LEU HB2 Chemical Shift Outliers

___________________________________________________
LEU HB2 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
43714
1.609
-1.522
8.02
0.366


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
11298
23
LEU
HB2
2.712
2
11258
48
LEU
HB2
2.715
2
6583
82
LEU
HB2
2.72
1
18504
102
LEU
HB2
2.726
1
15296
37
LEU
HB2
2.73
1
6433
55
LEU
HB2
2.73
2
4602
46
LEU
HB2
2.74
1
7260
58
LEU
HB2
2.744
2
4821
144
LEU
HB2
2.765
1
15313
81
LEU
HB2
2.767
2
18435
97
LEU
HB2
2.77
2
11298
32
LEU
HB2
2.776
2
5220
53
LEU
HB2
2.789
2
15348
16
LEU
HB2
2.794
2
18249
2
LEU
HB2
2.796
2
7089
125
LEU
HB2
2.8
2
6372
65
LEU
HB2
2.8
1
18228
179
LEU
HB2
2.811
2
6967
50
LEU
HB2
2.82
2
17813
34
LEU
HB2
2.825
.
17278
114
LEU
HB2
2.828
2
6142
91
LEU
HB2
2.83
1
16334
185
LEU
HB2
2.833
1
5701
73
LEU
HB2
2.835
2
4252
92
LEU
HB2
2.84
2
18504
105
LEU
HB2
2.843
1
10105
45
LEU
HB2
2.843
2
17717
100
LEU
HB2
2.847
2
5172
19
LEU
HB2
2.85
1
16576
61
LEU
HB2
2.85
2
5298
94
LEU
HB2
2.86
2
11299
27
LEU
HB2
2.869
2
6540
126
LEU
HB2
2.87
2
6532
79
LEU
HB2
2.892
.
5709
4
LEU
HB2
2.91
1
5213
6
LEU
HB2
2.915
1
17903
20
LEU
HB2
2.918
.
5625
97
LEU
HB2
2.92
2
6634
97
LEU
HB2
2.93
2
4311
55
LEU
HB2
2.937
2
5141
4
LEU
HB2
2.94
1
6586
80
LEU
HB2
2.957
1
4158
94
LEU
HB2
2.96
2
17212
29
LEU
HB2
2.967
2
4115
16
LEU
HB2
2.97
1
7189
31
LEU
HB2
2.996
1
4766
90
LEU
HB2
3.02
.
5332
141
LEU
HB2
3.05
2
4589
86
LEU
HB2
3.07
.
17260
50
LEU
HB2
3.097
2
6147
78
LEU
HB2
3.136
1
17717
113
LEU
HB2
3.143
2
15091
113
LEU
HB2
3.148
1
6089
69
LEU
HB2
3.184
9
5809
136
LEU
HB2
3.2
2
5809
136
LEU
HB2
3.2
2
18180
164
LEU
HB2
3.208
2
5809
29
LEU
HB2
3.3
1
5809
29
LEU
HB2
3.48
1
5239
97
LEU
HB2
3.52
2
4353
30
LEU
HB2
3.59
1
6965
123
LEU
HB2
3.59
9
6967
56
LEU
HB2
3.6
2
15689
3
LEU
HB2
3.76
2
6230
28
LEU
HB2
3.8
1
6230
28
LEU
HB2
3.81
1
5005
41
LEU
HB2
3.91
1
4435
101
LEU
HB2
3.94
2
15689
75
LEU
HB2
3.96
2
17497
33
LEU
HB2
3.993
2
6230
141
LEU
HB2
4.22
1
6230
141
LEU
HB2
4.25
1
1413
89
LEU
HB2
4.4
1
4076
93
LEU
HB2
4.66
2
4076
146
LEU
HB2
4.68
2
4837
73
LEU
HB2
5.9
2
5809
86
LEU
HB2
6.18
1
6230
91
LEU
HB2
6.2
1
6230
91
LEU
HB2
6.21
1
5809
86
LEU
HB2
6.39
1
1439
27
LEU
HB2
6.64
1
6230
88
LEU
HB2
7
1
6230
88
LEU
HB2
7.08
1
5809
83
LEU
HB2
8.02
1
5809
83
LEU
HB2
8.02
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
5212
98
LEU
HB2
-.005
.
