ALA H Chemical Shift Outliers

___________________________________________________
ALA H Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
52879
8.193
.004
69.229
0.670


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
4027
7
ALA
H
10.21
1
6032
60
ALA
H
10.22
.
11467
59
ALA
H
10.229
1
6932
28
ALA
H
10.23
1
6786
137
ALA
H
10.234
1
5031
6
ALA
H
10.24
1
5898
142
ALA
H
10.24
1
15071
80
ALA
H
10.24
1
15070
80
ALA
H
10.24
1
18517
177
ALA
H
10.24
1
5721
137
ALA
H
10.24
1
11307
24
ALA
H
10.245
1
6090
137
ALA
H
10.249
1
6625
54
ALA
H
10.275
1
6692
66
ALA
H
10.275
1
17384
142
ALA
H
10.2763
1
18421
104
ALA
H
10.28
1
15199
192
ALA
H
10.289
1
6572
68
ALA
H
10.29
1
15757
9
ALA
H
10.29
1
6229
161
ALA
H
10.295
1
16879
59
ALA
H
10.3
1
6517
36
ALA
H
10.31
1
15488
143
ALA
H
10.31
1
11348
85
ALA
H
10.312
1
18741
195
ALA
H
10.312
1
18152
139
ALA
H
10.313
1
6984
92
ALA
H
10.32
1
18421
150
ALA
H
10.32
1
4731
14
ALA
H
10.34
1
6283
63
ALA
H
10.34
1
15174
28
ALA
H
10.34
1
16668
15
ALA
H
10.34
1
15175
28
ALA
H
10.34
1
5220
14
ALA
H
10.342
1
17902
130
ALA
H
10.346
1
18989
14
ALA
H
10.35
1
4589
54
ALA
H
10.35
.
16673
47
ALA
H
10.354
1
18387
39
ALA
H
10.355
1
17270
79
ALA
H
10.371
1
5244
13
ALA
H
10.375
1
18791
227
ALA
H
10.376
1
7180
94
ALA
H
10.38
1
6967
36
ALA
H
10.38
1
17232
37
ALA
H
10.386
1
15204
91
ALA
H
10.399
1
18760
154
ALA
H
10.402
.
4554
7
ALA
H
10.408
1
15962
69
ALA
H
10.43
1
15963
69
ALA
H
10.43
1
6184
164
ALA
H
10.433
1
18775
139
ALA
H
10.435
1
16160
78
ALA
H
10.435
1
6832
215
ALA
H
10.44
1
16600
169
ALA
H
10.44
1
15247
133
ALA
H
10.44
1
6354
33
ALA
H
10.45
1
4264
100
ALA
H
10.46
1
4264
100
ALA
H
10.46
1
15514
212
ALA
H
10.465
1
4770
16
ALA
H
10.48
1
4354
168
ALA
H
10.481
1
6965
55
ALA
H
10.49
1
15671
1
ALA
H
10.497
1
10132
17
ALA
H
10.504
1
5819
55
ALA
H
10.52
1
4106
100
ALA
H
10.5211
.
6935
215
ALA
H
10.54
1
11522
174
ALA
H
10.545
1
6051
97
ALA
H
10.547
1
7004
64
ALA
H
10.55
1
17311
6
ALA
H
10.551
1
5511
13
ALA
H
10.57
1
6966
36
ALA
H
10.57
1
5706
127
ALA
H
10.57
1
18791
81
ALA
H
10.5733
1
11434
171
ALA
H
10.575
1
6807
168
ALA
H
10.587
1
17388
58
ALA
H
10.592
.
4744
21
ALA
H
10.619
.
4955
12
ALA
H
10.62
1
11436
171
ALA
H
10.627
1
17890
130
ALA
H
10.629
1
18887
12
ALA
H
10.63
.
16376
49
ALA
H
10.647
1
7114
168
ALA
H
10.65
1
15424
13
ALA
H
10.666
1
17399
47
ALA
H
10.67
1
15440
85
ALA
H
10.679
1
17039
89
ALA
H
10.68
1
15706
176
ALA
H
10.692
1
19069
40
ALA
H
10.7
1
16881
12
ALA
H
10.7
1
4438
9
ALA
H
10.7
1
15826
46
ALA
H
10.709
1
18292
86
ALA
H
10.712
1
5666
37
ALA
H
10.714
1
7300
3
ALA
H
10.73
1
16475
165
ALA
H
10.74
1
7300
2
ALA
H
10.74
1
18588
226
ALA
H
10.74
1
5279
21
ALA
H
10.742
.
5396
6
ALA
H
10.749
1
4986
168
ALA
H
10.75
1
5368
26
ALA
H
10.78
1
5514
37
ALA
H
10.79
1
4236
191
ALA
H
10.8
1
5499
42
ALA
H
10.81
.
4329
175
ALA
H
10.81
1
6047
166
ALA
H
10.84
1
16443
23
ALA
H
10.849
1
349
66
ALA
H
10.86
1
6055
166
ALA
H
10.86
1
4744
19
ALA
H
10.866
.
