LEU HB3 Chemical Shift Outliers

___________________________________________________
LEU HB3 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
57090
1.521
-1.79
8.39
0.377


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
34058
61
LEU
HB3
2.656
2
1208
68
LEU
HB3
2.66
1
7089
127
LEU
HB3
2.66
2
19736
119
LEU
HB3
2.666
2
30133
47
LEU
HB3
2.666
9
7020
144
LEU
HB3
2.672
2
27459
51
LEU
HB3
2.673
2
6829
31
LEU
HB3
2.677
2
295
68
LEU
HB3
2.68
2
16498
36
LEU
HB3
2.68
2
4252
92
LEU
HB3
2.68
2
19498
74
LEU
HB3
2.688
2
18329
4
LEU
HB3
2.69
2
5809
29
LEU
HB3
2.69
1
15593
132
LEU
HB3
2.692
2
17278
114
LEU
HB3
2.697
2
18504
97
LEU
HB3
2.7
1
4435
20
LEU
HB3
2.7
1
25722
43
LEU
HB3
2.71
2
4825
12
LEU
HB3
2.71
2
6583
82
LEU
HB3
2.72
1
18504
102
LEU
HB3
2.726
1
18012
13
LEU
HB3
2.73
2
15296
37
LEU
HB3
2.73
1
5701
73
LEU
HB3
2.73
2
6586
80
LEU
HB3
2.732
1
25832
20
LEU
HB3
2.732
1
30133
13
LEU
HB3
2.736
9
25132
128
LEU
HB3
2.737
1
4602
46
LEU
HB3
2.74
1
11298
32
LEU
HB3
2.742
2
5809
101
LEU
HB3
2.75
2
36017
2
LEU
HB3
2.75
1
25832
57
LEU
HB3
2.752
1
19952
179
LEU
HB3
2.755
1
6230
28
LEU
HB3
2.76
1
5239
97
LEU
HB3
2.76
2
5627
204
LEU
HB3
2.77
2
1203
104
LEU
HB3
2.77
2
18435
97
LEU
HB3
2.77
2
5780
73
LEU
HB3
2.77
1
5809
101
LEU
HB3
2.78
2
6372
65
LEU
HB3
2.8
1
15750
48
LEU
HB3
2.8
2
25859
125
LEU
HB3
2.8
2
17717
100
LEU
HB3
2.805
2
18228
179
LEU
HB3
2.811
2
1204
104
LEU
HB3
2.82
2
6142
91
LEU
HB3
2.83
1
16334
185
LEU
HB3
2.833
1
18504
105
LEU
HB3
2.843
1
19775
213
LEU
HB3
2.859
1
30133
35
LEU
HB3
2.877
9
6532
79
LEU
HB3
2.892
.
36001
99
LEU
HB3
2.894
.
7121
164
LEU
HB3
2.9
2
27434
306
LEU
HB3
2.9
1
18180
164
LEU
HB3
2.907
2
4210
14
LEU
HB3
2.91
1
15348
16
LEU
HB3
2.917
2
6230
28
LEU
HB3
2.92
1
5213
6
LEU
HB3
2.92
1
36126
3
LEU
HB3
2.93
.
4837
73
LEU
HB3
2.94
2
5141
4
LEU
HB3
2.94
1
15807
87
LEU
HB3
2.954
2
6967
56
LEU
HB3
2.96
2
11298
29
LEU
HB3
2.97
2
17717
113
LEU
HB3
2.976
2
7189
31
LEU
HB3
2.996
1
6049
7
LEU
HB3
3.013
.
4589
86
LEU
HB3
3.07
.
6147
57
LEU
HB3
3.072
1
17260
50
LEU
HB3
3.097
2
4821
144
LEU
HB3
3.108
1
4435
101
LEU
HB3
3.11
2
26048
115
LEU
HB3
3.11
2
15091
113
LEU
HB3
3.148
1
6089
69
LEU
HB3
3.184
9
16443
97
LEU
HB3
3.219
1
25276
31
LEU
HB3
3.226
2
17903
20
LEU
HB3
3.242
.