18432
7
LEU
HB2
-.018
.
4964
63
LEU
HB2
-.02
1
17496
103
LEU
HB2
-.028
2
5365
68
LEU
HB2
-.03
2
18391
36
LEU
HB2
-.036
2
4918
96
LEU
HB2
-.04
2
18391
36
LEU
HB2
-.04
2
11264
101
LEU
HB2
-.044
2
15419
37
LEU
HB2
-.045
2
15592
29
LEU
HB2
-.049
2
16276
73
LEU
HB2
-.05
2
5741
62
LEU
HB2
-.05
3
5969
45
LEU
HB2
-.05
2
18919
30
LEU
HB2
-.05
.
18433
27
LEU
HB2
-.054
.
15350
59
LEU
HB2
-.06
2
4165
44
LEU
HB2
-.06
2
5535
36
LEU
HB2
-.061
1
6240
125
LEU
HB2
-.063
1
6361
36
LEU
HB2
-.075
2
16278
73
LEU
HB2
-.076
2
5845
82
LEU
HB2
-.08
2
6860
36
LEU
HB2
-.082
2
15339
9
LEU
HB2
-.085
2
6712
9
LEU
HB2
-.089
2
10291
22
LEU
HB2
-.09
2
6363
59
LEU
HB2
-.09
2
6295
108
LEU
HB2
-.094
1
11057
88
LEU
HB2
-.095
1
7061
1
LEU
HB2
-.1
.
7121
139
LEU
HB2
-.1
2
16992
29
LEU
HB2
-.104
1
18563
63
LEU
HB2
-.105
2
15851
148
LEU
HB2
-.106
2
5537
25
LEU
HB2
-.11
1
17382
58
LEU
HB2
-.113
2
16179
52
LEU
HB2
-.118
2
5579
93
LEU
HB2
-.13
.
17382
68
LEU
HB2
-.132
2
6055
46
LEU
HB2
-.14
2
16316
39
LEU
HB2
-.15
2
5011
141
LEU
HB2
-.15
2
6363
13
LEU
HB2
-.15
2
6047
46
LEU
HB2
-.17
2
6012
95
LEU
HB2
-.176
2
18717
28
LEU
HB2
-.185
2
18717
28
LEU
HB2
-.185
2
4577
49
LEU
HB2
-.19
2
6332
61
LEU
HB2
-.19
2
18517
217
LEU
HB2
-.21
2
16671
52
LEU
HB2
-.21
2
7195
22
LEU
HB2
-.22
.
6922
16
LEU
HB2
-.226
1
16348
42
LEU
HB2
-.23
2
11231
26
LEU
HB2
-.244
2
11274
41
LEU
HB2
-.268
2
18569
91
LEU
HB2
-.27
2
17382
14
LEU
HB2
-.281
2
6766
45
LEU
HB2
-.31
1
4985
120
LEU
HB2
-.31
2
18235
11
LEU
HB2
-.31
1
17137
40
LEU
HB2
-.31
2
17745
79
LEU
HB2
-.31
2
11443
30
LEU
HB2
-.311
2
11149
30
LEU
HB2
-.311
2
15280
43
LEU
HB2
-.313
1
15684
139
LEU
HB2
-.317
.
