HIS HB3 Chemical Shift Outliers

___________________________________________________
HIS HB3 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
10959
3.047
-.387
8.7
0.371


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
5595
31
HIS
HB3
4.18
2
18963
32
HIS
HB3
4.19
2
16675
47
HIS
HB3
4.192
2
18963
32
HIS
HB3
4.2
2
17824
72
HIS
HB3
4.258
2
18466
73
HIS
HB3
4.645
2
1208
78
HIS
HB3
6.97
1
2489
27
HIS
HB3
8.7
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
17816
18
HIS
HB3
-.387
2
17493
156
HIS
HB3
.056
2
19282
19
HIS
HB3
.152
.
10074
16
HIS
HB3
.391
2
25326
62
HIS
HB3
.489
.
26558
130
HIS
HB3
.515
2
5578
116
HIS
HB3
.52
.
5319
117
HIS
HB3
.55
1
5048
117
HIS
HB3
.6
1
10236
95
HIS
HB3
.649
2
17381
43
HIS
HB3
.655
2
6342
45
HIS
HB3
.7
2
10235
95
HIS
HB3
.746
2
18761
86
HIS
HB3
.752
2
10329
60
HIS
HB3
.817
2
10072
49
HIS
HB3
.841
2
5884
6
HIS
HB3
.857
1
18152
10
HIS
HB3
.868
2
5692
46
HIS
HB3
.94
1
16378
66
HIS
HB3
.962
2
15924
72
HIS
HB3
.982
2
10071
61
HIS
HB3
.993
2
17289
79
HIS
HB3
1.022
2
6869
58
HIS
HB3
1.04
1
11321
65
HIS
HB3
1.044
2
19315
37
HIS
HB3
1.055
2
1208
61
HIS
HB3
1.07
1
18642
37
HIS
HB3
1.084
2
19843
57
HIS
HB3
1.102
.
11284
37
HIS
HB3
1.112
2
18990
110
HIS
HB3
1.112
2
16231
32
HIS
HB3
1.117
1
4024
55
HIS
HB3
1.12
1
25151
28
HIS
HB3
1.124
2
15511
120
HIS
HB3
1.14
1
18320
17
HIS
HB3
1.152
2
16790
107
HIS
HB3
1.173
2
17833
100
HIS
HB3
1.18
2
6559
17
HIS
HB3
1.182
.
6559
17
HIS
HB3
1.182
.
15295
130
HIS
HB3
1.193
2
6719
6
HIS
HB3
1.199
.
5623
15
HIS
HB3
1.202
1
11295
135
HIS
HB3
1.214
2
19913
30
HIS
HB3
1.22
.
11109
116
HIS
HB3
1.228
2
6648
27
HIS
HB3
1.241
1
26001
22
HIS
HB3
1.245
2
19914
30
HIS
HB3
1.246
.
6578
73
HIS
HB3
1.25
2
15112
73
HIS
HB3
1.259
2
19300
25
HIS
HB3
1.267
2
6096
55
HIS
HB3
1.282
2
15607
206
HIS
HB3
1.283
1
15607
54
HIS
HB3
1.3
1
18206
20
HIS
HB3
1.305
2
10108
35
HIS
HB3
1.352
2
34178
24
HIS
HB3
1.36
1
7059
51
HIS
HB3
1.364
1
18203
20
HIS
HB3
1.372
2
11152
63
HIS
HB3
1.394
2
16713
27
HIS
HB3
1.397
2
2068
102
HIS
HB3
1.4
1
15823
53
HIS
HB3
1.4
2
10189
13
HIS
HB3
1.415
2
11173
48
HIS
HB3
1.42
2
30131
29
HIS
HB3
1.433
2
11237
80
HIS
HB3
1.442
2
15826
190
HIS
HB3
1.446
2
4928
26
HIS
HB3
1.447
.
10246
20
HIS
HB3
1.449
2
10237
95
HIS
HB3
1.454
2
34102
10
HIS
HB3
1.456
2
19315
60
HIS
HB3
1.458
2
10239
150
HIS
HB3
1.463
2
10238
141
HIS
HB3
1.463
2
5627
74
HIS
HB3
1.47
2
11471
87
HIS
HB3
1.472
.
10246
39
HIS
HB3
1.499
2
10321
58
HIS
HB3
1.508
2
4305
75
HIS
HB3
1.51
2
17683
103
HIS
HB3
1.517
2
34267
26
HIS
HB3
1.523
2
18653
137
HIS
HB3
1.533
1
5674
28
HIS
HB3
1.54
.