6230
88
LEU
HB3
3.25
1
6230
88
LEU
HB3
3.31
1
19368
11
LEU
HB3
3.333
2
30421
16
LEU
HB3
3.44
2
16443
36
LEU
HB3
3.452
2
5625
97
LEU
HB3
3.46
2
16443
64
LEU
HB3
3.513
2
5809
83
LEU
HB3
3.52
1
6634
97
LEU
HB3
3.52
2
4353
30
LEU
HB3
3.59
1
6965
123
LEU
HB3
3.59
9
5809
83
LEU
HB3
3.63
1
1413
89
LEU
HB3
3.7
1
25681
36
LEU
HB3
3.75
.
5809
86
LEU
HB3
3.81
1
6230
91
LEU
HB3
3.85
1
6230
91
LEU
HB3
3.85
1
17497
33
LEU
HB3
3.89
2
5809
86
LEU
HB3
3.89
1
5005
41
LEU
HB3
3.91
1
18922
116
LEU
HB3
3.958
.
25140
45
LEU
HB3
4.485
1
4076
93
LEU
HB3
4.83
2
5540
124
LEU
HB3
5.6
2
1439
27
LEU
HB3
8.39
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
7414
78
LEU
HB3
-.001
2
7271
139
LEU
HB3
-.001
2
10068
46
LEU
HB3
-.002
2
6476
52
LEU
HB3
-.002
2
19431
109
LEU
HB3
-.003
2
2151
24
LEU
HB3
-.01
1
27579
160
LEU
HB3
-.012
1
15554
50
LEU
HB3
-.014
2
5969
45
LEU
HB3
-.02
2
6475
93
LEU
HB3
-.024
2
16007
108
LEU
HB3
-.024
2
17911
86
LEU
HB3
-.03
2
5774
32
LEU
HB3
-.03
2
4267
138
LEU
HB3
-.03
1
18654
15
LEU
HB3
-.03
.
4333
57
LEU
HB3
-.035
2
17320
11
LEU
HB3
-.035
2
16810
146
LEU
HB3
-.036
2
6850
13
LEU
HB3
-.038
2
6313
125
LEU
HB3
-.04
2
6240
125
LEU
HB3
-.0487
1
16276
73
LEU
HB3
-.05
2
16233
56
LEU
HB3
-.06
2
18166
68
LEU
HB3
-.06
2
4757
39
LEU
HB3
-.06
1
16058
187
LEU
HB3
-.061
2
18711
24
LEU
HB3
-.066
2
18632
112
LEU
HB3
-.068
2
18632
112
LEU
HB3
-.068
2
6929
75
LEU
HB3
-.074
1
15063
29
LEU
HB3
-.075
2
5579
93
LEU
HB3
-.08
.
17020
60
LEU
HB3
-.08
2
16912
61
LEU
HB3
-.084
2
34042
116
LEU
HB3
-.091
.
17021
120
LEU
HB3
-.091
2
6080
114
LEU
HB3
-.093
1
16278
115
LEU
HB3
-.096
2
17382
14
LEU
HB3
-.098
.
4884
70
LEU
HB3
-.1
1
10280
84
LEU
HB3
-.101
2
16635
61
LEU
HB3
-.101
2
11229
67
LEU
HB3
-.101
2
19775
156
LEU
HB3
-.103
1
30042
63
LEU
HB3
-.105
2
27081
24
LEU
HB3
-.108
2
11175
24
LEU
HB3
-.108
1
10089
132
LEU
HB3
-.108
2
17968
52
LEU
HB3
-.11
2
15700
52
LEU
HB3
-.11
2
6884
45
LEU
HB3
-.11
2
5578
115
LEU
HB3
-.11
.
