HIS HB3 Chemical Shift Outliers

___________________________________________________
HIS HB3 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
15306
3.098
-6.2
38.5
1.079


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
4602
63
HIS
HB3
10.01
2
16443
22
HIS
HB3
10.061
1
1207
61
HIS
HB3
10.07
1
5625
25
HIS
HB3
10.57
2
6634
25
HIS
HB3
10.64
2
4837
53
HIS
HB3
10.83
2
1752
93
HIS
HB3
11.2
2
25477
17
HIS
HB3
11.352
1
292
93
HIS
HB3
11.68
2
4837
95
HIS
HB3
11.89
1
25477
69
HIS
HB3
11.967
1
956
18
HIS
HB3
12
2
5279
66
HIS
HB3
12.385
.
4435
87
HIS
HB3
12.5
1
4744
17
HIS
HB3
12.762
.
5279
17
HIS
HB3
12.88
.
25477
31
HIS
HB3
12.897
1
4435
38
HIS
HB3
12.95
2
1719
23
HIS
HB3
13.27
1
6634
34
HIS
HB3
13.7
2
4435
55
HIS
HB3
13.86
1
1808
170
HIS
HB3
13.9
1
17903
23
HIS
HB3
13.912
.
5625
34
HIS
HB3
13.97
2
1736
18
HIS
HB3
13.99
2
1775
18
HIS
HB3
14.03
1
1777
18
HIS
HB3
14.05
1
1779
18
HIS
HB3
14.06
1
1781
18
HIS
HB3
14.07
1
4744
30
HIS
HB3
14.117
.
317
18
HIS
HB3
14.2
1
1785
18
HIS
HB3
14.25
1
1783
18
HIS
HB3
14.26
1
1787
18
HIS
HB3
14.27
1
499
18
HIS
HB3
14.3
2
5279
30
HIS
HB3
14.334
.
1789
18
HIS
HB3
14.35
1
6634
83
HIS
HB3
14.42
2
5625
83
HIS
HB3
14.51
2
1889
175
HIS
HB3
14.6
2
1171
18
HIS
HB3
14.6
2
5660
18
HIS
HB3
14.6
2
1841
175
HIS
HB3
14.7
2
16443
52
HIS
HB3
14.815
1
274
18
HIS
HB3
14.82
2
1791
22
HIS
HB3
14.87
1
1194
23
HIS
HB3
14.9
2
1793
22
HIS
HB3
14.9
1
1795
22
HIS
HB3
14.9
1
1192
22
HIS
HB3
14.9
2
330
23
HIS
HB3
14.9
2
1839
175
HIS
HB3
14.9
2
1797
22
HIS
HB3
14.93
1
346
23
HIS
HB3
14.96
1
332
23
HIS
HB3
15
2
331
23
HIS
HB3
15
2
16443
34
HIS
HB3
15.344
1
4744
53
HIS
HB3
15.395
.
5279
53
HIS
HB3
15.547
.
5172
15
HIS
HB3
15.88
1
6634
52
HIS
HB3
16.07
2
5625
52
HIS
HB3
16.11
2
4777
18
HIS
HB3
16.34
1
2038
177
HIS
HB3
16.81
2
17144
18
HIS
HB3
17.2
2
25477
47
HIS
HB3
18.084
2
5625
106
HIS
HB3
18.45
2
6634
106
HIS
HB3
18.47
2
5279
45
HIS
HB3
18.601
.
16443
106
HIS
HB3
19.061
1
25477
55
HIS
HB3
19.327
1
4744
45
HIS
HB3
19.776
.
1573
102
HIS
HB3
22.02
2
1571
102
HIS
HB3
24.75
2
2642
119
HIS
HB3
31.6
1
2641
119
HIS
HB3
32.8
1
2640
119
HIS
HB3
38.5
1
6230
92
HIS
HB3
6.47
1
6230
92
HIS
HB3
6.5
1
1734
16
HIS
HB3
6.5
2
5809
87
HIS
HB3
6.66
1
5809
87
HIS
HB3
6.76
1
19854
139
HIS
HB3
6.885
2
1208
78
HIS
HB3
6.97
1
5897
78
HIS
HB3
6.9764
2
4744
20
HIS
HB3
7.113
.
5279
20
HIS
HB3
7.22
.
18919
44
HIS
HB3
7.261
.
4602
39
HIS
HB3
7.42
1
17903
76
HIS
HB3
7.799
.
6634
35
HIS
HB3
8.22
2
5625
35
HIS
HB3
8.28
2
19638
23
HIS
HB3
8.365
.
4435
73
HIS
HB3
8.41
2
1751
89
HIS
HB3
8.5
2
500
19
HIS
HB3
8.6
2
4435
26
HIS
HB3
8.66
1
17226
81
HIS
HB3
8.69
2
2489
27
HIS
HB3
8.7
1
5026
18
HIS
HB3
8.71
.
4435
39
HIS
HB3
8.77
2
923
23
HIS
HB3
8.77
2
4435
110
HIS
HB3
8.79
2
6634
70
HIS
HB3
8.85
2
5625
70
HIS
HB3
8.86
2
25908
18
HIS
HB3
8.919
.
285
18
HIS
HB3
9
2
2488
27
HIS
HB3
9
2
4435
29
HIS
HB3
9.17
2
16306
45
HIS
HB3
9.2
2
5269
46
HIS
HB3
9.2
1
16307
45
HIS
HB3
9.23
1
5625
22
HIS
HB3
9.24
2
16307
69
HIS
HB3
9.26
1
6634
22
HIS
HB3
9.28
2
16443
35
HIS
HB3
9.313
1
16306
69
HIS
HB3
9.45
2
5269
70
HIS
HB3
9.62
1
5466
10
HIS
HB3
9.74
.
6131
61
HIS
HB3
9.746
1
5745
67
HIS
HB3
9.93
2


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
5333
35
HIS
HB3
-.16
2
5086
14
HIS
HB3
-.17
2
5088
15
HIS
HB3
-.18
2
17816
18
HIS
HB3
-.387
2
4960
61
HIS
HB3
-1.23
1
812
46
HIS
HB3
-4.8
1
813
46
HIS
HB3
-5.3
1
1487
46
HIS
HB3
-5.3
1
811
46
HIS
HB3
-5.7
1
1486
46
HIS
HB3
-6.1
1
505
44
HIS
HB3
-6.2
1
505
69
HIS
HB3
-6.2
1