HIS HB2 Chemical Shift Outliers

___________________________________________________
HIS HB2 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
11301
3.104
-.038
8.7
0.348


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
4173
123
HIS
HB2
4.15
2
34046
96
HIS
HB2
4.188
2
18375
51
HIS
HB2
4.2
2
1825
12
HIS
HB2
4.215
2
10029
74
HIS
HB2
4.239
2
1826
12
HIS
HB2
4.24
2
10247
60
HIS
HB2
4.256
2
19694
9
HIS
HB2
4.32
.
15670
44
HIS
HB2
4.338
.
5595
171
HIS
HB2
4.48
2
18133
41
HIS
HB2
4.511
2
6585
93
HIS
HB2
4.59
2
11311
78
HIS
HB2
4.624
2
2489
27
HIS
HB2
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
19464
36
HIS
HB2
-.038
2
17927
93
HIS
HB2
.168
2
7365
37
HIS
HB2
.18
1
1208
61
HIS
HB2
.37
1
15893
98
HIS
HB2
.622
2
10237
95
HIS
HB2
.635
2
10239
150
HIS
HB2
.637
2
10238
141
HIS
HB2
.641
2
19300
25
HIS
HB2
.687
2
30139
64
HIS
HB2
.71
1
7175
41
HIS
HB2
.72
2
11187
27
HIS
HB2
.747
2
4090
42
HIS
HB2
.75
.
15173
59
HIS
HB2
.774
2
5578
116
HIS
HB2
.78
.
36103
38
HIS
HB2
.78
1
17816
18
HIS
HB2
.864
2
10159
68
HIS
HB2
.927
2
2198
57
HIS
HB2
.93
2
11321
65
HIS
HB2
.933
2
5319
117
HIS
HB2
.98
1
5048
117
HIS
HB2
1
1
5627
74
HIS
HB2
1.03
2
26558
130
HIS
HB2
1.034
2
6869
58
HIS
HB2
1.04
1
16731
62
HIS
HB2
1.171
2
5525
34
HIS
HB2
1.18
.
1663
68
HIS
HB2
1.2
2
19282
19
HIS
HB2
1.252
.
11573
69
HIS
HB2
1.283
1
19682
64
HIS
HB2
1.294
2
6578
73
HIS
HB2
1.34
2
34178
24
HIS
HB2
1.36
1
7059
51
HIS
HB2
1.364
1
17620
109
HIS
HB2
1.364
2
25326
62
HIS
HB2
1.366
.
25454
30
HIS
HB2
1.367
2
6460
50
HIS
HB2
1.367
2
15046
60
HIS
HB2
1.377
2
25151
28
HIS
HB2
1.378
2
4060
181
HIS
HB2
1.38
1
19538
88
HIS
HB2
1.388
2
2068
102
HIS
HB2
1.4
1
10144
187
HIS
HB2
1.406
2
34267
26
HIS
HB2
1.409
2
10145
197
HIS
HB2
1.411
2
15897
46
HIS
HB2
1.424
2
15896
46
HIS
HB2
1.424
2
11142
77
HIS
HB2
1.445
2
15826
190
HIS
HB2
1.446
2
10236
95
HIS
HB2
1.458
2
5756
4
HIS
HB2
1.47
2
5674
28
HIS
HB2
1.47
.
6265
43
HIS
HB2
1.47
2
16439
16
HIS
HB2
1.489
2
15161
39
HIS
HB2
1.55
2
4249
23
HIS
HB2
1.57
2
5871
31
HIS
HB2
1.59
1
18761
86
HIS
HB2
1.595
2
10235
95
HIS
HB2
1.606
2
17622
86
HIS
HB2
1.621
2
17691
68
HIS
HB2
1.625
2
19998
29
HIS
HB2
1.625
1
30469
89
HIS
HB2
1.634
.
17364
120
HIS
HB2
1.636
2
10318
127
HIS
HB2
1.636
2
17816
19
HIS
HB2
1.641
1
7059
57
HIS
HB2
1.646
1
18758
40
HIS
HB2
1.657
2
11591
111
HIS
HB2
1.66
1
4343
64
HIS
HB2
1.66
1
349
56
HIS
HB2
1.66
2
16545
34
HIS
HB2
1.661
2
16958
154
HIS
HB2
1.665
2
5099
74
HIS
HB2
1.67
2
5866
79
HIS
HB2
1.68
1
5796
35
HIS
HB2
1.69
2
10245
26
HIS
HB2
1.703
2
15895
46
HIS
HB2
1.715
2
15894
46
HIS
HB2
1.715
2
27781
14
HIS
HB2
1.717
2
25516
2
HIS
HB2
1.74
.
