PRO HB3 Chemical Shift Outliers

___________________________________________________
PRO HB3 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
21080
2.002
-.583
3.79
0.350


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
19225
12
PRO
HB3
3.082
2
16018
41
PRO
HB3
3.105
1
11298
58
PRO
HB3
3.114
2
25836
24
PRO
HB3
3.12
.
19459
40
PRO
HB3
3.1278
.
6079
40
PRO
HB3
3.128
1
18825
44
PRO
HB3
3.139
2
16711
29
PRO
HB3
3.199
2
4466
80
PRO
HB3
3.214
1
5163
26
PRO
HB3
3.219
.
6079
56
PRO
HB3
3.26
1
11298
27
PRO
HB3
3.334
2
4159
66
PRO
HB3
3.34
2
11108
93
PRO
HB3
3.392
2
280
53
PRO
HB3
3.4
2
4652
12
PRO
HB3
3.5
.
2283
39
PRO
HB3
3.51
2
25483
58
PRO
HB3
3.536
.
2283
18
PRO
HB3
3.6
1
2031
101
PRO
HB3
3.66
2
5750
23
PRO
HB3
3.71
2
1339
17
PRO
HB3
3.77
2
1338
17
PRO
HB3
3.79
2


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
25646
154
PRO
HB3
-.01
2
16818
34
PRO
HB3
-.026
2
16848
34
PRO
HB3
-.026
2
11324
84
PRO
HB3
-.033
2
6058
98
PRO
HB3
-.04
2
18277
60
PRO
HB3
-.047
2
5887
5
PRO
HB3
-.06
2
6627
20
PRO
HB3
-.095
2
5884
129
PRO
HB3
-.121
1
25829
49
PRO
HB3
-.14
2
15557
62
PRO
HB3
-.164
1
17250
122
PRO
HB3
-.164
2
25883
49
PRO
HB3
-.183
2
17531
24
PRO
HB3
-.199
2
15670
32
PRO
HB3
-.211
2
16782
16
PRO
HB3
-.22
2
18823
80
PRO
HB3
-.232
2
7286
42
PRO
HB3
-.237
2
11451
91
PRO
HB3
-.25
2
19611
23
PRO
HB3
-.265
.
5114
25
PRO
HB3
-.27
2
5819
31
PRO
HB3
-.27
2
16007
71
PRO
HB3
-.32
2
5297
86
PRO
HB3
-.36
2
19304
24
PRO
HB3
-.361
.
25210
86
PRO
HB3
-.366
1
6627
20
PRO
HB3
-.38
2
15281
82
PRO
HB3
-.394
2
30501
61
PRO
HB3
-.458
.
15057
24
PRO
HB3
-.515
1
19874
25
PRO
HB3
-.524
.
10273
67
PRO
HB3
-.572
2
15491
46
PRO
HB3
-.583
2
6479
10
PRO
HB3
.013
2
4370
118
PRO
HB3
.03
2
5381
9
PRO
HB3
.05
1
25460
89
PRO
HB3
.054
2
18530
11
PRO
HB3
.055
2
18017
32
PRO
HB3
.055
2
27055
26
PRO
HB3
.061
.
18596
126
PRO
HB3
.07
2
30068
89
PRO
HB3
.078
.
26016
67
PRO
HB3
.08
2
11083
23
PRO
HB3
.121
2
17539
37
PRO
HB3
.124
2
18499
33
PRO
HB3
.124
2
17540
33
PRO
HB3
.124
2
11399
38
PRO
HB3
.128
2
19771
50
PRO
HB3
.136
1
11405
48
PRO
HB3
.139
2
45
9
PRO
HB3
.14
2
18987
61
PRO
HB3
.141
2
5609
20
PRO
HB3
.15
1
4980
118
PRO
HB3
.15
2
18905
46
PRO
HB3
.15
.
2169
9
PRO
HB3
.15
2
11408
48
PRO
HB3
.161
2
6952
24
PRO
HB3
.162
.
49
9
PRO
HB3
.17
2
16236
63
PRO
HB3
.17
2
4868
9
PRO
HB3
.18
2
1061
78
PRO
HB3
.19
2
15169
18
PRO
HB3
.208
1
5222
140
PRO
HB3
.22
4
4855
9
PRO
HB3
.22
2
25243
104
PRO
HB3
.221
.
