VAL HB Chemical Shift Outliers

___________________________________________________
VAL HB Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
36329
1.976
-27.48
31.75
0.487


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
17886
12
VAL
HB
3.441
1
16443
68
VAL
HB
3.557
1
4817
66
VAL
HB
3.6
1
16306
120
VAL
HB
3.61
1
6888
64
VAL
HB
3.627
1
4777
73
VAL
HB
3.72
1
6142
62
VAL
HB
3.92
1
4817
42
VAL
HB
31.75
1
5937
13
VAL
HB
4.091
1
5939
16
VAL
HB
4.218
1
7218
128
VAL
HB
4.265
.
6921
65
VAL
HB
4.317
1
5745
65
VAL
HB
4.56
1
4076
183
VAL
HB
4.78
1
5279
13
VAL
HB
5.907
.
4744
13
VAL
HB
6.035
.


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
11232
86
VAL
HB
-.007
1
15063
106
VAL
HB
-.017
1
16691
21
VAL
HB
-.02
1
10327
91
VAL
HB
-.022
1
11111
62
VAL
HB
-.022
1
10146
68
VAL
HB
-.045
1
10333
87
VAL
HB
-.048
1
10321
85
VAL
HB
-.056
1
18292
59
VAL
HB
-.061
1
18464
144
VAL
HB
-.071
1
10162
77
VAL
HB
-.078
1
6230
98
VAL
HB
-.09
1
7009
132
VAL
HB
-.092
.
11357
25
VAL
HB
-.1
1
6337
69
VAL
HB
-.105
1
6230
98
VAL
HB
-.11
1
11258
76
VAL
HB
-.113
1
16216
8
VAL
HB
-.15
1
5742
142
VAL
HB
-.195
.
16444
54
VAL
HB
-.211
1
16370
90
VAL
HB
-.225
1
10271
93
VAL
HB
-.228
1
4381
7
VAL
HB
-.254
1
16872
16
VAL
HB
-.255
1
6280
54
VAL
HB
-.257
1
16882
54
VAL
HB
-.273
1
7280
56
VAL
HB
-.28
1
2575
54
VAL
HB
-.29
1
6964
47
VAL
HB
-.3
1
5151
55
VAL
HB
-.32
1
6578
95
VAL
HB
-.321
1
4109
79
VAL
HB
-.321
1
6869
99
VAL
HB
-.34
1
18531
54
VAL
HB
-.37
1
6201
78
VAL
HB
-.379
1
4109
79
VAL
HB
-.393
1
11308
81
VAL
HB
-.395
1
16958
54
VAL
HB
-.415
1
4109
79
VAL
HB
-.429
1
4436
72
VAL
HB
-.45
1
6159
30
VAL
HB
-.46
1
15554
9
VAL
HB
-.526
1
4435
22
VAL
HB
-.54
1
4288
8
VAL
HB
-.54
1
4184
4
VAL
HB
-.56
1
10253
14
VAL
HB
-.619
1
17318
11
VAL
HB
-.809
1
18045
9
VAL
HB
-.82
1
6634
18
VAL
HB
-.82
1
5625
18
VAL
HB
-.88
1
16180
12
VAL
HB
-1.194
1
16179
12
VAL
HB
-1.2
1
16181
12
VAL
HB
-1.2
1
19109
14
VAL
HB
-1.218
1
15279
46
VAL
HB
-1.219
1
16671
12
VAL
HB
-1.24
1
16443
18
VAL
HB
-1.415
1
956
32
VAL
HB
-18.5
1
16849
41
VAL
HB
-26.12
1
15375
41
VAL
HB
-26.12
1
15375
8
VAL
HB
-27.48
1
16849
8
VAL
HB
-27.48
1
10320
88
VAL
HB
.003
1
10332
67
VAL
HB
.012
1
5809
93
VAL
HB
.02
1
5679
56
VAL
HB
.03
1
7270
102
VAL
HB
.03
1
5809
93
VAL
HB
.04
1
18156
44
VAL
HB
.04
1
10328
72
VAL
HB
.048
1
1639
59
VAL
HB
.05
1
4758
61
VAL
HB
.05
1
16803
40
VAL
HB
.053
1
15924
154
VAL
HB
.055
1
10330
68
VAL
HB
.057
1
11294
81
VAL
HB
.059
1
18388
44
VAL
HB
.066
1
4022
143
VAL
HB
.07
1
6376
83
VAL
HB
.07
1
10160
78
VAL
HB
.071
1
10334
68
VAL
HB
.077
1
7180
111
VAL
HB
.08
1
17809
89
VAL
HB
.08
1
16712
56
VAL
HB
.094
1
6988
60
VAL
HB
.096
1
16713
56
VAL
HB
.099
1
15692
84
VAL
HB
.1
1
6730
64
VAL
HB
.106
.
15777
62
VAL
HB
.11
1
4948
39
VAL
HB
.12
1
6685
177
VAL
HB
.123
1
10028
21
VAL
HB
.124
1
15814
75
VAL
HB
.13
1
10143
82
VAL
HB
.134
1
15685
84
VAL
HB
.138
1
5988
39
VAL
HB
.14
1
5786
119
VAL
HB
.14
1
10253
88
VAL
HB
.145
1
11116
21
VAL
HB
.146
1
4195
39
VAL
HB
.15
1
18186
29
VAL
HB
