ALA H Chemical Shift Outliers

___________________________________________________
ALA H Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
39532
8.190
3.53
12.11
0.595


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
6367
19
ALA
H
10
1
15716
100
ALA
H
10
1
10270
93
ALA
H
10.001
1
16988
65
ALA
H
10.002
1
7231
87
ALA
H
10.014
1
18389
153
ALA
H
10.019
1
16347
129
ALA
H
10.03
1
18741
192
ALA
H
10.032
1
15981
55
ALA
H
10.048
1
5513
18
ALA
H
10.054
1
7009
56
ALA
H
10.061
.
17804
193
ALA
H
10.062
1
16175
27
ALA
H
10.063
1
17804
193
ALA
H
10.065
1
6986
126
ALA
H
10.07
1
5552
90
ALA
H
10.07
1
4782
32
ALA
H
10.07
1
7130
245
ALA
H
10.07
1
5000
86
ALA
H
10.07
1
10318
138
ALA
H
10.076
1
5595
114
ALA
H
10.08
1
15634
19
ALA
H
10.082
1
16843
7
ALA
H
10.086
1
6826
29
ALA
H
10.089
1
7130
164
ALA
H
10.09
1
19005
180
ALA
H
10.1
1
16600
40
ALA
H
10.1
1
19004
174
ALA
H
10.1
1
18058
4
ALA
H
10.112
1
15661
69
ALA
H
10.112
1
18063
4
ALA
H
10.116
1
18061
4
ALA
H
10.117
1
18373
153
ALA
H
10.118
1
18064
4
ALA
H
10.12
1
18059
4
ALA
H
10.122
1
18066
4
ALA
H
10.122
1
18067
4
ALA
H
10.124
1
18073
4
ALA
H
10.125
1
18056
4
ALA
H
10.128
1
18060
4
ALA
H
10.128
1
18054
4
ALA
H
10.129
1
16673
159
ALA
H
10.13
1
17432
137
ALA
H
10.13
1
18065
4
ALA
H
10.13
1
5517
82
ALA
H
10.13
1
18068
4
ALA
H
10.131
1
18071
4
ALA
H
10.131
1
18057
4
ALA
H
10.131
1
18078
4
ALA
H
10.131
1
17352
48
ALA
H
10.132
.
18062
4
ALA
H
10.135
1
18077
4
ALA
H
10.136
1
18070
4
ALA
H
10.137
1
18069
4
ALA
H
10.139
1
18072
4
ALA
H
10.141
1
4844
139
ALA
H
10.144
1
18055
4
ALA
H
10.145
1
10070
63
ALA
H
10.146
1
17209
144
ALA
H
10.146
1
4918
76
ALA
H
10.15
1
18076
4
ALA
H
10.15
1
18021
84
ALA
H
10.153
.
18074
4
ALA
H
10.155
1
18815
112
ALA
H
10.16
1
18075
4
ALA
H
10.162
1
18596
8
ALA
H
10.17
1
17866
67
ALA
H
10.17
1
18081
45
ALA
H
10.173
1
6838
225
ALA
H
10.176
1
17021
64
ALA
H
10.188
1
18815
158
ALA
H
10.2
1
17208
144
ALA
H
10.201
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
15071
80
ALA
H
10.24
1
5031
6
ALA
H
10.24
1
5898
142
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
18421
104
ALA
H
10.28
1
15199
192
ALA
H
10.289
1
15757
9
ALA
H
10.29
1
16879
59
ALA
H
10.3
1
6517
36
ALA
H
10.31
1
18741
195
ALA
H
10.312
1
11348
85
ALA
H
10.312
1
18152
139
ALA
H
10.313
1
18421
150
ALA
H
10.32
1
4731
14
ALA
H
10.34
1
16668
15
ALA
H
10.34
1
6283
63
ALA
H
10.34
1
4589
54
ALA
H
10.35
.
16673
47
ALA
H
10.354
1
5244
13
ALA
H
10.375
1
18791
227
ALA
H
10.376
1
15204
91
ALA
H
10.399
1
18760
154
ALA
H
10.402
.
