NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
22399 |
2job   |
15622 | cing | 1-original | 3 | STAR | chemical shift |
#
# INSTRUCTIONS
# 1) Replace the @ - signs with appropriate values.
# 2) Text comments concerning the assignments can be
# supplied in the full deposition
# 3) Feel free to add or delete rows to the table as needed
# The row numbers ( *.ID values )
# will be re-assigned to sequential values by BMRB.
#
#
# author residue sequence: EAYVQGWEAVAAAVASKIVGLWRNEKTELLGHECKFTVKPYLKRFQVYYKGRMWCPGWTAIRGEASTRSQSGVAGKTAKDFVRKAFQKGLISQQEANQWLSS
# residue sequence for the table: EAYVQGWEAVAAAVASKIVGLWRNEKTELLGHECKFTVKPYLKRFQVYYKGRMWCPGWTAIRGEASTRSQSGVAGKTAKDFVRKAFQKGLISQQEANQWLSS
#
###################################################################
# 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 (e.g. Asp HB2 and HB3 #
# protons, Leu CD1 and CD2 carbons, or #
# Leu HD1 and HD2 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 a 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 #
# #
###################################################################
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Details
#
# Entity Comp Atom Assign. Atom
# Assembly index Comp Atom Atom isot. Val fig. of Ambig.
#ID ID ID ID ID type num Val err merit code Occup. Details
#------------------------------------------------------------------------------
#
1 . 1 GLU H H 1 @ @ . 1 . .
2 . 1 GLU HA H 1 @ @ . 1 . .
3 . 1 GLU HB2 H 1 @ @ . 2 . .
4 . 1 GLU HB3 H 1 @ @ . 2 . .
5 . 1 GLU HG2 H 1 @ @ . 2 . .
6 . 1 GLU HG3 H 1 @ @ . 2 . .
7 . 1 GLU HE2 H 1 @ @ . 1 . .
8 . 1 GLU N N 15 @ @ . 1 . .
9 . 2 ALA H H 1 7.643 0.001 . 1 . .
10 . 2 ALA HA H 1 4.231 0.001 . 1 . .
11 . 2 ALA MB H 1 1.180 0.001 . 1 . .
12 . 2 ALA N N 15 @ @ . 1 . .
13 . 3 TYR H H 1 7.888 0.001 . 1 . .
14 . 3 TYR HA H 1 @ @ . 1 . .
15 . 3 TYR HB2 H 1 3.185 0.001 . 2 . .
16 . 3 TYR HB3 H 1 @ @ . 2 . .
17 . 3 TYR HD1 H 1 7.088 0.001 . 3 . .
18 . 3 TYR HD2 H 1 @ @ . 3 . .
19 . 3 TYR HE1 H 1 6.865 0.001 . 3 . .
20 . 3 TYR HE2 H 1 @ @ . 3 . .
21 . 3 TYR HH H 1 @ @ . 1 . .
22 . 3 TYR N N 15 @ @ . 1 . .
23 . 4 VAL H H 1 @ @ . 1 . .
24 . 4 VAL HA H 1 @ @ . 1 . .
25 . 4 VAL HB H 1 @ @ . 1 . .
26 . 4 VAL MG1 H 1 @ @ . 2 . .
27 . 4 VAL MG2 H 1 @ @ . 2 . .
28 . 4 VAL N N 15 @ @ . 1 . .
29 . 5 GLN H H 1 @ @ . 1 . .
30 . 5 GLN HA H 1 @ @ . 1 . .
31 . 5 GLN HB2 H 1 @ @ . 2 . .
32 . 5 GLN HB3 H 1 @ @ . 2 . .
33 . 5 GLN HG2 H 1 @ @ . 2 . .
34 . 5 GLN HG3 H 1 @ @ . 2 . .
35 . 5 GLN HE21 H 1 @ @ . 2 . .
36 . 5 GLN HE22 H 1 @ @ . 2 . .
37 . 5 GLN N N 15 @ @ . 1 . .
38 . 5 GLN NE2 N 15 @ @ . 1 . .
39 . 6 GLY H H 1 8.608 0.001 . 1 . .
40 . 6 GLY HA2 H 1 4.132 0.001 . 2 . .
41 . 6 GLY HA3 H 1 3.962 0.001 . 2 . .
42 . 6 GLY N N 15 @ . 1 . .
43 . 7 TRP H H 1 7.780 0.001 . 1 . .
44 . 7 TRP HA H 1 4.348 0.001 . 1 . .
45 . 7 TRP HB2 H 1 2.997 0.001 . 2 . .
46 . 7 TRP HB3 H 1 @ . 2 . .
47 . 7 TRP HD1 H 1 7.226 0.001 . 1 . .
48 . 7 TRP HE1 H 1 10.058 0.001 . 1 . .
49 . 7 TRP HE3 H 1 7.037 0.001 . 1 . .
50 . 7 TRP HZ2 H 1 7.427 0.001 . 1 . .
51 . 7 TRP HZ3 H 1 6.845 0.001 . 1 . .
52 . 7 TRP HH2 H 1 7.130 0.001 . 1 . .
53 . 7 TRP N N 15 118.57 0.01 . 1 . .
54 . 7 TRP NE1 N 15 129.67 0.01 . 1 . .
55 . 8 GLU H H 1 8.097 0.001 . 1 . .
56 . 8 GLU HA H 1 3.651 0.001 . 1 . .
57 . 8 GLU HB2 H 1 1.816 0.001 . 2 . .
58 . 8 GLU HB3 H 1 1.789 0.001 . 2 . .
59 . 8 GLU HG2 H 1 @ @ . 2 . .
60 . 8 GLU HG3 H 1 @ @ . 2 . .
61 . 8 GLU HE2 H 1 @ @ . 1 . .
62 . 8 GLU N N 15 121.23 0.01 . 1 . .
63 . 9 ALA H H 1 7.952 0.001 . 1 . .
64 . 9 ALA HA H 1 4.194 0.001 . 1 . .
65 . 9 ALA MB H 1 1.490 0.001 . 1 . .
66 . 9 ALA N N 15 121.97 0.01 . 1 . .
67 . 10 VAL H H 1 7.768 0.001 . 1 . .
68 . 10 VAL HA H 1 3.993 0.001 . 1 . .
69 . 10 VAL HB H 1 2.240 0.001 . 1 . .
70 . 10 VAL MG1 H 1 1.150 0.001 . 2 . .
71 . 10 VAL MG2 H 1 1.125 0.001 . 2 . .
72 . 10 VAL N N 15 119.65 0.01 . 1 . .
73 . 11 ALA H H 1 8.575 0.001 . 1 . .
74 . 11 ALA HA H 1 4.002 0.001 . 1 . .
75 . 11 ALA MB H 1 1.447 0.001 . 1 . .
76 . 11 ALA N N 15 122.60 0.001 . 1 . .
77 . 12 ALA H H 1 8.023 0.001 . 1 . .
78 . 12 ALA HA H 1 4.102 0.001 . 1 . .
79 . 12 ALA MB H 1 1.593 0.001 . 1 . .
80 . 12 ALA N N 15 119.30 0.01 . 1 . .
81 . 13 ALA H H 1 7.770 0.001 . 1 . .
82 . 13 ALA HA H 1 4.345 0.001 . 1 . .
83 . 13 ALA MB H 1 1.713 0.001 . 1 . .
84 . 13 ALA N N 15 123.09 0.001 . 1 . .
85 . 14 VAL H H 1 9.003 0.01 . 1 . .
86 . 14 VAL HA H 1 4.047 0.001 . 1 . .
87 . 14 VAL HB H 1 2.548 0.001 . 1 . .
88 . 14 VAL MG1 H 1 1.194 0.001 . 2 . .
89 . 14 VAL MG2 H 1 1.464 0.001 . 2 . .
90 . 14 VAL N N 15 121.16 0.01 . 1 . .
91 . 15 ALA H H 1 8.634 0.001 . 1 . .
92 . 15 ALA HA H 1 4.088 0.001 . 1 . .
93 . 15 ALA MB H 1 1.574 0.001 . 1 . .
