THR H Chemical Shift Outliers

___________________________________________________
THR H Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
59564
8.234
.02
21.7
0.643


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
19826
98
THR
H
10.168
1
34010
69
THR
H
10.17
.
19323
14
THR
H
10.173
.
19324
14
THR
H
10.173
.
25339
44
THR
H
10.174
1
11285
65
THR
H
10.176
1
17963
58
THR
H
10.18
1
7399
58
THR
H
10.18
1
18045
137
THR
H
10.18
1
7400
58
THR
H
10.18
1
5117
66
THR
H
10.18
1
19210
66
THR
H
10.18
1
5948
58
THR
H
10.18
1
26768
90
THR
H
10.18
1
25340
108
THR
H
10.18
1
19638
24
THR
H
10.18
.
5949
58
THR
H
10.18
1
26590
44
THR
H
10.1814
1
25766
186
THR
H
10.185
1
11160
27
THR
H
10.188
1
25030
107
THR
H
10.189
.
26586
44
THR
H
10.1893
1
6748
15
THR
H
10.19
.
6912
28
THR
H
10.19
1
27739
14
THR
H
10.19
1
7121
95
THR
H
10.19
1
25104
107
THR
H
10.191
.
25832
125
THR
H
10.194
1
27217
32
THR
H
10.197
1
26047
18
THR
H
10.197
1
19432
119
THR
H
10.1979
1
18312
110
THR
H
10.2
1
6132
151
THR
H
10.2
1
27462
160
THR
H
10.21
.
16216
66
THR
H
10.21
1
16925
14
THR
H
10.2104
1
27048
170
THR
H
10.212
1
27218
32
THR
H
10.212
1
25338
139
THR
H
10.214
1
10105
28
THR
H
10.215
1
27265
107
THR
H
10.218
1
1719
24
THR
H
10.22
1
5372
49
THR
H
10.22
1
5829
49
THR
H
10.22
1
4705
43
THR
H
10.223
1
16740
94
THR
H
10.23
.
19946
69
THR
H
10.233
.
27022
394
THR
H
10.233
1
6939
129
THR
H
10.233
.
26871
139
THR
H
10.2348
1
27218
32
THR
H
10.235
1
25851
53
THR
H
10.237
1
4704
43
THR
H
10.24
1
25197
230
THR
H
10.241
1
25339
119
THR
H
10.241
1
19424
121
THR
H
10.242
1
5769
16
THR
H
10.242
.
16931
14
THR
H
10.2431
1
11471
14
THR
H
10.245
.
27217
32
THR
H
10.246
1
18760
119
THR
H
10.247
.
16933
14
THR
H
10.2492
1
63
18
THR
H
10.25
1
16811
109
THR
H
10.25
1
27620
109
THR
H
10.25
1
18489
72
THR
H
10.252
1
11570
109
THR
H
10.254
1
19541
79
THR
H
10.256
1
6876
7
THR
H
10.257
1
25197
30
THR
H
10.259
1
5827
49
THR
H
10.26
1
27747
143
THR
H
10.263
1
27033
45
THR
H
10.263
1
15301
24
THR
H
10.266
1
17226
87
THR
H
10.266
1
5813
16
THR
H
10.267
1
16840
35
THR
H
10.269
1
17848
49
THR
H
10.27
1
7121
107
THR
H
10.27
1
4077
14
THR
H
10.27
1
17848
49
THR
H
10.27
1
11037
10
THR
H
10.27
1
1170
49
THR
H
10.27
1
16464
371
THR
H
10.27
1
17903
24
THR
H
10.271
.
15881
6
THR
H
10.276
1
2208
32
THR
H
10.28
1
25904
170
THR
H
10.282
1
25502
32
THR
H
10.283
.
19541
79
THR
H
10.284
1
15881
89
THR
H
10.288
1
5222
124
THR
H
10.29
1
17846
54
THR
H
10.29
1
19743
221
THR
H
10.291
1
19541
79
THR
H
10.292
1
16997
100
THR
H
10.295
1
5003
58
THR
H
10.3
1
4189
49
THR
H
10.3
1
26742
94
THR
H
10.3
.
