ALA HB Chemical Shift Outliers

___________________________________________________
ALA HB Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
38886
1.351
-14.04
5.48
0.289


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
16443
23
ALA
HB
2.229
1
667
21
ALA
HB
2.23
1
16859
15
ALA
HB
2.231
1
274
15
ALA
HB
2.24
1
77
5
ALA
HB
2.25
1
6230
142
ALA
HB
2.25
1
6230
142
ALA
HB
2.25
1
11299
13
ALA
HB
2.309
1
18919
72
ALA
HB
2.337
.
11298
49
ALA
HB
2.34
1
6147
75
ALA
HB
2.348
1
5172
22
ALA
HB
2.38
1
6685
127
ALA
HB
2.385
1
4062
72
ALA
HB
2.4
1
77
3
ALA
HB
2.4
1
40
71
ALA
HB
2.41
1
7125
70
ALA
HB
2.415
1
1205
71
ALA
HB
2.43
1
7125
65
ALA
HB
2.431
1
25
65
ALA
HB
2.44
1
2868
65
ALA
HB
2.44
1
1182
65
ALA
HB
2.44
1
1181
65
ALA
HB
2.45
1
1207
65
ALA
HB
2.45
1
5745
71
ALA
HB
2.45
1
6131
65
ALA
HB
2.458
1
2006
70
ALA
HB
2.46
1
1102
70
ALA
HB
2.46
1
1101
65
ALA
HB
2.46
1
3442
65
ALA
HB
2.49
1
1184
70
ALA
HB
2.5
1
1183
70
ALA
HB
2.5
1
6921
71
ALA
HB
2.505
1
4602
67
ALA
HB
2.51
1
6728
92
ALA
HB
2.53
1
11298
44
ALA
HB
2.531
1
1204
71
ALA
HB
2.54
1
4181
41
ALA
HB
2.541
.
1203
71
ALA
HB
2.55
1
4060
130
ALA
HB
2.56
1
6056
11
ALA
HB
2.565
1
293
90
ALA
HB
2.63
1
18647
207
ALA
HB
2.6669
1
15555
38
ALA
HB
2.668
1
4744
1
ALA
HB
2.678
.
5489
3
ALA
HB
2.702
1
18249
67
ALA
HB
2.711
1
4744
19
ALA
HB
2.732
.
5279
19
ALA
HB
2.822
.
15010
66
ALA
HB
3.029
1
7059
102
ALA
HB
3.115
1
314
18
ALA
HB
3.7
1
1403
2
ALA
HB
4
1
5343
11
ALA
HB
4.59
1
5343
14
ALA
HB
5.48
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
16382
42
ALA
HB
-.011
1
17157
36
ALA
HB
-.012
1
17502
23
ALA
HB
-.013
1
16909
10
ALA
HB
-.015
1
1663
69
ALA
HB
-.02
1
11428
47
ALA
HB
-.02
1
16691
95
ALA
HB
-.02
1
15280
33
ALA
HB
-.023
1
17022
72
ALA
HB
-.024
1
18165
36
ALA
HB
-.027
1
5836
36
ALA
HB
-.033
1
16388
84
ALA
HB
-.039
1
1379
56
ALA
HB
-.04
1
6354
33
ALA
HB
-.04
1
7306
55
ALA
HB
-.041
1
17089
11
ALA
HB
-.044
1
11027
11
ALA
HB
-.044
1
6385
61
ALA
HB
-.044
1
6053
61
ALA
HB
-.05
1
18989
137
ALA
HB
-.05
1
6230
70
ALA
HB
-.05
1
15419
61
ALA
HB
-.051
1
18966
59
ALA
HB
-.052
1
15581
128
ALA
HB
-.052
1
6385
61
ALA
HB
-.062
1
10316
46
ALA
HB
-.063
1
7305
55
ALA
HB
-.065
1
15013
40
ALA
HB
-.068
.