6125
22
LEU
HB3
-.11
2
16385
65
LEU
HB3
-.111
2
7007
47
LEU
HB3
-.112
2
27033
118
LEU
HB3
-.113
2
16992
73
LEU
HB3
-.118
1
11199
80
LEU
HB3
-.124
2
18607
9
LEU
HB3
-.128
2
16992
83
LEU
HB3
-.129
1
4675
97
LEU
HB3
-.131
1
17029
14
LEU
HB3
-.131
2
5310
95
LEU
HB3
-.14
2
5929
120
LEU
HB3
-.14
2
17388
73
LEU
HB3
-.144
2
10046
102
LEU
HB3
-.145
2
11235
96
LEU
HB3
-.151
2
6776
15
LEU
HB3
-.153
2
30480
14
LEU
HB3
-.154
.
18511
16
LEU
HB3
-.155
2
16571
29
LEU
HB3
-.16
2
17071
22
LEU
HB3
-.16
2
27498
95
LEU
HB3
-.163
.
11333
51
LEU
HB3
-.166
2
19843
108
LEU
HB3
-.167
.
6709
43
LEU
HB3
-.168
1
15740
53
LEU
HB3
-.168
1
18464
142
LEU
HB3
-.168
2
11229
30
LEU
HB3
-.173
2
27048
222
LEU
HB3
-.177
2
16384
58
LEU
HB3
-.18
2
17031
120
LEU
HB3
-.18
2
17967
52
LEU
HB3
-.18
2
4334
32
LEU
HB3
-.18
1
11203
111
LEU
HB3
-.182
2
17105
76
LEU
HB3
-.187
2
11293
68
LEU
HB3
-.188
2
5742
9
LEU
HB3
-.188
.
4880
34
LEU
HB3
-.19
2
4683
136
LEU
HB3
-.191
1
17833
74
LEU
HB3
-.194
2
5072
46
LEU
HB3
-.197
2
18462
62
LEU
HB3
-.202
2
6330
32
LEU
HB3
-.21
2
4637
20
LEU
HB3
-.21
4
18853
62
LEU
HB3
-.217
2
10249
100
LEU
HB3
-.219
2
19012
84
LEU
HB3
-.224
2
19398
60
LEU
HB3
-.229
2
15090
60
LEU
HB3
-.229
1
5981
22
LEU
HB3
-.238
2
11422
23
LEU
HB3
-.24
2
16173
89
LEU
HB3
-.244
2
17414
76
LEU
HB3
-.25
2
6464
78
LEU
HB3
-.25
2
25790
41
LEU
HB3
-.253
.
25791
41
LEU
HB3
-.253
.
15560
76
LEU
HB3
-.26
2
16521
78
LEU
HB3
-.26
2
25104
39
LEU
HB3
-.265
.
19459
14
LEU
HB3
-.2689
.
15373
25
LEU
HB3
-.27
2
18046
3
LEU
HB3
-.27
2
16674
97
LEU
HB3
-.274
2
17251
141
LEU
HB3
-.279
2
16336
119
LEU
HB3
-.28
2
16992
29
LEU
HB3
-.283
1
36048
113
LEU
HB3
-.284
.
4445
29
LEU
HB3
-.287
1
4445
29
LEU
HB3
-.29
1
6336
32
LEU
HB3
-.29
2
7310
39
LEU
HB3
-.291
2
25793
27
LEU
HB3
-.292
.
6873
337
LEU
HB3
-.293
2
18563
26
LEU
HB3
-.294
1
11086
58
LEU
HB3
-.295
2
18547
146
LEU
HB3
-.3
2
4127
108
LEU
HB3
-.31
1
10084
95
LEU
HB3
-.311
2
4351
18
LEU
HB3
-.315
2
16481
66
LEU
HB3
-.318
2
4971
16
LEU
HB3
-.32
2
25085
47
LEU
HB3
-.326
1
25502
39
LEU
HB3
-.328
.
15893
55
LEU
HB3
-.328
2
27159
42
LEU
HB3
-.33
1
6966
53
LEU
HB3
-.33
2
11507
8
LEU
HB3
-.333
1
19943
39
LEU
HB3
-.334
.
11084
48
LEU
HB3
-.335
2
19152
123
LEU
HB3
-.336
.
19943
100
LEU
HB3
-.338
.
