GLU HB2 Chemical Shift Outliers

___________________________________________________
GLU HB2 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
20797
2.028
-1.296
4.82
0.227


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
5973
87
GLU
HB2
2.718
.
4648
93
GLU
HB2
2.72
.
5745
63
GLU
HB2
2.72
2
4115
41
GLU
HB2
2.72
1
15097
28
GLU
HB2
2.72
2
4980
10
GLU
HB2
2.72
2
15608
70
GLU
HB2
2.723
2
6727
20
GLU
HB2
2.729
2
15722
13
GLU
HB2
2.729
2
6272
120
GLU
HB2
2.73
1
5279
22
GLU
HB2
2.736
.
6080
121
GLU
HB2
2.738
4
4062
39
GLU
HB2
2.74
1
5983
65
GLU
HB2
2.74
2
5770
31
GLU
HB2
2.74
2
1138
20
GLU
HB2
2.74
2
6903
5
GLU
HB2
2.7428
1
4071
29
GLU
HB2
2.75
1
4116
14
GLU
HB2
2.76
1
4115
14
GLU
HB2
2.77
1
5745
47
GLU
HB2
2.77
2
6967
126
GLU
HB2
2.77
1
6313
98
GLU
HB2
2.77
2
5361
18
GLU
HB2
2.77
2
4602
59
GLU
HB2
2.78
2
6621
62
GLU
HB2
2.78
2
6837
75
GLU
HB2
2.785
.
4994
25
GLU
HB2
2.79
1
15762
94
GLU
HB2
2.797
2
15229
27
GLU
HB2
2.803
.
4080
56
GLU
HB2
2.81
2
5275
168
GLU
HB2
2.81
2
5298
66
GLU
HB2
2.81
2
4136
14
GLU
HB2
2.81
2
4832
12
GLU
HB2
2.81
.
5009
70
GLU
HB2
2.819
.
6693
11
GLU
HB2
2.819
2
4832
32
GLU
HB2
2.82
.
4263
106
GLU
HB2
2.82
2
4913
89
GLU
HB2
2.823
1
5185
32
GLU
HB2
2.83
2
5105
62
GLU
HB2
2.83
2
4163
28
GLU
HB2
2.83
1
7241
6
GLU
HB2
2.83
2
4159
38
GLU
HB2
2.838
1
15229
32
GLU
HB2
2.845
.
4114
66
GLU
HB2
2.86
1
4056
31
GLU
HB2
2.86
2
5872
53
GLU
HB2
2.87
2
4056
104
GLU
HB2
2.87
2
4832
20
GLU
HB2
2.88
.
6023
31
GLU
HB2
2.89
2
4744
31
GLU
HB2
2.891
.
15433
13
GLU
HB2
2.9
0
4091
99
GLU
HB2
2.9
2
15434
13
GLU
HB2
2.9
0
5346
5
GLU
HB2
2.9
1
1875
75
GLU
HB2
2.9
1
15229
13
GLU
HB2
2.903
.
495
75
GLU
HB2
2.91
1
5866
34
GLU
HB2
2.91
1
5194
117
GLU
HB2
2.91
2
5239
41
GLU
HB2
2.92
2
6079
2
GLU
HB2
2.921
1
15802
39
GLU
HB2
2.928
2
6837
20
GLU
HB2
2.939
.
5946
53
GLU
HB2
2.94
1
4602
43
GLU
HB2
2.94
2
6248
36
GLU
HB2
2.95
1
6444
95
GLU
HB2
2.95
.
5771
2
GLU
HB2
2.95
1
15717
72
GLU
HB2
2.951
.
4210
10
GLU
HB2
2.96
1
5232
184
GLU
HB2
2.96
2
5279
31
GLU
HB2
2.963
.
4305
72
GLU
HB2
2.97
1
15025
1
GLU
HB2
2.975
.
6131
41
GLU
HB2
2.99
1
4832
40
GLU
HB2
3
.
15210
17
GLU
HB2
3
2
6612
52
GLU
HB2
3.01
.
4402
148
GLU
HB2
3.01
2
5748
18
GLU
HB2
3.01
1
4129
72
GLU
HB2
3.02
2
15094
90
GLU
HB2
3.03
1
6519
77
GLU
HB2
3.054
2
5005
70
GLU
HB2
3.08
1
7287
2
GLU
HB2
3.094
1
5094
60
GLU
HB2
3.1
.
