ALA CB Chemical Shift Outliers

___________________________________________________
ALA CB Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
32563
18.975
9.789
28.8
1.788


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
16874
26
ALA
CB
24.342
1
17518
46
ALA
CB
24.346
1
16665
60
ALA
CB
24.347
1
16662
60
ALA
CB
24.347
1
19099
80
ALA
CB
24.349
1
16470
149
ALA
CB
24.35
1
15826
119
ALA
CB
24.35
1
15800
121
ALA
CB
24.35
1
16447
138
ALA
CB
24.35
1
15034
51
ALA
CB
24.35
1
17268
61
ALA
CB
24.36
1
5267
108
ALA
CB
24.36
1
16630
89
ALA
CB
24.362
1
7024
39
ALA
CB
24.364
.
18138
22
ALA
CB
24.364
1
17242
61
ALA
CB
24.366
1
11281
83
ALA
CB
24.371
1
6515
47
ALA
CB
24.373
1
7257
40
ALA
CB
24.374
1
6373
80
ALA
CB
24.38
1
5946
127
ALA
CB
24.384
1
16305
99
ALA
CB
24.392
1
6311
104
ALA
CB
24.4
1
6646
64
ALA
CB
24.4
1
17038
40
ALA
CB
24.4
1
6447
65
ALA
CB
24.4
1
4486
80
ALA
CB
24.4
1
16682
37
ALA
CB
24.4
1
5250
32
ALA
CB
24.4
1
17597
61
ALA
CB
24.4
1
4834
103
ALA
CB
24.4
1
4136
61
ALA
CB
24.4
1
15543
76
ALA
CB
24.4
1
17577
37
ALA
CB
24.4
1
6376
11
ALA
CB
24.4
1
15407
60
ALA
CB
24.402
1
6376
98
ALA
CB
24.403
1
7024
52
ALA
CB
24.408
.
6074
14
ALA
CB
24.415
1
6939
73
ALA
CB
24.431
.
18775
102
ALA
CB
24.433
1
16673
21
ALA
CB
24.437
1
17959
94
ALA
CB
24.44
1
6838
225
ALA
CB
24.442
1
11522
107
ALA
CB
24.443
1
11106
28
ALA
CB
24.445
1
7357
104
ALA
CB
24.446
1
16451
138
ALA
CB
24.45
1
16679
75
ALA
CB
24.453
1
6917
37
ALA
CB
24.456
1
16788
17
ALA
CB
24.46
1
16089
109
ALA
CB
24.47
1
10072
53
ALA
CB
24.476
1
5019
155
ALA
CB
24.483
1
17410
134
ALA
CB
24.488
1
15403
12
ALA
CB
24.49
1
15248
170
ALA
CB
24.491
1
17320
15
ALA
CB
24.492
1
10164
28
ALA
CB
24.493
1
10071
65
ALA
CB
24.493
1
6923
116
ALA
CB
24.499
1
4834
132
ALA
CB
24.5
1
4092
101
ALA
CB
24.5
1
5300
81
ALA
CB
24.5
1
5038
38
ALA
CB
24.5
1
5389
52
ALA
CB
24.5
1
4451
26
ALA
CB
24.5
1
16643
60
ALA
CB
24.501
1
17607
75
ALA
CB
24.503
1
15820
91
ALA
CB
24.505
.
7236
222
ALA
CB
24.507
1
6645
7
ALA
CB
24.51
1
18044
110
ALA
CB
24.52
1
6014
85
ALA
CB
24.52
1
6032
60
ALA
CB
24.52
.
17388
70
ALA
CB
24.521
1
17285
32
ALA
CB
24.536
1
17866
84
ALA
CB
24.54
1
5242
79
ALA
CB
24.543
1
6357
222
ALA
CB
24.548
1
5073
39
ALA
CB
24.554
.
6628
52
ALA
CB
24.56
1
7138
200
ALA
CB
24.568
.
16347
129
ALA
CB
24.57
1
16982
196
ALA
CB
24.577
1
4264
65
ALA
CB
24.59
1
19297
41
ALA
CB
24.594
1
17373
36
ALA
CB
24.595
1
16595
15
ALA
CB
24.6
1
4343
161
ALA
CB
24.6
1
5202
212
ALA
CB
24.6
1
6406
92
ALA
CB
24.6
1
6250
12
ALA
CB
24.6
1
18788
12
ALA
CB
24.6
1
16682
100
ALA
CB
24.6
1
16585
109
ALA
CB
24.6
1
18602
15
ALA
CB
24.604
1
18109
65
ALA
CB
24.604
1
5967
22
ALA
CB
24.61
.