345
54
THR
H
10.3
1
922
54
THR
H
10.3
1
17846
54
THR
H
10.3
1
17137
70
THR
H
10.302
1
6460
104
THR
H
10.303
1
6074
228
THR
H
10.304
1
18437
28
THR
H
10.304
1
25337
32
THR
H
10.307
1
17293
138
THR
H
10.309
1
27265
32
THR
H
10.309
1
27620
34
THR
H
10.31
1
2208
107
THR
H
10.31
1
19744
221
THR
H
10.312
1
19742
221
THR
H
10.312
1
12014
35
THR
H
10.3131
1
7310
32
THR
H
10.317
1
15361
76
THR
H
10.319
1
15706
220
THR
H
10.319
1
15357
133
THR
H
10.32
1
1720
54
THR
H
10.32
1
25104
32
THR
H
10.32
.
19615
221
THR
H
10.322
1
10057
25
THR
H
10.322
1
19169
41
THR
H
10.323
1
17127
63
THR
H
10.323
1
6141
32
THR
H
10.325
1
7271
53
THR
H
10.328
1
6141
107
THR
H
10.331
1
7310
107
THR
H
10.332
1
27159
35
THR
H
10.341
1
25341
119
THR
H
10.346
1
27082
92
THR
H
10.349
.
6572
14
THR
H
10.35
1
25907
49
THR
H
10.351
.
25292
132
THR
H
10.352
1
5406
49
THR
H
10.353
1
25341
119
THR
H
10.353
1
6279
44
THR
H
10.358
1
15505
115
THR
H
10.3619
1
19616
221
THR
H
10.362
1
25340
33
THR
H
10.363
1
4744
14
THR
H
10.363
.
10130
52
THR
H
10.371
1
17904
54
THR
H
10.374
.
5393
164
THR
H
10.375
1
4050
5
THR
H
10.38
1
25703
28
THR
H
10.381
1
25085
77
THR
H
10.382
1
16398
8
THR
H
10.385
1
27088
29
THR
H
10.386
1
5996
21
THR
H
10.389
1
16741
94
THR
H
10.39
.
6546
26
THR
H
10.39
1
4340
21
THR
H
10.39
1
16038
69
THR
H
10.398
1
16146
213
THR
H
10.398
1
5879
139
THR
H
10.399
1
16401
102
THR
H
10.404
1
16039
69
THR
H
10.408
1
19626
34
THR
H
10.415
1
18636
41
THR
H
10.418
1
27089
29
THR
H
10.418
1
4182
5
THR
H
10.418
.
5995
21
THR
H
10.418
1
5279
14
THR
H
10.419
.
16782
39
THR
H
10.42
1
16123
114
THR
H
10.42
1
5070
74
THR
H
10.43
1
17447
35
THR
H
10.433
1
27083
92
THR
H
10.438
.
18197
49
THR
H
10.443
1
15901
114
THR
H
10.445
1
26578
19
THR
H
10.45
1
4700
35
THR
H
10.452
1
18760
153
THR
H
10.454
.
6483
14
THR
H
10.457
.
275
18
THR
H
10.47
1
5383
10
THR
H
10.47
.
5813
84
THR
H
10.473
1
18013
120
THR
H
10.486
1
18726
28
THR
H
10.495
1
10078
67
THR
H
10.496
1
18939
9
THR
H
10.497
1
6207
67
THR
H
10.5
1
18741
121
THR
H
10.505
1
26767
73
THR
H
10.50658
.
18155
51
THR
H
10.509
1
18428
187
THR
H
10.511
1
19726
89
THR
H
10.519
1
27043
119
THR
H
10.524
1
27224
26
THR
H
10.53
1
17249
21
THR
H
10.53
1
11011
16
THR
H
10.535
1
1171
19
THR
H
10.54
1
17847
19
THR
H
10.54
1
276
18
THR
H
10.54
1
494
120
THR
H
10.54
1
4053
120
THR
H
10.54
.
25918
6
THR
H
10.5439
1
11035
10
THR
H
10.544
1
25908
19
THR
H
10.547
.
