2
588 65 LEU HD2 H 0.857 0.05 2
589 65 LEU C C 175.886 0.15 1
590 65 LEU CA C 55.542 0.15 1
591 65 LEU CB C 45.493 0.15 1
592 65 LEU CD1 C 22.723 0.15 1
593 65 LEU CD2 C 25.447 0.15 1
594 65 LEU N N 118.000 0.15 1
595 66 TYR H H 7.672 0.05 1
596 66 TYR HA H 4.762 0.05 1
597 66 TYR HB2 H 3.160 0.05 2
598 66 TYR HB3 H 2.341 0.05 2
599 66 TYR HD1 H 7.179 0.05 4
600 66 TYR HD2 H 7.179 0.05 4
601 66 TYR HE1 H 6.842 0.05 4
602 66 TYR HE2 H 6.842 0.05 4
603 66 TYR HH H 12.093 0.05 1
604 66 TYR C C 174.199 0.15 1
605 66 TYR CA C 56.013 0.15 1
606 66 TYR CB C 40.380 0.15 1
607 66 TYR N N 116.805 0.15 1
608 67 LYS H H 8.547 0.05 1
609 67 LYS HA H 4.436 0.05 1
610 67 LYS HB2 H 1.721 0.05 2
611 67 LYS HG2 H 1.524 0.05 2
612 67 LYS HD2 H 1.743 0.05 2
613 67 LYS HE2 H 3.047 0.05 2
614 67 LYS C C 175.727 0.15 1
615 67 LYS CA C 56.598 0.15 1
616 67 LYS CB C 32.743 0.15 1
617 67 LYS CG C 25.116 0.15 1
618 67 LYS CD C 28.990 0.15 1
619 67 LYS CE C 42.361 0.15 1
620 67 LYS N N 120.929 0.15 1
621 68 VAL H H 8.168 0.05 1
622 68 VAL HA H 4.869 0.05 1
623 68 VAL HB H 2.319 0.05 1
624 68 VAL HG1 H 1.119 0.05 2
625 68 VAL HG2 H 0.945 0.05 2
626 68 VAL CA C 57.389 0.15 1
627 68 VAL CB C 34.017 0.15 1
628 68 VAL CG1 C 19.429 0.15 2
629 68 VAL CG2 C 22.430 0.15 2
630 68 VAL N N 116.467 0.15 1
631 69 PRO HA H 4.674 0.05 1
632 69 PRO HB2 H 2.425 0.05 2
633 69 PRO HB3 H 2.113 0.05 2
634 69 PRO HG2 H 2.292 0.05 2
635 69 PRO HD2 H 3.204 0.05 2
636 69 PRO C C 178.013 0.15 1
637 69 PRO CA C 61.443 0.15 1
638 69 PRO CB C 32.231 0.15 1
639 69 PRO CG C 28.000 0.15 1
640 69 PRO CD C 50.987 0.15 1
641 70 ASP H H 8.167 0.05 1
642 70 ASP HA H 4.531 0.05 1
643 70 ASP HB2 H 2.486 0.05 1
644 70 ASP HB3 H 2.486 0.05 1
645 70 ASP C C 175.660 0.15 1
646 70 ASP CA C 55.148 0.15 1
647 70 ASP CB C 40.876 0.15 1
648 70 ASP N N 116.671 0.15 1
649 71 PHE H H 8.387 0.05 1
650 71 PHE HA H 4.076 0.05 1
651 71 PHE HB2 H 2.186 0.05 2
652 71 PHE HB3 H 1.369 0.05 2
653 71 PHE HD1 H 5.980 0.05 4
654 71 PHE HD2 H 5.980 0.05 4
655 71 PHE HE1 H 6.943 0.05 4
656 71 PHE HE2 H 6.943 0.05 4
657 71 PHE CA C 55.672 0.15 1
658 71 PHE CB C 39.155 0.15 1
659 71 PHE N N 126.533 0.15 1
660 72 PRO HA H 4.156 0.05 1
661 72 PRO HB2 H 1.694 0.05 2
662 72 PRO HB3 H 1.401 0.05 2
663 72 PRO HG2 H 0.966 0.05 2
664 72 PRO HG3 H 1.203 0.05 2
665 72 PRO HD2 H 2.906 0.05 2
666 72 PRO HD3 H 1.363 0.05 2
