ALA HB Chemical Shift Outliers

___________________________________________________
ALA HB Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
14739
1.359
-.76
3.115
0.256


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
4378
104
ALA
HB
2.13
1
4378
127
ALA
HB
2.14
1
7360
72
ALA
HB
2.17
1
665
15
ALA
HB
2.19
1
664
15
ALA
HB
2.2
1
667
21
ALA
HB
2.23
1
6147
75
ALA
HB
2.348
1
1205
71
ALA
HB
2.43
1
1182
65
ALA
HB
2.44
1
1181
65
ALA
HB
2.45
1
1102
70
ALA
HB
2.46
1
2006
70
ALA
HB
2.46
1
1101
65
ALA
HB
2.46
1
1183
70
ALA
HB
2.5
1
1184
70
ALA
HB
2.5
1
6728
92
ALA
HB
2.53
1
4060
130
ALA
HB
2.56
1
6056
11
ALA
HB
2.565
1
293
90
ALA
HB
2.63
1
5489
3
ALA
HB
2.702
1
15010
66
ALA
HB
3.029
1
7059
102
ALA
HB
3.115
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
1663
69
ALA
HB
-.02
1
15280
33
ALA
HB
-.023
1
5836
36
ALA
HB
-.033
1
6354
33
ALA
HB
-.04
1
7306
55
ALA
HB
-.041
1
6053
61
ALA
HB
-.05
1
15419
61
ALA
HB
-.051
1
7305
55
ALA
HB
-.065
1
15013
40
ALA
HB
-.068
.
6475
16
ALA
HB
-.088
1
4925
61
ALA
HB
-.09
1
4143
19
ALA
HB
-.097
1
5798
74
ALA
HB
-.112
1
6047
97
ALA
HB
-.13
1
15482
30
ALA
HB
-.145
1
15341
17
ALA
HB
-.186
1
6055
97
ALA
HB
-.19
1
6709
64
ALA
HB
-.192
1
7256
34
ALA
HB
-.2
1
7310
64
ALA
HB
-.218
1
5628
83
ALA
HB
-.25
1
1920
1
ALA
HB
-.26
1
4081
75
ALA
HB
-.26
1
4478
70
ALA
HB
-.31
1
6439
38
ALA
HB
-.342
1
15280
64
ALA
HB
-.343
1
15020
137
ALA
HB
-.355
1
5388
67
ALA
HB
-.38
1
7000
26
ALA
HB
-.38
1
5807
57
ALA
HB
-.39
1
2024
11
ALA
HB
-.39
1
1921
1
ALA
HB
-.43
1
5165
32
ALA
HB
-.431
1
5554
120
ALA
HB
-.44
1
5942
28
ALA
HB
-.444
1
6640
22
ALA
HB
-.49
1
5497
59
ALA
HB
-.55
1
15627
14
ALA
HB
-.558
1
65
11
ALA
HB
-.56
1
7083
41
ALA
HB
-.562
1
5524
94
ALA
HB
-.73
1
6972
29
ALA
HB
-.76
1
15173
43
ALA
HB
.003
1
5393
48
ALA
HB
.007
1
6438
23
ALA
HB
.01
1
4478
56
ALA
HB
.01
1
5224
77
ALA
HB
.02
1
6884
25
ALA
HB
.02
1
133
87
ALA
HB
.02
1
6406
92
ALA
HB
.029
1
6371
135
ALA
HB
.03
1
6231
94
ALA
HB
.03
1
4173
87
ALA
HB
.04
1
5567
46
ALA
HB
.04
1
5628
108
ALA
HB
.04
1
15161
23
ALA
HB
.055
1
4589
13
ALA
HB
.06
.
7256
73
ALA
HB
.06
1
4045
74
ALA
HB
.07
1
5659
41
ALA
HB
.08
1
4022
142
ALA
HB
.08
1
6221
107
ALA
HB
.088
1
4036
32
ALA
HB
.09
1
5709
95
ALA
HB
.09
1
6644
154
ALA
HB
.09
1
5364
66
ALA
HB
.1
1
6709
33
ALA
HB
.107
1
7285
5
ALA
HB
.11
1
7119
91
ALA
HB
.115
1
6711
140
ALA
HB
.12
1
5038
126
ALA
HB
.12
1
15002
61
ALA
HB
.139
.
1580
142
ALA
HB
.14
1
7102
29
ALA
HB
.14
1
5038
122
ALA
HB
.14
1
4925
30
ALA
HB
.141
1
5577
159
ALA
HB
.142
.
6762
39
ALA
HB
.144
.
