GLU HB3 Chemical Shift Outliers

___________________________________________________
GLU HB3 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
18836
2.005
-.79
3.764
0.232


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
15229
64
GLU
HB3
2.709
.
4045
56
GLU
HB3
2.71
2
6546
42
GLU
HB3
2.71
1
5577
79
GLU
HB3
2.711
.
4334
110
GLU
HB3
2.72
2
6453
34
GLU
HB3
2.72
2
6297
18
GLU
HB3
2.722
2
15083
29
GLU
HB3
2.73
2
6272
120
GLU
HB3
2.73
1
4879
137
GLU
HB3
2.74
2
5156
44
GLU
HB3
2.74
2
4062
39
GLU
HB3
2.74
1
6949
34
GLU
HB3
2.74
2
4129
72
GLU
HB3
2.74
2
4913
89
GLU
HB3
2.746
1
5799
87
GLU
HB3
2.75
2
4761
69
GLU
HB3
2.76
2
15762
94
GLU
HB3
2.761
2
5991
62
GLU
HB3
2.77
2
6967
126
GLU
HB3
2.77
1
5805
36
GLU
HB3
2.78
2
4378
84
GLU
HB3
2.79
2
4988
11
GLU
HB3
2.79
2
6517
57
GLU
HB3
2.8
2
15229
13
GLU
HB3
2.809
.
4127
126
GLU
HB3
2.81
9
4602
43
GLU
HB3
2.82
2
4270
104
GLU
HB3
2.82
2
4832
32
GLU
HB3
2.82
.
4165
17
GLU
HB3
2.82
2
6837
20
GLU
HB3
2.824
.
4744
31
GLU
HB3
2.827
.
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
4679
120
GLU
HB3
2.86
.
5745
47
GLU
HB3
2.87
2
4832
40
GLU
HB3
2.87
.
4832
20
GLU
HB3
2.88
.
15094
90
GLU
HB3
2.88
1
5279
31
GLU
HB3
2.898
.
5346
5
GLU
HB3
2.9
1
4052
75
GLU
HB3
2.9
.
5317
17
GLU
HB3
2.9
1
1875
75
GLU
HB3
2.9
1
495
75
GLU
HB3
2.91
1
4053
75
GLU
HB3
2.91
.
5866
34
GLU
HB3
2.91
1
4136
25
GLU
HB3
2.92
2
4402
148
GLU
HB3
2.92
2
15802
39
GLU
HB3
2.928
2
5946
53
GLU
HB3
2.94
1
6131
41
GLU
HB3
2.942
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
5361
18
GLU
HB3
3.04
2
4379
50
GLU
HB3
3.04
2
4620
50
GLU
HB3
3.04
2
15913
85
GLU
HB3
3.05
2
6230
90
GLU
HB3
3.06
1
5005
70
GLU
HB3
3.08
1
6634
41
GLU
HB3
3.08
2
7287
2
GLU
HB3
3.094
1
6230
90
GLU
HB3
3.1
1
15247
70
GLU
HB3
3.102
2
5625
41
GLU
HB3
3.11
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
4736
50
GLU
HB3
3.21
2
5713
50
GLU
HB3
3.24
2
5373
4
GLU
HB3
3.33
1
6743
54
GLU
HB3
3.44
1
5937
12
GLU
HB3
3.764
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
15361
97
GLU
HB3
-.036
2
4899
26
GLU
HB3
-.049
1
4064
109
GLU
HB3
-.05
2
6938
83
GLU
HB3
-.19
2
5322
40
GLU
HB3
-.249
2
4251
43
GLU
HB3
-.32
2
15791
59
GLU
HB3
-.391
2
4252
43
GLU
HB3
-.42
2
4302
27
GLU
HB3
-.46
2
6810
80
GLU
HB3
-.57
2
5179
56
GLU
HB3
-.79
.
4330
54
GLU
HB3
.057
.
5011
106
GLU
HB3
.29
2
6338
12
GLU
HB3
.339
2
5399
45
GLU
HB3
.37
2
4553
23
GLU
HB3
.4
2
4290
38
GLU
HB3
.44
1
1516
14
GLU
HB3
.5
1
5907
93
GLU
HB3
.51
1
4205
59
GLU
HB3
.51
2
5054
130
GLU
HB3
.51
2
5873
74
GLU
HB3
.52
2
5036
19
GLU
HB3
.54
.
15208
19
GLU
HB3
.546
2
6811
61
GLU
HB3
.6
.
4406
5
GLU
HB3
.62
1
4064
101
GLU
HB3
.63
2
4030
121
GLU
HB3
.63
1
15361
60
GLU
HB3
.636
2
6873
250
GLU
HB3
.638
2
6454
160
GLU
HB3
.65
2
10115
56
GLU
HB3
.658
2
15431
78
GLU
HB3
.66
2
4321
51
GLU
HB3
.67
2
5239
12
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
7165
79
GLU
HB3
.723
1
6724
68
GLU
HB3
.729
.
10128
78
GLU
HB3
.73
2
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
4268
6
GLU
HB3
.77
1
5261
89
GLU
HB3
.794
2
15618
96
GLU
HB3
.795
2
15263
26
GLU
HB3
.8
2
7094
26
GLU
HB3
.818
2
4231
6
GLU
HB3
.821
.
7114
44
GLU
HB3
.83
2
4222
2
GLU
HB3
.83
.
4231
6
GLU
HB3
.831
.
15821
17
GLU
HB3
.832
2
4333
51
GLU
HB3
.833
2
4686
19
GLU
HB3
.84
2
4333
64
GLU
HB3
.857
2
5401
37
GLU
HB3
.87
2
6405
50
GLU
HB3
.8773
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
4222
22
GLU
HB3
.92
.