667 72 PRO CA C 63.079 0.15 1
668 72 PRO CB C 32.107 0.15 1
669 72 PRO CG C 27.251 0.15 1
670 72 PRO CD C 49.487 0.15 1
671 73 SER H H 8.468 0.05 1
672 73 SER HB2 H 3.975 0.05 2
673 73 SER CA C 56.133 0.15 1
674 73 SER CB C 63.991 0.15 1
675 73 SER N N 121.533 0.15 1
676 74 LYS HA H 4.574 0.05 1
677 74 LYS HB2 H 1.906 0.05 2
678 74 LYS HE2 H 2.881 0.05 2
679 74 LYS CA C 55.659 0.15 1
680 74 LYS CB C 30.550 0.15 1
681 75 ARG H H 7.962 0.05 1
682 75 ARG HA H 4.162 0.05 1
683 75 ARG HB2 H 1.552 0.05 2
684 75 ARG HB3 H 1.614 0.05 2
685 75 ARG HD2 H 3.060 0.05 2
686 75 ARG CA C 56.123 0.15 1
687 75 ARG CB C 31.179 0.15 1
688 75 ARG CD C 43.370 0.15 1
689 75 ARG N N 121.665 0.15 1
690 76 LEU H H 8.071 0.05 1
691 76 LEU HA H 4.618 0.05 1
692 76 LEU HB2 H 1.553 0.05 2
693 76 LEU HD1 H 0.836 0.05 2
694 76 LEU HD2 H 0.828 0.05 2
695 76 LEU CA C 52.764 0.15 1
696 76 LEU CB C 41.918 0.15 1
697 76 LEU CD2 C 23.201 0.15 2
698 76 LEU N N 124.196 0.15 1
699 77 PRO HA H 4.393 0.05 1
700 77 PRO HG2 H 1.527 0.05 2
701 77 PRO HD2 H 3.632 0.05 2
702 77 PRO HD3 H 3.798 0.05 2
703 77 PRO CA C 63.746 0.15 1
704 77 PRO CG C 27.778 0.15 1
705 77 PRO CD C 50.629 0.15 1
706 78 ASN H H 8.379 0.05 1
707 78 ASN HA H 4.586 0.05 1
708 78 ASN HB2 H 2.844 0.05 1
709 78 ASN HB3 H 2.844 0.05 1
710 78 ASN HD21 H 7.580 0.05 2
711 78 ASN HD22 H 6.928 0.05 2
712 78 ASN C C 175.648 0.15 1
713 78 ASN CA C 53.591 0.15 1
714 78 ASN CB C 37.826 0.15 1
715 78 ASN N N 115.292 0.15 1
716 78 ASN ND2 N 113.066 0.15 1
717 79 TRP H H 7.900 0.05 1
718 79 TRP HA H 4.326 0.05 1
719 79 TRP HB2 H 3.362 0.05 2
720 79 TRP HD1 H 7.267 0.05 4
721 79 TRP HE1 H 10.140 0.05 4
722 79 TRP HE3 H 7.442 0.05 4
723 79 TRP HZ2 H 7.122 0.05 4
724 79 TRP CA C 58.825 0.15 1
725 79 TRP CB C 29.090 0.15 1
726 79 TRP N N 119.525 0.15 1
727 79 TRP NE1 N 129.630 0.15 1
728 80 ARG H H 8.060 0.05 1
729 80 ARG HA H 3.913 0.05 1
730 80 ARG HB2 H 1.614 0.05 2
731 80 ARG HB3 H 1.731 0.05 2
732 80 ARG HG2 H 1.215 0.05 2
733 80 ARG HD2 H 3.064 0.05 2
734 80 ARG C C 177.024 0.15 1
735 80 ARG CA C 58.292 0.15 1
736 80 ARG CB C 30.146 0.15 1
737 80 ARG CG C 27.358 0.15 1
738 80 ARG CD C 43.261 0.15 1
739 80 ARG N N 118.864 0.15 1
740 81 THR H H 7.725 0.05 1
741 81 THR HA H 4.297 0.05 1
742 81 THR HG2 H 1.164 0.05 1
743 81 THR CA C 62.481 0.15 1
744 81 THR CG2 C 22.049 0.15 1
745 81 THR N N 109.863 0.15 1