17847
19
THR
H
10.55
1
17416
20
THR
H
10.55
1
5842
29
THR
H
10.55
1
25422
19
THR
H
10.558
1
19971
16
THR
H
10.558
1
25758
30
THR
H
10.56
1
4705
145
THR
H
10.56
1
16385
88
THR
H
10.569
1
6498
23
THR
H
10.57
1
25640
19
THR
H
10.573
1
16072
97
THR
H
10.58
1
5314
85
THR
H
10.58
1
6114
46
THR
H
10.58
1
4704
145
THR
H
10.58
1
26801
82
THR
H
10.58
1
5627
20
THR
H
10.6
1
26052
119
THR
H
10.605
1
11011
84
THR
H
10.609
1
5828
19
THR
H
10.61
1
1583
120
THR
H
10.61
1
30378
32
THR
H
10.619
1
1581
127
THR
H
10.62
1
18045
162
THR
H
10.62
1
6312
17
THR
H
10.623
1
4052
120
THR
H
10.63
.
4360
12
THR
H
10.63
1
1874
120
THR
H
10.63
1
26986
28
THR
H
10.638
1
5857
25
THR
H
10.639
1
5830
19
THR
H
10.64
1
6838
47
THR
H
10.643
1
17818
38
THR
H
10.65
1
1584
120
THR
H
10.66
1
1582
127
THR
H
10.66
1
16917
153
THR
H
10.666
1
16918
153
THR
H
10.666
1
16102
52
THR
H
10.68
1
6748
9
THR
H
10.697
.
26741
94
THR
H
10.71
.
16585
120
THR
H
10.71
1
16009
31
THR
H
10.719
1
27469
26
THR
H
10.72
1
17792
36
THR
H
10.727
1
18788
120
THR
H
10.73
1
4881
14
THR
H
10.73
1
19711
29
THR
H
10.737
1
17371
35
THR
H
10.738
1
18477
163
THR
H
10.748
1
274
19
THR
H
10.75
1
5005
28
THR
H
10.76
1
5898
108
THR
H
10.76
1
17736
54
THR
H
10.76
1
7423
28
THR
H
10.766
1
15798
12
THR
H
10.773
1
27691
295
THR
H
10.775
1
26980
32
THR
H
10.776
1
5898
174
THR
H
10.78
1
15797
12
THR
H
10.787
1
26979
32
THR
H
10.792
1
18373
41
THR
H
10.796
1
26984
32
THR
H
10.797
1
27564
85
THR
H
10.799
1
4291
14
THR
H
10.818
1
16307
79
THR
H
10.82
1
26981
32
THR
H
10.825
1
19990
31
THR
H
10.83
.
18779
15
THR
H
10.835
1
4908
113
THR
H
10.84
1
18411
93
THR
H
10.844
1
27470
26
THR
H
10.85
1
16307
79
THR
H
10.86
1
7130
232
THR
H
10.867
1
19990
31
THR
H
10.87
.
5816
165
THR
H
10.87
1
4341
138
THR
H
10.875
1
15983
32
THR
H
10.89
1
4264
30
THR
H
10.9
1
4264
30
THR
H
10.9
1
16846
93
THR
H
10.904
1
5026
19
THR
H
10.93
.
27550
27
THR
H
10.933
1
16395
244
THR
H
10.939
1
15734
101
THR
H
10.94
1
26722
147
THR
H
10.951
1
25463
120
THR
H
10.955
1
4972
30
THR
H
10.96
1
2371
30
THR
H
10.98
1
29
30
THR
H
10.99
1
16237
93
THR
H
10.99
1
19083
219
THR
H
10.992
.
5333
14
THR
H
11
1
2060
30
THR
H
11.01
1
18379
30
THR
H
11.016
1
17274
30
THR
H
11.016
1
19885
219
THR
H
11.019
.
25462
120
THR
H
11.025
1
18775
135
THR
H
11.035
1
19047
85
THR
H
11.059
1
17890
122
THR
H
11.059
1
4954
3
THR
H
11.06
1
19047
85
THR
H
11.063
1
18246
88
THR
H
11.065
1
7297
92
THR
H
11.068
1
16306
79
THR
H
11.07
1
19048
85
THR
H
11.079
1
19048
85
THR
H
11.087
1
18245
88
THR
H
11.089
1
27445
18
THR
H
11.094
1
1673
14
THR
H
11.1
1
18424
79
THR
H
11.1
1
6602
129
THR
H
11.106
1
16426
48
THR
H
11.122
1
5466
11
THR
H
11.13
.