.156
1
6365
43
VAL
HB
.16
1
17039
54
VAL
HB
.16
1
15074
46
VAL
HB
.164
1
18238
95
VAL
HB
.165
1
4804
59
VAL
HB
.17
1
4803
59
VAL
HB
.17
1
5165
136
VAL
HB
.179
1
10163
70
VAL
HB
.189
1
4809
59
VAL
HB
.19
1
4808
59
VAL
HB
.19
1
16016
22
VAL
HB
.2
1
1766
86
VAL
HB
.2
1
6369
80
VAL
HB
.21
1
5269
87
VAL
HB
.21
1
15607
78
VAL
HB
.211
1
10312
88
VAL
HB
.213
1
15925
154
VAL
HB
.214
1
6888
95
VAL
HB
.216
1
4131
61
VAL
HB
.22
.
5025
39
VAL
HB
.22
1
11246
112
VAL
HB
.224
1
294
59
VAL
HB
.23
1
19033
53
VAL
HB
.231
.
17586
72
VAL
HB
.231
1
18663
173
VAL
HB
.233
1
5343
95
VAL
HB
.24
1
7008
152
VAL
HB
.249
.
295
59
VAL
HB
.25
1
16674
68
VAL
HB
.255
1
15927
101
VAL
HB
.256
1
4159
36
VAL
HB
.256
1
5056
19
VAL
HB
.28
1
19001
45
VAL
HB
.288
9
15805
86
VAL
HB
.29
1
10323
71
VAL
HB
.291
1
18389
44
VAL
HB
.296
1
10075
65
VAL
HB
.297
1
2331
36
VAL
HB
.3
1
18156
39
VAL
HB
.3
1
11100
31
VAL
HB
.301
1
16443
11
VAL
HB
.305
1
695
86
VAL
HB
.31
1
16006
3
VAL
HB
.31
1
6585
83
VAL
HB
.313
1
10084
38
VAL
HB
.314
1
15893
78
VAL
HB
.317
1
5006
39
VAL
HB
.32
1
6475
85
VAL
HB
.32
1
16361
6
VAL
HB
.323
1
10258
77
VAL
HB
.325
1
17420
90
VAL
HB
.328
1
5969
86
VAL
HB
.33
1
4947
20
VAL
HB
.33
1
5407
94
VAL
HB
.335
.
18250
95
VAL
HB
.339
1
4022
68
VAL
HB
.34
1
6365
83
VAL
HB
.34
1
6539
37
VAL
HB
.341
1
6536
37
VAL
HB
.341
1
6334
26
VAL
HB
.342
1
10161
69
VAL
HB
.345
1
11117
48
VAL
HB
.346
1
11425
33
VAL
HB
.348
1
6847
67
VAL
HB
.35
1
16362
100
VAL
HB
.354
1
16630
100
VAL
HB
.36
1
1203
68
VAL
HB
.36
1
4947
84
VAL
HB
.37
1
6904
6
VAL
HB
.37
1
6612
75
VAL
HB
.37
.
4041
86
VAL
HB
.37
1
15537
54
VAL
HB
.379
1
4425
66
VAL
HB
.38
1
7024
41
VAL
HB
.385
.
6766
46
VAL
HB
.389
1
6603
67
VAL
HB
.391
1
11253
12
VAL
HB
.394
1
1204
68
VAL
HB
.4
1
15785
86
VAL
HB
.4
.
6248
59
VAL
HB
.4
1
4039
86
VAL
HB
.4
1
4130
61
VAL
HB
.4
.
17165
38
VAL
HB
.405
1
4426
66
VAL
HB
.405
1
6288
38
VAL
HB
.406
.
17902
149
VAL
HB
.409
1
4946
20
VAL
HB
.41
1
17515
81
VAL
HB
.41
1
4946
84
VAL
HB
.41
1
5357
3
VAL
HB
.41
1
5783
38
VAL
HB
.418
1
11160
52
VAL
HB
.418
1
16154
73
VAL
HB
.42
1
16051
73
VAL
HB
.42
1
4623
71
VAL
HB
.42
1
4435
1
VAL
HB
.42
1
18607
41
VAL
HB
.424
1
15480
38
VAL
HB
.428
1
16347
77
VAL
HB
.43
1
15761
18
VAL
HB
.43
1
16347
139
VAL
HB
.43
1
16096
47
VAL
HB
.434
1
5784
38
VAL
HB
.435
1
17853
91
VAL
HB
.436
1
18122
107
VAL
HB
.437
1
17890
149
VAL
HB
.44
1
10286
45
VAL
HB
.44
1
5169
38
VAL
HB
.443
1
18380
49
VAL
HB
.447
1
18574
39
VAL
HB
.448
1
6723
64
VAL
HB
.449
.
4838
39
VAL
HB
.45
1
5782
35
VAL
HB
.45
1
3078
37
VAL
HB
.45
1
16355
15
VAL
HB
.455
1
15661
101
VAL
HB
.456
1
19014
56
VAL
HB
.459
1
10325
45
VAL
HB
.464
1
18575
39
VAL
HB
.468
1
16443
67
VAL
HB
.473
1
16443
4
VAL
HB
.478
1
10042
49
VAL
HB
.48
1
11208
80
VAL
HB
.484
1
18755
74
VAL
HB
.487
1
17226
94
VAL
HB
.487
1
5024
39
VAL
HB
.49
1
7365
27
VAL
HB
.5
1
17530
94
VAL
HB
.5
1
17806
81
VAL
HB
.502
1
17279
61
VAL
HB
.503
1
16491
8
VAL
HB
.503
1
16649
41
VAL
HB
.507
1
10273
85
VAL
HB
.51
1
16406
8
VAL
HB
.513
1