GLU HB3 Chemical Shift Outliers

___________________________________________________
GLU HB3 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
13282
2.011
.339
3.44
0.216


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
6866
54
GLU
HB3
2.666
2
5678
73
GLU
HB3
2.67
1
4918
14
GLU
HB3
2.67
2
5273
5
GLU
HB3
2.67
2
6903
5
GLU
HB3
2.674
1
5558
60
GLU
HB3
2.675
1
1672
81
GLU
HB3
2.68
2
1138
20
GLU
HB3
2.68
2
5798
79
GLU
HB3
2.68
2
4378
120
GLU
HB3
2.68
2
15133
51
GLU
HB3
2.69
2
5156
19
GLU
HB3
2.69
2
5156
44
GLU
HB3
2.69
2
5912
56
GLU
HB3
2.694
2
4159
38
GLU
HB3
2.695
1
5166
53
GLU
HB3
2.696
1
4832
12
GLU
HB3
2.7
.
3471
101
GLU
HB3
2.7
1
6367
41
GLU
HB3
2.7
1
7269
122
GLU
HB3
2.7
2
6341
83
GLU
HB3
2.7
2
2049
23
GLU
HB3
2.704
2
15229
64
GLU
HB3
2.709
.
4045
56
GLU
HB3
2.71
2
5577
79
GLU
HB3
2.711
.
6453
34
GLU
HB3
2.72
2
4334
110
GLU
HB3
2.72
2
6297
18
GLU
HB3
2.722
2
6272
120
GLU
HB3
2.73
1
5156
44
GLU
HB3
2.74
2
6949
34
GLU
HB3
2.74
2
4879
137
GLU
HB3
2.74
2
4913
89
GLU
HB3
2.746
1
5799
87
GLU
HB3
2.75
2
5991
62
GLU
HB3
2.77
2
4988
11
GLU
HB3
2.79
2
4378
84
GLU
HB3
2.79
2
6517
57
GLU
HB3
2.8
2
15229
13
GLU
HB3
2.809
.
4832
32
GLU
HB3
2.82
.
4165
17
GLU
HB3
2.82
2
5630
100
GLU
HB3
2.83
2
5820
51
GLU
HB3
2.83
.
6359
33
GLU
HB3
2.835
2
15229
32
GLU
HB3
2.845
.
5506
5
GLU
HB3
2.85
1
6265
31
GLU
HB3
2.86
2
4832
40
GLU
HB3
2.87
.
4832
20
GLU
HB3
2.88
.
15094
90
GLU
HB3
2.88
1
4052
75
GLU
HB3
2.9
.
5346
5
GLU
HB3
2.9
1
1875
75
GLU
HB3
2.9
1
495
75
GLU
HB3
2.91
1
5866
34
GLU
HB3
2.91
1
4402
148
GLU
HB3
2.92
2
4136
25
GLU
HB3
2.92
2
5946
53
GLU
HB3
2.94
1
5771
2
GLU
HB3
2.95
1
4305
72
GLU
HB3
2.97
1
15210
17
GLU
HB3
3
2
5653
63
GLU
HB3
3.004
.
5633
63
GLU
HB3
3.004
.
5748
18
GLU
HB3
3.01
1
4620
50
GLU
HB3
3.04
2
4379
50
GLU
HB3
3.04
2
5361
18
GLU
HB3
3.04
2
7287
2
GLU
HB3
3.094
1
15247
70
GLU
HB3
3.102
2
15025
1
GLU
HB3
3.113
.
5798
60
GLU
HB3
3.12
2
4434
81
GLU
HB3
3.13
2
6499
1
GLU
HB3
3.2
2
5373
4
GLU
HB3
3.33
1
6743
54
GLU
HB3
3.44
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
6338
12
GLU
HB3
.339
2
4290
38
GLU
HB3
.44
1
1516
14
GLU
HB3
.5
1
5873
74
GLU
HB3
.52
2
5036
19
GLU
HB3
.54
.
6811
61
GLU
HB3
.6
.
6454
160
GLU
HB3
.65
2
15431
78
GLU
HB3
.66
2
4321
51
GLU
HB3
.67
2
6503
3
GLU
HB3
.684
2
2024
50
GLU
HB3
.69
2
4112
4
GLU
HB3
.71
1
15469
110
GLU
HB3
.71
2
5782
48
GLU
HB3
.713
2
6724
68
GLU
HB3
.729
.
15480
51
GLU
HB3
.744
2
6604
3
GLU
HB3
.748
2
3078
50
GLU
HB3
.75
2
5782
48
GLU
HB3
.755
2
4574
78
GLU
HB3
.76
1
15618
96
GLU
HB3
.795
2
15263
26
GLU
HB3
.8
2
7094
26
GLU
HB3
.818
2
4333
51
GLU
HB3
.833
2
4686
19
GLU
HB3
.84
2
4333
64
GLU
HB3
.857
2
5595
130
GLU
HB3
.89
2
6083
12
GLU
HB3
.89
2
7210
22
GLU
HB3
.897
2
5189
43
GLU
HB3
.9
1
5391
74
GLU
HB3
.93
.