746 82 ARG HA H 4.341 0.05 1
747 82 ARG HB2 H 1.664 0.05 2
748 82 ARG HB3 H 1.815 0.05 2
749 82 ARG HD2 H 3.149 0.05 2
750 82 ARG C C 177.261 0.15 1
751 82 ARG CA C 56.846 0.15 1
752 82 ARG CB C 30.288 0.15 1
753 82 ARG CD C 43.219 0.15 1
754 83 GLY H H 8.321 0.05 1
755 83 GLY HA2 H 3.957 0.05 2
756 83 GLY C C 175.185 0.15 1
757 83 GLY CA C 46.297 0.15 1
758 83 GLY N N 109.146 0.15 1
759 84 LEU H H 8.303 0.05 1
760 84 LEU HA H 4.018 0.05 1
761 84 LEU HB2 H 1.652 0.05 1
762 84 LEU HB3 H 1.652 0.05 1
763 84 LEU HD1 H 0.873 0.05 2
764 84 LEU HD2 H 0.831 0.05 2
765 84 LEU C C 178.552 0.15 1
766 84 LEU CA C 58.236 0.15 1
767 84 LEU CB C 41.837 0.15 1
768 84 LEU CD1 C 24.656 0.15 2
769 84 LEU CD2 C 24.405 0.15 2
770 84 LEU N N 122.662 0.15 1
771 85 GLU H H 8.233 0.05 1
772 85 GLU HA H 4.371 0.05 1
773 85 GLU HB2 H 2.115 0.05 2
774 85 GLU HB3 H 1.924 0.05 2
775 85 GLU HG2 H 2.221 0.05 2
776 85 GLU C C 178.555 0.15 1
777 85 GLU CA C 58.377 0.15 1
778 85 GLU CB C 28.675 0.15 1
779 85 GLU CG C 35.065 0.15 1
780 85 GLU N N 119.781 0.15 1
781 86 GLN H H 7.877 0.05 1
782 86 GLN HA H 4.100 0.05 1
783 86 GLN HB2 H 2.142 0.05 2
784 86 GLN HB3 H 1.992 0.05 2
785 86 GLN HG2 H 2.416 0.05 2
786 86 GLN HE21 H 6.848 0.05 2
787 86 GLN HE22 H 7.518 0.05 2
788 86 GLN C C 179.557 0.15 1
789 86 GLN CA C 58.955 0.15 1
790 86 GLN CB C 28.191 0.15 1
791 86 GLN CG C 34.689 0.15 1
792 86 GLN N N 118.042 0.15 1
793 87 ARG H H 8.169 0.05 1
794 87 ARG HA H 3.975 0.05 1
795 87 ARG HB2 H 1.615 0.05 2
796 87 ARG HG2 H 1.864 0.05 2
797 87 ARG HD2 H 2.763 0.05 2
798 87 ARG C C 177.051 0.15 1
799 87 ARG CA C 59.006 0.15 1
800 87 ARG CB C 30.383 0.15 1
801 87 ARG CD C 43.636 0.15 1
802 87 ARG N N 121.381 0.15 1
803 88 ARG H H 8.593 0.05 1
804 88 ARG HA H 3.726 0.05 1
805 88 ARG HB2 H 1.546 0.05 2
806 88 ARG C C 177.520 0.15 1
807 88 ARG CA C 60.751 0.15 1
808 88 ARG CB C 30.153 0.15 1
809 88 ARG N N 120.863 0.15 1
810 89 GLN H H 8.355 0.05 1
811 89 GLN HA H 3.887 0.05 1
812 89 GLN HB2 H 2.138 0.05 2
813 89 GLN HG2 H 2.610 0.05 2
814 89 GLN HG3 H 2.410 0.05 2
815 89 GLN HE21 H 7.662 0.05 2
816 89 GLN HE22 H 6.827 0.05 2
817 89 GLN C C 179.499 0.15 1
818 89 GLN CA C 59.603 0.15 1
819 89 GLN CB C 28.464 0.15 1
820 89 GLN CG C 34.428 0.15 1
821 89 GLN N N 116.860 0.15 1
822 89 GLN NE2 N 111.893 0.15 1
823 90 GLY H H 8.406 0.05 1
824 90 GLY HA2 H 3.672 0.05 2