18653
31
ALA
CB
24.612
1
16685
16
ALA
CB
24.621
1
15295
36
ALA
CB
24.625
1
18320
42
ALA
CB
24.628
1
18396
152
ALA
CB
24.63
1
5627
141
ALA
CB
24.63
1
11209
20
ALA
CB
24.632
1
10004
3
ALA
CB
24.634
1
4819
43
ALA
CB
24.64
1
15849
18
ALA
CB
24.641
1
11152
92
ALA
CB
24.644
1
7022
58
ALA
CB
24.646
1
6932
20
ALA
CB
24.65
1
4264
160
ALA
CB
24.65
1
5758
16
ALA
CB
24.655
1
6974
6
ALA
CB
24.659
.
5270
16
ALA
CB
24.66
1
6700
24
ALA
CB
24.66
.
18013
12
ALA
CB
24.66
1
7116
54
ALA
CB
24.66
1
15762
80
ALA
CB
24.661
1
18415
36
ALA
CB
24.662
1
11077
52
ALA
CB
24.676
1
18390
30
ALA
CB
24.679
1
15232
12
ALA
CB
24.681
1
17498
29
ALA
CB
24.688
1
16905
57
ALA
CB
24.69
1
15922
99
ALA
CB
24.691
1
17029
67
ALA
CB
24.695
1
5570
39
ALA
CB
24.7
1
16051
22
ALA
CB
24.7
1
7054
22
ALA
CB
24.7
1
18232
78
ALA
CB
24.7
1
6034
190
ALA
CB
24.7
1
5785
85
ALA
CB
24.7
1
16154
22
ALA
CB
24.7
1
18908
49
ALA
CB
24.705
1
16464
269
ALA
CB
24.71
1
16464
138
ALA
CB
24.71
1
16578
23
ALA
CB
24.712
1
16578
21
ALA
CB
24.713
1
18108
68
ALA
CB
24.718
1
15110
48
ALA
CB
24.719
1
16598
222
ALA
CB
24.72
1
18555
89
ALA
CB
24.728
1
18222
12
ALA
CB
24.73
1
18761
89
ALA
CB
24.733
1
15793
50
ALA
CB
24.738
1
16585
12
ALA
CB
24.74
1
6613
117
ALA
CB
24.74
1
6758
224
ALA
CB
24.74
1
10195
20
ALA
CB
24.742
1
7059
98
ALA
CB
24.75
1
16097
59
ALA
CB
24.751
1
16516
120
ALA
CB
24.755
1
15426
38
ALA
CB
24.757
.
18303
162
ALA
CB
24.761
1
17996
22
ALA
CB
24.763
1
15901
12
ALA
CB
24.765
1
6800
51
ALA
CB
24.767
1
16451
269
ALA
CB
24.77
1
5789
70
ALA
CB
24.77
1
18109
103
ALA
CB
24.772
1
18692
31
ALA
CB
24.772
1
18602
53
ALA
CB
24.772
1
4122
46
ALA
CB
24.78
1
15823
109
ALA
CB
24.781
1
7055
63
ALA
CB
24.782
1
15706
179
ALA
CB
24.782
1
17105
35
ALA
CB
24.783
1
7383
41
ALA
CB
24.79
.
5567
59
ALA
CB
24.79
1
6140
141
ALA
CB
24.79
1
17998
76
ALA
CB
24.8
1
6368
68
ALA
CB
24.8
1
5971
51
ALA
CB
24.803
1
16447
269
ALA
CB
24.81
1
6693
30
ALA
CB
24.812
1
4901
109
ALA
CB
24.82
1
6973
6
ALA
CB
24.82
.
15001
84
ALA
CB
24.82
1
17233
46
ALA
CB
24.822
1
6574
66
ALA
CB
24.828
1
16442
42
ALA
CB
24.83
1
4577
99
ALA
CB
24.83
1
15684
39
ALA
CB
24.837
.