94 . 15 ALA N N 15 120.97 0.01 . 1 . .
95 . 16 SER H H 1 8.050 0.001 . 1 . .
96 . 16 SER HA H 1 4.262 0.001 . 1 . .
97 . 16 SER HB2 H 1 4.094 0.001 . 2 . .
98 . 16 SER HB3 H 1 4.063 0.001 . 2 . .
99 . 16 SER HG H 1 @ @ . 1 . .
100 . 16 SER N N 15 112.07 0.01 . 1 . .
101 . 17 LYS H H 1 7.824 0.001 . 1 . .
102 . 17 LYS HA H 1 4.222 0.001 . 1 . .
103 . 17 LYS HB2 H 1 2.179 0.001 . 2 . .
104 . 17 LYS HB3 H 1 1.698 0.001 . 2 . .
105 . 17 LYS HG2 H 1 0.026 0.001 . 2 . .
106 . 17 LYS HG3 H 1 1.200 0.001 . 2 . .
107 . 17 LYS HD2 H 1 1.346 0.001 . 2 . .
108 . 17 LYS HD3 H 1 2.318 0.001 . 2 . .
109 . 17 LYS HE2 H 1 1.900 0.001 . 2 . .
110 . 17 LYS HE3 H 1 0.978 0.001 . 2 . .
111 . 17 LYS QZ H 1 @ @ . 1 . .
112 . 17 LYS N N 15 124.51 0.01 . 1 . .
113 . 17 LYS NZ N 15 @ @ . 1 . .
114 . 18 ILE H H 1 8.439 0.001 . 1 . .
115 . 18 ILE HA H 1 3.880 0.001 . 1 . .
116 . 18 ILE HB H 1 @ @ . 1 . .
117 . 18 ILE HG12 H 1 @ @ . 2 . .
118 . 18 ILE HG13 H 1 @ @ . 2 . .
119 . 18 ILE MG H 1 0.850 0.001 . 1 . .
120 . 18 ILE MD H 1 1.195 0.001 . 1 . .
121 . 18 ILE N N 15 119.08 0.01 . 1 . .
122 . 19 VAL H H 1 7.902 0.001 . 1 . .
123 . 19 VAL HA H 1 3.517 0.001 . 1 . .
124 . 19 VAL HB H 1 2.192 0.001 . 1 . .
125 . 19 VAL MG1 H 1 1.087 0.001 . 2 . .
126 . 19 VAL MG2 H 1 0.942 0.001 . 2 . .
127 . 19 VAL N N 15 119.15 0.01 . 1 . .
128 . 20 GLY H H 1 8.171 0.001 . 1 . .
129 . 20 GLY HA2 H 1 4.064 0.001 . 2 . .
130 . 20 GLY HA3 H 1 4.177 0.001 . 2 . .
131 . 20 GLY N N 15 109.01 0.01 . 1 . .
132 . 21 LEU H H 1 7.563 0.001 . 1 . .
133 . 21 LEU HA H 1 4.428 0.001 . 1 . .
134 . 21 LEU HB2 H 1 2.064 0.001 . 2 . .
135 . 21 LEU HB3 H 1 1.813 0.001 . 2 . .
136 . 21 LEU HG H 1 1.921 0.001 . 1 . .
137 . 21 LEU MD1 H 1 1.109 0.001 . 2 . .
138 . 21 LEU MD2 H 1 0.927 0.001 . 2 . .
139 . 21 LEU N N 15 120.46 0.01 . 1 . .
140 . 22 TRP H H 1 7.351 0.001 . 1 . .
141 . 22 TRP HA H 1 5.398 0.001 . 1 . .
142 . 22 TRP HB2 H 1 3.730 0.001 . 2 . .
143 . 22 TRP HB3 H 1 2.688 0.001 . 2 . .
144 . 22 TRP HD1 H 1 7.051 0.001 . 1 . .
145 . 22 TRP HE1 H 1 9.672 0.001 . 1 . .
146 . 22 TRP HE3 H 1 7.490 0.001 . 1 . .
147 . 22 TRP HZ2 H 1 7.440 0.001 . 1 . .
148 . 22 TRP HZ3 H 1 7.072 0.001 . 1 . .
149 . 22 TRP HH2 H 1 7.175 0.001 . 1 . .
150 . 22 TRP N N 15 122.25 0.01 . 1 . .
151 . 22 TRP NE1 N 15 127.52 0.01 . 1 . .
152 . 23 ARG H H 1 9.002 0.001 . 1 . .
153 . 23 ARG HA H 1 4.171 0.001 . 1 . .
154 . 23 ARG HB2 H 1 1.790 0.001 . 2 . .
155 . 23 ARG HB3 H 1 @ @ . 2 . .
156 . 23 ARG HG2 H 1 1.593 0.001 . 2 . .
157 . 23 ARG HG3 H 1 @ @ . 2 . .
158 . 23 ARG HD2 H 1 3.256 0.001 . 2 . .
159 . 23 ARG HD3 H 1 3.171 0.001 . 2 . .
160 . 23 ARG HE H 1 @ @ . 1 . .
161 . 23 ARG HH11 H 1 @ @ . 2 . .
162 . 23 ARG HH12 H 1 @ @ . 2 . .
163 . 23 ARG HH21 H 1 @ @ . 2 . .
164 . 23 ARG HH22 H 1 @ @ . 2 . .
165 . 23 ARG N N 15 129.78 0.01 . 1 . .
166 . 23 ARG NE N 15 @ @ . 1 . .
167 . 23 ARG NH1 N 15 @ @ . 2 . .
168 . 23 ARG NH2 N 15 @ @ . 2 . .
169 . 24 ASN H H 1 9.116 0.001 . 1 . .
170 . 24 ASN HA H 1 4.362 0.001 . 1 . .
171 . 24 ASN HB2 H 1 2.841 0.001 . 2 . .
172 . 24 ASN HB3 H 1 3.038 0.001 . 2 . .
173 . 24 ASN HD21 H 1 7.671 0.001 . 2 . .
174 . 24 ASN HD22 H 1 6.911 0.001 . 2 . .
175 . 24 ASN N N 15 @ @ . 1 . .
176 . 24 ASN ND2 N 15 113.32 0.01 . 1 . .
177 . 25 GLU H H 1 8.673 0.001 . 1 . .
178 . 25 GLU HA H 1 4.760 0.001 . 1 . .
179 . 25 GLU HB2 H 1 2.461 0.001 . 2 . .
180 . 25 GLU HB3 H 1 2.337 0.001 . 2 . .
181 . 25 GLU HG2 H 1 2.339 0.001 . 2 . .
182 . 25 GLU HG3 H 1 @ @ . 2 . .
183 . 25 GLU HE2 H 1 @ @ . 1 . .
184 . 25 GLU N N 15 109.99 0.01 . 1 . .
185 . 26 LYS H H 1 8.257 0.001 . 1 . .
186 . 26 LYS HA H 1 5.485 0.001 . 1 . .
187 . 26 LYS HB2 H 1 1.963 0.001 . 2 . .
188 . 26 LYS HB3 H 1 2.014 0.001 . 2 . .
189 . 26 LYS HG2 H 1 1.560 0.001 . 2 . .
190 . 26 LYS HG3 H 1 1.624 0.001 . 2 . .
191 . 26 LYS HD2 H 1 1.691 0.001 . 2 . .
192 . 26 LYS HD3 H 1 @ @ . 2 . .
193 . 26 LYS HE2 H 1 @ @ . 2 . .
194 . 26 LYS HE3 H 1 @ @ . 2 . .
195 . 26 LYS QZ H 1 @ @ . 1 . .
196 . 26 LYS N N 15 119.09 0.01 . 1 . .
197 . 26 LYS NZ N 15 @ @ . 1 . .
198 . 27 THR H H 1 8.791 0.001 . 1 . .
199 . 27 THR HA H 1 4.835 0.001 . 1 . .
200 . 27 THR HB H 1 4.081 0.001 . 1 . .
201 . 27 THR HG1 H 1 @ @ . 1 . .