25085
108
LEU
HB3
-.339
1
11055
52
LEU
HB3
-.34
2
6597
40
LEU
HB3
-.345
2
10049
78
LEU
HB3
-.345
2
18954
90
LEU
HB3
-.345
1
17523
101
LEU
HB3
-.353
2
7125
141
LEU
HB3
-.36
2
6197
41
LEU
HB3
-.368
2
16219
16
LEU
HB3
-.369
2
19049
21
LEU
HB3
-.37
2
18837
94
LEU
HB3
-.382
2
17694
140
LEU
HB3
-.391
.
19946
100
LEU
HB3
-.395
.
19946
39
LEU
HB3
-.4
.
4648
159
LEU
HB3
-.4
.
5628
77
LEU
HB3
-.4
2
5364
39
LEU
HB3
-.42
2
5352
82
LEU
HB3
-.42
2
5211
98
LEU
HB3
-.426
.
6693
67
LEU
HB3
-.428
2
5981
75
LEU
HB3
-.429
2
6934
26
LEU
HB3
-.43
2
19585
17
LEU
HB3
-.433
.
6189
30
LEU
HB3
-.435
1
19806
61
LEU
HB3
-.437
2
16679
71
LEU
HB3
-.457
2
18364
88
LEU
HB3
-.457
2
5455
117
LEU
HB3
-.46
2
17132
39
LEU
HB3
-.464
2
16267
67
LEU
HB3
-.466
1
15893
30
LEU
HB3
-.467
2
6314
69
LEU
HB3
-.47
1
19807
55
LEU
HB3
-.47
2
6464
24
LEU
HB3
-.47
2
11290
16
LEU
HB3
-.474
2
6766
45
LEU
HB3
-.475
1
11258
36
LEU
HB3
-.479
2
17521
186
LEU
HB3
-.49
2
26780
98
LEU
HB3
-.509
2
4964
63
LEU
HB3
-.51
1
19395
114
LEU
HB3
-.53
.
18622
69
LEU
HB3
-.54
2
10254
86
LEU
HB3
-.557
2
11296
13
LEU
HB3
-.562
2
6688
71
LEU
HB3
-.57
1
11303
13
LEU
HB3
-.585
2
19749
105
LEU
HB3
-.59
2
15334
5
LEU
HB3
-.594
2
15926
87
LEU
HB3
-.598
1
18561
5
LEU
HB3
-.612
2
7203
20
LEU
HB3
-.62
.
18623
69
LEU
HB3
-.636
2
16052
16
LEU
HB3
-.648
2
15386
45
LEU
HB3
-.659
2
19842
168
LEU
HB3
-.666
2
19807
105
LEU
HB3
-.669
2
6973
89
LEU
HB3
-.67
.
18714
21
LEU
HB3
-.697
1
18161
5
LEU
HB3
-.698
2
30450
99
LEU
HB3
-.699
2
4682
116
LEU
HB3
-.7
.
4121
18
LEU
HB3
-.7
1
4340
119
LEU
HB3
-.71
1
15512
67
LEU
HB3
-.719
2
17959
96
LEU
HB3
-.723
2
17447
133
LEU
HB3
-.723
2
15270
76
LEU
HB3
-.729
2
16912
77
LEU
HB3
-.732
2
16635
77
LEU
HB3
-.739
2
17166
18
LEU
HB3
-.744
1
16680
37
LEU
HB3
-.748
2
30221
5
LEU
HB3
-.748
2
17484
19
LEU
HB3
-.755
2
18511
53
LEU
HB3
-.762
2
18158
55
LEU
HB3
-.77
2
4681
116
LEU
HB3
-.77
.
6640
98
LEU
HB3
-.77
2
27032
13
LEU
HB3
-.773
2
17828
79
LEU
HB3
-.78
2
5540
5
LEU
HB3
-.8
2
17833
86
LEU
HB3
-.801
2
17104
63
LEU
HB3
-.811
2
15537
5
LEU
HB3
-.816
2
19727
113
LEU
HB3
-.817
.