11043
63
ALA
HB
-.07
1
6230
70
ALA
HB
-.07
1
16622
63
ALA
HB
-.071
1
11026
63
ALA
HB
-.071
1
18235
105
ALA
HB
-.08
1
11156
56
ALA
HB
-.086
1
6475
16
ALA
HB
-.088
1
17670
110
ALA
HB
-.089
1
18547
80
ALA
HB
-.09
1
4925
61
ALA
HB
-.09
1
4954
43
ALA
HB
-.09
1
4143
19
ALA
HB
-.097
1
11027
48
ALA
HB
-.099
1
17089
48
ALA
HB
-.099
1
4313
172
ALA
HB
-.1
1
16630
86
ALA
HB
-.104
1
17754
25
ALA
HB
-.11
1
5798
74
ALA
HB
-.112
1
10026
111
ALA
HB
-.116
1
11351
28
ALA
HB
-.118
1
16362
86
ALA
HB
-.119
1
7150
57
ALA
HB
-.12
1
291
71
ALA
HB
-.12
1
6047
97
ALA
HB
-.13
1
15927
87
ALA
HB
-.133
1
15482
30
ALA
HB
-.145
1
17736
68
ALA
HB
-.15
1
15423
72
ALA
HB
-.16
1
18919
59
ALA
HB
-.168
.
5333
4
ALA
HB
-.17
1
11193
57
ALA
HB
-.17
1
15341
17
ALA
HB
-.186
1
17077
73
ALA
HB
-.19
1
6055
97
ALA
HB
-.19
1
6709
64
ALA
HB
-.192
1
17266
28
ALA
HB
-.194
1
19045
98
ALA
HB
-.199
1
7256
34
ALA
HB
-.2
1
10025
93
ALA
HB
-.208
1
16909
5
ALA
HB
-.215
1
7310
64
ALA
HB
-.218
1
18165
31
ALA
HB
-.223
1
10194
56
ALA
HB
-.226
1
16372
111
ALA
HB
-.234
1
17824
70
ALA
HB
-.235
1
11228
59
ALA
HB
-.235
1
15511
37
ALA
HB
-.239
1
18422
68
ALA
HB
-.25
1
5628
83
ALA
HB
-.25
1
4081
75
ALA
HB
-.26
1
1920
1
ALA
HB
-.26
1
15702
143
ALA
HB
-.26
1
5263
47
ALA
HB
-.27
1
17076
73
ALA
HB
-.274
1
17074
73
ALA
HB
-.276
1
18135
75
ALA
HB
-.287
1
16263
72
ALA
HB
-.294
.
5239
4
ALA
HB
-.3
1
4478
70
ALA
HB
-.31
1
6308
30
ALA
HB
-.314
?
16380
45
ALA
HB
-.318
1
17831
19
ALA
HB
-.326
1
17476
81
ALA
HB
-.333
1
6439
38
ALA
HB
-.342
1
15280
64
ALA
HB
-.343
1
18351
60
ALA
HB
-.345
1
15020
137
ALA
HB
-.355
1
10063
61
ALA
HB
-.378
1
6685
213
ALA
HB
-.378
1
10284
58
ALA
HB
-.379
1
7000
26
ALA
HB
-.38
1
5388
67
ALA
HB
-.38
1
2024
11
ALA
HB
-.39
1
5807
57
ALA
HB
-.39
1
18662
54
ALA
HB
-.4
1
6506
11
ALA
HB
-.401
1
17105
93
ALA
HB
-.41
1
16677
75
ALA
HB
-.412
1
18237
6
ALA
HB
-.416
1
19215
6
ALA
HB
-.416
1
10293
58
ALA
HB
-.417
1
17830
19
ALA
HB
-.428
1
1921
1
ALA
HB
-.43
1
5165
32
ALA
HB
-.431
1
11217
56
ALA
HB
-.435
1
5554
120
ALA
HB
-.44
1
6634
62
ALA
HB
-.44
1
5942
28
ALA
HB
-.444
1
11107
32
ALA
HB
-.449
1
15504
47
ALA
HB
-.46
1
5625
62
ALA
HB
-.47
1
5269
69
ALA
HB
-.48
1
6640
22
ALA
HB
-.49
1
11213
68
ALA
HB
-.497
1
11100
44
ALA
HB
-.547
1
5497
59
ALA
HB
-.55
1
15627
14
ALA
HB
-.558
1
65
11
ALA
HB
-.56
1
5333
68
ALA
HB
-.56
1
1439
43
ALA
HB
-.56
1
7083
41
ALA
HB
-.562
1
10240
66
ALA
HB
-.57
1
11104
33
ALA
HB
-.576
1
5279
48
ALA
HB
-.596
.