202 . 27 THR MG H 1 0.898 0.001 . 1 . .
203 . 27 THR N N 15 115.27 0.01 . 1 . .
204 . 28 GLU H H 1 8.430 0.001 . 1 . .
205 . 28 GLU HA H 1 5.271 0.001 . 1 . .
206 . 28 GLU HB2 H 1 1.955 0.001 . 2 . .
207 . 28 GLU HB3 H 1 2.090 0.001 . 2 . .
208 . 28 GLU HG2 H 1 2.248 0.001 . 2 . .
209 . 28 GLU HG3 H 1 2.248 0.001 . 2 . .
210 . 28 GLU HE2 H 1 @ @ . 1 . .
211 . 28 GLU N N 15 125.52 0.01 . 1 . .
212 . 29 LEU H H 1 7.785 0.001 . 1 . .
213 . 29 LEU HA H 1 3.984 0.001 . 1 . .
214 . 29 LEU HB2 H 1 1.600 0.001 . 2 . .
215 . 29 LEU HB3 H 1 1.600 0.001 . 2 . .
216 . 29 LEU HG H 1 1.150 0.001 . 1 . .
217 . 29 LEU MD1 H 1 0.973 0.001 . 2 . .
218 . 29 LEU MD2 H 1 0.856 0.001 . 2 . .
219 . 29 LEU N N 15 118.35 0.01 . 1 . .
220 . 30 LEU H H 1 5.227 0.001 . 1 . .
221 . 30 LEU HA H 1 3.173 0.001 . 1 . .
222 . 30 LEU HB2 H 1 1.830 0.001 . 2 . .
223 . 30 LEU HB3 H 1 @ @ . 2 . .
224 . 30 LEU HG H 1 1.210 0.001 . 1 . .
225 . 30 LEU MD1 H 1 0.763 0.001 . 2 . .
226 . 30 LEU MD2 H 1 0.987 0.001 . 2 . .
227 . 30 LEU N N 15 @ @ . 1 . .
228 . 31 GLY H H 1 8.762 0.001 . 1 . .
229 . 31 GLY HA2 H 1 3.484 0.001 . 2 . .
230 . 31 GLY HA3 H 1 3.799 0.001 . 2 . .
231 . 31 GLY N N 15 104.31 0.01 . 1 . .
232 . 32 HIS H H 1 7.500 0.001 . 1 . .
233 . 32 HIS HA H 1 4.340 0.001 . 1 . .
234 . 32 HIS HB2 H 1 2.794 0.001 . 2 . .
235 . 32 HIS HB3 H 1 2.697 0.001 . 2 . .
236 . 32 HIS HD1 H 1 @ @ . 1 . .
237 . 32 HIS HD2 H 1 5.770 0.001 . 1 . .
238 . 32 HIS HE1 H 1 7.910 0.001 . 1 . .
239 . 32 HIS HE2 H 1 @ @ . 1 . .
240 . 32 HIS N N 15 119.19 0.01 . 1 . .
241 . 32 HIS ND1 N 15 @ @ . 1 . .
242 . 32 HIS NE2 N 15 @ @ . 1 . .
243 . 33 GLU H H 1 8.750 0.001 . 1 . .
244 . 33 GLU HA H 1 4.479 0.001 . 1 . .
245 . 33 GLU HB2 H 1 2.078 0.001 . 2 . .
246 . 33 GLU HB3 H 1 @ @ . 2 . .
247 . 33 GLU HG2 H 1 2.356 0.001 . 2 . .
248 . 33 GLU HG3 H 1 @ @ . 2 . .
249 . 33 GLU HE2 H 1 @ @ . 1 . .
250 . 33 GLU N N 15 123.03 0.01 . 1 . .
251 . 34 CYS H H 1 8.530 0.001 . 1 . .
252 . 34 CYS HA H 1 5.144 0.001 . 1 . .
253 . 34 CYS HB2 H 1 2.630 0.001 . 2 . .
254 . 34 CYS HB3 H 1 @ @ . 2 . .
255 . 34 CYS HG H 1 @ @ . 1 . .
256 . 34 CYS N N 15 126.34 0.01 . 1 . .
257 . 35 LYS H H 1 8.804 0.001 . 1 . .
258 . 35 LYS HA H 1 4.540 0.001 . 1 . .
259 . 35 LYS HB2 H 1 -0.379 0.001 . 2 . .
260 . 35 LYS HB3 H 1 0.643 0.001 . 2 . .
261 . 35 LYS HG2 H 1 1.056 0.001 . 2 . .
262 . 35 LYS HG3 H 1 @ @ . 2 . .
263 . 35 LYS HD2 H 1 1.577 0.001 . 2 . .
264 . 35 LYS HD3 H 1 @ @ . 2 . .
265 . 35 LYS HE2 H 1 @ @ . 2 . .
266 . 35 LYS HE3 H 1 @ @ . 2 . .
267 . 35 LYS QZ H 1 @ @ . 1 . .
268 . 35 LYS N N 15 123.36 0.01 . 1 . .
269 . 35 LYS NZ N 15 @ @ . 1 . .
270 . 36 PHE H H 1 7.735 0.001 . 1 . .
271 . 36 PHE HA H 1 5.535 0.001 . 1 . .
272 . 36 PHE HB2 H 1 2.802 0.001 . 2 . .
273 . 36 PHE HB3 H 1 2.243 0.001 . 2 . .
274 . 36 PHE HD1 H 1 6.285 0.001 . 3 . .
275 . 36 PHE HD2 H 1 6.285 0.001 . 3 . .
276 . 36 PHE HE1 H 1 7.257 0.001 . 3 . .
277 . 36 PHE HE2 H 1 7.257 0.001 . 3 . .
278 . 36 PHE HZ H 1 7.389 0.001 . 1 . .
279 . 36 PHE N N 15 124.21 0.01 . 1 . .
280 . 37 THR H H 1 9.268 0.001 . 1 . .
281 . 37 THR HA H 1 5.358 0.001 . 1 . .
282 . 37 THR HB H 1 4.438 0.001 . 1 . .
283 . 37 THR HG1 H 1 @ @ . 1 . .
284 . 37 THR MG H 1 1.465 0.001 . 1 . .
285 . 37 THR N N 15 117.57 0.01 . 1 . .
286 . 38 VAL H H 1 8.880 0.001 . 1 . .
287 . 38 VAL HA H 1 5.137 0.001 . 1 . .
288 . 38 VAL HB H 1 2.314 0.001 . 1 . .
289 . 38 VAL MG1 H 1 0.957 0.001 . 2 . .
290 . 38 VAL MG2 H 1 1.087 0.001 . 2 . .
291 . 38 VAL N N 15 121.60 0.01 . 1 . .
292 . 39 LYS H H 1 8.916 0.001 . 1 . .
293 . 39 LYS HA H 1 5.372 0.001 . 1 . .
294 . 39 LYS HB2 H 1 2.050 0.001 . 2 . .
295 . 39 LYS HB3 H 1 1.879 0.001 . 2 . .
296 . 39 LYS HG2 H 1 1.660 0.001 . 2 . .
297 . 39 LYS HG3 H 1 1.660 0.001 . 2 . .
298 . 39 LYS HD2 H 1 @ @ . 2 . .
299 . 39 LYS HD3 H 1 @ @ . 2 . .
300 . 39 LYS HE2 H 1 @ @ . 2 . .
301 . 39 LYS HE3 H 1 @ @ . 2 . .
302 . 39 LYS QZ H 1 @ @ . 1 . .
303 . 39 LYS N N 15 126.84 0.01 . 1 . .
304 . 39 LYS NZ N 15 @ @ . 1 . .
307 . 40 PRO HA H 1 5.196 0.001 . 1 . .
308 . 40 PRO HB2 H 1 1.940 0.001 . 2 . .
309 . 40 PRO HB3 H 1 2.062 0.001 . 2 . .
310 . 40 PRO HG2 H 1 2.208 0.001 . 2 . .
311 . 40 PRO HG3 H 1 @ @ . 2 . .
312 . 40 PRO HD2 H 1 4.074 0.001 . 2 . .