48
9
PRO
HB3
.23
2
443
117
PRO
HB3
.23
2
2928
117
PRO
HB3
.23
2
6371
26
PRO
HB3
.23
2
5050
11
PRO
HB3
.24
2
16544
28
PRO
HB3
.243
2
17277
127
PRO
HB3
.249
2
5171
9
PRO
HB3
.25
.
11338
68
PRO
HB3
.279
2
11591
79
PRO
HB3
.283
2
15020
17
PRO
HB3
.285
2
11307
54
PRO
HB3
.306
2
10278
73
PRO
HB3
.308
2
5078
74
PRO
HB3
.31
2
1062
77
PRO
HB3
.31
2
6875
78
PRO
HB3
.31
2
17030
55
PRO
HB3
.316
2
15627
56
PRO
HB3
.318
1
19200
22
PRO
HB3
.321
2
34220
58
PRO
HB3
.324
2
15306
50
PRO
HB3
.324
2
18502
6
PRO
HB3
.327
2
18500
6
PRO
HB3
.327
2
4472
82
PRO
HB3
.33
2
15530
26
PRO
HB3
.33
2
4600
30
PRO
HB3
.33
.
4498
30
PRO
HB3
.33
.
5558
56
PRO
HB3
.333
1
19287
9
PRO
HB3
.34
2
17157
49
PRO
HB3
.34
2
30047
52
PRO
HB3
.343
2
19735
136
PRO
HB3
.344
1
18536
20
PRO
HB3
.344
.
18506
20
PRO
HB3
.344
.
5991
126
PRO
HB3
.346
2
4857
88
PRO
HB3
.36
2
18533
20
PRO
HB3
.36
2
25853
38
PRO
HB3
.368
2
3440
82
PRO
HB3
.37
2
4966
43
PRO
HB3
.37
2
6563
106
PRO
HB3
.376
2
10028
43
PRO
HB3
.377
2
25853
43
PRO
HB3
.379
2
16347
51
PRO
HB3
.38
2
11337
69
PRO
HB3
.382
2
16989
28
PRO
HB3
.39
2
6287
23
PRO
HB3
.408
2
5292
18
PRO
HB3
.412
1
17543
4
PRO
HB3
.415
2
4083
81
PRO
HB3
.42
2
11146
60
PRO
HB3
.429
2
2539
42
PRO
HB3
.43
1
6075
106
PRO
HB3
.43
1
11295
86
PRO
HB3
.437
2
133
60
PRO
HB3
.44
2
7365
48
PRO
HB3
.44
1
17298
66
PRO
HB3
.44
2
17711
42
PRO
HB3
.4422
2
19551
161
PRO
HB3
.458
2
16567
34
PRO
HB3
.461
2
11197
101
PRO
HB3
.469
2
11303
72
PRO
HB3
.474
2
5292
18
PRO
HB3
.474
1
34217
63
PRO
HB3
.478
2
10273
23
PRO
HB3
.481
2
16397
30
PRO
HB3
.482
2
11348
76
PRO
HB3
.483
2
19628
71
PRO
HB3
.483
.
18197
116
PRO
HB3
.488
2
6031
90
PRO
HB3
.488
2
11296
72
PRO
HB3
.494
2
18955
16
PRO
HB3
.495
2
1866
25
PRO
HB3
.5
2
34008
3
PRO
HB3
.503
2
6088
22
PRO
HB3
.507
.
4919
109
PRO
HB3
.511
1
25259
150
PRO
HB3
.516
2
11376
38
PRO
HB3
.525
2
18604
72
PRO
HB3
.528
2
30348
28
PRO
HB3
.529
2
6972
96
PRO
HB3
.53
2
11146
57
PRO
HB3
.533
2
25744
49
PRO
HB3
.535
2
15691
48
PRO
HB3
.544
2
5950
69
PRO
HB3
.557
1
19984
7
PRO
HB3
.56
2
30372
14
PRO
HB3
.567
2
18677
50
PRO
HB3
.569
.
16704
11
PRO
HB3
.571
1
4384
139
PRO
HB3
.572
2
18500
32
PRO
HB3
.577
2
17543
33
PRO
HB3
.577
2
6342
26
PRO
HB3
.58
2
15543
60
PRO
HB3
.58
2
1495
7
PRO
HB3
.59
2
11294
88
PRO
HB3
.592
2
4371
96
PRO
HB3
.592
.
17320
7
PRO
HB3
.595
2
16703
11
PRO
HB3
.595
1
11139
24
PRO
HB3
.599
2
18001
58
PRO
HB3
.6
1
6960
34
PRO
HB3
.61
.