11101
43
ALA
HB
-.603
1
4452
68
ALA
HB
-.617
1
4313
60
ALA
HB
-.71
1
4302
30
ALA
HB
-.71
1
5524
94
ALA
HB
-.73
1
11114
21
ALA
HB
-.747
1
4302
17
ALA
HB
-.75
1
11114
34
ALA
HB
-.759
1
6972
29
ALA
HB
-.76
1
6966
92
ALA
HB
-.78
1
11116
34
ALA
HB
-.79
1
11109
34
ALA
HB
-.797
1
6967
92
ALA
HB
-.81
1
16306
68
ALA
HB
-.81
1
6321
42
ALA
HB
-.83
1
4208
22
ALA
HB
-.83
1
11102
54
ALA
HB
-.88
1
5304
25
ALA
HB
-1.39
1
15765
6
ALA
HB
-1.578
1
5597
24
ALA
HB
-1.64
1
15375
44
ALA
HB
-14.04
1
16849
44
ALA
HB
-14.04
1
5279
44
ALA
HB
-2.291
.
15173
43
ALA
HB
.003
1
5393
48
ALA
HB
.007
1
6546
102
ALA
HB
.01
1
4602
54
ALA
HB
.01
1
6438
23
ALA
HB
.01
1
16305
98
ALA
HB
.01
1
16860
27
ALA
HB
.01
1
4478
56
ALA
HB
.01
1
5224
77
ALA
HB
.02
1
915
146
ALA
HB
.02
1
133
87
ALA
HB
.02
1
5809
65
ALA
HB
.02
1
6884
25
ALA
HB
.02
1
18180
155
ALA
HB
.024
1
6406
92
ALA
HB
.029
1
6231
94
ALA
HB
.03
1
6054
61
ALA
HB
.03
1
6371
135
ALA
HB
.03
1
17005
77
ALA
HB
.037
1
5628
108
ALA
HB
.04
1
5567
46
ALA
HB
.04
1
6997
46
ALA
HB
.04
1
4173
87
ALA
HB
.04
1
6131
52
ALA
HB
.048
1
10300
97
ALA
HB
.049
1
5745
58
ALA
HB
.05
1
19001
140
ALA
HB
.052
9
15161
23
ALA
HB
.055
1
17124
46
ALA
HB
.056
1
4589
13
ALA
HB
.06
.
7256
73
ALA
HB
.06
1
11285
45
ALA
HB
.061
1
11105
35
ALA
HB
.066
1
4045
74
ALA
HB
.07
1
11228
40
ALA
HB
.078
1
5659
41
ALA
HB
.08
1
6033
13
ALA
HB
.08
1
4022
142
ALA
HB
.08
1
7178
73
ALA
HB
.08
1
10108
23
ALA
HB
.08
1
4011
45
ALA
HB
.08
1
6221
107
ALA
HB
.088
1
11084
116
ALA
HB
.088
1
10044
36
ALA
HB
.089
1
6644
154
ALA
HB
.09
1
4036
32
ALA
HB
.09
1
376
56
ALA
HB
.09
1
5709
95
ALA
HB
.09
1
15835
49
ALA
HB
.09
1
17191
8
ALA
HB
.094
1
18338
44
ALA
HB
.095
.
18474
96
ALA
HB
.096
1
18215
160
ALA
HB
.1
1
5364
66
ALA
HB
.1
1
11108
47
ALA
HB
.103
1
6709
33
ALA
HB
.107
1
18249
59
ALA
HB
.108
1
7285
5
ALA
HB
.11
1
1207
52
ALA
HB
.11
1
16818
63
ALA
HB
.111
1
16848
63
ALA
HB
.111
1
16712
48
ALA
HB
.115
1
7119
91
ALA
HB
.115
1
16713
48
ALA
HB
.116
1
5576
159
ALA
HB
.116
.
5038
126
ALA
HB
.12
1
4837
47
ALA
HB
.12
1
6711
140
ALA
HB
.12
1
17968
63
ALA
HB
.12
1
7166
28
ALA
HB
.123
1
18681
101
ALA
HB
.129
.