313 . 40 PRO HD3 H 1 3.952 0.001 . 2 . .
314 . 40 PRO N N 15 @ @ . 1 . .
315 . 41 TYR H H 1 9.193 0.001 . 1 . .
316 . 41 TYR HA H 1 4.704 0.001 . 1 . .
317 . 41 TYR HB2 H 1 3.010 0.001 . 2 . .
318 . 41 TYR HB3 H 1 2.790 0.001 . 2 . .
319 . 41 TYR HD1 H 1 6.920 0.001 . 3 . .
320 . 41 TYR HD2 H 1 6.920 0.001 . 3 . .
321 . 41 TYR HE1 H 1 6.472 0.001 . 3 . .
322 . 41 TYR HE2 H 1 6.472 0.001 . 3 . .
323 . 41 TYR HH H 1 @ @ . 1 . .
324 . 41 TYR N N 15 119.64 0.01 . 1 . .
325 . 42 LEU H H 1 8.293 0.001 . 1 . .
326 . 42 LEU HA H 1 4.940 0.001 . 1 . .
327 . 42 LEU HB2 H 1 1.584 0.001 . 2 . .
328 . 42 LEU HB3 H 1 1.357 0.001 . 2 . .
329 . 42 LEU HG H 1 1.478 0.001 . 1 . .
330 . 42 LEU MD1 H 1 0.722 0.001 . 2 . .
331 . 42 LEU MD2 H 1 0.825 0.001 . 2 . .
332 . 42 LEU N N 15 120.76 0.01 . 1 . .
333 . 43 LYS H H 1 8.862 0.001 . 1 . .
334 . 43 LYS HA H 1 4.360 0.001 . 1 . .
335 . 43 LYS HB2 H 1 1.343 0.001 . 2 . .
336 . 43 LYS HB3 H 1 1.608 0.001 . 2 . .
337 . 43 LYS HG2 H 1 1.231 0.001 . 2 . .
338 . 43 LYS HG3 H 1 @ @ . 2 . .
339 . 43 LYS HD2 H 1 @ @ . 2 . .
340 . 43 LYS HD3 H 1 @ @ . 2 . .
341 . 43 LYS HE2 H 1 @ @ . 2 . .
342 . 43 LYS HE3 H 1 @ @ . 2 . .
343 . 43 LYS QZ H 1 @ @ . 1 . .
344 . 43 LYS N N 15 125.07 0.01 . 1 . .
345 . 43 LYS NZ N 15 @ @ . 1 . .
346 . 44 ARG H H 1 9.116 0.001 . 1 . .
347 . 44 ARG HA H 1 3.495 0.001 . 1 . .
348 . 44 ARG HB2 H 1 1.890 0.001 . 2 . .
349 . 44 ARG HB3 H 1 1.980 0.001 . 2 . .
350 . 44 ARG HG2 H 1 1.533 0.001 . 2 . .
351 . 44 ARG HG3 H 1 @ @ . 2 . .
352 . 44 ARG HD2 H 1 3.197 0.001 . 2 . .
353 . 44 ARG HD3 H 1 @ @ . 2 . .
354 . 44 ARG HE H 1 @ @ . 1 . .
355 . 44 ARG HH11 H 1 @ @ . 2 . .
356 . 44 ARG HH12 H 1 @ @ . 2 . .
357 . 44 ARG HH21 H 1 @ @ . 2 . .
358 . 44 ARG HH22 H 1 @ @ . 2 . .
359 . 44 ARG N N 15 @ @ . 1 . .
360 . 44 ARG NE N 15 @ @ . 1 . .
361 . 44 ARG NH1 N 15 @ @ . 2 . .
362 . 44 ARG NH2 N 15 @ @ . 2 . .
363 . 45 PHE H H 1 8.268 0.001 . 1 . .
364 . 45 PHE HA H 1 4.220 0.001 . 1 . .
365 . 45 PHE HB2 H 1 3.313 0.001 . 2 . .
366 . 45 PHE HB3 H 1 3.490 0.001 . 2 . .
367 . 45 PHE HD1 H 1 7.228 0.001 . 3 . .
368 . 45 PHE HD2 H 1 7.228 0.001 . 3 . .
369 . 45 PHE HE1 H 1 7.380 0.001 . 3 . .
370 . 45 PHE HE2 H 1 7.380 0.001 . 3 . .
371 . 45 PHE HZ H 1 7.340 0.001 . 1 . .
372 . 45 PHE N N 15 @ @ . 1 . .
373 . 46 GLN H H 1 7.960 0.001 . 1 . .
374 . 46 GLN HA H 1 4.687 0.001 . 1 . .
375 . 46 GLN HB2 H 1 2.205 0.001 . 2 . .
376 . 46 GLN HB3 H 1 2.080 0.001 . 2 . .
377 . 46 GLN HG2 H 1 2.414 0.001 . 2 . .
378 . 46 GLN HG3 H 1 @ @ . 2 . .
379 . 46 GLN HE21 H 1 @ @ . 2 . .
380 . 46 GLN HE22 H 1 @ @ . 2 . .
381 . 46 GLN N N 15 120.20 0.01 . 1 . .
382 . 46 GLN NE2 N 15 @ @ . 1 . .
383 . 47 VAL H H 1 8.390 0.001 . 1 . .
384 . 47 VAL HA H 1 4.181 0.001 . 1 . .
385 . 47 VAL HB H 1 1.844 0.001 . 1 . .
386 . 47 VAL MG1 H 1 0.603 0.001 . 2 . .
387 . 47 VAL MG2 H 1 0.902 0.001 . 2 . .
388 . 47 VAL N N 15 124.23 0.01 . 1 . .
389 . 48 TYR H H 1 8.758 0.001 . 1 . .
390 . 48 TYR HA H 1 4.479 0.001 . 1 . .
391 . 48 TYR HB2 H 1 2.467 0.001 . 2 . .
392 . 48 TYR HB3 H 1 1.767 0.001 . 2 . .
393 . 48 TYR HD1 H 1 6.826 0.001 . 3 . .
394 . 48 TYR HD2 H 1 6.826 0.001 . 3 . .
395 . 48 TYR HE1 H 1 6.742 0.001 . 3 . .
396 . 48 TYR HE2 H 1 6.742 0.001 . 3 . .
397 . 48 TYR HH H 1 @ @ . 1 . .
398 . 48 TYR N N 15 128.70 0.01 . 1 . .
399 . 49 TYR H H 1 8.833 0.001 . 1 . .
400 . 49 TYR HA H 1 4.966 0.001 . 1 . .
401 . 49 TYR HB2 H 1 2.674 0.001 . 2 . .
402 . 49 TYR HB3 H 1 2.735 0.001 . 2 . .
403 . 49 TYR HD1 H 1 6.771 0.001 . 3 . .
404 . 49 TYR HD2 H 1 6.771 0.001 . 3 . .
405 . 49 TYR HE1 H 1 6.771 0.001 . 3 . .
406 . 49 TYR HE2 H 1 6.771 0.001 . 3 . .
407 . 49 TYR HH H 1 @ @ . 1 . .
408 . 49 TYR N N 15 115.27 0.01 . 1 . .
409 . 50 LYS H H 1 9.180 0.001 . 1 . .
410 . 50 LYS HA H 1 5.481 0.001 . 1 . .
411 . 50 LYS HB2 H 1 1.967 0.001 . 2 . .
412 . 50 LYS HB3 H 1 1.777 0.001 . 2 . .
413 . 50 LYS HG2 H 1 1.337 0.001 . 2 . .
414 . 50 LYS HG3 H 1 1.337 0.001 . 2 . .
415 . 50 LYS HD2 H 1 1.421 0.001 . 2 . .
416 . 50 LYS HD3 H 1 1.421 0.001 . 2 . .
417 . 50 LYS HE2 H 1 @ @ . 2 . .
418 . 50 LYS HE3 H 1 @ @ . 2 . .
419 . 50 LYS QZ H 1 @ @ . 1 . .
420 . 50 LYS N N 15 122.17 0.01 . 1 . .