825 90 GLY HA3 H 3.871 0.05 2
826 90 GLY C C 177.033 0.15 1
827 90 GLY CA C 46.813 0.15 1
828 90 GLY N N 107.679 0.15 1
829 91 LEU H H 8.504 0.05 1
830 91 LEU HA H 3.784 0.05 1
831 91 LEU HB2 H 1.253 0.05 2
832 91 LEU HB3 H 0.362 0.05 2
833 91 LEU HG H 1.240 0.05 1
834 91 LEU HD1 H -0.108 0.05 2
835 91 LEU HD2 H -0.842 0.05 2
836 91 LEU C C 178.003 0.15 1
837 91 LEU CA C 57.354 0.15 1
838 91 LEU CB C 40.359 0.15 1
839 91 LEU CG C 25.552 0.15 1
840 91 LEU CD1 C 21.441 0.15 2
841 91 LEU CD2 C 23.734 0.15 2
842 91 LEU N N 123.959 0.15 1
843 92 GLU H H 8.324 0.05 1
844 92 GLU HA H 3.732 0.05 1
845 92 GLU HB2 H 2.365 0.05 2
846 92 GLU HG2 H 2.102 0.05 2
847 92 GLU HG3 H 2.177 0.05 2
848 92 GLU C C 177.272 0.15 1
849 92 GLU CA C 60.651 0.15 1
850 92 GLU CB C 30.843 0.15 1
851 92 GLU CG C 38.424 0.15 1
852 92 GLU N N 121.991 0.15 1
853 93 ALA H H 8.126 0.05 1
854 93 ALA HA H 4.160 0.05 1
855 93 ALA HB H 1.541 0.05 1
856 93 ALA C C 180.818 0.15 1
857 93 ALA CA C 54.828 0.15 1
858 93 ALA CB C 18.032 0.15 1
859 93 ALA N N 120.066 0.15 1
860 94 TYR H H 7.916 0.05 1
861 94 TYR HA H 4.139 0.05 1
862 94 TYR HB2 H 3.002 0.05 2
863 94 TYR HB3 H 3.209 0.05 2
864 94 TYR HD1 H 6.962 0.05 4
865 94 TYR HD2 H 6.962 0.05 4
866 94 TYR C C 175.895 0.15 1
867 94 TYR CA C 61.915 0.15 1
868 94 TYR CB C 38.740 0.15 1
869 94 TYR N N 121.179 0.15 1
870 95 ILE H H 7.983 0.05 1
871 95 ILE HA H 3.614 0.05 1
872 95 ILE HB H 2.088 0.05 1
873 95 ILE HG12 H 1.682 0.05 2
874 95 ILE HG13 H 2.038 0.05 2
875 95 ILE HG2 H 0.997 0.05 1
876 95 ILE HD1 H 0.887 0.05 1
877 95 ILE C C 174.678 0.15 1
878 95 ILE CA C 63.461 0.15 1
879 95 ILE CB C 36.625 0.15 1
880 95 ILE CG1 C 27.942 0.15 1
881 95 ILE CG2 C 18.328 0.15 1
882 95 ILE CD1 C 11.471 0.15 1
883 95 ILE N N 116.397 0.15 1
884 96 GLN H H 8.175 0.05 1
885 96 GLN HA H 3.763 0.05 1
886 96 GLN HB2 H 1.898 0.05 2
887 96 GLN HG2 H 2.563 0.05 2
888 96 GLN HE21 H 7.551 0.05 2
889 96 GLN HE22 H 6.762 0.05 2
890 96 GLN C C 179.042 0.15 1
891 96 GLN CA C 59.270 0.15 1
892 96 GLN CB C 27.696 0.15 1
893 96 GLN CG C 33.927 0.15 1
894 96 GLN N N 116.631 0.15 1
895 96 GLN NE2 N 109.120 0.15 1
896 97 GLY H H 8.222 0.05 1
897 97 GLY HA2 H 3.661 0.05 2
898 97 GLY HA3 H 3.806 0.05 2
899 97 GLY C C 175.449 0.15 1
900 97 GLY CA C 46.917 0.15 1
901 97 GLY N N 107.315 0.15 1
902 98 ILE H H 7.630 0.05 1