5758
36
ALA
CB
24.85
1
4664
100
ALA
CB
24.85
1
5270
36
ALA
CB
24.85
1
10010
28
ALA
CB
24.85
1
6310
99
ALA
CB
24.855
.
5055
68
ALA
CB
24.857
1
17210
41
ALA
CB
24.874
1
15850
39
ALA
CB
24.878
1
17493
138
ALA
CB
24.878
1
18207
78
ALA
CB
24.879
1
5606
125
ALA
CB
24.88
1
15901
103
ALA
CB
24.885
1
18788
109
ALA
CB
24.9
1
5628
81
ALA
CB
24.9
1
17577
100
ALA
CB
24.9
1
4394
76
ALA
CB
24.9
1
17994
22
ALA
CB
24.911
1
16939
78
ALA
CB
24.92
1
5347
132
ALA
CB
24.921
1
5161
212
ALA
CB
24.939
.
17649
78
ALA
CB
24.943
.
17279
32
ALA
CB
24.953
1
18208
69
ALA
CB
24.954
1
17648
78
ALA
CB
24.957
1
17214
78
ALA
CB
24.964
1
17493
124
ALA
CB
24.965
1
16379
135
ALA
CB
24.98
1
16840
39
ALA
CB
24.982
1
6505
62
ALA
CB
24.985
1
16305
49
ALA
CB
24.999
1
6226
92
ALA
CB
25
1
5693
39
ALA
CB
25
1
17910
78
ALA
CB
25
1
6971
83
ALA
CB
25
1
16782
80
ALA
CB
25
1
19014
102
ALA
CB
25.004
1
16741
78
ALA
CB
25.02
.
6261
47
ALA
CB
25.02
1
17654
69
ALA
CB
25.041
1
17275
41
ALA
CB
25.045
1
17208
138
ALA
CB
25.049
1
6016
369
ALA
CB
25.05
1
17615
32
ALA
CB
25.07
1
17916
55
ALA
CB
25.07
1
6603
113
ALA
CB
25.071
1
6705
90
ALA
CB
25.083
.
17518
60
ALA
CB
25.094
1
15664
91
ALA
CB
25.1
1
5589
47
ALA
CB
25.1
1
16430
8
ALA
CB
25.108
1
5789
109
ALA
CB
25.11
1
11101
73
ALA
CB
25.111
1
16362
32
ALA
CB
25.123
1
17629
43
ALA
CB
25.126
1
16476
26
ALA
CB
25.15
1
10212
54
ALA
CB
25.152
1
5506
13
ALA
CB
25.16
1
17208
41
ALA
CB
25.168
1
16219
47
ALA
CB
25.17
1
17410
60
ALA
CB
25.171
1
6738
23
ALA
CB
25.176
1
18678
47
ALA
CB
25.18
1
10239
153
ALA
CB
25.191
1
10238
144
ALA
CB
25.201
1
10236
98
ALA
CB
25.203
1
17245
53
ALA
CB
25.221
1
16009
70
ALA
CB
25.231
1
10237
98
ALA
CB
25.242
1
16946
32
ALA
CB
25.249
1
15477
78
ALA
CB
25.258
1
15694
76
ALA
CB
25.266
1
17623
159
ALA
CB
25.267
1
10010
29
ALA
CB
25.27
1
17274
65
ALA
CB
25.272
1
18711
66
ALA
CB
25.273
1
5315
51
ALA
CB
25.273
1
18908
108
ALA
CB
25.279
1
10235
98
ALA
CB
25.299
1
15628
10
ALA
CB
25.299
1
17210
138
ALA
CB
25.299
1
5799
186
ALA
CB
25.3
1
16600
111
ALA
CB
25.3
1
5666
110
ALA
CB
25.3
1
15209
17
ALA
CB
25.3
1
5820
104
ALA
CB
25.34
.