421 . 50 LYS NZ N 15 @ @ . 1 . .
422 . 51 GLY H H 1 9.472 0.001 . 1 . .
423 . 51 GLY HA2 H 1 3.938 0.001 . 2 . .
424 . 51 GLY HA3 H 1 5.549 0.001 . 2 . .
425 . 51 GLY N N 15 117.98 0.001 . 1 . .
426 . 52 ARG H H 1 8.857 0.001 . 1 . .
427 . 52 ARG HA H 1 5.265 0.001 . 1 . .
428 . 52 ARG HB2 H 1 1.928 0.001 . 2 . .
429 . 52 ARG HB3 H 1 1.783 0.001 . 2 . .
430 . 52 ARG HG2 H 1 1.593 0.001 . 2 . .
431 . 52 ARG HG3 H 1 1.603 0.001 . 2 . .
432 . 52 ARG HD2 H 1 2.981 0.001 . 2 . .
433 . 52 ARG HD3 H 1 2.889 0.001 . 2 . .
434 . 52 ARG HE H 1 @ @ . 1 . .
435 . 52 ARG HH11 H 1 @ @ . 2 . .
436 . 52 ARG HH12 H 1 @ @ . 2 . .
437 . 52 ARG HH21 H 1 @ @ . 2 . .
438 . 52 ARG HH22 H 1 @ @ . 2 . .
439 . 52 ARG N N 15 123.15 0.01 . 1 . .
440 . 52 ARG NE N 15 @ @ . 1 . .
441 . 52 ARG NH1 N 15 @ @ . 2 . .
442 . 52 ARG NH2 N 15 @ @ . 2 . .
443 . 53 MET H H 1 8.853 0.001 . 1 . .
444 . 53 MET HA H 1 5.593 0.001 . 1 . .
445 . 53 MET HB2 H 1 2.355 0.001 . 2 . .
446 . 53 MET HB3 H 1 1.567 0.001 . 2 . .
447 . 53 MET HG2 H 1 1.362 0.001 . 2 . .
448 . 53 MET HG3 H 1 1.275 0.001 . 2 . .
449 . 53 MET ME H 1. @ @ . 1 . .
450 . 53 MET N N 15 121.71 0.01 . 1 . .
451 . 54 TRP H H 1 9.073 0.001 . 1 . .
452 . 54 TRP HA H 1 5.177 0.001 . 1 . .
453 . 54 TRP HB2 H 1 3.618 0.001 . 2 . .
454 . 54 TRP HB3 H 1 3.452 0.001 . 2 . .
455 . 54 TRP HD1 H 1 7.254 0.001 . 1 . .
456 . 54 TRP HE1 H 1 10.473 0.001 . 1 . .
457 . 54 TRP HE3 H 1 7.220 0.001 . 1 . .
458 . 54 TRP HZ2 H 1 7.522 0.001 . 1 . .
459 . 54 TRP HZ3 H 1 7.095 0.001 . 1 . .
460 . 54 TRP HH2 H 1 7.242 0.001 . 1 . .
461 . 54 TRP N N 15 128.28 0.01 . 1 . .
462 . 54 TRP NE1 N 15 129.30 0.01 . 1 . .
463 . 55 CYS H H 1 10.480 0.001 . 1 . .
464 . 55 CYS HA H 1 5.234 0.001 . 1 . .
465 . 55 CYS HB2 H 1 3.440 0.001 . 2 . .
466 . 55 CYS HB3 H 1 @ @ . 2 . .
467 . 55 CYS HG H 1 @ @ . 1 . .
468 . 55 CYS N N 15 122.09 0.01 . 1 . .
471 . 56 PRO HA H 1 4.623 0.001 . 1 . .
472 . 56 PRO HB2 H 1 2.573 0.001 . 2 . .
473 . 56 PRO HB3 H 1 2.170 0.001 . 2 . .
474 . 56 PRO HG2 H 1 2.233 0.001 . 2 . .
475 . 56 PRO HG3 H 1 2.149 0.001 . 2 . .
476 . 56 PRO HD2 H 1 3.851 0.001 . 2 . .
477 . 56 PRO HD3 H 1 3.659 0.001 . 2 . .
478 . 56 PRO N N 15 @ @ . 1 . .
479 . 57 GLY H H 1 9.054 0.001 . 1 . .
480 . 57 GLY HA2 H 1 4.512 0.001 . 2 . .
481 . 57 GLY HA3 H 1 3.829 0.001 . 2 . .
482 . 57 GLY N N 15 @ @ . 1 . .
483 . 58 TRP H H 1 7.940 0.001 . 1 . .
484 . 58 TRP HA H 1 5.147 0.001 . 1 . .
485 . 58 TRP HB2 H 1 2.820 0.001 . 2 . .
486 . 58 TRP HB3 H 1 3.185 0.001 . 2 . .
487 . 58 TRP HD1 H 1 7.180 0.001 . 1 . .
488 . 58 TRP HE1 H 1 10.199 0.001 . 1 . .
489 . 58 TRP HE3 H 1 7.111 0.001 . 1 . .
490 . 58 TRP HZ2 H 1 7.221 0.001 . 1 . .
491 . 58 TRP HZ3 H 1 6.783 0.001 . 1 . .
492 . 58 TRP HH2 H 1 6.616 0.001 . 1 . .
493 . 58 TRP N N 15 120.96 0.01 . 1 . .
494 . 58 TRP NE1 N 15 130.02 0.01 . 1 . .
495 . 59 THR H H 1 7.412 0.001 . 1 . .
496 . 59 THR HA H 1 4.540 0.001 . 1 . .
497 . 59 THR HB H 1 3.361 0.001 . 1 . .
498 . 59 THR HG1 H 1 @ @ . 1 . .
499 . 59 THR MG H 1 0.693 0.001 . 1 . .
500 . 59 THR N N 15 109.19 0.01 . 1 . .
501 . 60 ALA H H 1 8.524 0.001 . 1 . .
502 . 60 ALA HA H 1 4.522 0.001 . 1 . .
503 . 60 ALA MB H 1 1.440 0.001 . 1 . .
504 . 60 ALA N N 15 @ @ . 1 . .
505 . 61 ILE H H 1 7.858 0.001 . 1 . .
506 . 61 ILE HA H 1 3.644 0.001 . 1 . .
507 . 61 ILE HB H 1 1.197 0.001 . 1 . .
508 . 61 ILE HG12 H 1 1.279 0.001 . 2 . .
509 . 61 ILE HG13 H 1 1.279 0.001 . 2 . .
510 . 61 ILE MG H 1 0.253 0.001 . 1 . .
511 . 61 ILE MD H 1 0.795 0.001 . 1 . .
512 . 61 ILE N N 15 121.87 0.01 . 1 . .
513 . 62 ARG H H 1 8.208 0.001 . 1 . .
514 . 62 ARG HA H 1 5.460 0.001 . 1 . .
515 . 62 ARG HB2 H 1 1.893 0.001 . 2 . .
516 . 62 ARG HB3 H 1 1.751 0.001 . 2 . .
517 . 62 ARG HG2 H 1 1.748 0.001 . 2 . .
518 . 62 ARG HG3 H 1 1.630 0.001 . 2 . .
519 . 62 ARG HD2 H 1 @ @ . 2 . .
520 . 62 ARG HD3 H 1 @ @ . 2 . .
521 . 62 ARG HE H 1 @ @ . 1 . .
522 . 62 ARG HH11 H 1 @ @ . 2 . .
523 . 62 ARG HH12 H 1 @ @ . 2 . .
524 . 62 ARG HH21 H 1 @ @ . 2 . .
525 . 62 ARG HH22 H 1 @ @ . 2 . .
526 . 62 ARG N N 15 124.13 0.01 . 1 . .
527 . 62 ARG NE N 15 @ @ . 1 . .
528 . 62 ARG NH1 N 15 @ @ . 2 . .
529 . 62 ARG NH2 N 15 @ @ . 2 . .
530 . 63 GLY H H 1 9.657 0.001 . 1 . .