4706
86
GLU
HB3
.928
1
5391
74
GLU
HB3
.93
.
6398
96
GLU
HB3
.932
2
4241
11
GLU
HB3
.935
1
6938
76
GLU
HB3
.94
2
6841
27
GLU
HB3
.954
.
6546
157
GLU
HB3
.96
2
10108
37
GLU
HB3
.96
2
5061
87
GLU
HB3
.96
2
5392
11
GLU
HB3
.97
2
6295
166
GLU
HB3
.97
1
6529
48
GLU
HB3
.974
2
6063
7
GLU
HB3
.98
.
15439
49
GLU
HB3
.983
.
1393
29
GLU
HB3
.99
2
1394
29
GLU
HB3
.99
2
6064
7
GLU
HB3
.993
.
6035
88
GLU
HB3
0
2
15560
78
GLU
HB3
1
2
7034
41
GLU
HB3
1.01
.
5100
42
GLU
HB3
1.01
1
10213
40
GLU
HB3
1.014
2
6134
18
GLU
HB3
1.03
1
6259
41
GLU
HB3
1.049
1
6603
20
GLU
HB3
1.05
2
15193
81
GLU
HB3
1.05
2
6882
25
GLU
HB3
1.059
2
4215
100
GLU
HB3
1.06
1
6928
47
GLU
HB3
1.062
2
4060
144
GLU
HB3
1.07
2
6847
20
GLU
HB3
1.07
2
6343
148
GLU
HB3
1.07
2
10131
24
GLU
HB3
1.072
2
7297
23
GLU
HB3
1.079
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
10109
15
GLU
HB3
1.101
2
7298
71
GLU
HB3
1.101
2
5529
24
GLU
HB3
1.106
.
15109
36
GLU
HB3
1.107
2
6726
62
GLU
HB3
1.114
2
6308
27
GLU
HB3
1.114
.
126
73
GLU
HB3
1.12
2
922
66
GLU
HB3
1.12
2
4902
2
GLU
HB3
1.12
1
15913
102
GLU
HB3
1.12
2
15128
71
GLU
HB3
1.123
2
5181
118
GLU
HB3
1.14
2
4818
142
GLU
HB3
1.14
1
15469
111
GLU
HB3
1.148
2
15469
27
GLU
HB3
1.148
2
5929
110
GLU
HB3
1.15
2
923
66
GLU
HB3
1.15
2
6391
103
GLU
HB3
1.15
1
10101
37
GLU
HB3
1.155
2
15618
97
GLU
HB3
1.157
2
4042
34
GLU
HB3
1.16
2
4722
59
GLU
HB3
1.16
1
133
46
GLU
HB3
1.16
1
6287
41
GLU
HB3
1.168
2
4679
102
GLU
HB3
1.17
.
15618
13
GLU
HB3
1.18
2
4878
35
GLU
HB3
1.19
2
6781
84
GLU
HB3
1.19
1
6565
103
GLU
HB3
1.19
2
6225
10
GLU
HB3
1.19
2
4446
62
GLU
HB3
1.19
.
7172
36
GLU
HB3
1.192
2
15457
60
GLU
HB3
1.193
1
5275
64
GLU
HB3
1.195
1
4734
51
GLU
HB3
1.2
2
4268
27
GLU
HB3
1.2
1
15193
17
GLU
HB3
1.2
2
4755
18
GLU
HB3
1.2
1
6003
122
GLU
HB3
1.208
2
4340
79
GLU
HB3
1.21
1
4370
50
GLU
HB3
1.21
2
4300
61
GLU
HB3
1.21
2
15127
21
GLU
HB3
1.21
2
4299
61
GLU
HB3
1.21
2
5558
20
GLU
HB3
1.213
1
6563
99
GLU
HB3
1.213
2
7274
31
GLU
HB3
1.213
2
4920
80
GLU
HB3
1.218
1
6581
55
GLU
HB3
1.22
1
6371
54
GLU
HB3
1.22
2
6075
99
GLU
HB3
1.22
1
5094
79
GLU
HB3
1.22
.
7218
54
GLU
HB3
1.222
.
4992
92
GLU
HB3
1.226
2
4742
48
GLU
HB3
1.23
2
4588
48
GLU
HB3
1.23
2
4224
26
GLU
HB3
1.23
1
15439
34
GLU
HB3
1.236
.
10074
27
GLU
HB3
1.237
2
15534
44
GLU
HB3
1.244
2
4902
21
GLU
HB3
1.25
2
4091
86
GLU
HB3
1.25
1
4902
100
GLU
HB3
1.25
1
15597
143
GLU
HB3
1.255
2
15598
143
GLU
HB3
1.255
2
4186
46
GLU
HB3
1.26
2
5822
120
GLU
HB3
1.26
2
5622
29
GLU
HB3
1.26
1
4514
37
GLU
HB3
1.26
.
4448
130
GLU
HB3
1.26
2
4833
9
GLU
HB3
1.26
2
4407
58
GLU
HB3
1.26
2
5823
238
GLU
HB3
1.26
2
10006
59
GLU
HB3
1.261
2
5205
3
GLU
HB3
1.263
.
15240
109
GLU
HB3
1.267
2
4335
32
GLU
HB3
1.27
1
4335
152
GLU
HB3
1.27
2
4259
74
GLU
HB3
1.28
1
6336
30
GLU
HB3
1.28
1
5602
84
GLU
HB3
1.289
1
5862
82
GLU
HB3
1.29
1
15804
41
GLU
HB3
1.291
2
15057
60
GLU
HB3
1.291
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