17137
101
LEU
HB2
-.317
2
10119
70
LEU
HB2
-.318
2
16267
67
LEU
HB2
-.374
1
6884
45
LEU
HB2
-.38
2
18489
51
LEU
HB2
-.386
2
5329
20
LEU
HB2
-.39
2
17325
73
LEU
HB2
-.405
2
15211
98
LEU
HB2
-.41
2
5998
120
LEU
HB2
-.42
2
6337
29
LEU
HB2
-.426
2
5874
27
LEU
HB2
-.434
1
10131
100
LEU
HB2
-.437
2
17389
119
LEU
HB2
-.439
2
4455
62
LEU
HB2
-.46
2
17971
20
LEU
HB2
-.48
2
16840
133
LEU
HB2
-.491
2
15833
61
LEU
HB2
-.5
2
18292
97
LEU
HB2
-.502
2
7002
25
LEU
HB2
-.51
2
10047
18
LEU
HB2
-.529
2
6611
5
LEU
HB2
-.54
2
5044
72
LEU
HB2
-.547
1
16258
118
LEU
HB2
-.557
2
6475
117
LEU
HB2
-.576
2
7079
53
LEU
HB2
-.603
2
11231
75
LEU
HB2
-.617
2
18394
90
LEU
HB2
-.624
2
16562
55
LEU
HB2
-.629
2
5876
28
LEU
HB2
-.642
1
16052
16
LEU
HB2
-.648
2
4791
43
LEU
HB2
-.68
2
15591
29
LEU
HB2
-.719
2
10285
32
LEU
HB2
-.746
2
10284
22
LEU
HB2
-.779
2
15406
35
LEU
HB2
-.787
2
18155
73
LEU
HB2
-.789
2
5783
24
LEU
HB2
-.8
2
16587
24
LEU
HB2
-.81
2
10292
28
LEU
HB2
-.812
2
10286
23
LEU
HB2
-.814
2
16124
101
LEU
HB2
-.818
2
11192
65
LEU
HB2
-.823
2
15835
48
LEU
HB2
-.826
2
7107
116
LEU
HB2
-.827
2
16231
9
LEU
HB2
-.833
1
17686
132
LEU
HB2
-.84
1
15634
37
LEU
HB2
-.842
2
10287
22
LEU
HB2
-.842
2
17039
42
LEU
HB2
-.85
2
5284
113
LEU
HB2
-.85
1
5083
116
LEU
HB2
-.85
1
5285
113
LEU
HB2
-.85
1
10290
22
LEU
HB2
-.856
2
18389
140
LEU
HB2
-.876
2
6868
77
LEU
HB2
-.878
1
10294
22
LEU
HB2
-.89
2
5177
75
LEU
HB2
-.89
2
6406
75
LEU
HB2
-.896
2
17864
77
LEU
HB2
-.93
2
4448
109
LEU
HB2
-.98
1
5850
8
LEU
HB2
-1.002
2
16577
22
LEU
HB2
-1.015
2
11211
66
LEU
HB2
-1.016
2
5564
8
LEU
HB2
-1.03
2
10295
32
LEU
HB2
-1.035
2
15679
65
LEU
HB2
-1.049
1
11229
67
LEU
HB2
-1.065
2
17147
18
LEU
HB2
-1.065
2
4162
64
LEU
HB2
-1.07
2
16442
88
LEU
HB2
-1.07
2
17145
18
LEU
HB2
-1.088
2
16444
5
LEU
HB2
-1.11
1
6340
88
LEU
HB2
-1.112
2
18388
140
LEU
HB2
-1.119
2
5151
6
LEU
HB2
-1.13
1
17729
36
LEU
HB2
-1.166
2
17452
18
LEU
HB2
-1.2
2
6280
5
LEU
HB2
-1.21
2
10288
21
LEU
HB2
-1.248
2
4141
24
LEU
HB2
-1.29
2
10296
22
LEU
HB2
-1.292
2
4143
58
LEU
HB2
-1.313
2
18387
92
LEU
HB2
-1.332
2
4360
5
LEU
HB2
-1.44
2
15674
40
LEU
HB2
-1.491
2
15540
78
LEU
HB2
-1.522
2
17369
106
LEU
HB2
.007
2
10213
88
LEU
HB2
.007
2
10289
20
LEU
HB2
.01
2
7300
16
LEU
HB2
.01
2
18235
12
LEU
HB2
.01
1
7008
150
LEU
HB2
.015
.