6429
105
ALA
H
10.88
1
17536
72
ALA
H
10.898
1
7130
95
ALA
H
10.91
1
6304
75
ALA
H
10.936
1
6514
144
ALA
H
10.94
1
15327
76
ALA
H
10.95
1
5809
88
ALA
H
10.96
1
4329
156
ALA
H
10.96
1
4236
172
ALA
H
10.97
1
5279
19
ALA
H
10.972
.
7286
144
ALA
H
10.976
1
5809
88
ALA
H
11.02
1
4331
45
ALA
H
11.05
1
16611
72
ALA
H
11.082
1
16969
27
ALA
H
11.106
1
4384
114
ALA
H
11.136
1
18939
20
ALA
H
11.163
1
15250
167
ALA
H
11.194
1
15219
109
ALA
H
11.2
1
15248
167
ALA
H
11.224
1
5918
67
ALA
H
11.25
1
2224
67
ALA
H
11.35
1
19182
77
ALA
H
11.405
1
18235
17
ALA
H
11.43
1
4744
35
ALA
H
11.433
.
7277
67
ALA
H
11.479
1
4341
141
ALA
H
11.542
1
5843
85
ALA
H
11.58
1
4265
23
ALA
H
11.58
1
5279
35
ALA
H
11.585
.
4985
23
ALA
H
11.59
1
6685
213
ALA
H
11.857
1
18517
176
ALA
H
12.11
1
5239
4
ALA
H
12.25
1
6987
126
ALA
H
13.2
1
6983
126
ALA
H
14.8
1
16115
141
ALA
H
69.229
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
18132
72
ALA
H
.004
1
7016
72
ALA
H
.02
.
7016
53
ALA
H
.02
.
7016
27
ALA
H
.02
.
7016
28
ALA
H
.02
.
7016
13
ALA
H
.02
.
4291
13
ALA
H
.945
1
6231
94
ALA
H
3.53
1
5628
108
ALA
H
3.8
1
4101
32
ALA
H
3.97
1
5012
50
ALA
H
4.04
1
1162
22
ALA
H
4.1
1
6249
206
ALA
H
4.3
1
5171
37
ALA
H
4.36
.
6249
228
ALA
H
4.68
1
5497
59
ALA
H
4.884
1
11285
45
ALA
H
5.143
1
5011
142
ALA
H
5.2
1
4886
150
ALA
H
5.24
1
1673
142
ALA
H
5.24
1
4881
150
ALA
H
5.26
1
16807
82
ALA
H
5.269
1
1580
142
ALA
H
5.29
1
16578
82
ALA
H
5.295
1
6249
119
ALA
H
5.37
1
15680
192
ALA
H
5.452
1
5483
74
ALA
H
5.464
1
6249
257
ALA
H
5.53
1
15491
61
ALA
H
5.533
1
17660
30
ALA
H
5.571
1
16476
26
ALA
H
5.579
1
7265
18
ALA
H
5.609
1
5596
44
ALA
H
5.617
1
16107
138
ALA
H
5.628
1
18204
73
ALA
H
5.629
1
16675
44
ALA
H
5.633
1
17918
69
ALA
H
5.645
1
16133
121
ALA
H
5.668
1
16992
88
ALA
H
5.676
1
17382
73
ALA
H
5.682
1
6249
133
ALA
H
5.72
1
6783
80
ALA
H
5.72
1
16059
112
ALA
H
5.753
1
15816
51
ALA
H
5.77
1
7264
18
ALA
H
5.772
1
4836
186
ALA
H
5.79
1
4313
60
ALA
H
5.79
1
3322
5
ALA
H
5.8
1
7285
5
ALA
H
5.8
1
7286
65
ALA
H
5.83
1
15997
1
ALA
H
5.841
1
6628
247
ALA
H
5.857
1
18303
79
ALA
H
5.872
1
7264
92
ALA
H
5.874
1
11442
80
ALA
H
5.888
1
5298
80
ALA
H
5.89
1
7265
92
ALA
H
5.915
1
17829
149
ALA
H
5.928
1
6249
205
ALA
H
5.93
1
6640
22
ALA
H
5.93
1
5000
92
ALA
H
5.97
1
5552
96
ALA
H
5.97
1
16018
46
ALA
H
5.979
1
11467
75
ALA
H
5.99
1
6496
59
ALA
H
6
1
6495
59
ALA
H
6
1
6494
59
ALA
H
6.01
1
4991
67
ALA
H
6.01
1
16395
260
ALA
H
6.026
1
15280
33
ALA
H
6.047
1
1673
88
ALA
H
6.05
1
6308
30
ALA
H
6.052
.
11427
75
ALA
H
6.062
1
16748
93
ALA
H
6.065
1
16379
19
ALA
H
6.067
1
19239
163
ALA
H
6.068
1
6606
80
ALA
H
6.102
1
7308
118
ALA
H
6.11
1
6249
73
ALA
H
6.12
1
4987
112
ALA
H
6.12
1
4987
63
ALA
H
6.12
1
15835
49
ALA
H
6.131
1
15741
204
ALA
H
6.131
1
11522
166
ALA
H
6.166
1
16024
79
ALA
H
6.169
1
6249
284
ALA
H
6.17
1
17200
27
ALA
H
6.18
1