6762
39
ALA
HB
.144
.
5483
94
ALA
HB
.147
1
7189
18
ALA
HB
.147
1
7189
18
ALA
HB
.147
1
6912
27
ALA
HB
.15
1
5078
69
ALA
HB
.15
1
6003
80
ALA
HB
.15
1
6964
122
ALA
HB
.15
1
5819
55
ALA
HB
.16
1
5761
6
ALA
HB
.16
1
4036
3
ALA
HB
.16
1
6190
82
ALA
HB
.166
.
5000
97
ALA
HB
.17
1
6221
97
ALA
HB
.17
1
5552
101
ALA
HB
.17
1
7055
51
ALA
HB
.171
1
5047
42
ALA
HB
.177
1
6053
30
ALA
HB
.18
1
2476
120
ALA
HB
.18
1
6658
64
ALA
HB
.181
1
5308
29
ALA
HB
.186
1
15627
79
ALA
HB
.191
1
15595
128
ALA
HB
.193
1
4886
150
ALA
HB
.2
1
3322
5
ALA
HB
.21
1
6004
105
ALA
HB
.21
1
5391
37
ALA
HB
.21
.
6971
62
ALA
HB
.22
1
5981
86
ALA
HB
.223
1
7094
27
ALA
HB
.229
1
4463
13
ALA
HB
.23
1
5309
9
ALA
HB
.23
1
6406
91
ALA
HB
.236
1
5165
30
ALA
HB
.249
1
4101
32
ALA
HB
.25
1
7009
130
ALA
HB
.257
.
6047
111
ALA
HB
.26
1
5177
105
ALA
HB
.26
1
15491
61
ALA
HB
.262
1
7000
75
ALA
HB
.27
1
6786
70
ALA
HB
.272
1
5165
100
ALA
HB
.272
1
6518
99
ALA
HB
.28
1
7103
152
ALA
HB
.28
1
4902
20
ALA
HB
.29
1
6055
111
ALA
HB
.29
1
6292
8
ALA
HB
.29
1
15167
12
ALA
HB
.3
1
5241
26
ALA
HB
.3
1
6079
35
ALA
HB
.3
1
15097
55
ALA
HB
.3
1
5222
36
ALA
HB
.3
1
5792
13
ALA
HB
.3
1
6090
70
ALA
HB
.305
1
6971
27
ALA
HB
.31
1
5312
77
ALA
HB
.32
1
15568
52
ALA
HB
.321
1
5754
109
ALA
HB
.323
1
6055
118
ALA
HB
.33
1
5943
36
ALA
HB
.334
1
15446
88
ALA
HB
.339
2
5710
24
ALA
HB
.344
1
6711
136
ALA
HB
.35
1
4668
117
ALA
HB
.35
1
6125
191
ALA
HB
.35
1
4732
19
ALA
HB
.35
1
6910
115
ALA
HB
.35
1
15327
82
ALA
HB
.35
1
15265
14
ALA
HB
.35
1
62
29
ALA
HB
.35
1
15542
123
ALA
HB
.358
1
5237
37
ALA
HB
.359
1
4721
58
ALA
HB
.36
1
7266
54
ALA
HB
.36
1
4446
26
ALA
HB
.36
.
6047
118
ALA
HB
.37
1
15347
69
ALA
HB
.37
1
5151
27
ALA
HB
.37
1
4158
37
ALA
HB
.37
1
6318
47
ALA
HB
.37
1
4782
32
ALA
HB
.38
1
15329
98
ALA
HB
.38
1
5225
4
ALA
HB
.38
1
6760
85
ALA
HB
.38
1
4901
34
ALA
HB
.38
1
5537
51
ALA
HB
.38
1
6620
170
ALA
HB
.385
1
6955
82
ALA
HB
.386
1
6280
26
ALA
HB
.388
1
7271
123
ALA
HB
.388
1
7058
46
ALA
HB
.389
1
6318
64
ALA
HB
.4
1
7231
172
ALA
HB
.407
1
15055
48
ALA
HB
.41
1
5202
116
ALA
HB
.41
1
5524
91
ALA
HB
.41
1
6117
41
ALA
HB
.41
1
15306
28
ALA
HB
.411
2
10027
30
ALA
HB
.411
1
6573
9
ALA
HB
.416
.
4782
57
ALA
HB
.42
1
4348
35
ALA
HB
.42
1
5754
11
ALA
HB
.425
1
4581
14
ALA
HB
.425
1
6976
27
ALA
HB
.428
1
5821
57
ALA
HB
.43
1
5807
62
ALA
HB
.43
1
6560
40
ALA
HB
.43
.