19013
78
THR
H
11.169
1
4205
45
THR
H
11.18
1
15488
83
THR
H
11.2
1
18423
79
THR
H
11.22
1
6726
37
THR
H
11.224
1
25342
17
THR
H
11.293
1
17902
122
THR
H
11.293
1
1379
13
THR
H
11.3
1
4589
69
THR
H
11.31
.
19945
15
THR
H
11.327
.
17076
48
THR
H
11.34
1
17947
79
THR
H
11.35
1
17947
79
THR
H
11.35
1
18422
79
THR
H
11.38
1
4834
14
THR
H
11.39
1
376
13
THR
H
11.4
1
25153
14
THR
H
11.405
.
10128
74
THR
H
11.447
1
18782
34
THR
H
11.499
1
15063
42
THR
H
11.574
1
17074
48
THR
H
11.618
1
5571
11
THR
H
11.63
1
7423
29
THR
H
11.727
1
19740
349
THR
H
11.774
.
25243
45
THR
H
11.804
.
17415
348
THR
H
11.82
1
5540
11
THR
H
11.9
1
5571
15
THR
H
11.99
1
19306
195
THR
H
12.2
1
19305
195
THR
H
12.2
1
5540
15
THR
H
12.2
1
6686
27
THR
H
21.7
.


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
7016
4
THR
H
.02
.
7016
35
THR
H
.02
.
7016
42
THR
H
.02
.
7016
71
THR
H
.02
.
4667
5
THR
H
.2
1
30133
146
THR
H
2.709
9
25679
29
THR
H
4.065
.
5897
68
THR
H
4.5021
1
6249
222
THR
H
4.79
1
4565
24
THR
H
5.12
1
6249
59
THR
H
5.12
1
16558
9
THR
H
5.169
1
19855
51
THR
H
5.184
1
25485
97
THR
H
5.206
1
16559
9
THR
H
5.219
1
19855
7
THR
H
5.233
1
6249
99
THR
H
5.26
1
5880
56
THR
H
5.32
1
16059
25
THR
H
5.326
1
25950
87
THR
H
5.33271
.
4565
145
THR
H
5.37
1
25951
87
THR
H
5.37357
.
25951
87
THR
H
5.37357
.
5263
2
THR
H
5.426
.
25952
87
THR
H
5.45135
.
15361
18
THR
H
5.492
1
5623
55
THR
H
5.544
1
26585
68
THR
H
5.633
1
15072
96
THR
H
5.7
1
6564
96
THR
H
5.7
1
4436
28
THR
H
5.72
1
27617
210
THR
H
5.73
1
7423
70
THR
H
5.735
1
4554
68
THR
H
5.752
1
5333
24
THR
H
5.76
1
17711
114
THR
H
5.7602
1
4291
24
THR
H
5.763
1
17437
104
THR
H
5.865
1
16107
106
THR
H
5.865
1
26832
183
THR
H
5.879
1
27798
104
THR
H
5.89
1
11146
61
THR
H
5.9
1
18236
111
THR
H
5.904
1
19366
72
THR
H
5.906
1
25400
82
THR
H
5.922
1
4705
91
THR
H
5.931
1
26837
183
THR
H
5.947
1
26844
34
THR
H
5.962
1
27617
228
THR
H
5.97
1
17477
154
THR
H
5.97
1
26814
183
THR
H
5.972
1
15558
154
THR
H
5.973
1
26584
68
THR
H
5.975
1
26836
183
THR
H
5.981
1
6159
18
THR
H
5.997
1
6249
29
THR
H
6.01
1
18813
38
THR
H
6.019
1
5571
59
THR
H
6.02
1
4704
91
THR
H
6.03
1
6249
164
THR
H
6.04
1
27587
108
THR
H
6.05
1
16475
191
THR
H
6.06
1
6944
54
THR
H
6.06
.
