LEU CD2 Chemical Shift Outliers

___________________________________________________
LEU CD2 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
49087
24.110
.28
116.3
2.156


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
11055
72
LEU
CD2
116.3
2
30133
35
LEU
CD2
31.339
9
30446
4
LEU
CD2
32.515
.
30447
4
LEU
CD2
32.515
.
15874
15
LEU
CD2
40.921
1
15873
15
LEU
CD2
40.921
1
15873
52
LEU
CD2
41.434
1
15874
52
LEU
CD2
41.434
1
15873
27
LEU
CD2
41.726
1
15874
27
LEU
CD2
41.726
1
5791
6
LEU
CD2
41.77
1
15873
66
LEU
CD2
42.593
1
15874
66
LEU
CD2
42.593
1
15873
42
LEU
CD2
43.18
1
15874
42
LEU
CD2
43.18
1
15873
29
LEU
CD2
43.56
1
15874
29
LEU
CD2
43.56
1
15874
20
LEU
CD2
43.779
1
15873
20
LEU
CD2
43.779
1
15874
33
LEU
CD2
43.788
1
15873
33
LEU
CD2
43.788
1
15874
16
LEU
CD2
44.867
1
15873
16
LEU
CD2
44.867
1
15874
60
LEU
CD2
45.483
1
15873
60
LEU
CD2
45.483
1
15873
12
LEU
CD2
45.573
1
15874
12
LEU
CD2
45.573
1
18951
42
LEU
CD2
49.295
1
18951
17
LEU
CD2
49.295
1
18951
3
LEU
CD2
49.795
1
18951
20
LEU
CD2
49.845
1
18951
43
LEU
CD2
49.915
1
25382
47
LEU
CD2
50.272
.
26593
93
LEU
CD2
50.34
2
18951
26
LEU
CD2
50.375
1
25382
84
LEU
CD2
50.417
.
25382
33
LEU
CD2
50.814
.
25382
24
LEU
CD2
50.938
.
25382
73
LEU
CD2
50.995
.
19716
23
LEU
CD2
51.1998
2
25382
59
LEU
CD2
51.449
.
18951
40
LEU
CD2
52.035
1
15877
11
LEU
CD2
52.534
2
34022
85
LEU
CD2
54.3277
.
26552
110
LEU
CD2
54.3277
.
34022
63
LEU
CD2
54.6087
.
26552
88
LEU
CD2
54.6087
.
19994
5
LEU
CD2
54.736
.
26552
42
LEU
CD2
54.7887
.
34022
17
LEU
CD2
54.7887
.
18340
14
LEU
CD2
55.0153
1
18340
8
LEU
CD2
55.1355
1
26552
126
LEU
CD2
55.2427
.
34022
101
LEU
CD2
55.2427
.
26552
32
LEU
CD2
55.3807
.
34022
7
LEU
CD2
55.3807
.
26552
78
LEU
CD2
55.7037
.
34022
53
LEU
CD2
55.7037
.
34022
30
LEU
CD2
55.7867
.
26552
55
LEU
CD2
55.7867
.
34022
133
LEU
CD2
56.6127
.
26552
158
LEU
CD2
56.6127
.
34022
82
LEU
CD2
56.6717
.
26552
107
LEU
CD2
56.6717
.
34022
57
LEU
CD2
57.6977
.
26552
82
LEU
CD2
57.6977
.
5631
85
LEU
CD2
57.8
1
5631
59
LEU
CD2
58.4
1
5631
86
LEU
CD2
58.4
1
5631
8
LEU
CD2
59.5
1
4150
73
LEU
CD2
59.539
.
5631
60
LEU
CD2
60.1
1
5631
23
LEU
CD2
60.6
1
5631
95
LEU
CD2
61.2
1
4150
24
LEU
CD2
62.782
.
4150
39
LEU
CD2
63.537
.
4150
12
LEU
CD2
63.704
.
4150
20
LEU
CD2
64.257
.
4150
26
LEU
CD2
64.564
.
4649
78
LEU
CD2
64.922
.
5179
11
LEU
CD2
71.18
.
5179
36
LEU
CD2
71.98
.
5179
38
LEU
CD2
72.98
.
5179
46
LEU
CD2
73.28
.
5179
13
LEU
CD2
73.48
.


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
18982
11
LEU
CD2
.28
1
18982
7
LEU
CD2
.471
1
16534
46
LEU
CD2
.622
1
25681
36
LEU
CD2
1.363
.
26012
177
LEU
CD2
10.193
.
18388
17
LEU
CD2
11.493
2
15487
54
LEU
CD2
11.706
.
30133
84
LEU
CD2
11.765
9
27055
11
LEU
CD2
11.81
.
4431
42
LEU
CD2
12.5
2
6727
31
LEU
CD2
12.946
2
5377
12
LEU
CD2
12.95
2
34131
60
LEU
CD2
13.167
1
16115
127
LEU
CD2
13.187
2
17576
152
LEU
CD2
13.212
2
17582
152
LEU
CD2
13.42
2
4839
33
LEU
CD2
13.59
9
17067
108
LEU
CD2
14.1
1
4431
40
LEU
CD2
14.2
2
6531
9
LEU
CD2
14.44
.
4431
96
LEU
CD2
14.5
2
30133
178
LEU
CD2
14.626
9
18692
17
LEU
CD2
14.8
1
18435
105
LEU
CD2
14.86
1
4953
49
LEU
CD2
14.9
1
17425
45
LEU
CD2
15.1575
1
15487
87
LEU
CD2
15.196
.
17009
62
LEU
CD2
15.247
2
16597
2
LEU
CD2
15.6
2
25157
102
LEU
CD2
15.8
2
5983
123
LEU
CD2
15.9
1
4317
69
LEU
CD2
16
2
4431
56
LEU
CD2
16.4
2
5866
82
LEU
CD2
16.4
2
5312
66
LEU
CD2
16.4
2
19586
116
LEU
CD2
16.482
1
19858
62
LEU
CD2
16.5
1
15949
85
LEU
CD2
16.806
.
36048
89
LEU
CD2
16.87
.
1977
75
LEU
CD2
16.91
1
25379
92
LEU
CD2
16.938
1
15813
99
LEU
CD2
16.975
2
6944
98
LEU
CD2
16.988
.
1975
75
LEU
CD2
16.99
1
25379
33
LEU
CD2
16.996
1
6114
101
LEU
CD2
17
1
5755
20
LEU
CD2
17
1
5000
7
LEU
CD2
17.02
1
18027
39
LEU
CD2
17.031
1
16114
59
LEU
CD2
17.057
2
4330
158
LEU
CD2
17.121
.
16971
53
LEU
CD2
17.13
1
7019
28
LEU
CD2
17.216
1
25760
79
LEU
CD2
17.232
.
19664
185
LEU
CD2
17.266
1
17900
30
LEU
CD2
17.282
1
4136
20
LEU
CD2
17.3
2
5225
20
LEU
CD2
17.31
2
16884
51
LEU
CD2
17.4
1
11034
26
LEU
CD2
17.448
1
30133
23
LEU
CD2
17.448
9
4583
21
LEU
CD2
17.45
.
10260
68
LEU
CD2
17.55
2
11175
58
LEU
CD2
17.6
1
25132
121
LEU
CD2
17.604
1
25681
26
LEU
CD2
2.058
.
19737
21
LEU
CD2
5.973
1
4448
80
LEU
CD2
6
1
17067
60
LEU
CD2
6.8
1
11034
55
LEU
CD2
9.86
1