HIS HB2 Chemical Shift Outliers

___________________________________________________
HIS HB2 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
15749
3.159
-2.168
45.897
1.122


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
16443
69
HIS
HB2
10.026
2
4435
29
HIS
HB2
10.15
2
5172
15
HIS
HB2
10.16
1
5745
67
HIS
HB2
10.22
2
25477
31
HIS
HB2
10.292
1
16307
69
HIS
HB2
10.44
1
4602
63
HIS
HB2
10.45
2
6634
22
HIS
HB2
10.58
2
5625
22
HIS
HB2
10.68
2
16307
45
HIS
HB2
10.81
1
5269
46
HIS
HB2
10.82
1
17226
81
HIS
HB2
10.94
2
4435
26
HIS
HB2
10.94
1
1413
93
HIS
HB2
11.1
1
6634
35
HIS
HB2
11.23
2
5625
35
HIS
HB2
11.37
2
4744
20
HIS
HB2
11.418
.
956
18
HIS
HB2
11.5
2
5279
20
HIS
HB2
11.549
.
5026
18
HIS
HB2
11.77
.
16443
35
HIS
HB2
11.818
1
16306
45
HIS
HB2
11.84
2
4744
17
HIS
HB2
12.443
.
1751
89
HIS
HB2
12.6
2
5279
17
HIS
HB2
12.64
.
1719
23
HIS
HB2
13.27
1
1775
18
HIS
HB2
14.03
1
1777
18
HIS
HB2
14.05
1
1779
18
HIS
HB2
14.06
1
1781
18
HIS
HB2
14.07
1
500
19
HIS
HB2
14.08
2
2488
27
HIS
HB2
14.1
2
317
18
HIS
HB2
14.2
1
1785
18
HIS
HB2
14.25
1
1783
18
HIS
HB2
14.26
1
1787
18
HIS
HB2
14.27
1
1789
18
HIS
HB2
14.35
1
285
18
HIS
HB2
14.82
2
1791
22
HIS
HB2
14.87
1
1793
22
HIS
HB2
14.9
1
1795
22
HIS
HB2
14.9
1
1797
22
HIS
HB2
14.93
1
923
23
HIS
HB2
14.96
2
25477
47
HIS
HB2
15.25
2
5466
10
HIS
HB2
15.37
.
4837
53
HIS
HB2
15.43
2
19638
23
HIS
HB2
15.552
.
25477
17
HIS
HB2
15.704
1
25477
55
HIS
HB2
16.217
1
5279
45
HIS
HB2
16.223
.
4744
45
HIS
HB2
16.304
.
4602
39
HIS
HB2
16.61
1
814
46
HIS
HB2
16.7
1
2038
177
HIS
HB2
17.25
2
5279
53
HIS
HB2
18.129
.
1486
46
HIS
HB2
18.4
1
813
46
HIS
HB2
18.5
1
1487
46
HIS
HB2
18.5
1
505
44
HIS
HB2
18.7
1
811
46
HIS
HB2
18.9
1
1889
175
HIS
HB2
19.1
2
1841
175
HIS
HB2
19.3
2
812
46
HIS
HB2
19.4
1
4435
87
HIS
HB2
19.49
1
1839
175
HIS
HB2
19.5
2
6634
83
HIS
HB2
19.73
2
5625
83
HIS
HB2
19.82
2
4837
95
HIS
HB2
20.64
1
4435
110
HIS
HB2
20.72
2
1808
170
HIS
HB2
21.01
1
1571
102
HIS
HB2
22.1
2
1573
102
HIS
HB2
24.89
2
2642
119
HIS
HB2
31.6
1
2641
119
HIS
HB2
32.8
1
2640
119
HIS
HB2
38.5
1
4744
53
HIS
HB2
45.897
.
6131
37
HIS
HB2
7.415
1
16443
106
HIS
HB2
7.479
1
5625
106
HIS
HB2
7.48
2
6634
106
HIS
HB2
7.56
2
16443
34
HIS
HB2
7.723
1
16443
25
HIS
HB2
7.771
2
17144
18
HIS
HB2
8.18
2
1734
16
HIS
HB2
8.24
2
1736
18
HIS
HB2
8.24
2
4435
55
HIS
HB2
8.24
1
16443
22
HIS
HB2
8.302
1
16443
83
HIS
HB2
8.322
2
25477
69
HIS
HB2
8.532
1
1171
18
HIS
HB2
8.66
2
16443
52
HIS
HB2
8.676
1
17903
76
HIS
HB2
8.683
.
2489
27
HIS
HB2
8.7
1
6634
70
HIS
HB2
8.71
2
5625
70
HIS
HB2
8.71
2
499
18
HIS
HB2
8.72
2
346
23
HIS
HB2
8.77
1
1194
23
HIS
HB2
8.82
2
330
23
HIS
HB2
8.82
2
1192
22
HIS
HB2
8.82
2
5269
70
HIS
HB2
8.92
1
4435
73
HIS
HB2
8.98
2
274
18
HIS
HB2
9
2
5660
18
HIS
HB2
9
2
331
23
HIS
HB2
9.11
2
332
23
HIS
HB2
9.11
2
17903
23
HIS
HB2
9.167
.
4435
39
HIS
HB2
9.24
2
6634
52
HIS
HB2
9.29
2
5625
52
HIS
HB2
9.38
2
4777
18
HIS
HB2
9.43
1
5625
25
HIS
HB2
9.58
2
6230
92
HIS
HB2
9.59
1
6230
92
HIS
HB2
9.6
1
25477
20
HIS
HB2
9.634
1
6634
25
HIS
HB2
9.66
2
5279
66
HIS
HB2
9.705
.
4744
30
HIS
HB2
9.807
.
1207
61
HIS
HB2
9.87
1
5279
30
HIS
HB2
9.878
.
5809
87
HIS
HB2
9.9
1
5809
87
HIS
HB2
9.9
1
16306
69
HIS
HB2
9.92
2


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
25908
18
HIS
HB2
-2.168
.