6584
119
THR
H
6.061
1
27191
104
THR
H
6.073
1
5976
89
THR
H
6.078
1
5382
32
THR
H
6.08
.
19245
77
THR
H
6.083
1
18155
76
THR
H
6.09
1
27185
104
THR
H
6.0918
1
26761
100
THR
H
6.099
.
4866
98
THR
H
6.1
.
5973
62
THR
H
6.108
.
19005
186
THR
H
6.11
1
25551
180
THR
H
6.11
1
18764
14
THR
H
6.112
1
16673
211
THR
H
6.112
1
25381
26
THR
H
6.124
1
5740
68
THR
H
6.13
1
7226
43
THR
H
6.13
1
6277
98
THR
H
6.135
1
19004
180
THR
H
6.14
1
16999
60
THR
H
6.142
1
16902
160
THR
H
6.146
1
27757
32
THR
H
6.148
1
19213
92
THR
H
6.149
1
26583
68
THR
H
6.157
1
10053
180
THR
H
6.17
1
19850
73
THR
H
6.17
.
6984
72
THR
H
6.17
1
15496
137
THR
H
6.17
1
16204
74
THR
H
6.175
1
7063
47
THR
H
6.177
1
26996
62
THR
H
6.18
.
17405
64
THR
H
6.188
1
30322
39
THR
H
6.191
1
15493
137
THR
H
6.2
1
4827
12
THR
H
6.2
.
11290
22
THR
H
6.202
1
18373
205
THR
H
6.204
1
17045
77
THR
H
6.207
1
17329
126
THR
H
6.208
1
4837
66
THR
H
6.21
1
17725
100
THR
H
6.214
1
18808
4
THR
H
6.215
1
10114
67
THR
H
6.216
1
19811
19
THR
H
6.219
1
17827
43
THR
H
6.22
1
15492
137
THR
H
6.22
1
19985
53
THR
H
6.22
1
16741
33
THR
H
6.22
.
4828
12
THR
H
6.22
.
11466
8
THR
H
6.22
1
18266
115
THR
H
6.224
1
26562
48
THR
H
6.228
1
11441
8
THR
H
6.23
1
15494
137
THR
H
6.23
1
16740
33
THR
H
6.23
.
16518
60
THR
H
6.232
1
6249
146
THR
H
6.24
1
15495
137
THR
H
6.24
1
6249
54
THR
H
6.24
1
6249
149
THR
H
6.24
1
19034
5
THR
H
6.242
1
5793
139
THR
H
6.25
1
5741
68
THR
H
6.25
1
25656
21
THR
H
6.252
.
10288
67
THR
H
6.253
1
18215
181
THR
H
6.254
1
18099
126
THR
H
6.2542
1
27521
208
THR
H
6.255
1
19305
114
THR
H
6.258
1
19306
114
THR
H
6.258
1
11010
58
THR
H
6.266
1
19703
93
THR
H
6.27
.
5363
52
THR
H
6.27
1
10282
62
THR
H
6.27
1
27048
25
THR
H
6.276
1
18953
141
THR
H
6.28
1
15492
93
THR
H
6.28
1
15495
93
THR
H
6.28
1
27520
425
THR
H
6.28
1
17827
77
THR
H
6.28
1
15494
93
THR
H
6.28
1
6249
157
THR
H
6.28
1
15493
93
THR
H
6.28
1
16649
42
THR
H
6.286
1
27411
36
THR
H
6.29
1
4881
56
THR
H
6.29
1
17922
80
THR
H
6.29
1
17016
77
THR
H
6.29
1
6249
52
THR
H
6.29
1
6934
38
THR
H
6.292
1
16982
10
THR
H
6.293
1
25904
25
THR
H
6.294
1
25665
44
THR
H
6.295
1
25451
66
THR
H
6.296
1
17804
278
THR
H
6.296
1
11038
51
THR
H
6.297
1
6030
83
THR
H
6.3
1
15170
190
THR
H
6.3
1
5540
59
THR
H
6.3
1
19850
73
THR
H
6.3
.
6055
81
THR
H
6.3
1
30171
60
THR
H
6.301
1