16204
129
HIS
HB3
1.542
2
10265
69
HIS
HB3
1.542
2
6721
6
HIS
HB3
1.544
1
11316
50
HIS
HB3
1.554
2
27781
14
HIS
HB3
1.556
2
17320
8
HIS
HB3
1.584
2
5871
31
HIS
HB3
1.59
1
16545
34
HIS
HB3
1.596
2
11228
19
HIS
HB3
1.599
2
10291
29
HIS
HB3
1.609
2
11363
45
HIS
HB3
1.61
2
18599
79
HIS
HB3
1.612
2
19538
88
HIS
HB3
1.619
2
11130
67
HIS
HB3
1.62
2
6882
11
HIS
HB3
1.621
2
17554
42
HIS
HB3
1.631
2
11060
10
HIS
HB3
1.631
2
30469
89
HIS
HB3
1.634
.
7059
57
HIS
HB3
1.646
1
17620
111
HIS
HB3
1.658
2
4343
64
HIS
HB3
1.66
1
2261
51
HIS
HB3
1.66
1
16958
154
HIS
HB3
1.665
2
19654
55
HIS
HB3
1.667
.
11106
81
HIS
HB3
1.671
2
5866
79
HIS
HB3
1.68
1
7053
39
HIS
HB3
1.69
2
26509
75
HIS
HB3
1.693
1
34030
46
HIS
HB3
1.695
2
10076
65
HIS
HB3
1.699
2
15810
79
HIS
HB3
1.705
2
4077
87
HIS
HB3
1.71
2
5222
57
HIS
HB3
1.71
2
7167
67
HIS
HB3
1.71
2
15431
73
HIS
HB3
1.71
2
27162
81
HIS
HB3
1.712
2
10239
166
HIS
HB3
1.715
2
10238
157
HIS
HB3
1.719
2
10237
111
HIS
HB3
1.723
2
10236
111
HIS
HB3
1.724
2
18113
27
HIS
HB3
1.737
2
16219
64
HIS
HB3
1.739
2
4912
55
HIS
HB3
1.74
1
4305
58
HIS
HB3
1.74
2
4980
13
HIS
HB3
1.75
2
17691
68
HIS
HB3
1.751
2
15208
70
HIS
HB3
1.755
2
30207
38
HIS
HB3
1.762
.
4371
11
HIS
HB3
1.765
.
19299
21
HIS
HB3
1.765
2
4049
94
HIS
HB3
1.77
2
15306
39
HIS
HB3
1.77
2
443
12
HIS
HB3
1.77
2
17691
30
HIS
HB3
1.771
2
16568
60
HIS
HB3
1.773
2
34246
20
HIS
HB3
1.775
1
19689
27
HIS
HB3
1.777
2
25852
107
HIS
HB3
1.778
1
15757
16
HIS
HB3
1.78
1
10235
111
HIS
HB3
1.79
2
19586
107
HIS
HB3
1.794
1
18596
15
HIS
HB3
1.8
2
26691
47
HIS
HB3
1.803
1
17289
119
HIS
HB3
1.805
2
10245
26
HIS
HB3
1.807
2
385
12
HIS
HB3
1.81
2
15893
98
HIS
HB3
1.81
2
4370
13
HIS
HB3
1.81
2
11142
77
HIS
HB3
1.814
2
18955
28
HIS
HB3
1.815
2
17161
68
HIS
HB3
1.82
2
34336
45
HIS
HB3
1.828
.
18904
51
HIS
HB3
1.828
.
17030
86
HIS
HB3
1.83
2
17620
109
HIS
HB3
1.833
2
27048
232
HIS
HB3
1.834
2
19397
29
HIS
HB3
1.835
.
18028
107
HIS
HB3
1.837
1
30514
61
HIS
HB3
1.84
2
4678
8
HIS
HB3
1.84
.
15281
83
HIS
HB3
1.841
2
6609
54
HIS
HB3
1.854
2
26022
34
HIS
HB3
1.857
.
25240
24
HIS
HB3
1.865
1
19521
116
HIS
HB3
1.866
1
19915
46
HIS
HB3
1.867
.
17019
87
HIS
HB3
1.872
2
11597
76
HIS
HB3
1.879
1
18278
88
HIS
HB3
1.88
2
27411
86
HIS
HB3
1.88
2
10244
30
HIS
HB3
1.88
2
6189
70
HIS
HB3
1.88
1
26687
107
HIS
HB3
1.881
1
25411
122
HIS
HB3
1.889
1
34015
121
HIS
HB3
1.889
1
20048
12
HIS
HB3
1.89
2
15173
59
HIS
HB3
1.895
2
10039
75
HIS
HB3
1.897
2
30139
64
HIS
HB3
1.9
1
4648
163
HIS
HB3
1.9
.
5031
47
HIS
HB3
1.9
2
17018
87
HIS
HB3
1.902
2
6055
178
HIS
HB3
1.91
2
18504
106
HIS
HB3
1.911
2
11065
58
HIS
HB3
1.913
2
18013
46
HIS
HB3
1.915
2
11385
36
HIS
HB3
1.921
2
34015
7
HIS
HB3
1.925
1
25411
8
HIS
HB3
1.925
1
15939
64
HIS
HB3
1.926
2
18443
27
HIS
HB3
1.928
2