ALA H Chemical Shift Outliers

___________________________________________________
ALA H Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
79898
8.192
-.914
69.229
0.644


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
18060
4
ALA
H
10.128
1
18056
4
ALA
H
10.128
1
18054
4
ALA
H
10.129
1
4087
21
ALA
H
10.13
1
16673
159
ALA
H
10.13
1
17432
137
ALA
H
10.13
1
5517
82
ALA
H
10.13
1
4301
110
ALA
H
10.13
1
18065
4
ALA
H
10.13
1
18068
4
ALA
H
10.131
1
18078
4
ALA
H
10.131
1
18071
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
25477
8
ALA
H
10.136
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
5081
68
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
.
10132
26
ALA
H
10.154
1
18074
4
ALA
H
10.155
1
17611
10
ALA
H
10.16
1
26694
7
ALA
H
10.16
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
19143
193
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
17808
1
ALA
H
10.189
.
19301
28
ALA
H
10.19
.
18815
158
ALA
H
10.2
1
17208
144
ALA
H
10.201
1
25355
161
ALA
H
10.205
1
25237
168
ALA
H
10.208
1
26885
74
ALA
H
10.21
.
4027
7
ALA
H
10.21
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
26585
7
ALA
H
10.234
1
26923
99
ALA
H
10.234
.
25513
119
ALA
H
10.237
1
18517
177
ALA
H
10.24
1
5031
6
ALA
H
10.24
1
15071
80
ALA
H
10.24
1
15070
80
ALA
H
10.24
1
5898
142
ALA
H
10.24
1
11307
24
ALA
H
10.245
1
6090
137
ALA
H
10.249
1
19608
119
ALA
H
10.262
1
6692
66
ALA
H
10.275
1
6625
54
ALA
H
10.275
1
17384
142
ALA
H
10.2763
1
18421
104
ALA
H
10.28
1
27546
8
ALA
H
10.2864
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
30064
42
ALA
H
10.303
1
15488
143
ALA
H
10.31
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
17109
139
ALA
H
10.313
1
6984
92
ALA
H
10.32
1
18421
150
ALA
H
10.32
1
27545
8
ALA
H
10.3332
1
4731
14
ALA
H
10.34
1
6283
63
ALA
H
10.34
1
15174
28
ALA
H
10.34
1
15175
28
ALA
H
10.34
1
16668
15
ALA
H
10.34
1
5220
14
ALA
H
10.342
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
18387
39
ALA
H
10.355
1
25756
142
ALA
H
10.36
1
27544
8
ALA
H
10.3619
1
17270
79
ALA
H
10.371
1
27833
100
ALA
H
10.372
1
5244
13
ALA
H
10.375
1
18791
227
ALA
H
10.376
1
6967
36
ALA
H
10.38
1
7180
94
ALA
H
10.38
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
.
4554
7
ALA
H
10.408
1
27520
75
ALA
H
10.412
1
15963
69
ALA
H
10.43
1
15962
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
15247
133
ALA
H
10.44
1
16600
169
ALA
H
10.44
1
6832
215
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
27083
166
ALA
H
10.471
.
4770
16
ALA
H
10.48
1
4354
168
ALA
H
10.481
1
27541
47
ALA
H
10.481
1
6965
55
ALA
H
10.49
1
15671
1
ALA
H
10.497
1
27160
158
ALA
H
10.499
1
27573
84
ALA
H
10.5008
1
10132
17
ALA
H
10.504
1
26535
33
ALA
H
10.506
1
26532
33
ALA
H
10.506
1
5819
55
ALA
H
10.52
1
4106
100
ALA
H
10.5211
.
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
.
6935
215
ALA
H
10.54
1
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
17311
6
ALA
H
10.551
1
18922
33
ALA
H
10.553
.
27632
246
ALA
H
10.567
.
5706
127
ALA
H
10.57
1
6966
36
ALA
H
10.57
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
18800
110
ALA
H
10.589
1
25224
207
ALA
H
10.589
1
17388
58
ALA
H
10.592
.
27577
21
ALA
H
10.609
1
4744
21
ALA
H
10.619
.
4955
12
ALA
H
10.62
1
30326
100
ALA
H
10.627
1
11436
171
ALA
H
10.627
1
17890
130
ALA
H
10.629
1
18887
12
ALA
H
10.63
.
19854
151
ALA
H
10.64
1
19852
151
ALA
H
10.64
1
25554
151
ALA
H
10.64
1
19852
2
ALA
H
10.644
1
25554
2
ALA
H
10.644
1
19854
2
ALA
H
10.644
1
16376
49
ALA
H
10.647
1
7114
168
ALA
H
10.65
1
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
4438
9
ALA
H
10.7
1
19069
40
ALA
H
10.7
1
16780
85
ALA
H
10.7073
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
16475
165
ALA
H
10.74
1
18588
226
ALA
H
10.74
1
7300
2
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
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
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
19422
128
ALA
H
10.901
1
7130
95
ALA
H
10.91
1
36000
86
ALA
H
10.91
1
25576
86
ALA
H
10.91
1
36008
86
ALA
H
10.916
1
6304
75
ALA
H
10.936
1
6514
144
ALA
H
10.94
1
15327
76
ALA
H
10.95
1
4329
156
ALA
H
10.96
1
5809
88
ALA
H
10.96
1
19421
128
ALA
H
10.961
1
4236
172
ALA
H
10.97
1
5279
19
ALA
H
10.972
.