903 98 ILE HA H 3.399 0.05 1
904 98 ILE HB H 1.797 0.05 1
905 98 ILE HG12 H 1.615 0.05 2
906 98 ILE HG13 H 0.596 0.05 2
907 98 ILE HG2 H 0.654 0.05 1
908 98 ILE HD1 H 0.608 0.05 1
909 98 ILE C C 178.683 0.15 1
910 98 ILE CA C 66.402 0.15 1
911 98 ILE CB C 38.037 0.15 1
912 98 ILE CG1 C 28.202 0.15 1
913 98 ILE CG2 C 18.153 0.15 1
914 98 ILE CD1 C 14.828 0.15 1
915 98 ILE N N 120.644 0.15 1
916 99 LEU H H 7.076 0.05 1
917 99 LEU HA H 4.133 0.05 1
918 99 LEU HB2 H 1.994 0.05 2
919 99 LEU HB3 H 1.444 0.05 2
920 99 LEU HD1 H 0.774 0.05 2
921 99 LEU HD2 H 0.669 0.05 2
922 99 LEU C C 178.128 0.15 1
923 99 LEU CA C 57.129 0.15 1
924 99 LEU CB C 41.108 0.15 1
925 99 LEU CD2 C 24.533 0.15 2
926 99 LEU N N 116.844 0.15 1
927 100 TYR H H 7.890 0.05 1
928 100 TYR HA H 4.550 0.05 1
929 100 TYR HB2 H 3.169 0.05 2
930 100 TYR HB3 H 3.029 0.05 2
931 100 TYR HD1 H 7.017 0.05 4
932 100 TYR HD2 H 7.017 0.05 4
933 100 TYR C C 178.210 0.15 1
934 100 TYR CA C 59.452 0.15 1
935 100 TYR CB C 38.786 0.15 1
936 100 TYR N N 116.427 0.15 1
937 101 LEU H H 8.041 0.05 1
938 101 LEU HA H 4.158 0.05 1
939 101 LEU HB2 H 1.412 0.05 2
940 101 LEU HB3 H 1.732 0.05 2
941 101 LEU HG H 2.130 0.05 1
942 101 LEU HD1 H 0.552 0.05 2
943 101 LEU HD2 H 0.872 0.05 2
944 101 LEU C C 176.808 0.15 1
945 101 LEU CA C 56.156 0.15 1
946 101 LEU CB C 44.307 0.15 1
947 101 LEU CD1 C 24.917 0.15 2
948 101 LEU CD2 C 22.259 0.15 2
949 101 LEU N N 116.493 0.15 1
950 102 ASN H H 7.146 0.05 1
951 102 ASN HA H 5.056 0.05 1
952 102 ASN HB2 H 2.654 0.05 2
953 102 ASN HB3 H 2.789 0.05 2
954 102 ASN CA C 52.704 0.15 1
955 102 ASN CB C 42.424 0.15 1
956 102 ASN N N 114.922 0.15 1
957 103 GLN H H 8.477 0.05 1
958 103 GLN HA H 3.866 0.05 1
959 103 GLN HB2 H 1.989 0.05 2
960 103 GLN HB3 H 2.039 0.05 2
961 103 GLN HG2 H 2.342 0.05 2
962 103 GLN C C 176.110 0.15 1
963 103 GLN CA C 58.451 0.15 1
964 103 GLN CB C 28.896 0.15 1
965 103 GLN CG C 34.056 0.15 1
966 103 GLN N N 120.252 0.15 1
967 104 GLU H H 7.930 0.05 1
968 104 GLU HA H 4.591 0.05 1
969 104 GLU HB2 H 1.888 0.05 2
970 104 GLU HB3 H 1.984 0.05 2
971 104 GLU HG2 H 2.198 0.05 2
972 104 GLU C C 175.397 0.15 1
973 104 GLU CA C 54.058 0.15 1
974 104 GLU CB C 31.272 0.15 1
975 104 GLU CG C 36.175 0.15 1
976 104 GLU N N 117.295 0.15 1
977 105 VAL H H 8.546 0.05 1
978 105 VAL HA H 3.823 0.05 1
979 105 VAL HB H 1.791 0.05 1
980 105 VAL HG1 H 0.730 0.05 2