1586
15
LEU
HB2
.02
2
11232
72
LEU
HB2
.025
2
11308
60
LEU
HB2
.026
2
1171
68
LEU
HB2
.03
2
6797
26
LEU
HB2
.039
2
16913
86
LEU
HB2
.04
2
15483
86
LEU
HB2
.042
2
10113
110
LEU
HB2
.046
2
10298
21
LEU
HB2
.046
2
975
63
LEU
HB2
.05
2
17768
13
LEU
HB2
.05
2
274
68
LEU
HB2
.05
2
17481
149
LEU
HB2
.059
1
5929
120
LEU
HB2
.06
2
16484
33
LEU
HB2
.062
2
5074
15
LEU
HB2
.07
.
15760
60
LEU
HB2
.076
.
4160
44
LEU
HB2
.08
2
5814
83
LEU
HB2
.08
2
6366
62
LEU
HB2
.08
1
6518
90
LEU
HB2
.08
2
6980
110
LEU
HB2
.083
2
10318
26
LEU
HB2
.084
2
17899
100
LEU
HB2
.088
2
17251
177
LEU
HB2
.095
2
11249
11
LEU
HB2
.095
2
11303
13
LEU
HB2
.097
2
15941
26
LEU
HB2
.098
2
17364
19
LEU
HB2
.103
2
15652
45
LEU
HB2
.104
2
18398
28
LEU
HB2
.104
2
6162
53
LEU
HB2
.11
2
1205
29
LEU
HB2
.11
1
11296
13
LEU
HB2
.117
2
6645
118
LEU
HB2
.12
2
1203
2
LEU
HB2
.12
1
6514
105
LEU
HB2
.12
2
394
12
LEU
HB2
.12
2
18732
55
LEU
HB2
.123
1
5668
50
LEU
HB2
.1231
2
5398
50
LEU
HB2
.1231
2
17150
8
LEU
HB2
.125
2
15204
70
LEU
HB2
.134
1
11269
47
LEU
HB2
.138
2
15483
94
LEU
HB2
.139
2
6369
39
LEU
HB2
.14
1
6343
69
LEU
HB2
.14
2
6840
12
LEU
HB2
.14
1
6052
121
LEU
HB2
.14
2
16607
35
LEU
HB2
.145
2
11010
160
LEU
HB2
.146
1
6332
75
LEU
HB2
.15
2
18000
154
LEU
HB2
.15
2
15404
59
LEU
HB2
.151
2
6369
133
LEU
HB2
.16
1
1580
141
LEU
HB2
.16
2
15455
15
LEU
HB2
.16
1
18711
24
LEU
HB2
.162
2
16366
5
LEU
HB2
.17
2
4062
30
LEU
HB2
.17
2
11090
114
LEU
HB2
.173
2
10254
86
LEU
HB2
.173
2
5591
74
LEU
HB2
.179
2
16913
94
LEU
HB2
.18
2
18201
58
LEU
HB2
.182
2
10283
22
LEU
HB2
.184
2
5396
19
LEU
HB2
.187
1
17310
19
LEU
HB2
.188
2
16175
110
LEU
HB2
.188
2
11271
31
LEU
HB2
.189
2
40
29
LEU
HB2
.19
1
18042
21
LEU
HB2
.19
1
16569
77
LEU
HB2
.193
2
17311
131
LEU
HB2
.193
2
18834
90
LEU
HB2
.194
2
4086
24
LEU
HB2
.2
2
1719
73
LEU
HB2
.2
2
11472
51
LEU
HB2
.202
2
11126
84
LEU
HB2
.202
2
11088
93
LEU
HB2
.209
2
15401
40
LEU
HB2
.21
2
4123
89
LEU
HB2
.21
2
18833
90
LEU
HB2
.21
2
17251
141
LEU
HB2
.212
2
16629
94
LEU
HB2
.214
2
15402
40
LEU
HB2
.217
2
16366
130
LEU
HB2
.22
2
5564
109
LEU
HB2
.22
2
15914
82
LEU
HB2
.222
2
4109
64
LEU
HB2
.224
1
4330
41
LEU
HB2
.224
2
18235
97
LEU
HB2
.23
1
16571
29
LEU
HB2
.24
2
4217
84
LEU
HB2
.25
1
1991
32
LEU
HB2
.26
2
16880
34
LEU
HB2
.263
2
18135
130
LEU
HB2
.264
2
10280
84
LEU
HB2
.265
2
4109
64
LEU
HB2
.27
2
17389
169
LEU
HB2
.271
2
18415
64
LEU
HB2
.274
2
15485
64
LEU
HB2
.276
.
