LEU HB2 Chemical Shift Outliers

___________________________________________________
LEU HB2 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
59520
1.606
-1.522
8.02
0.361


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
4131
70
LEU
HB2
2.69
.
4809
68
LEU
HB2
2.69
2
4130
70
LEU
HB2
2.69
.
4808
68
LEU
HB2
2.69
2
4881
62
LEU
HB2
2.69
2
27284
78
LEU
HB2
2.69
.
16261
13
LEU
HB2
2.694
2
16767
112
LEU
HB2
2.695
2
15807
87
LEU
HB2
2.696
2
18504
97
LEU
HB2
2.7
1
4435
20
LEU
HB2
2.7
1
11212
9
LEU
HB2
2.705
2
15512
97
LEU
HB2
2.705
2
30133
23
LEU
HB2
2.705
9
6337
41
LEU
HB2
2.709
2
4803
68
LEU
HB2
2.71
2
4804
68
LEU
HB2
2.71
2
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
25448
13
LEU
HB2
2.73
2
15296
37
LEU
HB2
2.73
1
6433
55
LEU
HB2
2.73
2
25832
20
LEU
HB2
2.732
1
25132
128
LEU
HB2
2.737
1
4602
46
LEU
HB2
2.74
1
7260
58
LEU
HB2
2.744
2
36017
2
LEU
HB2
2.75
1
25832
57
LEU
HB2
2.752
1
4821
144
LEU
HB2
2.765
1
15313
81
LEU
HB2
2.767
2
34196
95
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
30133
13
LEU
HB2
2.795
9
18249
2
LEU
HB2
2.796
2
6372
65
LEU
HB2
2.8
1
7089
125
LEU
HB2
2.8
2
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
30133
47
LEU
HB2
2.838
9
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
19775
213
LEU
HB2
2.859
1
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
.
27434
306
LEU
HB2
2.9
1
5709
4
LEU
HB2
2.91
1
27284
116
LEU
HB2
2.914
.
5213
6
LEU
HB2
2.915
1
30133
35
LEU
HB2
2.916
9
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
27262
19
LEU
HB2
2.941
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
19368
11
LEU
HB2
3.051
2
4589
86
LEU
HB2
3.07
.
17260
50
LEU
HB2
3.097
2
36001
99
LEU
HB2
3.111
.
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
25276
31
LEU
HB2
3.226
2
5809
29
LEU
HB2
3.3
1
26048
115
LEU
HB2
3.389
2
30421
16
LEU
HB2
3.44
2
5809
29
LEU
HB2
3.48
1
5239
97
LEU
HB2
3.52
2
6965
123
LEU
HB2
3.59
9
4353
30
LEU
HB2
3.59
1
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
18922
116
LEU
HB2
3.958
.
15689
75
LEU
HB2
3.96
2
17497
33
LEU
HB2
3.993
2
25573
60
LEU
HB2
4.1281
2
6230
141
LEU
HB2
4.22
1
6230
141
LEU
HB2
4.25
1
1413
89
LEU
HB2
4.4
1
25140
45
LEU
HB2
4.485
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
30118
37
LEU
HB2
-.0039
2
5212
98
LEU
HB2
-.005
.
19432
110
LEU
HB2
-.0132
2
18432
7
LEU
HB2
-.018
.
4964
63
LEU
HB2
-.02
1
34285
23
LEU
HB2
-.021
.
17496
103
LEU
HB2
-.028
2
5365
68
LEU
HB2
-.03
2
34184
106
LEU
HB2
-.03
2
18391
36
LEU
HB2
-.036
2
18391
36
LEU
HB2
-.04
2
4918
96
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
25908
68
LEU
HB2
-.05
.
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
36045
50
LEU
HB2
-.063
.
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
27677
126
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
19775
156
LEU
HB2
-.103
1
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
11012
176
LEU
HB2
-.129
1
5579
93
LEU
HB2
-.13
.