6398
96
GLU
HB3
.932
2
4241
11
GLU
HB3
.935
1
6841
27
GLU
HB3
.954
.
5061
87
GLU
HB3
.96
2
6529
48
GLU
HB3
.974
2
7034
41
GLU
HB3
1.01
.
5100
42
GLU
HB3
1.01
1
6134
18
GLU
HB3
1.03
1
6259
41
GLU
HB3
1.049
1
15193
81
GLU
HB3
1.05
2
6603
20
GLU
HB3
1.05
2
6882
25
GLU
HB3
1.059
2
4215
100
GLU
HB3
1.06
1
4060
144
GLU
HB3
1.07
2
6847
20
GLU
HB3
1.07
2
7260
43
GLU
HB3
1.08
2
4638
23
GLU
HB3
1.081
.
5899
46
GLU
HB3
1.088
.
5843
68
GLU
HB3
1.09
2
5628
140
GLU
HB3
1.1
2
5529
24
GLU
HB3
1.106
.
6726
62
GLU
HB3
1.114
2
4902
2
GLU
HB3
1.12
1
15128
71
GLU
HB3
1.123
2
15469
27
GLU
HB3
1.148
2
15469
111
GLU
HB3
1.148
2
5929
110
GLU
HB3
1.15
2
6391
103
GLU
HB3
1.15
1
15618
97
GLU
HB3
1.157
2
133
46
GLU
HB3
1.16
1
4722
59
GLU
HB3
1.16
1
15618
13
GLU
HB3
1.18
2
6225
10
GLU
HB3
1.19
2
6781
84
GLU
HB3
1.19
1
4446
62
GLU
HB3
1.19
.
4878
35
GLU
HB3
1.19
2
7172
36
GLU
HB3
1.192
2
5275
64
GLU
HB3
1.195
1
15193
17
GLU
HB3
1.2
2
4734
51
GLU
HB3
1.2
2
4755
18
GLU
HB3
1.2
1
6003
122
GLU
HB3
1.208
2
15127
21
GLU
HB3
1.21
2
4370
50
GLU
HB3
1.21
2
4300
61
GLU
HB3
1.21
2
4340
79
GLU
HB3
1.21
1
4299
61
GLU
HB3
1.21
2
6563
99
GLU
HB3
1.213
2
5558
20
GLU
HB3
1.213
1
7274
31
GLU
HB3
1.213
2
4920
80
GLU
HB3
1.218
1
5094
79
GLU
HB3
1.22
.
6371
54
GLU
HB3
1.22
2
6075
99
GLU
HB3
1.22
1
4902
100
GLU
HB3
1.25
1
4902
21
GLU
HB3
1.25
2
4091
86
GLU
HB3
1.25
1
5822
120
GLU
HB3
1.26
2
4186
46
GLU
HB3
1.26
2
5823
238
GLU
HB3
1.26
2
4514
37
GLU
HB3
1.26
.
4833
9
GLU
HB3
1.26
2
4407
58
GLU
HB3
1.26
2
5622
29
GLU
HB3
1.26
1
10006
59
GLU
HB3
1.261
2
5205
3
GLU
HB3
1.263
.
15240
109
GLU
HB3
1.267
2
4335
152
GLU
HB3
1.27
2
4335
32
GLU
HB3
1.27
1
4259
74
GLU
HB3
1.28
1
5602
84
GLU
HB3
1.289
1
5862
82
GLU
HB3
1.29
1
5850
22
GLU
HB3
1.293
2
6372
119
GLU
HB3
1.3
2
5933
34
GLU
HB3
1.3
1
6031
7
GLU
HB3
1.303
2
6147
100
GLU
HB3
1.307
1
7112
32
GLU
HB3
1.307
2
5373
56
GLU
HB3
1.31
1
6383
28
GLU
HB3
1.31
2
6507
103
GLU
HB3
1.314
.
5115
41
GLU
HB3
1.32
2
7209
80
GLU
HB3
1.32
2
6378
28
GLU
HB3
1.32
2
6479
13
GLU
HB3
1.322
2
6777
45
GLU
HB3
1.323
1
15289
56
GLU
HB3
1.328
2
6564
76
GLU
HB3
1.33
2
7053
65
GLU
HB3
1.33
2
5578
72
GLU
HB3
1.33
.
6381
28
GLU
HB3
1.33
2
15300
56
GLU
HB3
1.334
2
5060
90
GLU
HB3
1.34
2
5205
25
GLU
HB3
1.342
.
15627
67
GLU
HB3
1.346
1
15280
42
GLU
HB3
1.349
1
5685
52
GLU
HB3
1.35
2
4215
118
GLU
HB3
1.35
1
4879
50
GLU
HB3
1.35
1
6621
52
GLU
HB3
1.35
2
5579
72
GLU
HB3
1.35
.
4686
38
GLU
HB3
1.36
2
6377
28
GLU
HB3
1.36
2