531 . 63 GLY HA2 H 1 3.473 0.001 . 2 . .
532 . 63 GLY HA3 H 1 5.174 0.001 . 2 . .
533 . 63 GLY N N 15 109.86 0.01 . 1 . .
534 . 64 GLU H H 1 9.770 0.001 . 1 . .
535 . 64 GLU HA H 1 5.316 0.001 . 1 . .
536 . 64 GLU HB2 H 1 1.972 0.001 . 2 . .
537 . 64 GLU HB3 H 1 @ @ . 2 . .
538 . 64 GLU HG2 H 1 2.202 0.001 . 2 . .
539 . 64 GLU HG3 H 1 @ @ . 2 . .
540 . 64 GLU HE2 H 1 @ @ . 1 . .
541 . 64 GLU N N 15 124.78 0.01 . 1 . .
542 . 65 ALA H H 1 8.113 0.001 . 1 . .
543 . 65 ALA HA H 1 4.610 0.001 . 1 . .
544 . 65 ALA MB H 1 1.350 0.001 . 1 . .
545 . 65 ALA N N 15 122.11 0.001 . 1 . .
546 . 66 SER H H 1 8.465 0.001 . 1 . .
547 . 66 SER HA H 1 6.037 0.001 . 1 . .
548 . 66 SER HB2 H 1 3.905 0.001 . 2 . .
549 . 66 SER HB3 H 1 3.905 0.001 . 2 . .
550 . 66 SER HG H 1 @ @ . 1 . .
551 . 66 SER N N 15 113.98 0.01 . 1 . .
552 . 67 THR H H 1 8.862 0.001 . 1 . .
553 . 67 THR HA H 1 5.063 0.001 . 1 . .
554 . 67 THR HB H 1 4.731 0.001 . 1 . .
555 . 67 THR HG1 H 1 @ @ . 1 . .
556 . 67 THR MG H 1 1.228 0.001 . 1 . .
557 . 67 THR N N 15 117.29 0.01 . 1 . .
558 . 68 ARG H H 1 8.675 0.001 . 1 . .
559 . 68 ARG HA H 1 4.259 0.001 . 1 . .
560 . 68 ARG HB2 H 1 @ @ . 2 . .
561 . 68 ARG HB3 H 1 @ @ . 2 . .
562 . 68 ARG HG2 H 1 @ @ . 2 . .
563 . 68 ARG HG3 H 1 @ @ . 2 . .
564 . 68 ARG HD2 H 1 @ @ . 2 . .
565 . 68 ARG HD3 H 1 @ @ . 2 . .
566 . 68 ARG HE H 1 @ @ . 1 . .
567 . 68 ARG HH11 H 1 @ @ . 2 . .
568 . 68 ARG HH12 H 1 @ @ . 2 . .
569 . 68 ARG HH21 H 1 @ @ . 2 . .
570 . 68 ARG HH22 H 1 @ @ . 2 . .
571 . 68 ARG N N 15 119.41 0.01 . 1 . .
572 . 68 ARG NE N 15 @ @ . 1 . .
573 . 68 ARG NH1 N 15 @ @ . 2 . .
574 . 68 ARG NH2 N 15 @ @ . 2 . .
575 . 69 SER H H 1 8.060 0.001 . 1 . .
576 . 69 SER HA H 1 4.695 0.001 . 1 . .
577 . 69 SER HB2 H 1 3.874 0.001 . 2 . .
578 . 69 SER HB3 H 1 3.960 0.001 . 2 . .
579 . 69 SER HG H 1 @ @ . 1 . .
580 . 69 SER N N 15 @ @ . 1 . .
581 . 70 GLN H H 1 8.740 0.001 . 1 . .
582 . 70 GLN HA H 1 3.033 0.001 . 1 . .
583 . 70 GLN HB2 H 1 @ @ . 2 . .
584 . 70 GLN HB3 H 1 @ @ . 2 . .
585 . 70 GLN HG2 H 1 @ @ . 2 . .
586 . 70 GLN HG3 H 1 @ @ . 2 . .
587 . 70 GLN HE21 H 1 @ @ . 2 . .
588 . 70 GLN HE22 H 1 @ @ . 2 . .
589 . 70 GLN N N 15 @ @ . 1 . .
590 . 70 GLN NE2 N 15 @ @ . 1 . .
591 . 71 SER H H 1 8.195 0.001 . 1 . .
592 . 71 SER HA H 1 @ @ . 1 . .
593 . 71 SER HB2 H 1 3.910 0.001 . 2 . .
594 . 71 SER HB3 H 1 @ @ . 2 . .
595 . 71 SER HG H 1 @ @ . 1 . .
596 . 71 SER N N 15 @ @ . 1 . .
597 . 72 GLY H H 1 8.203 0.001 . 1 . .
598 . 72 GLY HA2 H 1 3.977 0.001 . 2 . .
599 . 72 GLY HA3 H 1 4.257 0.001 . 2 . .
600 . 72 GLY N N 15 @ @ . 1 . .
601 . 73 VAL H H 1 7.594 0.001 . 1 . .
602 . 73 VAL HA H 1 3.803 0.001 . 1 . .
603 . 73 VAL HB H 1 2.410 0.001 . 1 . .
604 . 73 VAL MG1 H 1 1.042 0.001 . 2 . .
605 . 73 VAL MG2 H 1 1.016 0.001 . 2 . .
606 . 73 VAL N N 15 120.89 0.001 . 1 . .
607 . 74 ALA H H 1 8.509 0.001 . 1 . .
608 . 74 ALA HA H 1 3.943 0.001 . 1 . .
609 . 74 ALA MB H 1 1.424 0.001 . 1 . .
610 . 74 ALA N N 15 129.25 0.01 . 1 . .
611 . 75 GLY H H 1 8.561 0.001 . 1 . .
612 . 75 GLY HA2 H 1 3.741 0.001 . 2 . .
613 . 75 GLY HA3 H 1 4.017 0.001 . 2 . .
614 . 75 GLY N N 15 105.81 0.01 . 1 . .
615 . 76 LYS H H 1 7.704 0.001 . 1 . .
616 . 76 LYS HA H 1 4.008 0.001 . 1 . .
617 . 76 LYS HB2 H 1 1.816 0.001 . 2 . .
618 . 76 LYS HB3 H 1 1.760 0.001 . 2 . .
619 . 76 LYS HG2 H 1 1.678 0.001 . 2 . .
620 . 76 LYS HG3 H 1 1.543 0.001 . 2 . .
621 . 76 LYS HD2 H 1 @ @ . 2 . .
622 . 76 LYS HD3 H 1 @ @ . 2 . .
623 . 76 LYS HE2 H 1 @ @ . 2 . .
624 . 76 LYS HE3 H 1 @ @ . 2 . .
625 . 76 LYS QZ H 1 @ @ . 1 . .
626 . 76 LYS N N 15 120.19 0.01 . 1 . .
627 . 76 LYS NZ N 15 @ @ . 1 . .
628 . 77 THR H H 1 8.172 0.001 . 1 . .
629 . 77 THR HA H 1 4.336 0.001 . 1 . .
630 . 77 THR HB H 1 3.407 0.001 . 1 . .
631 . 77 THR HG1 H 1 @ @ . 1 . .
632 . 77 THR MG H 1 0.485 0.001 . 1 . .
633 . 77 THR N N 15 119.79 0.01 . 1 . .
634 . 78 ALA H H 1 8.113 0.001 . 1 . .
635 . 78 ALA HA H 1 4.185 0.001 . 1 . .
636 . 78 ALA MB H 1 1.552 0.001 . 1 . .
637 . 78 ALA N N 15 122.96 0.01 . 1 . .
638 . 79 LYS H H 1 8.344 0.001 . 1 . .
639 . 79 LYS HA H 1 3.830 0.001 . 1 . .
640 . 79 LYS HB2 H 1 1.916 0.001 . 2 . .
641 . 79 LYS HB3 H 1 1.916 0.001 . 2 . .
642 . 79 LYS HG2 H 1 1.428 0.001 . 2 . .
643 . 79 LYS HG3 H 1 1.428 0.001 . 2 . .