17382
68
LEU
HB2
-.132
2
19221
71
LEU
HB2
-.138
2
6055
46
LEU
HB2
-.14
2
25127
95
LEU
HB2
-.141
2
16316
39
LEU
HB2
-.15
2
6363
13
LEU
HB2
-.15
2
5011
141
LEU
HB2
-.15
2
6047
46
LEU
HB2
-.17
2
27688
90
LEU
HB2
-.17
2
6012
95
LEU
HB2
-.176
2
18717
28
LEU
HB2
-.185
2
6332
61
LEU
HB2
-.19
2
4577
49
LEU
HB2
-.19
2
27033
118
LEU
HB2
-.197
2
27643
41
LEU
HB2
-.199
.
16671
52
LEU
HB2
-.21
2
18517
217
LEU
HB2
-.21
2
25567
7
LEU
HB2
-.216
.
7195
22
LEU
HB2
-.22
.
6922
16
LEU
HB2
-.226
1
30074
56
LEU
HB2
-.229
2
16348
42
LEU
HB2
-.23
2
25342
7
LEU
HB2
-.242
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
27033
52
LEU
HB2
-.282
2
19106
139
LEU
HB2
-.302
.
18235
11
LEU
HB2
-.31
1
17137
40
LEU
HB2
-.31
2
6766
45
LEU
HB2
-.31
1
17745
79
LEU
HB2
-.31
2
4985
120
LEU
HB2
-.31
2
11149
30
LEU
HB2
-.311
2
11443
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
19432
44
LEU
HB2
-.321
2
19842
168
LEU
HB2
-.323
2
19151
123
LEU
HB2
-.35
.
18154
123
LEU
HB2
-.35
2
16267
67
LEU
HB2
-.374
1
6884
45
LEU
HB2
-.38
2
30161
6
LEU
HB2
-.384
.
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
34184
21
LEU
HB2
-.43
2
5874
27
LEU
HB2
-.434
1
26801
61
LEU
HB2
-.436
2
10131
100
LEU
HB2
-.437
2
17389
119
LEU
HB2
-.439
2
19694
35
LEU
HB2
-.44
.
4455
62
LEU
HB2
-.46
2
11546
92
LEU
HB2
-.461
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
27462
139
LEU
HB2
-.541
.
5044
72
LEU
HB2
-.547
1
27396
78
LEU
HB2
-.55
2
16258
118
LEU
HB2
-.557
2
6475
117
LEU
HB2
-.576
2
30404
78
LEU
HB2
-.579
2
27519
82
LEU
HB2
-.59
1
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
19687
147
LEU
HB2
-.676
2
4791
43
LEU
HB2
-.68
2
11500
25
LEU
HB2
-.699
2
15591
29
LEU
HB2
-.719
2
19213
108
LEU
HB2
-.73
1
18853
201
LEU
HB2
-.739
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
25010
64
LEU
HB2
-.797
1
5783
24
LEU
HB2
-.8
2
25849
22
LEU
HB2
-.809
.
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
10287
22
LEU
HB2
-.842
2
15634
37
LEU
HB2
-.842
2
5284
113
LEU
HB2
-.85
1
5083
116
LEU
HB2
-.85
1
5285
113
LEU
HB2
-.85
1
17039
42
LEU
HB2
-.85
2
10290
22
LEU
HB2
-.856
2
18389
140
LEU
HB2
-.876
2
6868
77
LEU
HB2
-.878
1
5177
75
LEU
HB2
-.89
2
10294
22
LEU
HB2
-.89
2
6406
75
LEU
HB2
-.896
2
11595
41
LEU
HB2
-.908
.
