ALA H Chemical Shift Outliers

___________________________________________________
ALA H Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
61788
8.192
3.53
12.11
0.582


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
19731
95
ALA
H
10.008
1
19721
69
ALA
H
10.01
.
7231
87
ALA
H
10.014
1
27594
14
ALA
H
10.026
1
16347
129
ALA
H
10.03
1
18741
192
ALA
H
10.032
1
19010
166
ALA
H
10.035
1
19235
38
ALA
H
10.037
1
15981
55
ALA
H
10.048
1
26531
8
ALA
H
10.053
1
5513
18
ALA
H
10.054
1
26875
97
ALA
H
10.054
1
19722
69
ALA
H
10.06
.
7009
56
ALA
H
10.061
.
11590
49
ALA
H
10.061
1
17804
193
ALA
H
10.062
1
16175
27
ALA
H
10.063
1
17804
193
ALA
H
10.065
1
4782
32
ALA
H
10.07
1
6986
126
ALA
H
10.07
1
5552
90
ALA
H
10.07
1
5000
86
ALA
H
10.07
1
7130
245
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
27564
165
ALA
H
10.082
1
16843
7
ALA
H
10.086
1
25354
7
ALA
H
10.087
1
6826
29
ALA
H
10.089
1
7130
164
ALA
H
10.09
1
19720
69
ALA
H
10.09
.
19005
180
ALA
H
10.1
1
16600
40
ALA
H
10.1
1
19004
174
ALA
H
10.1
1
26717
170
ALA
H
10.1
1
27166
44
ALA
H
10.101
1
19208
281
ALA
H
10.111
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
18066
4
ALA
H
10.122
1
18059
4
ALA
H
10.122
1
18067
4
ALA
H
10.124
1
18073
4
ALA
H
10.125
1
18060
4
ALA
H
10.128
1
18056
4
ALA
H
10.128
1
18054
4
ALA
H
10.129
1
5517
82
ALA
H
10.13
1
17432
137
ALA
H
10.13
1
16673
159
ALA
H
10.13
1
18065
4
ALA
H
10.13
1
18071
4
ALA
H
10.131
1
18078
4
ALA
H
10.131
1
18068
4
ALA
H
10.131
1
18057
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
17209
144
ALA
H
10.146
1
10070
63
ALA
H
10.146
1
18076
4
ALA
H
10.15
1
4918
76
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
25573
83
ALA
H
10.1653
1
17866
67
ALA
H
10.17
1
18596
8
ALA
H
10.17
1
27659
8
ALA
H
10.1712
6
18081
45
ALA
H
10.173
1
27879
236
ALA
H
10.175
1
6838
225
ALA
H
10.176
1
27542
8
ALA
H
10.1794
1
17021
64
ALA
H
10.188
1
18815
158
ALA
H
10.2
1
17208
144
ALA
H
10.201
1
25355
161
ALA
H
10.205
1
26804
136
ALA
H
10.216
.
27067
80
ALA
H
10.218
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
26923
99
ALA
H
10.234
.
18517
177
ALA
H
10.24
1
15070
80
ALA
H
10.24
1
5898
142
ALA
H
10.24
1
15071
80
ALA
H
10.24
1
5031
6
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
27546
8
ALA
H
10.2864
1
15199
192
ALA
H
10.289
1
15757
9
ALA
H
10.29
1
16879
59
ALA
H
10.3
1
30064
42
ALA
H
10.303
1
6517
36
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
18421
150
ALA
H
10.32
1
27545
8
ALA
H
10.3332
1
16668
15
ALA
H
10.34
1
6283
63
ALA
H
10.34
1
4731
14
ALA
H
10.34
1
17902
130
ALA
H
10.346
1
4589
54
ALA
H
10.35
.
18989
14
ALA
H
10.35
1
16673
47
ALA
H
10.354
1
25756
142
ALA
H
10.36
1
27544
8
ALA
H
10.3619
1
27833
100
ALA
H
10.372
1
5244
13
ALA
H
10.375
1
18791
227
ALA
H
10.376
1
27762
100
ALA
H
10.385
1
17232
37
ALA
H
10.386
1
26804
170
ALA
H
10.39
.
15204
91
ALA
H
10.399
1
18760
154
ALA
H
10.402
.
27520
75
ALA
H
10.412
1
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
27539
47
ALA
H
10.457
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
27541
47
ALA
H
10.481
1
27160
158
ALA
H
10.499
1
27573
84
ALA
H
10.5008
1
26535
33
ALA
H
10.506
1
26532
33
ALA
H
10.506
1
5819
55
ALA
H
10.52
1
27403
158
ALA
H
10.522
1
27082
166
ALA
H
10.532
.
