ALA CB Chemical Shift Outliers

___________________________________________________
ALA CB Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
66994
19.055
-40.993
318.868
3.147


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
4232
24
ALA
CB
28.73
1
4232
20
ALA
CB
28.75
1
11596
29
ALA
CB
28.767
1
17507
171
ALA
CB
28.8
1
4232
8
ALA
CB
28.81
1
27052
24
ALA
CB
28.857
.
15882
87
ALA
CB
29.097
1
4232
10
ALA
CB
29.18
1
4232
12
ALA
CB
29.42
1
27285
151
ALA
CB
30.072
1
4232
31
ALA
CB
30.12
1
4232
25
ALA
CB
30.14
1
16729
226
ALA
CB
30.366
1
16729
108
ALA
CB
30.686
1
16729
91
ALA
CB
31.089
1
11453
24
ALA
CB
31.887
1
25442
11
ALA
CB
316.774
.
25442
33
ALA
CB
318.31
.
25442
5
ALA
CB
318.868
.
4230
28
ALA
CB
32
.
27108
59
ALA
CB
32.364
.
4697
4
ALA
CB
32.985
.
11453
46
ALA
CB
34.781
1
4232
1
ALA
CB
36.13
1
26871
151
ALA
CB
36.4024
1
16729
166
ALA
CB
36.446
1
15874
54
ALA
CB
36.769
1
15873
54
ALA
CB
36.769
1
18609
195
ALA
CB
36.772
1
16729
51
ALA
CB
36.916
1
18609
189
ALA
CB
37.172
1
17626
64
ALA
CB
37.22
1
16729
296
ALA
CB
37.224
1
15873
63
ALA
CB
37.243
1
15874
63
ALA
CB
37.243
1
15874
13
ALA
CB
37.456
1
15873
13
ALA
CB
37.456
1
16729
315
ALA
CB
37.5
1
18637
90
ALA
CB
37.817
1
7218
58
ALA
CB
37.827
.
15874
51
ALA
CB
38.063
1
15873
51
ALA
CB
38.063
1
4781
30
ALA
CB
38.162
1
7280
36
ALA
CB
38.7
1
5368
132
ALA
CB
38.7
1
15873
41
ALA
CB
39.091
1
15874
41
ALA
CB
39.091
1
4781
25
ALA
CB
39.146
1
15873
17
ALA
CB
39.296
1
15874
17
ALA
CB
39.296
1
16729
273
ALA
CB
39.445
1
4781
54
ALA
CB
39.509
1
16729
158
ALA
CB
40.03
1
18922
10
ALA
CB
40.034
.
25640
83
ALA
CB
40.141
1
15960
41
ALA
CB
40.32
.
16729
132
ALA
CB
40.586
1
16729
58
ALA
CB
40.944
1
16729
79
ALA
CB
41.09
1
18601
270
ALA
CB
41.09
1
17626
63
ALA
CB
41.26
1
16729
337
ALA
CB
41.301
1
11453
74
ALA
CB
41.352
1
16729
231
ALA
CB
41.482
1
4232
60
ALA
CB
41.6
1
16937
192
ALA
CB
41.962
1
16367
171
ALA
CB
42.14
1
18235
30
ALA
CB
42.3
1
16367
89
ALA
CB
42.51
1
16937
163
ALA
CB
42.713
1
16367
173
ALA
CB
42.73
1
16367
166
ALA
CB
42.73
1
16367
146
ALA
CB
42.75
1
18951
44
ALA
CB
42.811
1
16937
65
ALA
CB
42.812
1
26876
15
ALA
CB
43.015
1
16937
64
ALA
CB
43.068
1
16367
208
ALA
CB
43.08
1
17627
59
ALA
CB
43.14
1
16937
44
ALA
CB
43.66
1
16937
249
ALA
CB
43.804
1
16937
55
ALA
CB
43.835
1
16937
125
ALA
CB
44.099
1
16367
225
ALA
CB
44.2
1
16937
117
ALA
CB
44.21
1
18951
34
ALA
CB
44.22
1
16937
209
ALA
CB
44.227
1
16937
13
ALA
CB
44.244
1
16937
133
ALA
CB
44.253
1
18951
25
ALA
CB
44.275
1
16937
90
ALA
CB
44.316
1
4991
50
ALA
CB
44.68
1
16937
171
ALA
CB
44.801
1
16937
174
ALA
CB
44.831
1
15083
42
ALA
CB
44.86
1
16367
178
ALA
CB
45.05
1
16367
67
ALA
CB
45.2
1
16937
247
ALA
CB
45.21
1
18951
7
ALA
CB
45.395
1
18951
31
ALA
CB
45.505
1
16937
15
ALA
CB
45.878
1
15835
69
ALA
CB
47.049
1
16937
48
ALA
CB
47.107
1
6803
18
ALA
CB
47.4
1
16937
203
ALA
CB
47.462
1
16937
244
ALA
CB
47.918
1
16367
11
ALA
CB
48.06
1
16937
253
ALA
CB
48.11
1
16937
73
ALA
CB
48.211
1
16937
202
ALA
CB
48.259
1
16937
177
ALA
CB
48.374
1
16937
278
ALA
CB
48.967
1
34022
75
ALA
CB
50.1677
.