17864
77
LEU
HB2
-.93
2
30332
232
LEU
HB2
-.949
2
4448
109
LEU
HB2
-.98
1
19436
83
LEU
HB2
-.982
2
19444
54
LEU
HB2
-.983
2
19806
111
LEU
HB2
-.986
2
19848
10
LEU
HB2
-1.001
2
5850
8
LEU
HB2
-1.002
2
19439
54
LEU
HB2
-1.009
2
16577
22
LEU
HB2
-1.015
2
11211
66
LEU
HB2
-1.016
2
19511
22
LEU
HB2
-1.017
2
19214
108
LEU
HB2
-1.02
1
5564
8
LEU
HB2
-1.03
2
10295
32
LEU
HB2
-1.035
2
15679
65
LEU
HB2
-1.049
1
17147
18
LEU
HB2
-1.065
2
11229
67
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
26995
18
LEU
HB2
-1.101
1
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
25909
6
LEU
HB2
-1.182
2
17452
18
LEU
HB2
-1.2
2
6280
5
LEU
HB2
-1.21
2
27064
71
LEU
HB2
-1.23
.
10288
21
LEU
HB2
-1.248
2
27177
65
LEU
HB2
-1.252
1
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
19822
15
LEU
HB2
.001
.
11559
114
LEU
HB2
.003
2
10213
88
LEU
HB2
.007
2
19219
251
LEU
HB2
.007
2
17369
106
LEU
HB2
.007
2
7300
16
LEU
HB2
.01
2
10289
20
LEU
HB2
.01
2
18235
12
LEU
HB2
.01
1
11587
114
LEU
HB2
.012
2
11588
114
LEU
HB2
.013
2
19778
156
LEU
HB2
.014
.
7008
150
LEU
HB2
.015
.
1586
15
LEU
HB2
.02
2
11232
72
LEU
HB2
.025
2
11308
60
LEU
HB2
.026
2
11560
114
LEU
HB2
.029
2
1171
68
LEU
HB2
.03
2
36014
114
LEU
HB2
.031
2
27165
165
LEU
HB2
.033
2
34005
62
LEU
HB2
.037
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
274
68
LEU
HB2
.05
2
975
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12
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1
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109
LEU
HB2
.5
2
6230
96
LEU
HB2
.5
1
7032
62
LEU
HB2
.5
2
4262
131
LEU
HB2
.5
1
4946
12
LEU
HB2
.5
1
1171
64
LEU
HB2
.5
2
17893
23
LEU
HB2
.5006
.
25059
15
LEU
HB2
.503
2
16992
73
LEU
HB2
.505
1
30185
90
LEU
HB2
.506
2
18624
8
LEU
HB2
.506
2
30332
88
LEU
HB2
.508
2
10032
46
LEU
HB2
.508
2
25127
150
LEU
HB2
.509
2
17324
58
LEU
HB2
.509
2
18874
43
LEU
HB2
.509
2
15961
37
LEU
HB2
.509
2
7220
74
LEU
HB2
.51
2
5225
10
LEU
HB2
.51
1
18618
15
LEU
HB2
.512
.
11292
87
LEU
HB2
.514
2
15369
102
LEU
HB2
.515
2
19169
50
LEU
HB2
.515
2
19777
72
LEU
HB2
.515
.
5396
131
LEU
HB2
.515
1
6295
92
LEU
HB2
.516
1
19626
37
LEU
HB2
.517
1
11083
152
LEU
HB2
.517
2
11504
20
LEU
HB2
.518
1
11256
40
LEU
HB2
.518
2
7310
98
LEU
HB2
.519
2
15802
27
LEU
HB2
.519
2
16366
48
LEU
HB2
.52
2
4682
116
LEU
HB2
.52
.
5601
33
LEU
HB2
.52
2
1719
90
LEU
HB2
.52
2
19625
79
LEU
HB2
.52
2
18627
166
LEU
HB2
.521
2
5398
171
LEU
HB2
.521
2
5668
171
LEU
HB2
.521
2
6876
27
LEU
HB2
.522
2
25158
65
LEU
HB2
.522
1
491
24
LEU
HB2
0
2
25446
88
LEU
HB2
0
.