15247
70
GLU
HB2
3.117
2
15913
85
GLU
HB2
3.13
2
6122
43
GLU
HB2
3.138
2
4379
50
GLU
HB2
3.16
2
4620
50
GLU
HB2
3.16
2
6230
90
GLU
HB2
3.17
1
6230
90
GLU
HB2
3.2
1
4434
81
GLU
HB2
3.21
2
6499
1
GLU
HB2
3.24
2
4736
50
GLU
HB2
3.28
2
5713
50
GLU
HB2
3.32
2
5373
4
GLU
HB2
3.33
1
15010
74
GLU
HB2
3.349
2
5352
94
GLU
HB2
3.41
2
6743
54
GLU
HB2
3.44
1
5937
12
GLU
HB2
3.764
1
5239
107
GLU
HB2
4.46
2
4475
10
GLU
HB2
4.82
2


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
6343
148
GLU
HB2
-.02
2
7114
44
GLU
HB2
-.22
2
10128
78
GLU
HB2
-1.296
2
6860
62
GLU
HB2
.103
2
4742
48
GLU
HB2
.12
2
4588
48
GLU
HB2
.12
2
5399
45
GLU
HB2
.15
2
6934
103
GLU
HB2
.18
2
4205
59
GLU
HB2
.19
2
10101
37
GLU
HB2
.213
2
7297
23
GLU
HB2
.219
2
4406
5
GLU
HB2
.25
1
6546
157
GLU
HB2
.27
2
7209
80
GLU
HB2
.34
2
7286
127
GLU
HB2
.373
2
4899
26
GLU
HB2
.39
1
7210
22
GLU
HB2
.429
2
1393
29
GLU
HB2
.48
2
1394
29
GLU
HB2
.48
2
5036
19
GLU
HB2
.48
.
1516
14
GLU
HB2
.5
1
5115
41
GLU
HB2
.51
2
4679
102
GLU
HB2
.5248
.
5846
34
GLU
HB2
.53
2
5849
48
GLU
HB2
.53
.
5912
62
GLU
HB2
.54
2
5322
40
GLU
HB2
.578
2
4304
28
GLU
HB2
.58
2
6564
76
GLU
HB2
.62
2
15072
76
GLU
HB2
.62
2
4030
121
GLU
HB2
.63
1
4833
63
GLU
HB2
.64
1
6503
3
GLU
HB2
.668
2
6188
59
GLU
HB2
.67
2
10098
32
GLU
HB2
.695
2
4268
6
GLU
HB2
.71
1
7298
71
GLU
HB2
.71
2
4231
6
GLU
HB2
.732
.
4229
6
GLU
HB2
.732
2
7007
94
GLU
HB2
.734
2
5784
51
GLU
HB2
.735
2
6604
3
GLU
HB2
.736
2
376
63
GLU
HB2
.74
2
4231
6
GLU
HB2
.742
.
4229
6
GLU
HB2
.742
2
5169
51
GLU
HB2
.744
1
4553
95
GLU
HB2
.75
1
5783
51
GLU
HB2
.751
2
5013
16
GLU
HB2
.76
1
4574
78
GLU
HB2
.76
1
5003
70
GLU
HB2
.79
2
15167
6
GLU
HB2
.8
2
6391
103
GLU
HB2
.8
1
4222
2
GLU
HB2
.83
.
5933
34
GLU
HB2
.83
1
6807
44
GLU
HB2
.835
1
10108
37
GLU
HB2
.844
2
15361
97
GLU
HB2
.85
2
1719
66
GLU
HB2
.85
2
346
66
GLU
HB2
.85
1
15816
101
GLU
HB2
.86
2
6287
41
GLU
HB2
.876
2
6873
250
GLU
HB2
.885
2
10125
39
GLU
HB2
.89
2
5005
31
GLU
HB2
.9
2
126
73
GLU
HB2
.9
2
6003
122
GLU
HB2
.904
2
4818
142
GLU
HB2
.91
1
7094
26
GLU
HB2
.917
2
4222
22
GLU
HB2
.92
.
6073
77
GLU
HB2
.93
.
15718
95
GLU
HB2
.945
2
15457
60
GLU
HB2
.946
1
6337
81
GLU
HB2
.952
2
10125
81
GLU
HB2
.956
2
15120
115
GLU
HB2
.96
.
6690
80
GLU
HB2
.968
2
6288
51
GLU
HB2
.976
.
4112
4
GLU
HB2
.99
1
15828
27
GLU
HB2
.991
2
5225
14
GLU
HB2
1
2
2024
50
GLU
HB2
1.01
2
5100
42
GLU
HB2
1.01
1
7034
41
GLU
HB2
1.01
.