4492
43
HIS
HB2
1.75
.
6010
12
HIS
HB2
1.75
.
17691
30
HIS
HB2
1.761
2
25995
120
HIS
HB2
1.764
2
27048
232
HIS
HB2
1.766
2
18806
92
HIS
HB2
1.768
2
34246
20
HIS
HB2
1.775
1
25852
107
HIS
HB2
1.778
1
18505
77
HIS
HB2
1.78
2
60
64
HIS
HB2
1.78
2
18013
46
HIS
HB2
1.782
2
6279
13
HIS
HB2
1.796
2
5022
58
HIS
HB2
1.802
.
18586
8
HIS
HB2
1.802
1
17289
119
HIS
HB2
1.805
2
27725
94
HIS
HB2
1.812
2
6244
106
HIS
HB2
1.82
2
5789
24
HIS
HB2
1.82
2
10317
91
HIS
HB2
1.822
2
4327
74
HIS
HB2
1.83
2
15808
46
HIS
HB2
1.835
2
18028
107
HIS
HB2
1.837
1
30514
61
HIS
HB2
1.84
2
4678
8
HIS
HB2
1.84
.
6609
54
HIS
HB2
1.841
2
4893
11
HIS
HB2
1.85
2
10076
65
HIS
HB2
1.85
2
15924
72
HIS
HB2
1.851
2
18624
115
HIS
HB2
1.852
2
17620
111
HIS
HB2
1.857
2
25240
24
HIS
HB2
1.865
1
19521
116
HIS
HB2
1.866
1
16640
4
HIS
HB2
1.87
2
11324
63
HIS
HB2
1.872
2
26691
47
HIS
HB2
1.874
1
15926
84
HIS
HB2
1.878
2
11328
39
HIS
HB2
1.881
2
25411
122
HIS
HB2
1.889
1
34015
121
HIS
HB2
1.889
1
36086
32
HIS
HB2
1.906
.
10329
60
HIS
HB2
1.908
2
6047
178
HIS
HB2
1.91
2
4825
11
HIS
HB2
1.92
2
34101
187
HIS
HB2
1.924
2
17683
47
HIS
HB2
1.924
2
25411
8
HIS
HB2
1.925
1
34015
7
HIS
HB2
1.925
1
11597
91
HIS
HB2
1.93
2
18749
32
HIS
HB2
1.944
2
17816
6
HIS
HB2
1.946
2
18152
10
HIS
HB2
1.948
2
5692
46
HIS
HB2
1.95
1
30195
107
HIS
HB2
1.95
1
26681
107
HIS
HB2
1.95
1
25411
121
HIS
HB2
1.952
1
34015
120
HIS
HB2
1.952
1
16101
10
HIS
HB2
1.953
2
27725
10
HIS
HB2
1.965
2
25763
44
HIS
HB2
1.97
2
27411
86
HIS
HB2
1.97
2
6582
74
HIS
HB2
1.97
1
5128
99
HIS
HB2
1.97
2
17289
54
HIS
HB2
1.973
2
11284
37
HIS
HB2
1.973
2
17323
10
HIS
HB2
1.975
2
25473
5
HIS
HB2
1.977
2
15381
77
HIS
HB2
1.98
2
5783
52
HIS
HB2
1.984
2
5902
35
HIS
HB2
1.984
2
17768
125
HIS
HB2
1.99
2
7281
72
HIS
HB2
1.99
1
5173
16
HIS
HB2
1.99
2
16768
16
HIS
HB2
1.993
1
12024
25
HIS
HB2
1.995
2
7298
62
HIS
HB2
1.995
2
18183
92
HIS
HB2
1.999
2
15373
41
HIS
HB2
2
2
5906
54
HIS
HB2
2
2
19717
33
HIS
HB2
2
2
18113
27
HIS
HB2
2.007
2
26509
75
HIS
HB2
2.01
1
26841
280
HIS
HB2
2.01
2
10321
58
HIS
HB2
2.012
2
15566
39
HIS
HB2
2.013
2
17784
152
HIS
HB2
2.015
1
15542
167
HIS
HB2
2.016
2
34307
9
HIS
HB2
2.018
2
15112
73
HIS
HB2
2.018
2
18317
40
HIS
HB2
2.02
1
18839
43
HIS
HB2
2.02
1
18672
20
HIS
HB2
2.021
1
17289
79
HIS
HB2
2.024
2
15823
53
HIS
HB2
2.025
2
6526
72
HIS
HB2
2.02585
2
17620
110
HIS
HB2
2.031
2
30331
34
HIS
HB2
2.04
2
4848
128
HIS
HB2
2.05
.
34013
53
HIS
HB2
2.052
2
11228
19
HIS
HB2
2.055
2