26552
100
ALA
CB
50.1677
.
34022
12
ALA
CB
51.4877
.
26552
37
ALA
CB
51.4877
.
34022
5
ALA
CB
51.5117
.
26552
30
ALA
CB
51.5117
.
34022
139
ALA
CB
51.8777
.
26552
164
ALA
CB
51.8777
.
26552
54
ALA
CB
53.4577
.
34022
29
ALA
CB
53.4577
.
26557
140
ALA
CB
53.8
.
26552
147
ALA
CB
54.2427
.
34022
122
ALA
CB
54.2427
.
4617
111
ALA
CB
55.83
.
34022
152
ALA
CB
55.9607
.
26552
177
ALA
CB
55.9607
.
4150
62
ALA
CB
59.013
.
34042
39
ALA
CB
59.077
.
34042
140
ALA
CB
59.164
.
34042
74
ALA
CB
59.604
.
25560
53
ALA
CB
60.31
1
34042
128
ALA
CB
60.441
.
34042
49
ALA
CB
60.554
.
4150
50
ALA
CB
60.754
.
34042
139
ALA
CB
61.025
.
16729
217
ALA
CB
63.572
1
16729
89
ALA
CB
63.909
1
16729
144
ALA
CB
63.971
1
4150
101
ALA
CB
64.031
.
5179
31
ALA
CB
66.08
.
5179
3
ALA
CB
66.78
.
5179
51
ALA
CB
66.78
.
5179
62
ALA
CB
67.18
.
5179
49
ALA
CB
67.28
.
6732
142
ALA
CB
67.519
.
19458
132
ALA
CB
68.7096
.
16729
123
ALA
CB
69.179
1
17016
55
ALA
CB
72.78
1
17016
50
ALA
CB
73.1
1
17016
91
ALA
CB
73.4
1
17016
51
ALA
CB
73.47
1
17016
17
ALA
CB
73.54
1
17016
18
ALA
CB
73.62
1
17016
53
ALA
CB
73.65
1
17016
130
ALA
CB
73.7
1
17016
265
ALA
CB
73.78
1
17016
87
ALA
CB
73.781
1
17016
257
ALA
CB
73.88
1
25382
64
ALA
CB
73.963
.
25382
38
ALA
CB
74.478
.
27121
276
ALA
CB
74.664
.
27121
211
ALA
CB
75.211
.
27121
290
ALA
CB
75.34
.
6750
24
ALA
CB
85.334
1
26801
123
ALA
CB
88.953
1
4232
90
ALA
CB
99
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
7091
33
ALA
CB
-40.993
.
26593
78
ALA
CB
1.09
1
26593
35
ALA
CB
1.195
1
18982
12
ALA
CB
1.335
1
26593
84
ALA
CB
1.507
1
19063
38
ALA
CB
6.606
.
27520
108
ALA
CB
6.907
1
30133
100
ALA
CB
7.721
9
19063
99
ALA
CB
7.919
.
19063
36
ALA
CB
8.749
.
19063
74
ALA
CB
8.887
.
19063
53
ALA
CB
8.956
.
19063
71
ALA
CB
8.956
.
19063
93
ALA
CB
9.509
.