5823
57
ALA
HB
.43
1
15207
139
ALA
HB
.432
1
15404
69
ALA
HB
.436
1
5132
41
ALA
HB
.439
.
15060
40
ALA
HB
.44
1
4734
19
ALA
HB
.44
1
5524
36
ALA
HB
.44
1
15303
47
ALA
HB
.44
1
4972
73
ALA
HB
.45
1
4880
102
ALA
HB
.45
1
5334
120
ALA
HB
.452
1
7107
78
ALA
HB
.456
1
5056
43
ALA
HB
.457
1
6079
52
ALA
HB
.458
1
1205
94
ALA
HB
.46
1
1120
49
ALA
HB
.46
1
5661
85
ALA
HB
.46
1
6322
42
ALA
HB
.469
1
257
29
ALA
HB
.47
1
6001
99
ALA
HB
.47
1
256
28
ALA
HB
.47
1
15288
92
ALA
HB
.47
1
4622
45
ALA
HB
.47
.
6120
142
ALA
HB
.47
1
5692
22
ALA
HB
.47
1
15354
19
ALA
HB
.473
1
6804
48
ALA
HB
.48
1
6221
35
ALA
HB
.482
1
15154
70
ALA
HB
.484
1
15419
49
ALA
HB
.487
1
6398
39
ALA
HB
.489
1
4325
49
ALA
HB
.49
4
7054
119
ALA
HB
.49
1
4086
101
ALA
HB
.49
1
4701
109
ALA
HB
.49
1
4325
107
ALA
HB
.49
4
6173
79
ALA
HB
.491
1
6724
117
ALA
HB
.492
.
6333
61
ALA
HB
.493
1
5758
44
ALA
HB
.496
1
5617
7
ALA
HB
.5
1
5235
69
ALA
HB
.5
1
4463
34
ALA
HB
.5
1
4324
48
ALA
HB
.5
1
4023
61
ALA
HB
.5
1
6255
28
ALA
HB
.502
1
4156
41
ALA
HB
.51
1
5267
64
ALA
HB
.51
1
4348
25
ALA
HB
.51
1
4766
13
ALA
HB
.51
.
6806
48
ALA
HB
.51
1
15412
10
ALA
HB
.515
1
7078
7
ALA
HB
.516
1
15020
141
ALA
HB
.516
1
2575
26
ALA
HB
.52
1
5397
48
ALA
HB
.52
1
5524
72
ALA
HB
.52
1
1153
81
ALA
HB
.52
1
6102
45
ALA
HB
.52
1
6573
16
ALA
HB
.526
.
5940
72
ALA
HB
.526
1
4782
41
ALA
HB
.53
1
6231
26
ALA
HB
.53
1
4920
25
ALA
HB
.53
1
6460
17
ALA
HB
.535
1
15335
82
ALA
HB
.537
1
6138
61
ALA
HB
.538
1
6310
99
ALA
HB
.539
.
4740
47
ALA
HB
.54
1
6971
64
ALA
HB
.54
1
5295
31
ALA
HB
.54
.
6986
6
ALA
HB
.54
1
5650
46
ALA
HB
.541
1
6988
32
ALA
HB
.542
1
15412
5
ALA
HB
.547
1
6611
88
ALA
HB
.55
1
5049
78
ALA
HB
.55
1
5225
5
ALA
HB
.55
1
6711
56
ALA
HB
.55
1
6003
99
ALA
HB
.55
1
6338
54
ALA
HB
.553
1
6075
20
ALA
HB
.56
1
5807
100
ALA
HB
.56
1
6282
11
ALA
HB
.56
1
15347
44
ALA
HB
.56
1
6705
100
ALA
HB
.562
.
5680
51
ALA
HB
.563
1
6936
82
ALA
HB
.563
1
5242
26
ALA
HB
.563
1
6864
73
ALA
HB
.566
1
15092
141
ALA
HB
.566
1
6744
71
ALA
HB
.566
1
2384
5
ALA
HB
.57
1
6213
73
ALA
HB
.57
1
6760
93
ALA
HB
.57
1
6122
26
ALA
HB
.573
1
5686
156
ALA
HB
.5776
1
5393
24
ALA
HB
.579
1
6680
48
ALA
HB
.579
1
4321
80
ALA
HB
.58
1
6393
49
ALA
HB
.58
1
4264
73
ALA
HB
.58
1
6531
84
ALA
HB
.581
.
6003
136
ALA
HB
.582
1
5334
52
ALA
HB
.583
1