6184
164
ALA
H
10.433
1
18775
139
ALA
H
10.435
1
16160
78
ALA
H
10.435
1
15247
133
ALA
H
10.44
1
16600
169
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
4354
168
ALA
H
10.481
1
5819
55
ALA
H
10.52
1
11522
174
ALA
H
10.545
1
6051
97
ALA
H
10.547
1
7004
64
ALA
H
10.55
1
5511
13
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
.
11436
171
ALA
H
10.627
1
18887
12
ALA
H
10.63
.
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
16881
12
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
18588
226
ALA
H
10.74
1
16475
165
ALA
H
10.74
1
7300
2
ALA
H
10.74
1
4986
168
ALA
H
10.75
1
5514
37
ALA
H
10.79
1
5499
42
ALA
H
10.81
.
6047
166
ALA
H
10.84
1
6055
166
ALA
H
10.86
1
349
66
ALA
H
10.86
1
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
7286
144
ALA
H
10.976
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
7277
67
ALA
H
11.479
1
18517
176
ALA
H
12.11
1
4077
72
ALA
H
9.98
1
17745
35
ALA
H
9.99
1
10272
55
ALA
H
9.993
1
17510
11
ALA
H
9.993
1
6620
85
ALA
H
9.997
1
17364
131
ALA
H
9.997
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
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
5171
37
ALA
H
4.36
.
5497
59
ALA
H
4.884
1
11285
45
ALA
H
5.143
1
4886
150
ALA
H
5.24
1
16578
82
ALA
H
5.295
1
15680
192
ALA
H
5.452
1
15491
61
ALA
H
5.533
1
16476
26
ALA
H
5.579
1
5596
44
ALA
H
5.617
1
18204
73
ALA
H
5.629
1
16675
44
ALA
H
5.633
1
16133
121
ALA
H
5.668
1
16992
88
ALA
H
5.676
1
6783
80
ALA
H
5.72
1
15816
51
ALA
H
5.77
1
4836
186
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
11442
80
ALA
H
5.888
1
5298
80
ALA
H
5.89
1
17829
149
ALA
H
5.928
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
16395
260
ALA
H
6.026
1
15280
33
ALA
H
6.047
1
11427
75
ALA
H
6.062
1
16379
19
ALA
H
6.067
1
7308
118
ALA
H
6.11
1
4987
112
ALA
H
6.12
1
4987
63
ALA
H
6.12
1
15741
204
ALA
H
6.131
1
11522
166
ALA
H
6.166
1
16379
118
ALA
H
6.187
1
7307
118
ALA
H
6.21
1
1663
69
ALA
H
6.22
1
16147
38
ALA
H
6.23
1
4986
63
ALA
H
6.24
1
15128
119
ALA
H
6.259
1
16464
222
ALA
H
6.26
1
17525
87
ALA
H
6.272
1
7070
57
ALA
H
6.283
1
5334
52
ALA
H
6.285
1
16204
164
ALA
H
6.285
1
19272
249
ALA
H
6.297
1
7063
48
ALA
H
6.317
1
6956
94
ALA
H
6.318
1
6922
61
ALA
H
6.321
1
17647
81
ALA
H
6.322
1
6913
28
ALA
H
6.332
1
18574
81
ALA
H
6.335
1
17582
56
ALA
H
6.339
1
17031
122
ALA
H
6.34
1
11407
80
ALA
H
6.342
1
18575
81
ALA
H
6.347
1
11405
80
ALA
H
6.349
1
18588
113
ALA
H
6.35
1
16236
95
ALA
H
6.35
1
17576
56
ALA
H
6.355
1
11406
80
ALA
H
6.357
1
5936
29
ALA
H
6.36
1
18281
27
ALA
H
6.36
1
6183
209
ALA
H
6.361
1
18708
140
ALA
H
6.368
1
18509
140
ALA
H
6.368
1
7278
37
ALA
H
6.37
1
1657
37
ALA
H
6.37
1
4354
112
ALA
H
6.379
1
5490
26
ALA
H
6.38
1
4671
26
ALA
H
6.38
1
4354
63
ALA
H
6.387
1
16884
66
ALA
H
6.39
1
5698
37
ALA
H
6.39
1
6125
109
ALA
H
6.39
1
4045
74
ALA
H
6.39
1
5652
12
ALA
H
6.394
1
11133
90
ALA
H
6.398
1