5784
24
LEU
HB3
-.823
2
17320
61
LEU
HB3
-.825
2
5169
24
LEU
HB3
-.826
1
4681
116
LEU
HB3
-.83
.
15480
24
LEU
HB3
-.83
2
6015
84
LEU
HB3
-.839
2
17165
24
LEU
HB3
-.839
1
11232
72
LEU
HB3
-.842
2
16117
5
LEU
HB3
-.842
2
16782
54
LEU
HB3
-.85
2
5571
5
LEU
HB3
-.85
2
4572
29
LEU
HB3
-.86
2
4969
81
LEU
HB3
-.87
2
5606
55
LEU
HB3
-.87
1
6004
75
LEU
HB3
-.88
2
5181
57
LEU
HB3
-.89
2
10256
17
LEU
HB3
-.896
2
6760
66
LEU
HB3
-.92
2
6621
59
LEU
HB3
-.93
2
19921
124
LEU
HB3
-.93
2
18944
22
LEU
HB3
-.936
1
6868
114
LEU
HB3
-.939
1
30088
5
LEU
HB3
-.944
2
5054
109
LEU
HB3
-.97
2
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37
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HB3
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17
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HB3
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63
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HB3
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HB3
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107
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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102
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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142
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HB3
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HB3
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142
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HB3
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142
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HB3
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141
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HB3
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HB3
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HB3
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133
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HB3
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68
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HB3
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26552
158
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HB3
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10316
84
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HB3
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156
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HB3
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17608
186
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HB3
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93
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HB3
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61
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HB3
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97
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HB3
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99
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HB3
.03
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15793
63
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HB3
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52
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HB3
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75
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HB3
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14
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HB3
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42
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HB3
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39
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HB3
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148
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HB3
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18154
148
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HB3
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136
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HB3
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25
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HB3
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39
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HB3
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48
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HB3
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12
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HB3
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148
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HB3
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HB3
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134
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HB3
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37
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HB3
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50
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HB3
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101
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HB3
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1
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59
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HB3
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2
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73
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HB3
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2
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73
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HB3
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102
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HB3
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HB3
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39
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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26
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HB3
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106
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HB3
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148
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HB3
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108
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HB3
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121
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HB3
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42
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HB3
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128
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HB3
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105
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HB3
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104
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HB3
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40
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HB3
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98
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HB3
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75
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HB3
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HB3
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HB3
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HB3
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HB3
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HB3
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136
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HB3
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144
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19
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HB3
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121
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HB3
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87
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HB3
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HB3
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HB3
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117
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HB3
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141
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HB3
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HB3
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HB3
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HB3
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HB3
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102
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118
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87
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HB3
.3
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5033
3
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HB3
.3
1
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49
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HB3
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1
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HB3
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58
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HB3
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2
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36
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HB3
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1
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116
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HB3
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HB3
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1
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HB3
.309
.
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106
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HB3
.31
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20
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HB3
.31
1
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69
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HB3
.31
1
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15
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HB3
.31
2
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HB3
.31
2
4976
3
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HB3
.31
.
18487
30
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HB3
.311
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28
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HB3
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2
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75
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HB3
.311
2
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23
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HB3
.313
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62
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HB3
.315
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18155
73
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HB3
.316
2
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HB3
.32
2
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109
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HB3
.32
2
4173
163
LEU
HB3
.32
2
5100
100
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HB3
.32
2
6988
88
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HB3
.321
2
17250
252
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HB3
.321
2
5943
71
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HB3
.321
1
10004
17
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HB3
.323
1
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131
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HB3
.324
2
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45
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HB3
.326
.
17392
18
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HB3
.326
2
19221
43
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HB3
.326
2
10032
108
LEU
HB3
.326
2
6960
18
LEU
HB3
.327
.
16767
69
LEU
HB3
.329
2
4854
31
LEU
HB3
.33
.