981 105 VAL HG2 H 0.679 0.05 2
982 105 VAL CA C 60.706 0.15 1
983 105 VAL CB C 32.126 0.15 1
984 105 VAL CG1 C 21.576 0.15 2
985 105 VAL CG2 C 21.284 0.15 2
986 105 VAL N N 124.511 0.15 1
987 106 PRO HA H 3.997 0.05 1
988 106 PRO HB2 H 1.278 0.05 2
989 106 PRO HB3 H 1.574 0.05 2
990 106 PRO HG2 H 1.132 0.05 2
991 106 PRO HD2 H 3.000 0.05 2
992 106 PRO HD3 H 3.890 0.05 2
993 106 PRO C C 178.240 0.15 1
994 106 PRO CA C 62.961 0.15 1
995 106 PRO CB C 32.321 0.15 1
996 106 PRO CG C 26.855 0.15 1
997 106 PRO CD C 50.491 0.15 1
998 107 LYS H H 9.122 0.05 1
999 107 LYS HA H 3.813 0.05 1
1000 107 LYS HB2 H 1.757 0.05 2
1001 107 LYS HB3 H 1.854 0.05 2
1002 107 LYS HG2 H 1.426 0.05 2
1003 107 LYS HD2 H 1.617 0.05 2
1004 107 LYS HE2 H 2.965 0.05 2
1005 107 LYS C C 178.563 0.15 1
1006 107 LYS CA C 60.085 0.15 1
1007 107 LYS CB C 31.632 0.15 1
1008 107 LYS CG C 24.692 0.15 1
1009 107 LYS CD C 29.135 0.15 1
1010 107 LYS N N 129.017 0.15 1
1011 108 GLU H H 10.370 0.05 1
1012 108 GLU HA H 3.991 0.05 1
1013 108 GLU HB2 H 1.705 0.05 2
1014 108 GLU HG2 H 2.347 0.05 2
1015 108 GLU C C 180.366 0.15 1
1016 108 GLU CA C 60.337 0.15 1
1017 108 GLU CB C 29.178 0.15 1
1018 108 GLU CG C 37.296 0.15 1
1019 108 GLU N N 118.335 0.15 1
1020 109 LEU H H 7.393 0.05 1
1021 109 LEU HA H 4.220 0.05 1
1022 109 LEU HB2 H 0.983 0.05 2
1023 109 LEU HB3 H 1.957 0.05 2
1024 109 LEU HD1 H 0.870 0.05 2
1025 109 LEU HD2 H 0.727 0.05 2
1026 109 LEU C C 177.378 0.15 1
1027 109 LEU CA C 56.618 0.15 1
1028 109 LEU CB C 41.898 0.15 1
1029 109 LEU CD1 C 23.914 0.15 2
1030 109 LEU CD2 C 26.205 0.15 2
1031 109 LEU N N 118.285 0.15 1
1032 110 LEU H H 7.641 0.05 1
1033 110 LEU HA H 3.796 0.05 1
1034 110 LEU HB2 H 1.410 0.05 2
1035 110 LEU HB3 H 2.026 0.05 2
1036 110 LEU HD1 H 0.564 0.05 2
1037 110 LEU HD2 H 0.793 0.05 2
1038 110 LEU C C 179.103 0.15 1
1039 110 LEU CA C 59.046 0.15 1
1040 110 LEU CB C 40.228 0.15 1
1041 110 LEU CD1 C 23.240 0.15 2
1042 110 LEU CD2 C 25.776 0.15 2
1043 110 LEU N N 120.162 0.15 1
1044 111 GLU H H 7.916 0.05 1
1045 111 GLU HA H 4.080 0.05 1
1046 111 GLU HB2 H 2.035 0.05 1
1047 111 GLU HB3 H 2.035 0.05 1
1048 111 GLU HG2 H 2.261 0.05 2
1049 111 GLU C C 179.967 0.15 1
1050 111 GLU CA C 59.243 0.15 1
1051 111 GLU CB C 29.576 0.15 1
1052 111 GLU CG C 36.305 0.15 1
1053 111 GLU N N 117.360 0.15 1
1054 112 PHE H H 7.712 0.05 1