27174
115
ALA
H
10.973
1
7286
144
ALA
H
10.976
1
25477
19
ALA
H
10.987
1
5809
88
ALA
H
11.02
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
25553
72
ALA
H
11.082
1
16969
27
ALA
H
11.106
1
4384
114
ALA
H
11.136
1
26815
148
ALA
H
11.139
1
18939
20
ALA
H
11.163
1
26757
19
ALA
H
11.178
.
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
18800
165
ALA
H
11.367
1
19450
32
ALA
H
11.37
1
25766
111
ALA
H
11.404
1
19182
77
ALA
H
11.405
1
18235
17
ALA
H
11.43
1
4744
35
ALA
H
11.433
.
19213
127
ALA
H
11.446
1
27287
67
ALA
H
11.4644
1
7277
67
ALA
H
11.479
1
26026
40
ALA
H
11.522
.
4341
141
ALA
H
11.542
1
19214
127
ALA
H
11.55
1
5843
85
ALA
H
11.58
1
4265
23
ALA
H
11.58
1
5279
35
ALA
H
11.585
.
18798
165
ALA
H
11.585
1
4985
23
ALA
H
11.59
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
27183
221
ALA
H
11.698
.
25833
3
ALA
H
11.72
1
34294
21
ALA
H
11.825
.
6685
213
ALA
H
11.857
1
19213
57
ALA
H
11.964
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
26943
46
ALA
H
24.89
.
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
18667
199
ALA
H
-.914
1
18132
72
ALA
H
.004
1
7016
28
ALA
H
.02
.
7016
53
ALA
H
.02
.
7016
13
ALA
H
.02
.
7016
27
ALA
H
.02
.
7016
72
ALA
H
.02
.
4291
13
ALA
H
.945
1
27202
127
ALA
H
2.409
.
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
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
27014
54
ALA
H
5.147
1
25153
143
ALA
H
5.186
.
5011
142
ALA
H
5.2
1
19855
6
ALA
H
5.223
1
1673
142
ALA
H
5.24
1
4886
150
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
27589
223
ALA
H
5.302
1
26835
183
ALA
H
5.328
1
6249
119
ALA
H
5.37
1
19945
143
ALA
H
5.414
.
27121
193
ALA
H
5.422
.
27590
223
ALA
H
5.426
1
27122
193
ALA
H
5.444
.
15680
192
ALA
H
5.452
1
5483
74
ALA
H
5.464
1
27242
223
ALA
H
5.49
1
30456
234
ALA
H
5.526
1
6249
257
ALA
H
5.53
1
15491
61
ALA
H
5.533
1
19837
234
ALA
H
5.566
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
19835
234
ALA
H
5.655
1
19836
234
ALA
H
5.663
1
26851
51
ALA
H
5.665
1
16133
121
ALA
H
5.668
1
19855
28
ALA
H
5.673
1
16992
88
ALA
H
5.676
1
17382
73
ALA
H
5.682
1
26848
51
ALA
H
5.695
1
27612
23
ALA
H
5.714
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
4313
60
ALA
H
5.79
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
27224
58
ALA
H
5.85
1
6628
247
ALA
H
5.857
1
15337
8
ALA
H
5.87
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
27191
105
ALA
H
5.9259
1
17829
149
ALA
H
5.928
1
6640
22
ALA
H
5.93
1
6249
205
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
26753
22
ALA
H
5.97
1
19088
121
ALA
H
5.973
1
27417
52
ALA
H
5.976
1
18236
27
ALA
H
5.979
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
4991
67
ALA
H
6.01
1
6494
59
ALA
H
6.01
1
30133
127
ALA
H
6.01
9
27469
58
ALA
H
6.02
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
25001
81
ALA
H
6.065
.
16748
93
ALA
H
6.065
1
16379
19
ALA
H
6.067
1
19239
163
ALA
H
6.068
1
27470
58
ALA
H
6.09
1
27381
30
ALA
H
6.094
1
6606
80
ALA
H
6.102
1
25489
160
ALA
H
6.105
1
7308
118
ALA
H
6.11
1
25485
159
ALA
H
6.11
1
25488
160
ALA
H
6.114
1
4987
112
ALA
H
6.12
1
4987
63
ALA
H
6.12
1
6249
73
ALA
H
6.12
1
15741
204
ALA
H
6.131
1
15835
49
ALA
H
6.131
1
27470
328
ALA
H
6.15
1
11522
166
ALA
H
6.166
1
16024
79
ALA
H
6.169
1
6249
284
ALA
H
6.17
1
19245
167
ALA
H
6.174
1
27469
328
ALA
H
6.18
1
25267
35
ALA
H
6.18
1
17200
27
ALA
H
6.18
1
16379
118
ALA
H
6.187
1
5352
109
ALA
H
6.19
.
16258
126
ALA
H
6.19
1
11390
33
ALA
H
6.197
1
30154
71
ALA
H
6.2
1
25530
71
ALA
H
6.2
1
6249
183
ALA
H
6.2
1
27373
64
ALA
H
6.2
1
27224
328
ALA
H
6.2
1
15599
50
ALA
H
6.202
1
27170
56
ALA
H
6.209
1
6249
134
ALA
H
6.21
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
6625
50
ALA
H
6.222
1
25038
62
ALA
H
6.226
.
25041
62
ALA
H
6.226
1
27373
186
ALA
H
6.228
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