19775
78
LEU
HB3
.33
1
18016
95
LEU
HB3
.33
2
5148
94
LEU
HB3
.33
2
4206
60
LEU
HB3
.33
2
4081
130
LEU
HB3
.33
1
1093
17
LEU
HB3
.33
1
19671
72
LEU
HB3
.33
2
6685
166
LEU
HB3
.331
2
16635
15
LEU
HB3
.331
2
10271
64
LEU
HB3
.333
2
18462
35
LEU
HB3
.334
2
26800
60
LEU
HB3
.334
2
17137
101
LEU
HB3
.335
2
7079
53
LEU
HB3
.335
2
19806
17
LEU
HB3
.335
2
16912
15
LEU
HB3
.338
2
1203
29
LEU
HB3
.34
1
5696
76
LEU
HB3
.34
2
6284
31
LEU
HB3
.34
1
5100
100
LEU
HB3
.34
2
10073
96
LEU
HB3
.34
2
5568
43
LEU
HB3
.34
2
16607
96
LEU
HB3
.34
2
7125
28
LEU
HB3
.342
2
10241
52
LEU
HB3
.342
2
15727
49
LEU
HB3
.343
2
6507
18
LEU
HB3
.345
.
4636
75
LEU
HB3
.35
.
19872
16
LEU
HB3
.35
2
15557
81
LEU
HB3
.35
2
17250
17
LEU
HB3
.35
2
6415
18
LEU
HB3
.35
2
6508
18
LEU
HB3
.351
.
5181
30
LEU
HB3
.351
2
11276
55
LEU
HB3
.353
2
17293
146
LEU
HB3
.353
2
16463
79
LEU
HB3
.354
2
6794
21
LEU
HB3
.354
2
26634
83
LEU
HB3
.355
1
30153
83
LEU
HB3
.355
1
30098
10
LEU
HB3
.355
2
10259
90
LEU
HB3
.356
2
19694
35
LEU
HB3
.357
.
10066
19
LEU
HB3
.357
2
15020
138
LEU
HB3
.357
2
17711
86
LEU
HB3
.3592
2
25761
13
LEU
HB3
.36
.
34285
107
LEU
HB3
.36
.
25492
10
LEU
HB3
.36
2
6231
68
LEU
HB3
.36
2
10060
19
LEU
HB3
.361
2
30418
27
LEU
HB3
.361
.
6866
91
LEU
HB3
.362
2
11214
13
LEU
HB3
.365
2
25010
79
LEU
HB3
.366
2
19213
108
LEU
HB3
.367
1
18967
13
LEU
HB3
.367
1
7206
125
LEU
HB3
.369
1
2224
84
LEU
HB3
.37
1
15211
98
LEU
HB3
.37
2
16343
15
LEU
HB3
.37
2
17085
10
LEU
HB3
.37
2
18473
126
LEU
HB3
.372
2
15941
74
LEU
HB3
.373
2
10114
14
LEU
HB3
.374
2
25986
12
LEU
HB3
.375
2
17169
79
LEU
HB3
.375
2
11351
90
LEU
HB3
.377
2
16329
86
LEU
HB3
.377
2
10165
15
LEU
HB3
.378
2
11018
11
LEU
HB3
.38
2
5065
73
LEU
HB3
.38
2
6688
125
LEU
HB3
.38
1
6336
140
LEU
HB3
.38
2
7102
34
LEU
HB3
.38
2
18158
66
LEU
HB3
.38
2
4777
66
LEU
HB3
.38
1
19000
72
LEU
HB3
.381
2
6241
33
LEU
HB3
.382
1
34246
42
LEU
HB3
.382
1
30325
105
LEU
HB3
.383
1
17207
80
LEU
HB3
.383
2
17280
98
LEU
HB3
.384
2
25379
33
LEU
HB3
.385
1
10032
46
LEU
HB3
.385
2
10058
8
LEU
HB3
.386
2
30321
95
LEU
HB3
.387
2
15603
68
LEU
HB3
.387
2
18679
41
LEU
HB3
.387
1
7242
212
LEU
HB3
.389
2
18389
167
LEU
HB3
.389
2
25446
88
LEU
HB3
0
.
11001
45
LEU
HB3
0
2