16807
82
ALA
HB
.129
1
6965
55
ALA
HB
.13
1
16691
22
ALA
HB
.13
1
18734
93
ALA
HB
.135
1
15002
61
ALA
HB
.139
.
17582
85
ALA
HB
.139
1
7102
29
ALA
HB
.14
1
5038
122
ALA
HB
.14
1
18533
22
ALA
HB
.14
1
16115
35
ALA
HB
.14
1
16404
140
ALA
HB
.14
1
1580
142
ALA
HB
.14
1
4925
30
ALA
HB
.141
1
5577
159
ALA
HB
.142
.
6762
39
ALA
HB
.144
.
6762
39
ALA
HB
.144
.
4744
21
ALA
HB
.145
.
16258
125
ALA
HB
.146
1
5483
94
ALA
HB
.147
1
7189
18
ALA
HB
.147
1
7189
18
ALA
HB
.147
1
17576
85
ALA
HB
.148
1
6003
80
ALA
HB
.15
1
6964
122
ALA
HB
.15
1
6912
27
ALA
HB
.15
1
5078
69
ALA
HB
.15
1
7195
86
ALA
HB
.15
.
11155
12
ALA
HB
.151
1
17510
13
ALA
HB
.154
1
10047
28
ALA
HB
.159
1
4881
150
ALA
HB
.16
1
5761
6
ALA
HB
.16
1
4036
3
ALA
HB
.16
1
5819
55
ALA
HB
.16
1
6240
49
ALA
HB
.1604
1
18411
109
ALA
HB
.163
1
6190
82
ALA
HB
.166
.
11282
28
ALA
HB
.169
1
6221
97
ALA
HB
.17
1
18045
143
ALA
HB
.17
1
18673
57
ALA
HB
.17
1
5552
101
ALA
HB
.17
1
17646
13
ALA
HB
.17
1
5000
97
ALA
HB
.17
1
17967
63
ALA
HB
.17
1
7055
51
ALA
HB
.171
1
17443
126
ALA
HB
.174
1
5047
42
ALA
HB
.177
1
6921
58
ALA
HB
.177
1
18682
101
ALA
HB
.179
.
2476
120
ALA
HB
.18
1
5983
122
ALA
HB
.18
1
6823
41
ALA
HB
.18
1
5011
142
ALA
HB
.18
1
6053
30
ALA
HB
.18
1
11141
41
ALA
HB
.181
1
6658
64
ALA
HB
.181
1
18290
94
ALA
HB
.183
1
10120
104
ALA
HB
.185
1
11286
49
ALA
HB
.186
1
5308
29
ALA
HB
.186
1
11127
29
ALA
HB
.187
1
4132
34
ALA
HB
.19
1
4909
2
ALA
HB
.19
1
15627
79
ALA
HB
.191
1
11285
11
ALA
HB
.192
1
16578
82
ALA
HB
.192
1
6253
84
ALA
HB
.193
1
15595
128
ALA
HB
.193
1
18566
72
ALA
HB
.195
1
18425
25
ALA
HB
.195
1
15826
235
ALA
HB
.197
1
16678
55
ALA
HB
.198
1
11142
40
ALA
HB
.198
1
6913
28
ALA
HB
.2
1
7061
56
ALA
HB
.2
.
16691
24
ALA
HB
.2
1
7151
31
ALA
HB
.2
1
6054
30
ALA
HB
.2
1
4886
150
ALA
HB
.2
1
18130
100
ALA
HB
.201
1
17629
9
ALA
HB
.202
1
19147
33
ALA
HB
.205
1
11143
42
ALA
HB
.208
1
18424
68
ALA
HB
.21
1
3322
5
ALA
HB
.21
1
5391
37
ALA
HB
.21
.
6004
105
ALA
HB
.21
1
17443
122
ALA
HB
.211
1
17265
65
ALA
HB
.216
1
5625
4
ALA
HB
.22
1
6971
62
ALA
HB
.22
1
5279
21
ALA
HB
.221
.
5981
86
ALA
HB
.223
1
4291
4
ALA
HB
.225
1
7094
27
ALA
HB
.229
1
4208
60
ALA
HB
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