7414
78
LEU
HB2
.276
2
7383
37
LEU
HB2
.278
.
11236
66
LEU
HB2
.279
2
16307
78
LEU
HB2
.28
1
17144
67
LEU
HB2
.28
2
4790
86
LEU
HB2
.28
1
17946
114
LEU
HB2
.28
2
4038
58
LEU
HB2
.28
1
15276
76
LEU
HB2
.28
2
16063
66
LEU
HB2
.28
.
4109
64
LEU
HB2
.281
1
10035
59
LEU
HB2
.281
2
18632
15
LEU
HB2
.283
2
18632
15
LEU
HB2
.283
2
19312
11
LEU
HB2
.284
2
6202
147
LEU
HB2
.29
2
11055
52
LEU
HB2
.29
2
4312
18
LEU
HB2
.29
1
18511
53
LEU
HB2
.295
2
6201
63
LEU
HB2
.299
2
5687
30
LEU
HB2
.3
2
17946
63
LEU
HB2
.3
2
4348
36
LEU
HB2
.3
2
6538
19
LEU
HB2
.3
2
15295
38
LEU
HB2
.301
2
5388
24
LEU
HB2
.31
2
7110
18
LEU
HB2
.31
.
6292
30
LEU
HB2
.31
2
10316
84
LEU
HB2
.316
2
15926
87
LEU
HB2
.319
1
18491
41
LEU
HB2
.32
2
15833
64
LEU
HB2
.32
2
7054
40
LEU
HB2
.32
2
6369
4
LEU
HB2
.32
1
5943
71
LEU
HB2
.321
1
17353
35
LEU
HB2
.321
2
17250
252
LEU
HB2
.321
2
17318
79
LEU
HB2
.323
2
7125
88
LEU
HB2
.324
2
18734
50
LEU
HB2
.324
1
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18
LEU
HB2
.325
2
15893
55
LEU
HB2
.326
2
6873
337
LEU
HB2
.327
2
4092
68
LEU
HB2
.33
2
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17
LEU
HB2
.33
1
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31
LEU
HB2
.33
.
4360
44
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HB2
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2
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17
LEU
HB2
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2
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126
LEU
HB2
.332
2
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63
LEU
HB2
.335
2
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45
LEU
HB2
.338
2
7224
36
LEU
HB2
.34
2
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91
LEU
HB2
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2
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29
LEU
HB2
.34
1
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35
LEU
HB2
.342
2
15727
49
LEU
HB2
.344
2
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67
LEU
HB2
.345
2
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70
LEU
HB2
.346
2
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9
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HB2
.35
2
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17
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HB2
.35
.
5069
18
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HB2
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2
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105
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HB2
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2
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93
LEU
HB2
.352
2
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38
LEU
HB2
.354
2
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79
LEU
HB2
.354
2
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79
LEU
HB2
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1
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52
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HB2
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2
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116
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HB2
.36
.
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47
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HB2
.36
2
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25
LEU
HB2
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2
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167
LEU
HB2
.362
2
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59
LEU
HB2
.365
2
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17
LEU
HB2
.365
2
5349
17
LEU
HB2
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2
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59
LEU
HB2
.37
2
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84
LEU
HB2
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1
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38
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HB2
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.
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36
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HB2
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2
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82
LEU
HB2
.38
2
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280
LEU
HB2
.38
2
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22
LEU
HB2
.38
2
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31
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HB2
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1
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62
LEU
HB2
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2
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98
LEU
HB2
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2
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151
LEU
HB2
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2
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167
LEU
HB2
.389
2
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162
LEU
HB2
.39
.
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42
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HB2
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2
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29
LEU
HB2
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1
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116
LEU
HB2
.39
.