644 . 79 LYS HD2 H 1 1.729 0.001 . 2 . .
645 . 79 LYS HD3 H 1 1.729 0.001 . 2 . .
646 . 79 LYS HE2 H 1 @ @ . 2 . .
647 . 79 LYS HE3 H 1 @ @ . 2 . .
648 . 79 LYS QZ H 1 @ @ . 1 . .
649 . 79 LYS N N 15 116.41 0.01 . 1 . .
650 . 79 LYS NZ N 15 @ @ . 1 . .
651 . 80 ASP H H 1 7.733 0.001 . 1 . .
652 . 80 ASP HA H 1 4.514 0.001 . 1 . .
653 . 80 ASP HB2 H 1 2.919 0.001 . 2 . .
654 . 80 ASP HB3 H 1 2.983 0.001 . 2 . .
655 . 80 ASP HD2 H 1 @ @ . 1 . .
656 . 80 ASP N N 15 119.36 0.01 . 1 . .
657 . 81 PHE H H 1 7.828 0.001 . 1 . .
658 . 81 PHE HA H 1 3.527 0.001 . 1 . .
659 . 81 PHE HB2 H 1 3.442 0.001 . 2 . .
660 . 81 PHE HB3 H 1 2.768 0.001 . 2 . .
661 . 81 PHE HD1 H 1 6.732 0.001 . 3 . .
662 . 81 PHE HD2 H 1 6.732 0.001 . 3 . .
663 . 81 PHE HE1 H 1 6.912 0.001 . 3 . .
664 . 81 PHE HE2 H 1 6.912 0.001 . 3 . .
665 . 81 PHE HZ H 1 6.587 0.001 . 1 . .
666 . 81 PHE N N 15 116.75 0.01 . 1 . .
667 . 82 VAL H H 1 8.486 0.001 . 1 . .
668 . 82 VAL HA H 1 3.276 0.001 . 1 . .
669 . 82 VAL HB H 1 2.187 0.001 . 1 . .
670 . 82 VAL MG1 H 1 1.073 0.001 . 2 . .
671 . 82 VAL MG2 H 1 1.161 0.001 . 2 . .
672 . 82 VAL N N 15 116.80 0.01 . 1 . .
673 . 83 ARG H H 1 8.720 0.001 . 1 . .
674 . 83 ARG HA H 1 4.003 0.001 . 1 . .
675 . 83 ARG HB2 H 1 2.081 0.001 . 2 . .
676 . 83 ARG HB3 H 1 1.947 0.001 . 2 . .
677 . 83 ARG HG2 H 1 1.673 0.001 . 2 . .
678 . 83 ARG HG3 H 1 @ @ . 2 . .
679 . 83 ARG HD2 H 1 @ @ . 2 . .
680 . 83 ARG HD3 H 1 @ @ . 2 . .
681 . 83 ARG HE H 1 @ @ . 1 . .
682 . 83 ARG HH11 H 1 @ @ . 2 . .
683 . 83 ARG HH12 H 1 @ @ . 2 . .
684 . 83 ARG HH21 H 1 @ @ . 2 . .
685 . 83 ARG HH22 H 1 @ @ . 2 . .
686 . 83 ARG N N 15 118.58 0.01 . 1 . .
687 . 83 ARG NE N 15 @ @ . 1 . .
688 . 83 ARG NH1 N 15 @ @ . 2 . .
689 . 83 ARG NH2 N 15 @ @ . 2 . .
690 . 84 LYS H H 1 7.404 0.001 . 1 . .
691 . 84 LYS HA H 1 3.909 0.001 . 1 . .
692 . 84 LYS HB2 H 1 1.615 0.001 . 2 . .
693 . 84 LYS HB3 H 1 1.615 0.001 . 2 . .
694 . 84 LYS HG2 H 1 1.345 0.001 . 2 . .
695 . 84 LYS HG3 H 1 1.345 0.001 . 2 . .
696 . 84 LYS HD2 H 1 1.493 0.001 . 2 . .
697 . 84 LYS HD3 H 1 1.493 0.001 . 2 . .
698 . 84 LYS HE2 H 1 @ @ . 2 . .
699 . 84 LYS HE3 H 1 @ @ . 2 . .
700 . 84 LYS QZ H 1 @ @ . 1 . .
701 . 84 LYS N N 15 118.76 0.01 . 1 . .
702 . 84 LYS NZ N 15 @ @ . 1 . .
703 . 85 ALA H H 1 8.483 0.001 . 1 . .
704 . 85 ALA HA H 1 3.542 0.001 . 1 . .
705 . 85 ALA MB H 1 0.990 0.001 . 1 . .
706 . 85 ALA N N 15 121.51 0.01 . 1 . .
707 . 86 PHE H H 1 8.529 0.001 . 1 . .
708 . 86 PHE HA H 1 4.330 0.001 . 1 . .
709 . 86 PHE HB2 H 1 2.578 0.001 . 2 . .
710 . 86 PHE HB3 H 1 2.101 0.001 . 2 . .
711 . 86 PHE HD1 H 1 7.098 0.001 . 3 . .
712 . 86 PHE HD2 H 1 7.098 0.001 . 3 . .
713 . 86 PHE HE1 H 1 6.921 0.001 . 3 . .
714 . 86 PHE HE2 H 1 6.921 0.001 . 3 . .
715 . 86 PHE HZ H 1 6.880 0.001 . 1 . .
716 . 86 PHE N N 15 118.07 0.01 . 1 . .
717 . 87 GLN H H 1 8.254 0.001 . 1 . .
718 . 87 GLN HA H 1 3.987 0.001 . 1 . .
719 . 87 GLN HB2 H 1 2.121 0.001 . 2 . .
720 . 87 GLN HB3 H 1 2.294 0.001 . 2 . .
721 . 87 GLN HG2 H 1 2.666 0.001 . 2 . .
722 . 87 GLN HG3 H 1 2.450 0.001 . 2 . .
723 . 87 GLN HE21 H 1 @ @ . 2 . .
724 . 87 GLN HE22 H 1 @ @ . 2 . .
725 . 87 GLN N N 15 120.89 0.01 . 1 . .
726 . 87 GLN NE2 N 15 @ @ . 1 . .
727 . 88 LYS H H 1 7.946 0.001 . 1 . .
728 . 88 LYS HA H 1 4.320 0.001 . 1 . .
729 . 88 LYS HB2 H 1 1.650 0.001 . 2 . .
730 . 88 LYS HB3 H 1 1.906 0.001 . 2 . .
731 . 88 LYS HG2 H 1 1.481 0.001 . 2 . .
732 . 88 LYS HG3 H 1 1.347 0.001 . 2 . .
733 . 88 LYS HD2 H 1 @ @ . 2 . .
734 . 88 LYS HD3 H 1 @ @ . 2 . .
735 . 88 LYS HE2 H 1 @ @ . 2 . .
736 . 88 LYS HE3 H 1 @ @ . 2 . .
737 . 88 LYS QZ H 1 @ @ . 1 . .
738 . 88 LYS N N 15 115.29 0.01 . 1 . .
739 . 88 LYS NZ N 15 @ @ . 1 . .
740 . 89 GLY H H 1 7.563 0.001 . 1 . .
741 . 89 GLY HA2 H 1 3.819 0.001 . 2 . .
742 . 89 GLY HA3 H 1 4.057 0.001 . 2 . .
743 . 89 GLY N N 15 107.58 0.01 . 1 . .
744 . 90 LEU H H 1 8.063 0.001 . 1 . .
745 . 90 LEU HA H 1 4.081 0.001 . 1 . .
746 . 90 LEU HB2 H 1 1.152 0.001 . 2 . .
747 . 90 LEU HB3 H 1 1.389 0.001 . 2 . .
748 . 90 LEU HG H 1 1.233 0.001 . 1 . .
749 . 90 LEU MD1 H 1 0.339 0.001 . 2 . .
750 . 90 LEU MD2 H 1 -0.097 0.001 . 2 . .
751 . 90 LEU N N 15 120.80 0.01 . 1 . .