4686
38
GLU
HB2
1.02
2
15718
21
GLU
HB2
1.027
2
4233
26
GLU
HB2
1.0295
2
4408
5
GLU
HB2
1.03
1
5239
12
GLU
HB2
1.04
2
5392
11
GLU
HB2
1.04
2
6341
141
GLU
HB2
1.044
2
6860
64
GLU
HB2
1.047
2
4251
43
GLU
HB2
1.06
2
5873
74
GLU
HB2
1.07
2
4290
38
GLU
HB2
1.09
1
5401
37
GLU
HB2
1.1
2
345
66
GLU
HB2
1.1
1
1720
66
GLU
HB2
1.1
2
4900
12
GLU
HB2
1.11
2
4252
43
GLU
HB2
1.11
2
6382
92
GLU
HB2
1.12
2
5627
108
GLU
HB2
1.12
2
4902
2
GLU
HB2
1.12
1
6603
20
GLU
HB2
1.126
2
5000
58
GLU
HB2
1.13
1
6847
20
GLU
HB2
1.133
2
7004
59
GLU
HB2
1.14
2
4333
51
GLU
HB2
1.148
2
15846
10
GLU
HB2
1.16
2
4722
59
GLU
HB2
1.16
1
133
46
GLU
HB2
1.16
1
4064
109
GLU
HB2
1.16
2
4491
27
GLU
HB2
1.17
2
15509
36
GLU
HB2
1.17
2
4140
27
GLU
HB2
1.17
2
6938
83
GLU
HB2
1.17
2
6213
39
GLU
HB2
1.181
2
6338
12
GLU
HB2
1.185
2
4294
45
GLU
HB2
1.19
2
5275
64
GLU
HB2
1.195
1
15240
109
GLU
HB2
1.196
2
6454
160
GLU
HB2
1.2
2
4030
169
GLU
HB2
1.2
1
15167
71
GLU
HB2
1.2
2
4231
27
GLU
HB2
1.201
.
4229
27
GLU
HB2
1.201
2
6405
50
GLU
HB2
1.206
2
5529
24
GLU
HB2
1.214
.
4638
23
GLU
HB2
1.215
.
6035
80
GLU
HB2
1.22
2
5179
56
GLU
HB2
1.22
.
6581
55
GLU
HB2
1.22
1
15315
88
GLU
HB2
1.226
2
4064
101
GLU
HB2
1.23
2
4330
54
GLU
HB2
1.231
.
4902
100
GLU
HB2
1.25
1
4091
86
GLU
HB2
1.25
1
5786
113
GLU
HB2
1.26
1
7266
67
GLU
HB2
1.26
2
6295
166
GLU
HB2
1.265
1
15270
108
GLU
HB2
1.268
2
4706
86
GLU
HB2
1.268
1
4335
32
GLU
HB2
1.27
1
4122
39
GLU
HB2
1.27
2
5078
23
GLU
HB2
1.28
2
326
36
GLU
HB2
1.28
2
4279
27
GLU
HB2
1.28
1
6336
30
GLU
HB2
1.28
1
4878
35
GLU
HB2
1.28
2
5602
84
GLU
HB2
1.289
1
5285
120
GLU
HB2
1.29
1
4229
27
GLU
HB2
1.291
2
4231
27
GLU
HB2
1.291
.
15315
156
GLU
HB2
1.294
2
6613
99
GLU
HB2
1.294
2
126
100
GLU
HB2
1.3
2
5049
77
GLU
HB2
1.3
2
5683
19
GLU
HB2
1.3
.
247
36
GLU
HB2
1.3
2
10137
139
GLU
HB2
1.303
2
7008
146
GLU
HB2
1.305
.
15487
73
GLU
HB2
1.305
.
6330
30
GLU
HB2
1.31
1
5373
56
GLU
HB2
1.31
1
5284
120
GLU
HB2
1.31
1
5843
68
GLU
HB2
1.31
2
4312
103
GLU
HB2
1.31
1
390
38
GLU
HB2
1.31
2
5184
9
GLU
HB2
1.31
1
5820
51
GLU
HB2
1.311
.
5404
88
GLU
HB2
1.314
2
5709
87
GLU
HB2
1.32
1
4215
100
GLU
HB2
1.32
1
15560
78
GLU
HB2
1.32
2
6398
96
GLU
HB2
1.327
2
10028
25
GLU
HB2
1.327
2
6759
124
GLU
HB2
1.327
.
4302
27
GLU
HB2
1.33
2
15296
69
GLU
HB2
1.33
1
15750
29
GLU
HB2
1.33
2
5578
72
GLU
HB2
1.33
.
4270
114
GLU
HB2
1.33
2
6406
70
GLU
HB2
1.332
2
10067
103
GLU
HB2
1.335
2
15008
46
GLU
HB2
1.338
2
5695
91
GLU
HB2
1.34
2
5388
31
GLU
HB2
1.34
2
6518
59
GLU
HB2
1.34
2
6847
109
GLU
HB2
1.34
2
5328
59
GLU
HB2
1.34
2
4845
11
GLU
HB2
1.342
1