1379
85
LEU
HB2
.39
2
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43
LEU
HB2
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2
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100
LEU
HB2
.395
2
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24
LEU
HB2
.397
2
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19
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HB2
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2
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40
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HB2
.4
.
10061
83
LEU
HB2
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2
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15
LEU
HB2
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2
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45
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HB2
.406
2
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10
LEU
HB2
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2
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12
LEU
HB2
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1
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75
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HB2
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2
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10
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HB2
.41
2
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50
LEU
HB2
.412
2
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22
LEU
HB2
.412
2
18489
24
LEU
HB2
.413
2
16492
8
LEU
HB2
.416
2
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25
LEU
HB2
.419
2
18632
137
LEU
HB2
.419
2
18632
137
LEU
HB2
.419
2
395
12
LEU
HB2
.42
1
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153
LEU
HB2
.42
2
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118
LEU
HB2
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2
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58
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HB2
.429
2
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29
LEU
HB2
.43
2
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47
LEU
HB2
.43
2
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17
LEU
HB2
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1
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84
LEU
HB2
.433
2
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80
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HB2
.434
2
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87
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HB2
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2
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76
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HB2
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.
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63
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HB2
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2
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16
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HB2
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2
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78
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HB2
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1
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83
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HB2
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1
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52
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HB2
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2
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52
LEU
HB2
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2
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28
LEU
HB2
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.
16675
169
LEU
HB2
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2
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98
LEU
HB2
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2
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93
LEU
HB2
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2
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7
LEU
HB2
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2
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128
LEU
HB2
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2
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58
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HB2
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2
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4
LEU
HB2
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2
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93
LEU
HB2
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2
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49
LEU
HB2
.452
2
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98
LEU
HB2
.457
.
6793
57
LEU
HB2
.46
2
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64
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HB2
.46
.
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29
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HB2
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1
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124
LEU
HB2
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2
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85
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HB2
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2
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52
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2
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116
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HB2
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.
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72
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HB2
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2
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78
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2
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65
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HB2
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2
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64
LEU
HB2
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2
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62
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HB2
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2
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16
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HB2
.466
2
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24
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HB2
.467
1
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28
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HB2
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2
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4
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HB2
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2
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12
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HB2
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2
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9
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HB2
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2
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73
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HB2
.472
.
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15
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HB2
.473
.
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48
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HB2
.475
2
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48
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HB2
.476
2
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131
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HB2
.476
2
15324
63
LEU
HB2
.477
2
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78
LEU
HB2
.477
.
18680
41
LEU
HB2
.479
1
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18
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HB2
.479
2
6359
74
LEU
HB2
.48
2
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83
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HB2
.48
.
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5
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HB2
.48
2
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74
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HB2
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2
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76
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HB2
.48
2
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83
LEU
HB2
.48
2
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35
LEU
HB2
.48
2
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111
LEU
HB2
.48
1
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75
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HB2
.481
2
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101
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HB2
.483
2
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34
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HB2
.483
2
6794
21
LEU
HB2
.486
2
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90
LEU
HB2
.489
1
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52
LEU
HB2
.489
2
274
64
LEU
HB2
.49
2
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124
LEU
HB2
.49
1
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19
LEU
HB2
.49
1
15330
56
LEU
HB2
.492
2
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56
LEU
HB2
.492
2
11224
13
LEU
HB2
.495
2
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52
LEU
HB2
.495
2
10317
27
LEU
HB2
.495
2
17524
21
LEU
HB2
.499
2
4946
12
LEU
HB2
.5
1
7114
160
LEU
HB2
.5
2
5540
124
LEU
HB2
.5
2
1171
64
LEU
HB2
.5
2
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131
LEU
HB2
.5
1
6230
96
LEU
HB2
.5
1
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62
LEU
HB2
.5
2
7063
109
LEU
HB2
.5
2
6120
145
LEU
HB2
.5
1
17893
23
LEU
HB2
.5006
.
16992
73
LEU
HB2
.505
1
18624
8
LEU
HB2
.506
2
10032
46
LEU
HB2
.508
2
491
24
LEU
HB2
0
2