752 . 91 ILE H H 1 6.525 0.001 . 1 . .
753 . 91 ILE HA H 1 4.600 0.001 . 1 . .
754 . 91 ILE HB H 1 1.227 0.001 . 1 . .
755 . 91 ILE HG12 H 1 1.094 0.001 . 2 . .
756 . 91 ILE HG13 H 1 1.094 0.001 . 2 . .
757 . 91 ILE MG H 1 0.783 0.001 . 1 . .
758 . 91 ILE MD H 1 0.593 0.001 . 1 . .
759 . 91 ILE N N 15 109.80 0.01 . 1 . .
760 . 92 SER H H 1 8.822 0.001 . 1 . .
761 . 92 SER HA H 1 4.874 0.001 . 1 . .
762 . 92 SER HB2 H 1 4.044 0.001 . 2 . .
763 . 92 SER HB3 H 1 4.457 0.001 . 2 . .
764 . 92 SER HG H 1 @ @ . 1 . .
765 . 92 SER N N 15 120.24 0.01 . 1 . .
766 . 93 GLN H H 1 9.324 0.001 . 1 . .
767 . 93 GLN HA H 1 4.020 0.001 . 1 . .
768 . 93 GLN HB2 H 1 2.190 0.001 . 2 . .
769 . 93 GLN HB3 H 1 @ @ . 2 . .
770 . 93 GLN HG2 H 1 2.380 0.001 . 2 . .
771 . 93 GLN HG3 H 1 @ @ . 2 . .
772 . 93 GLN HE21 H 1 @ @ . 2 . .
773 . 93 GLN HE22 H 1 @ @ . 2 . .
774 . 93 GLN N N 15 121.83 0.01 . 1 . .
775 . 93 GLN NE2 N 15 @ @ . 1 . .
776 . 94 GLN H H 1 8.740 0.001 . 1 . .
777 . 94 GLN HA H 1 4.236 0.001 . 1 . .
778 . 94 GLN HB2 H 1 2.520 0.001 . 2 . .
779 . 94 GLN HB3 H 1 @ @ . 2 . .
780 . 94 GLN HG2 H 1 @ @ . 2 . .
781 . 94 GLN HG3 H 1 @ @ . 2 . .
782 . 94 GLN HE21 H 1 @ @ . 2 . .
783 . 94 GLN HE22 H 1 @ @ . 2 . .
784 . 94 GLN N N 15 @ @ . 1 . .
785 . 94 GLN NE2 N 15 @ @ . 1 . .
786 . 95 GLU H H 1 7.953 0.001 . 1 . .
787 . 95 GLU HA H 1 4.158 0.001 . 1 . .
788 . 95 GLU HB2 H 1 2.084 0.001 . 2 . .
789 . 95 GLU HB3 H 1 2.198 0.001 . 2 . .
790 . 95 GLU HG2 H 1 2.342 0.001 . 2 . .
791 . 95 GLU HG3 H 1 2.404 0.001 . 2 . .
792 . 95 GLU HE2 H 1 @ @ . 1 . .
793 . 95 GLU N N 15 120.11 0.01 . 1 . .
794 . 96 ALA H H 1 8.406 0.001 . 1 . .
795 . 96 ALA HA H 1 4.160 0.001 . 1 . .
796 . 96 ALA MB H 1 1.672 0.001 . 1 . .
797 . 96 ALA N N 15 122.16 0.01 . 1 . .
798 . 97 ASN H H 1 8.559 0.001 . 1 . .
799 . 97 ASN HA H 1 4.561 0.001 . 1 . .
800 . 97 ASN HB2 H 1 2.973 0.001 . 2 . .
801 . 97 ASN HB3 H 1 2.856 0.001 . 2 . .
802 . 97 ASN HD21 H 1 @ @ . 2 . .
803 . 97 ASN HD22 H 1 @ @ . 2 . .
804 . 97 ASN N N 15 115.72 0.01 . 1 . .
805 . 97 ASN ND2 N 15 @ @ . 1 . .
806 . 98 GLN H H 1 8.096 0.001 . 1 . .
807 . 98 GLN HA H 1 4.161 0.001 . 1 . .
808 . 98 GLN HB2 H 1 2.288 0.001 . 2 . .
809 . 98 GLN HB3 H 1 2.321 0.001 . 2 . .
810 . 98 GLN HG2 H 1 2.588 0.001 . 2 . .
811 . 98 GLN HG3 H 1 2.483 0.001 . 2 . .
812 . 98 GLN HE21 H 1 7.527 0.001 . 2 . .
813 . 98 GLN HE22 H 1 6.924 0.001 . 2 . .
814 . 98 GLN N N 15 119.99 0.01 . 1 . .
815 . 98 GLN NE2 N 15 112.36 0.01 . 1 . .
816 . 99 TRP H H 1 8.261 0.001 . 1 . .
817 . 99 TRP HA H 1 4.440 0.001 . 1 . .
818 . 99 TRP HB2 H 1 3.431 0.001 . 2 . .
819 . 99 TRP HB3 H 1 3.542 0.001 . 2 . .
820 . 99 TRP HD1 H 1 7.582 0.001 . 1 . .
821 . 99 TRP HE1 H 1 11.328 0.001 . 1 . .
822 . 99 TRP HE3 H 1 7.507 0.001 . 1 . .
823 . 99 TRP HZ2 H 1 7.675 0.001 . 1 . .
824 . 99 TRP HZ3 H 1 7.454 0.001 . 1 . .
825 . 99 TRP HH2 H 1 7.262 0.001 . 1 . .
826 . 99 TRP N N 15 122.15 0.01 . 1 . .
827 . 99 TRP NE1 N 15 132.92 0.01 . 1 . .
828 . 100 LEU H H 1 8.367 0.001 . 1 . .
829 . 100 LEU HA H 1 3.751 0.001 . 1 . .
830 . 100 LEU HB2 H 1 2.101 0.001 . 2 . .
831 . 100 LEU HB3 H 1 2.172 0.001 . 2 . .
832 . 100 LEU HG H 1 1.633 0.001 . 1 . .
833 . 100 LEU MD1 H 1 1.071 0.001 . 2 . .
834 . 100 LEU MD2 H 1 0.909 0.001 . 2 . .
835 . 100 LEU N N 15 118.16 0.01 . 1 . .
836 . 101 SER H H 1 7.462 0.001 . 1 . .
837 . 101 SER HA H 1 4.483 0.001 . 1 . .
838 . 101 SER HB2 H 1 4.031 0.001 . 2 . .
839 . 101 SER HB3 H 1 4.010 0.001 . 2 . .
840 . 101 SER HG H 1 @ @ . 1 . .
841 . 101 SER N N 15 113.49 0.001 . 1 . .
842 . 102 SER H H 1 7.373 0.001 . 1 . .
843 . 102 SER HA H 1 4.271 0.001 . 1 . .
844 . 102 SER HB2 H 1 3.888 0.001 . 2 . .
845 . 102 SER HB3 H 1 3.888 0.001 . 2 . .
846 . 102 SER HG H 1 @ @ . 1 . .
847 . 102 SER N N 15 122.70 0.01 . 1 . .
stop_
# The following table is used to define sets of 0.001 ambiguous Atom-shift
# assignments with ambiguity codes of 4 or 5 tak0.001 en from the above list
# of assigned chemical shifts. Each set of ambiguous chemical shift
# assignments should be given a unique 'Set_ID'. As shown in the example
# below, the 'Set_ID' is given in the first column of the table and the
# 'Atom_chem_shift.ID' for the chemical shift assignment that is a
# member of the set is given in the second column (should have an
# ambiguity code of 4 or 5). In the example, the first set (Set_ID = 1)
# has two members with Atom_chem_shift.IDs 158 and 171). Each set
# indicates that the observed chemical shifts are related to the defined
# atoms, but have not been assigned uniquely to a specific atom in the
# set.
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
#
# Set_ID Atom_chem_shift_ID
@ @
@ @
#
# ------------------------------------------
# Example: 1 158
# 1 171
# 2 234
# 2 257
stop_
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