VAL H Chemical Shift Outliers

___________________________________________________
VAL H Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
56240
8.273
3.98
12.585
0.663


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
7433
18
VAL
H
10.275
1
4704
131
VAL
H
10.28
1
19230
67
VAL
H
10.282
1
27747
77
VAL
H
10.283
1
11569
111
VAL
H
10.288
1
4705
131
VAL
H
10.313
1
15164
406
VAL
H
10.318
1
325
62
VAL
H
10.32
1
940
62
VAL
H
10.33
1
326
62
VAL
H
10.33
1
7375
406
VAL
H
10.331
1
25463
49
VAL
H
10.334
1
16578
27
VAL
H
10.336
1
25827
40
VAL
H
10.339
1
4821
76
VAL
H
10.342
1
7003
136
VAL
H
10.349
1
6711
116
VAL
H
10.35
1
247
62
VAL
H
10.35
1
19560
136
VAL
H
10.35
1
6811
36
VAL
H
10.36
.
26752
12
VAL
H
10.367
1
25462
49
VAL
H
10.368
1
6646
50
VAL
H
10.37
1
4986
261
VAL
H
10.38
1
16317
110
VAL
H
10.389
1
349
40
VAL
H
10.4
1
2261
35
VAL
H
10.4
1
15969
13
VAL
H
10.407
1
6022
42
VAL
H
10.41
1
19047
165
VAL
H
10.41
1
7014
100
VAL
H
10.415
1
19047
165
VAL
H
10.418
1
27146
89
VAL
H
10.419
1
4437
8
VAL
H
10.42
1
19048
165
VAL
H
10.421
1
19048
165
VAL
H
10.434
1
26761
139
VAL
H
10.436
.
5355
147
VAL
H
10.459
1
5595
52
VAL
H
10.46
1
16245
29
VAL
H
10.462
1
26590
19
VAL
H
10.5011
1
11601
83
VAL
H
10.502
1
19726
52
VAL
H
10.519
1
26534
48
VAL
H
10.52
1
18876
91
VAL
H
10.537
1
4343
191
VAL
H
10.54
1
16598
19
VAL
H
10.56
1
19736
92
VAL
H
10.578
1
6024
19
VAL
H
10.588
1
26586
19
VAL
H
10.5966
1
17405
45
VAL
H
10.599
1
11041
90
VAL
H
10.612
1
17277
98
VAL
H
10.63
1
16193
81
VAL
H
10.64
1
6184
58
VAL
H
10.658
1
7238
19
VAL
H
10.661
1
6357
19
VAL
H
10.663
1
7239
19
VAL
H
10.663
1
7237
19
VAL
H
10.665
1
7236
19
VAL
H
10.695
1
15128
8
VAL
H
10.715
1
18053
97
VAL
H
10.724
1
7428
69
VAL
H
10.75
1
4377
36
VAL
H
10.79
1
18081
70
VAL
H
10.855
1
7059
163
VAL
H
10.892
1
34101
93
VAL
H
10.923
1
15452
44
VAL
H
10.93
1
5224
86
VAL
H
10.95
1
4987
261
VAL
H
10.98
1
4318
164
VAL
H
10.98
1
16447
198
VAL
H
10.98
1
16708
183
VAL
H
11.03
1
4354
261
VAL
H
11.034
1
6807
261
VAL
H
11.049
1
15485
97
VAL
H
11.072
.
26932
67
VAL
H
11.11
1
25663
62
VAL
H
11.229
.
18081
70
VAL
H
11.274
1
19098
76
VAL
H
11.285
1
18185
62
VAL
H
11.3
1
7089
136
VAL
H
11.38
1
25859
136
VAL
H
11.38
1
30375
180
VAL
H
11.387
.
6895
101
VAL
H
11.389
1
15327
75
VAL
H
11.39
1
10264
65
VAL
H
11.467
1
25831
84
VAL
H
11.519
1
18741
309
VAL
H
11.554
1
5819
80
VAL
H
11.63
1
6910
15
VAL
H
11.66
1
18588
31
VAL
H
12.04
1
16133
122
VAL
H
12.585
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
4367
206
VAL
H
3.98
1
6231
41
VAL
H
4.72
1
6603
21
VAL
H
4.9
1
16181
12
VAL
H
5
1
16179
12
VAL
H
5.02
1
16180
12
VAL
H
5.02
1
15554
9
VAL
H
5.029
1
16671
12
VAL
H
5.03
1
4149
98
VAL
H
5.12
1
30042
22
VAL
H
5.164
1
34005
21
VAL
H
5.205
1
6475
64
VAL
H
5.221
1
19051
85
VAL
H
5.248
1
16216
8
VAL
H
5.28
1
26597
146
VAL
H
5.318
1
11531
47
VAL
H
5.33
.
16447
68
VAL
H
5.34
1
10093
17
VAL
H
5.353
1
26901
54
VAL
H
5.384
1
17399
6
VAL
H
5.4
1
11160
31
VAL
H
5.453
1
5232
121
VAL
H
5.52
1
5393
102
VAL
H
5.549
1
6829
69
VAL
H
5.592
1
7024
59
VAL
H
5.595
.