25230
48
ALA
H
10.533
1
27631
246
ALA
H
10.539
.
25731
100
ALA
H
10.542
.
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
25224
207
ALA
H
10.589
1
17388
58
ALA
H
10.592
.
11436
171
ALA
H
10.627
1
30326
100
ALA
H
10.627
1
17890
130
ALA
H
10.629
1
18887
12
ALA
H
10.63
.
15424
13
ALA
H
10.666
1
18798
110
ALA
H
10.667
1
17399
47
ALA
H
10.67
1
15440
85
ALA
H
10.679
1
17039
89
ALA
H
10.68
1
18799
110
ALA
H
10.686
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
27445
199
ALA
H
10.719
1
7300
3
ALA
H
10.73
1
7300
2
ALA
H
10.74
1
18588
226
ALA
H
10.74
1
16475
165
ALA
H
10.74
1
4986
168
ALA
H
10.75
1
25713
261
ALA
H
10.769
1
25715
261
ALA
H
10.77
1
25714
261
ALA
H
10.777
1
5368
26
ALA
H
10.78
1
25711
261
ALA
H
10.783
1
5514
37
ALA
H
10.79
1
5499
42
ALA
H
10.81
.
6047
166
ALA
H
10.84
1
349
66
ALA
H
10.86
1
6055
166
ALA
H
10.86
1
6429
105
ALA
H
10.88
1
17536
72
ALA
H
10.898
1
25576
86
ALA
H
10.91
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
27174
115
ALA
H
10.973
1
7286
144
ALA
H
10.976
1
26700
27
ALA
H
11.049
1
4331
45
ALA
H
11.05
1
25705
90
ALA
H
11.07
1
27175
115
ALA
H
11.081
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
26756
19
ALA
H
11.309
.
19051
264
ALA
H
11.312
1
2224
67
ALA
H
11.35
1
19182
77
ALA
H
11.405
1
27287
67
ALA
H
11.4644
1
7277
67
ALA
H
11.479
1
26026
40
ALA
H
11.522
.
4265
23
ALA
H
11.58
1
18798
165
ALA
H
11.585
1
25828
3
ALA
H
11.63
1
19971
79
ALA
H
11.654
1
18799
165
ALA
H
11.672
1
27762
480
ALA
H
11.695
1
25833
3
ALA
H
11.72
1
34294
21
ALA
H
11.825
.
18517
176
ALA
H
12.11
1
26564
50
ALA
H
9.945
1
25312
29
ALA
H
9.947
1
16925
72
ALA
H
9.9492
1
6542
281
ALA
H
9.95
1
26717
97
ALA
H
9.95
1
5622
60
ALA
H
9.95
1
30159
100
ALA
H
9.952
1
26061
38
ALA
H
9.955
.
16957
96
ALA
H
9.957
1
5073
52
ALA
H
9.957
.
5455
109
ALA
H
9.96
1
11471
72
ALA
H
9.962
.
11298
44
ALA
H
9.963
1
16933
72
ALA
H
9.9632
1
19088
31
ALA
H
9.965
1
6799
68
ALA
H
9.97
1
17922
195
ALA
H
9.97
1
6902
80
ALA
H
9.97
1
6923
112
ALA
H
9.971
1
15315
82
ALA
H
9.972
1
11516
89
ALA
H
9.978
1
4077
72
ALA
H
9.98
1
26877
97
ALA
H
9.984
1
26878
97
ALA
H
9.988
1
17745
35
ALA
H
9.99
1
27393
64
ALA
H
9.992
1
17510
11
ALA
H
9.993
1
19011
75
ALA
H
9.994
1
17364
131
ALA
H
9.997
1
6620
90
ALA
H
9.997
1
18613
164
ALA
H
9.998
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
27090
165
ALA
H
3.972
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
27014
54
ALA
H
5.147
1
4886
150
ALA
H
5.24
1
16578
82
ALA
H
5.295
1
27589
223
ALA
H
5.302
1
26835
183
ALA
H
5.328
1
27122
193
ALA
H
5.444
.