11104
63
ALA
CB
25.348
1
15927
33
ALA
CB
25.352
1
17507
6
ALA
CB
25.36
1
15779
61
ALA
CB
25.389
1
17829
23
ALA
CB
25.396
1
5042
49
ALA
CB
25.4
1
6971
81
ALA
CB
25.4
1
15475
52
ALA
CB
25.4
1
16928
33
ALA
CB
25.425
1
16372
58
ALA
CB
25.44
1
5823
21
ALA
CB
25.45
1
5821
21
ALA
CB
25.45
1
5940
84
ALA
CB
25.45
1
16630
32
ALA
CB
25.464
1
18039
76
ALA
CB
25.47
1
4367
165
ALA
CB
25.5
1
4264
65
ALA
CB
25.53
1
4519
49
ALA
CB
25.555
1
17811
63
ALA
CB
25.556
1
11107
62
ALA
CB
25.56
1
16188
57
ALA
CB
25.591
1
16970
41
ALA
CB
25.638
1
5794
43
ALA
CB
25.655
1
4367
221
ALA
CB
25.7
1
4091
125
ALA
CB
25.7
1
4740
12
ALA
CB
25.7
1
10118
42
ALA
CB
25.734
1
6786
95
ALA
CB
25.749
1
5223
43
ALA
CB
25.774
.
6447
12
ALA
CB
25.8
1
5055
66
ALA
CB
25.823
1
16997
37
ALA
CB
25.847
1
15807
43
ALA
CB
25.866
1
15020
137
ALA
CB
25.88
1
6712
12
ALA
CB
25.881
1
4860
105
ALA
CB
25.9
1
15664
42
ALA
CB
25.9
1
11457
75
ALA
CB
25.921
1
6019
41
ALA
CB
25.927
1
18887
7
ALA
CB
25.93
.
5935
145
ALA
CB
25.947
1
16989
50
ALA
CB
25.985
1
4791
88
ALA
CB
26
1
6311
200
ALA
CB
26
1
6090
95
ALA
CB
26.006
1
5226
41
ALA
CB
26.006
1
10004
6
ALA
CB
26.045
1
11113
59
ALA
CB
26.081
1
16444
115
ALA
CB
26.101
1
11400
60
ALA
CB
26.178
1
15061
165
ALA
CB
26.218
1
15248
212
ALA
CB
26.266
1
16673
223
ALA
CB
26.276
1
4340
25
ALA
CB
26.3
1
11413
57
ALA
CB
26.33
1
16379
125
ALA
CB
26.35
1
18375
70
ALA
CB
26.39
1
6250
90
ALA
CB
26.4
1
7271
98
ALA
CB
26.462
1
18108
82
ALA
CB
26.48
1
5595
36
ALA
CB
26.49
1
17447
39
ALA
CB
26.559
1
6727
43
ALA
CB
26.6
1
5799
96
ALA
CB
26.7
1
18108
88
ALA
CB
26.893
1
18993
96
ALA
CB
27.11
1
6505
64
ALA
CB
27.146
1
15783
41
ALA
CB
27.376
.
16475
83
ALA
CB
27.43
1
5935
193
ALA
CB
27.821
1
11285
59
ALA
CB
27.884
1
17614
172
ALA
CB
28.23
1
4740
41
ALA
CB
28.4
1
17507
171
ALA
CB
28.8
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
6586
45
ALA
CB
10.143
1
6586
116
ALA
CB
10.356
1
6586
102
ALA
CB
10.781
1
6586
81
ALA
CB
10.852
1
6586
68
ALA
CB
10.852
1
5312
48
ALA
CB
11.3
1
6586
132
ALA
CB
11.347
1
6586
125
ALA
CB
11.572
1
5547
89
ALA
CB
11.6
1
6586
2
ALA
CB
11.697
1
6586
90
ALA
CB
11.843
1
7308
132
ALA
CB
12
1
16884
68
ALA
CB
12.4
1
5312
50
ALA
CB
12.5
1
16884
66
ALA
CB
12.7
1
16940
78
ALA
CB
12.87
1
7308
21
ALA
CB
12.9
1
18486
56
ALA
CB
13.041
1
5752
153
ALA
CB
13.044
1
11084
116
ALA
CB
13.131
1
6904
28
ALA
CB
13.15
1
16114
55
ALA
CB
13.252
1
11000
29
ALA
CB
13.31
1
11199
15
ALA
CB
13.394
1
11000
6
ALA
CB
13.41
1
15070
49
ALA
CB
13.43
1
16310
22
ALA
CB
13.49
1
5312
11
ALA
CB
13.5
1
16884
69
ALA
CB
13.5
1
15782
81
ALA
CB
13.6
1
6586
62
ALA
CB
9.789
1