16803
58
VAL
H
5.65
1
6189
76
VAL
H
5.652
1
26991
59
VAL
H
5.677
1
5073
59
VAL
H
5.688
.
15893
135
VAL
H
5.712
1
6748
43
VAL
H
5.719
.
15596
56
VAL
H
5.743
1
15837
7
VAL
H
5.75
1
26972
128
VAL
H
5.76
1
16675
39
VAL
H
5.771
1
5047
44
VAL
H
5.776
1
27312
127
VAL
H
5.787
1
17476
47
VAL
H
5.796
1
26759
105
VAL
H
5.797
1
280
58
VAL
H
5.8
1
5255
59
VAL
H
5.81
.
15110
55
VAL
H
5.832
1
19082
135
VAL
H
5.8578
1
30316
58
VAL
H
5.861
1
7089
144
VAL
H
5.87
1
25859
144
VAL
H
5.87
1
16372
28
VAL
H
5.873
1
18477
109
VAL
H
5.881
1
27589
174
VAL
H
5.893
1
19028
40
VAL
H
5.893
1
26768
125
VAL
H
5.9
1
18758
24
VAL
H
5.91
1
5042
56
VAL
H
5.91
1
7053
23
VAL
H
5.91
1
25504
133
VAL
H
5.914
1
16692
64
VAL
H
5.937
1
27588
174
VAL
H
5.945
1
27346
48
VAL
H
5.959
1
26767
122
VAL
H
5.97837
.
17820
213
VAL
H
5.987
1
5516
119
VAL
H
5.99
1
4852
62
VAL
H
5.99
1
34201
7
VAL
H
6
1
4703
56
VAL
H
6
1
27844
86
VAL
H
6.001
.
26648
26
VAL
H
6.02
1
17245
60
VAL
H
6.025
1
5658
45
VAL
H
6.03
1
18375
69
VAL
H
6.04
1
27091
120
VAL
H
6.042
.
4914
59
VAL
H
6.06
1
34180
70
VAL
H
6.068
1
19839
61
VAL
H
6.068
1
15243
73
VAL
H
6.07
1
6518
27
VAL
H
6.1
1
16833
71
VAL
H
6.101
1
4686
59
VAL
H
6.11
1
1991
37
VAL
H
6.11
1
27249
165
VAL
H
6.114
.
25728
51
VAL
H
6.12
.
16567
58
VAL
H
6.125
1
34185
20
VAL
H
6.13
1
4022
31
VAL
H
6.13
1
17960
96
VAL
H
6.137
1
25639
61
VAL
H
6.14
1
27859
31
VAL
H
6.14
.
17597
15
VAL
H
6.14
1
27411
19
VAL
H
6.14
1
17448
31
VAL
H
6.147
1
16695
155
VAL
H
6.149
1
16266
44
VAL
H
6.154
1
19787
15
VAL
H
6.157
1
25556
41
VAL
H
6.16
1
15935
28
VAL
H
6.167
1
16600
58
VAL
H
6.17
1
19490
140
VAL
H
6.178
1
260
39
VAL
H
6.18
1
26646
166
VAL
H
6.188
1
18246
186
VAL
H
6.189
1
19272
119
VAL
H
6.191
1
27133
127
VAL
H
6.191
1
4040
27
VAL
H
6.2
1
6505
11
VAL
H
6.202
1
11609
53
VAL
H
6.208
1
25628
148
VAL
H
6.20816
.
5514
55
VAL
H
6.21
1
27133
127
VAL
H
6.217
1
27791
48
VAL
H
6.219
1
25629
148
VAL
H
6.21974
.
27791
48
VAL
H
6.22
1
5886
142
VAL
H
6.22
1
18245
186
VAL
H
6.221
1
27791
48
VAL
H
6.221
1
15606
53
VAL
H
6.222
1
15740
11
VAL
H
6.222
1
27631
165
VAL
H
6.222
.
27791
48
VAL
H
6.224
1
30275
138
VAL
H
6.225
1
27791
48
VAL
H
6.225
1
16542
51
VAL
H
6.225
1
16538
51
VAL
H
6.232
1
6055
146
VAL
H
6.24
1
26744
85
VAL
H
6.241
.
27833
98
VAL
H
6.247
1
4453
56
VAL
H
6.25
1
6047
146
VAL
H
6.25
1
15823
9
VAL
H
6.258
1
25400
38
VAL
H
6.259
1
4155
58
VAL
H
6.26
1
19413
63
VAL
H
6.262
1
27762
98
VAL
H
6.264
1
10091
81
VAL
H
6.265
1
10236
32
VAL
H
6.267
1
10237
32
VAL
H
6.267
1
19093
148
VAL
H
6.2676
1
25403
190
VAL
H
6.268
1
25357
148
VAL
H
6.27037
.
10239
87
VAL
H
6.272
1
25353
148
VAL
H
6.27474
.
10238
78
VAL
H
6.276
1
11450
80
VAL
H
6.276
1
19090
148
VAL
H
6.2769
1
19091
148
VAL
H
6.2778
1
10144
31
VAL
H
6.279
1
79
39
VAL
H
6.28
1
15001
40
VAL
H
6.283
1