15680
192
ALA
H
5.452
1
27242
223
ALA
H
5.49
1
30456
234
ALA
H
5.526
1
15491
61
ALA
H
5.533
1
19837
234
ALA
H
5.566
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
19835
234
ALA
H
5.655
1
26851
51
ALA
H
5.665
1
16133
121
ALA
H
5.668
1
26848
51
ALA
H
5.695
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
15337
8
ALA
H
5.87
1
18303
79
ALA
H
5.872
1
11442
80
ALA
H
5.888
1
5298
80
ALA
H
5.89
1
27191
105
ALA
H
5.9259
1
17829
149
ALA
H
5.928
1
6640
22
ALA
H
5.93
1
27185
105
ALA
H
5.9404
1
5552
96
ALA
H
5.97
1
5000
92
ALA
H
5.97
1
19088
121
ALA
H
5.973
1
16018
46
ALA
H
5.979
1
27022
241
ALA
H
5.985
1
27015
54
ALA
H
5.989
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
25001
81
ALA
H
6.065
.
16748
93
ALA
H
6.065
1
16379
19
ALA
H
6.067
1
27381
30
ALA
H
6.094
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
19245
167
ALA
H
6.174
1
25267
35
ALA
H
6.18
1
16379
118
ALA
H
6.187
1
30154
71
ALA
H
6.2
1
25530
71
ALA
H
6.2
1
27170
56
ALA
H
6.209
1
7307
118
ALA
H
6.21
1
19429
12
ALA
H
6.211
.
19088
71
ALA
H
6.212
1
27741
77
ALA
H
6.217
.
1663
69
ALA
H
6.22
1
25038
62
ALA
H
6.226
.
25041
62
ALA
H
6.226
1
16147
38
ALA
H
6.23
1
25703
27
ALA
H
6.235
1
4986
63
ALA
H
6.24
1
19753
129
ALA
H
6.25
1
27879
459
ALA
H
6.254
1
30019
17
ALA
H
6.255
1
15128
119
ALA
H
6.259
1
16464
222
ALA
H
6.26
1
11523
67
ALA
H
6.267
1
17525
87
ALA
H
6.272
1
19788
76
ALA
H
6.28
1
7070
57
ALA
H
6.283
1
16204
164
ALA
H
6.285
1
5334
52
ALA
H
6.285
1
19787
77
ALA
H
6.286
1
26951
289
ALA
H
6.29
1
27082
165
ALA
H
6.297
.
19272
249
ALA
H
6.297
1
7063
48
ALA
H
6.317
1
25292
130
ALA
H
6.318
1
6956
94
ALA
H
6.318
1
6922
61
ALA
H
6.321
1
26766
288
ALA
H
6.321
1
17647
81
ALA
H
6.322
1
26969
21
ALA
H
6.328
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
26986
27
ALA
H
6.346
1
18575
81
ALA
H
6.347
1
19459
17
ALA
H
6.3486
.
11405
80
ALA
H
6.349
1
18588
113
ALA
H
6.35
1
16236
95
ALA
H
6.35
1
27493
77
ALA
H
6.353
.
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
19453
54
ALA
H
6.365
.
34057
83
ALA
H
6.366
.
18708
140
ALA
H
6.368
1
18509
140
ALA
H
6.368
1
1657
37
ALA
H
6.37
1
7278
37
ALA
H
6.37
1
19685
66
ALA
H
6.37
1
26657
40
ALA
H
6.375
1
4354
112
ALA
H
6.379
1
4671
26
ALA
H
6.38
1
5490
26
ALA
H
6.38
1
25072
29
ALA
H
6.386
1
4354
63
ALA
H
6.387
1
6125
109
ALA
H
6.39
1
4045
74
ALA
H
6.39
1
16884
66
ALA
H
6.39
1
5698
37
ALA
H
6.39
1
5652
12
ALA
H
6.394
1
19807
54
ALA
H
6.396
1
11133
90
ALA
H
6.398
1
6807
63
ALA
H
6.405
1
27631
49
ALA
H
6.407
.
10108
23
ALA
H
6.408
1
27687
26
ALA
H
6.409
1
5202
38
ALA
H
6.41
1
5409
196
ALA
H
6.41
1
11466
151
ALA
H
6.41
1
17299
33
ALA
H
6.411
1
11441
151
ALA
H
6.415
1
18276
36
ALA
H
6.42
.
27314
223
ALA
H
6.423
1
26912
147
ALA
H
6.427
1
4722
82
ALA
H
6.43
1
16715
300
ALA
H
6.434
1
16738
300
ALA
H
6.434
1
17209
54
ALA
H
6.437
1
11011
89
ALA
H
6.44
1
25800
62
ALA
H
6.44
1
17713
75
ALA
H
6.44
1
7059
20
ALA
H
6.442
1
19272
124
ALA
H
6.443
1
7278
52
ALA
H
6.443
1
18053
117
ALA
H
6.444
1