HIS HD2 Chemical Shift Outliers

___________________________________________________
HIS HD2 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
11175
7.162
-25.85
67.8
3.345


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
1100
95
HIS
HD2
18.5
1
17903
23
HIS
HD2
19.304
.
1044
44
HIS
HD2
19.7
1
5466
10
HIS
HD2
21
.
5026
18
HIS
HD2
22.18
.
646
18
HIS
HD2
23.33
1
317
18
HIS
HD2
23.4
1
812
120
HIS
HD2
23.5
1
647
18
HIS
HD2
23.63
1
645
18
HIS
HD2
23.67
1
648
18
HIS
HD2
23.67
1
814
120
HIS
HD2
23.8
1
649
18
HIS
HD2
23.93
1
1487
120
HIS
HD2
24
1
811
120
HIS
HD2
24.1
1
505
118
HIS
HD2
24.1
1
1486
120
HIS
HD2
24.1
1
5660
18
HIS
HD2
24.5
2
813
120
HIS
HD2
24.5
1
330
23
HIS
HD2
24.9
1
1192
22
HIS
HD2
24.9
1
285
18
HIS
HD2
24.9
1
274
18
HIS
HD2
24.96
1
1194
23
HIS
HD2
25.3
1
234
27
HIS
HD2
25.4
1
233
23
HIS
HD2
25.5
1
235
24
HIS
HD2
25.5
1
331
23
HIS
HD2
26.3
1
332
23
HIS
HD2
26.3
1
5172
15
HIS
HD2
26.69
1
4777
18
HIS
HD2
27.65
1
812
48
HIS
HD2
28.3
1
505
46
HIS
HD2
28.4
1
811
48
HIS
HD2
28.8
1
1487
48
HIS
HD2
28.8
1
1486
48
HIS
HD2
28.8
1
813
48
HIS
HD2
29.9
1
17903
76
HIS
HD2
30.239
.
6965
82
HIS
HD2
31.99
9
1042
44
HIS
HD2
35
1
1043
44
HIS
HD2
35.6
1
814
48
HIS
HD2
37.9
1
1056
44
HIS
HD2
39
1
813
46
HIS
HD2
40.5
1
505
44
HIS
HD2
40.6
1
812
46
HIS
HD2
40.8
1
811
46
HIS
HD2
41.4
1
2513
196
HIS
HD2
45.2
1
2512
196
HIS
HD2
45.3
1
814
80
HIS
HD2
47.7
1
814
46
HIS
HD2
47.7
1
813
80
HIS
HD2
48.6
1
505
78
HIS
HD2
48.8
1
811
80
HIS
HD2
49.2
1
1487
80
HIS
HD2
49.3
1
505
69
HIS
HD2
49.4
1
811
71
HIS
HD2
49.6
1
1486
80
HIS
HD2
49.6
1
812
80
HIS
HD2
49.8
1
812
71
HIS
HD2
49.8
1
2639
119
HIS
HD2
49.9
1
1487
71
HIS
HD2
50.1
1
814
71
HIS
HD2
50.2
1
1486
71
HIS
HD2
50.2
1
813
71
HIS
HD2
50.2
1
2513
69
HIS
HD2
51.6
1
2512
69
HIS
HD2
52
1
2638
119
HIS
HD2
54.5
1
2642
119
HIS
HD2
57.8
1
2640
119
HIS
HD2
58
1
2641
119
HIS
HD2
58.3
1
1821
119
HIS
HD2
60.6
1
1822
119
HIS
HD2
62
1
1820
119
HIS
HD2
62.8
1
1819
119
HIS
HD2
63.7
1
814
63
HIS
HD2
64.7
1
813
63
HIS
HD2
65.4
1
505
61
HIS
HD2
66.2
1
3084
119
HIS
HD2
66.2
1
811
63
HIS
HD2
66.3
1
1487
63
HIS
HD2
66.6
1
1486
63
HIS
HD2
66.9
1
3085
119
HIS
HD2
67.5
1
812
63
HIS
HD2
67.8
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
1571
102
HIS
HD2
-21.2
1
1719
23
HIS
HD2
-23.35
1
956
18
HIS
HD2
-23.5
1
1171
18
HIS
HD2
-25.42
1
346
23
HIS
HD2
-25.65
1
923
23
HIS
HD2
-25.85
1
5809
87
HIS
HD2
-3
1
292
93
HIS
HD2
-4.7
1
6230
92
HIS
HD2
-5.3
1
6230
92
HIS
HD2
-5.59
1