1055 112 PHE HA H 4.224 0.05 1
1056 112 PHE HB2 H 3.279 0.05 1
1057 112 PHE HB3 H 3.279 0.05 1
1058 112 PHE HD1 H 6.997 0.05 4
1059 112 PHE HD2 H 6.997 0.05 4
1060 112 PHE C C 177.180 0.15 1
1061 112 PHE CA C 61.407 0.15 1
1062 112 PHE CB C 40.172 0.15 1
1063 112 PHE N N 123.042 0.15 1
1064 113 LEU H H 8.056 0.05 1
1065 113 LEU HA H 4.147 0.05 1
1066 113 LEU HB2 H 1.774 0.05 1
1067 113 LEU HB3 H 1.774 0.05 1
1068 113 LEU HD1 H 0.741 0.05 2
1069 113 LEU C C 173.717 0.15 1
1070 113 LEU CA C 54.093 0.15 1
1071 113 LEU CB C 41.517 0.15 1
1072 113 LEU CD1 C 26.036 0.15 2
1073 113 LEU N N 115.595 0.15 1
1074 114 ARG H H 7.902 0.05 1
1075 114 ARG HA H 3.817 0.05 1
1076 114 ARG C C 174.566 0.15 1
1077 114 ARG CA C 57.233 0.15 1
1078 114 ARG CB C 27.788 0.15 1
1079 114 ARG N N 116.021 0.15 1
1080 115 LEU H H 8.160 0.05 1
1081 115 LEU HA H 4.462 0.05 1
1082 115 LEU HB2 H 1.501 0.05 2
1083 115 LEU HD1 H 0.894 0.05 2
1084 115 LEU HD2 H 0.848 0.05 2
1085 115 LEU C C 176.374 0.15 1
1086 115 LEU CA C 53.965 0.15 1
1087 115 LEU CB C 44.077 0.15 1
1088 115 LEU CD1 C 24.178 0.15 1
1089 115 LEU N N 118.089 0.15 1
1090 116 ARG H H 8.066 0.05 1
1091 116 ARG HA H 4.172 0.05 1
1092 116 ARG HB2 H 1.592 0.05 2
1093 116 ARG CA C 55.961 0.15 1
1094 116 ARG CB C 31.379 0.15 1
1095 116 ARG N N 120.852 0.15 1
1096 117 HIS H H 7.928 0.05 1
1097 117 HIS HA H 4.557 0.05 1
1098 117 HIS HB2 H 2.968 0.05 1
1099 117 HIS HB3 H 2.968 0.05 1
1100 117 HIS HD2 H 6.883 0.05 4
1101 117 HIS CA C 55.937 0.15 1
1102 117 HIS CB C 30.875 0.15 1
1103 118 PHE H H 8.183 0.05 1
1104 118 PHE HA H 4.730 0.05 1
1105 118 PHE HB2 H 3.028 0.05 2
1106 118 PHE HB3 H 2.827 0.05 2
1107 118 PHE HD1 H 7.187 0.05 4
1108 118 PHE HD2 H 7.187 0.05 4
1109 118 PHE CA C 55.716 0.15 1
1110 118 PHE CB C 39.263 0.15 1
1111 118 PHE N N 123.480 0.15 1
1112 119 PRO HA H 4.398 0.05 1
1113 119 PRO HB2 H 1.894 0.05 2
1114 119 PRO HB3 H 2.210 0.05 2
1115 119 PRO HD2 H 3.318 0.05 2
1116 119 PRO HD3 H 3.533 0.05 2
1117 119 PRO C C 176.666 0.15 1
1118 119 PRO CA C 63.377 0.15 1
1119 119 PRO CB C 32.059 0.15 1
1120 119 PRO CG C 27.316 0.15 1
1121 119 PRO CD C 50.521 0.15 1
1122 120 THR H H 8.054 0.05 1
1123 120 THR HA H 4.273 0.05 1
1124 120 THR HB H 4.277 0.05 1
1125 120 THR HG2 H 1.180 0.05 1
1126 120 THR C C 174.154 0.15 1
1127 120 THR CA C 61.893 0.15 1
1128 120 THR CB C 69.736 0.15 1
