HIS HD2 Chemical Shift Outliers

___________________________________________________
HIS HD2 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
7848
7.002
3.653
9.415
0.406


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
6502
3
HIS
HD2
8.229
1
18191
11
HIS
HD2
8.23
1
30
36
HIS
HD2
8.23
1
1120
19
HIS
HD2
8.24
1
11424
7
HIS
HD2
8.247
1
3433
3
HIS
HD2
8.25
1
18418
11
HIS
HD2
8.261
1
2198
57
HIS
HD2
8.29
1
7330
42
HIS
HD2
8.3
.
4023
10
HIS
HD2
8.3
1
16813
71
HIS
HD2
8.306
1
6180
43
HIS
HD2
8.306
1
3433
46
HIS
HD2
8.31
1
4257
20
HIS
HD2
8.32
1
569
15
HIS
HD2
8.34
1
18166
38
HIS
HD2
8.34
1
17279
141
HIS
HD2
8.352
1
5679
39
HIS
HD2
8.36
1
6179
43
HIS
HD2
8.363
1
5800
12
HIS
HD2
8.37
1
5801
4
HIS
HD2
8.385
2
10149
48
HIS
HD2
8.393
1
6180
53
HIS
HD2
8.41
1
4516
53
HIS
HD2
8.42
1
7177
12
HIS
HD2
8.427
1
25900
18
HIS
HD2
8.43
3
5800
17
HIS
HD2
8.43
1
4516
71
HIS
HD2
8.44
1
18422
116
HIS
HD2
8.44
1
4516
86
HIS
HD2
8.44
1
5173
16
HIS
HD2
8.46
1
16705
35
HIS
HD2
8.466
1
30107
18
HIS
HD2
8.4685
1
6469
64
HIS
HD2
8.47
1
6083
6
HIS
HD2
8.5
1
6179
53
HIS
HD2
8.515
1
6469
3
HIS
HD2
8.519
1
4273
12
HIS
HD2
8.52
1
4273
14
HIS
HD2
8.52
1
4273
13
HIS
HD2
8.52
1
4273
5
HIS
HD2
8.52
1
4273
9
HIS
HD2
8.52
1
5749
39
HIS
HD2
8.54
1
6108
86
HIS
HD2
8.54
1
1181
20
HIS
HD2
8.55
1
4276
35
HIS
HD2
8.56
1
1756
14
HIS
HD2
8.56
1
5972
33
HIS
HD2
8.561
1
6528
3
HIS
HD2
8.57
1
4516
32
HIS
HD2
8.57
1
7330
15
HIS
HD2
8.58
.
1182
20
HIS
HD2
8.59
1
4273
5
HIS
HD2
8.6
1
4273
12
HIS
HD2
8.6
1
5674
28
HIS
HD2
8.6
.
4273
14
HIS
HD2
8.6
1
4273
9
HIS
HD2
8.6
1
4273
13
HIS
HD2
8.6
1
4273
12
HIS
HD2
8.62
1
4273
14
HIS
HD2
8.62
1
4273
5
HIS
HD2
8.62
1
5348
33
HIS
HD2
8.62
1
4273
9
HIS
HD2
8.62
1
4273
13
HIS
HD2
8.62
1
30
4
HIS
HD2
8.62
1
30
41
HIS
HD2
8.62
1
4289
23
HIS
HD2
8.62
1
2071
102
HIS
HD2
8.63
1
6745
37
HIS
HD2
8.642
1
6745
44
HIS
HD2
8.642
1
5972
17
HIS
HD2
8.645
1
5348
2
HIS
HD2
8.66
1
2204
44
HIS
HD2
8.66
1
1093
15
HIS
HD2
8.66
1
5173
43
HIS
HD2
8.67
1
5348
43
HIS
HD2
8.69
1
5749
29
HIS
HD2
8.7
1
4696
6
HIS
HD2
8.72
2
6484
51
HIS
HD2
8.72
3
15314
38
HIS
HD2
8.728
1
6387
44
HIS
HD2
8.73
1
2070
102
HIS
HD2
8.74
1
6386
44
HIS
HD2
8.76
1
2067
102
HIS
HD2
8.77
1
2066
102
HIS
HD2
8.82
1
6502
76
HIS
HD2
8.821
1
6502
86
HIS
HD2
8.841
1
6502
3
HIS
HD2
8.841
1
5735
14
HIS
HD2
8.95
.
5735
6
HIS
HD2
8.95
.
4828
65
HIS
HD2
9.01
.