1129 120 THR CG2 C 21.774 0.15 1
1130 120 THR N N 113.088 0.15 1
1131 121 ASP H H 8.209 0.05 1
1132 121 ASP HA H 4.876 0.05 1
1133 121 ASP HB2 H 2.780 0.05 2
1134 121 ASP HB3 H 2.575 0.05 2
1135 121 ASP CA C 52.126 0.15 1
1136 121 ASP CB C 41.553 0.15 1
1137 121 ASP N N 123.630 0.15 1
1138 122 PRO HA H 4.363 0.05 1
1139 122 PRO HB2 H 1.950 0.05 2
1140 122 PRO HB3 H 2.213 0.05 2
1141 122 PRO HG2 H 1.997 0.05 2
1142 122 PRO HD2 H 3.829 0.05 2
1143 122 PRO C C 177.344 0.15 1
1144 122 PRO CA C 63.913 0.15 1
1145 122 PRO CB C 32.116 0.15 1
1146 122 PRO CG C 27.303 0.15 1
1147 122 PRO CD C 50.908 0.15 1
1148 123 LYS H H 8.344 0.05 1
1149 123 LYS HA H 4.244 0.05 1
1150 123 LYS HB2 H 1.812 0.05 2
1151 123 LYS HG2 H 1.391 0.05 2
1152 123 LYS HD2 H 1.668 0.05 2
1153 123 LYS HE2 H 2.973 0.05 2
1154 123 LYS C C 176.637 0.15 1
1155 123 LYS CA C 56.359 0.15 1
1156 123 LYS CB C 32.367 0.15 1
1157 123 LYS CG C 24.950 0.15 1
1158 123 LYS CD C 29.066 0.15 1
1159 123 LYS CE C 42.222 0.15 1
1160 123 LYS N N 119.110 0.15 1
1161 124 ALA H H 7.929 0.05 1
1162 124 ALA HA H 4.248 0.05 1
1163 124 ALA HB H 1.378 0.05 1
1164 124 ALA C C 177.648 0.15 1
1165 124 ALA CA C 52.618 0.15 1
1166 124 ALA CB C 19.379 0.15 1
1167 124 ALA N N 123.825 0.15 1
1168 125 SER H H 8.134 0.05 1
1169 125 SER HA H 4.341 0.05 1
1170 125 SER HB2 H 3.741 0.05 2
1171 125 SER HB3 H 3.724 0.05 2
1172 125 SER C C 174.172 0.15 1
1173 125 SER CA C 58.391 0.15 1
1174 125 SER CB C 63.748 0.15 1
1175 125 SER N N 114.454 0.15 1
1176 126 ASN H H 8.242 0.05 1
1177 126 ASN HA H 4.657 0.05 1
1178 126 ASN HB2 H 2.642 0.05 1
1179 126 ASN HB3 H 2.642 0.05 1
1180 126 ASN C C 174.624 0.15 1
1181 126 ASN CA C 53.292 0.15 1
1182 126 ASN CB C 38.797 0.15 1
1183 126 ASN N N 120.102 0.15 1
1184 127 TRP H H 8.051 0.05 1
1185 127 TRP HA H 4.694 0.05 1
1186 127 TRP HB2 H 3.196 0.05 2
1187 127 TRP HB3 H 3.327 0.05 2
1188 127 TRP C C 175.479 0.15 1
1189 127 TRP CA C 57.096 0.15 1
1190 127 TRP CB C 29.820 0.15 1
1191 127 TRP N N 121.198 0.15 1
1192 128 GLY H H 7.852 0.05 1
1193 128 GLY HA2 H 3.719 0.05 2
1194 128 GLY HA3 H 3.646 0.05 2
1195 128 GLY CA C 46.279 0.15 1
1196 128 GLY N N 116.290 0.15 1
stop_
loop_
_Atom_shift_assign_ID_ambiguity
67,68
254
290,291,292,293
419
485,486
509,510,511,512
521
557
655,656,657,658
713,714,715,716
784,785,786,787
940,941
1019,1020
1162,1163
1210
1217,1218
stop_
save_