15854
98
HIS
HD2
9.415
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
5665
57
HIS
HD2
3.653
2
17029
37
HIS
HD2
3.856
1
17816
6
HIS
HD2
4.053
1
1484
121
HIS
HD2
4.3
1
1704
121
HIS
HD2
4.32
1
530
121
HIS
HD2
4.32
1
4052
121
HIS
HD2
4.33
.
1875
121
HIS
HD2
4.33
1
18900
16
HIS
HD2
4.38
1
11145
49
HIS
HD2
4.505
1
10074
16
HIS
HD2
4.671
1
1205
64
HIS
HD2
4.83
1
11145
111
HIS
HD2
4.881
1
823
64
HIS
HD2
4.9
1
1485
121
HIS
HD2
4.9
1
17749
77
HIS
HD2
4.95
1
17826
107
HIS
HD2
4.97
1
6185
9
HIS
HD2
4.974
1
27165
153
HIS
HD2
5
1
25081
94
HIS
HD2
5.025
1
5031
100
HIS
HD2
5.05
1
17368
94
HIS
HD2
5.056
1
17369
94
HIS
HD2
5.113
1
19048
149
HIS
HD2
5.129
1
5598
48
HIS
HD2
5.14
.
11085
106
HIS
HD2
5.144
1
18906
26
HIS
HD2
5.152
.
25377
32
HIS
HD2
5.188
1
25546
50
HIS
HD2
5.192
1
30569
81
HIS
HD2
5.21
1
11301
48
HIS
HD2
5.241
1
17816
18
HIS
HD2
5.261
1
18778
37
HIS
HD2
5.281
1
30298
49
HIS
HD2
5.317
1
15528
56
HIS
HD2
5.328
1
19047
149
HIS
HD2
5.344
1
19771
48
HIS
HD2
5.347
1
19047
149
HIS
HD2
5.354
1
16596
30
HIS
HD2
5.365
1
25870
18
HIS
HD2
5.367
1
25834
122
HIS
HD2
5.378
1
16857
22
HIS
HD2
5.39
1
10039
26
HIS
HD2
5.39
1
17029
55
HIS
HD2
5.396
1
19320
83
HIS
HD2
5.412
1
1663
68
HIS
HD2
5.42
1
11123
58
HIS
HD2
5.434
1
11315
64
HIS
HD2
5.438
1
15566
53
HIS
HD2
5.459
1
11010
103
HIS
HD2
5.461
1
10028
33
HIS
HD2
5.474
1
18682
141
HIS
HD2
5.483
.
34149
57
HIS
HD2
5.488
1
26011
110
HIS
HD2
5.5
1
18469
48
HIS
HD2
5.504
1
19312
44
HIS
HD2
5.524
1
10006
30
HIS
HD2
5.537
1
18458
98
HIS
HD2
5.54
1
16744
35
HIS
HD2
5.546
1
491
68
HIS
HD2
5.55
1
2151
68
HIS
HD2
5.56
1
5115
52
HIS
HD2
5.57
1
7185
64
HIS
HD2
5.58
1
15607
129
HIS
HD2
5.582
1
18878
25
HIS
HD2
5.617
1
5991
130
HIS
HD2
5.624
1
10164
29
HIS
HD2
5.625
1
10123
24
HIS
HD2
5.625
1
6518
46
HIS
HD2
5.63
1
15607
54
HIS
HD2
5.636
1
36103
38
HIS
HD2
5.65
1
30298
27
HIS
HD2
5.65
1
17007
21
HIS
HD2
5.656
1
26919
82
HIS
HD2
5.667
1
16186
106
HIS
HD2
5.67
1
11270
45
HIS
HD2
5.671
1
10150
51
HIS
HD2
5.673
1
15646
35
HIS
HD2
5.68
1
25483
66
HIS
HD2
5.681
.
18496
48
HIS
HD2
5.689
1
6177
64
HIS
HD2
5.69
3
5241
46
HIS
HD2
5.7
1
11507
23
HIS
HD2
5.705
1
18458
61
HIS
HD2
5.71
1
19098
23
HIS
HD2
5.718
1
18569
40
HIS
HD2
5.721
1
18916
28
HIS
HD2
5.728
1
4446
46
HIS
HD2
5.73
.
15333
23
HIS
HD2
5.736
1
18458
17
HIS
HD2
5.74
1
10275
20
HIS
HD2
5.743
1
18990
110
HIS
HD2
5.751
1
11343
23
HIS
HD2
5.762
1
11311
132
HIS
HD2
5.765
1
4818
49
HIS
HD2
5.77
1
7122
47
HIS
HD2
5.78
3