10073
56
PRO
HB3
.611
2
30494
25
PRO
HB3
.612
2
18502
32
PRO
HB3
.617
2
16746
44
PRO
HB3
.618
2
5595
12
PRO
HB3
.62
2
15796
63
PRO
HB3
.62
2
17160
39
PRO
HB3
.62
2
18843
41
PRO
HB3
.628
2
10337
70
PRO
HB3
.633
2
17913
56
PRO
HB3
.634
2
10113
71
PRO
HB3
.636
2
5594
39
PRO
HB3
.64
2
18001
25
PRO
HB3
.64
1
6855
66
PRO
HB3
.645
2
10265
110
PRO
HB3
.646
2
18152
54
PRO
HB3
.649
2
18081
21
PRO
HB3
.649
2
25833
53
PRO
HB3
.66
2
3485
5
PRO
HB3
.66
2
6711
69
PRO
HB3
.67
1
25605
44
PRO
HB3
.673
2
18971
4
PRO
HB3
.675
2
6824
21
PRO
HB3
.677
2
16681
71
PRO
HB3
.677
2
19984
32
PRO
HB3
.68
2
11222
63
PRO
HB3
.685
1
6890
40
PRO
HB3
.69
2
5661
73
PRO
HB3
.69
2
11286
32
PRO
HB3
.692
2
25000
37
PRO
HB3
.693
2
19106
9
PRO
HB3
.702
.
16623
52
PRO
HB3
.702
.
15369
6
PRO
HB3
.703
2
25391
166
PRO
HB3
.704
2
5950
64
PRO
HB3
.704
1
11209
67
PRO
HB3
.706
2
19846
18
PRO
HB3
.708879
.
25464
34
PRO
HB3
.71
2
15800
47
PRO
HB3
.71
2
15295
52
PRO
HB3
.714
2
16480
21
PRO
HB3
.716
2
17542
34
PRO
HB3
.727
2
17541
31
PRO
HB3
.727
2
27048
77
PRO
HB3
.727
2
16705
11
PRO
HB3
.729
1
16186
21
PRO
HB3
.73
2
26808
62
PRO
HB3
.735
2
11117
62
PRO
HB3
.737
2
16594
103
PRO
HB3
.737
2
10325
96
PRO
HB3
.74
2
5961
19
PRO
HB3
.74
2
11212
14
PRO
HB3
.741
2
5989
43
PRO
HB3
.741
1
6460
15
PRO
HB3
.741
2
16772
30
PRO
HB3
.743
2
30098
43
PRO
HB3
.743
2
5009
20
PRO
HB3
.747
.
15356
14
PRO
HB3
.748
2
18255
56
PRO
HB3
.75
2
27151
44
PRO
HB3
.75
2
18047
87
PRO
HB3
.753
2
30135
41
PRO
HB3
.755
2
16970
5
PRO
HB3
.756
2
30043
72
PRO
HB3
.757
2
19927
71
PRO
HB3
.757
2
6159
140
PRO
HB3
.757
2
7064
26
PRO
HB3
.758
1
18533
128
PRO
HB3
.76
2
4871
162
PRO
HB3
.76
2
6973
3
PRO
HB3
.76
.
11040
55
PRO
HB3
.763
2
10011
64
PRO
HB3
.764
2
19110
72
PRO
HB3
.766
2
17085
43
PRO
HB3
.769
2
4206
178
PRO
HB3
.77
2
17902
79
PRO
HB3
.77
2
6198
57
PRO
HB3
.775
2
4280
17
PRO
HB3
.777
2
10092
73
PRO
HB3
.778
2
11179
55
PRO
HB3
.778
2
15120
134
PRO
HB3
.78
.
19225
100
PRO
HB3
.783
2
18197
79
PRO
HB3
.785
2
16260
33
PRO
HB3
.785
2
6345
51
PRO
HB3
.788
.
11008
33
PRO
HB3
.79
1
16857
28
PRO
HB3
.79
2
11323
16
PRO
HB3
.795
2
5880
95
PRO
HB3
.802
1
17890
79
PRO
HB3
.804
2
2024
34
PRO
HB3
.81
2
1866
3
PRO
HB3
.81
2
7122
25
PRO
HB3
.81
2
16999
101
PRO
HB3
.814
2
25311
33
PRO
HB3
.818
2
15746
78
PRO
HB3
.822
2
11285
70
PRO
HB3
.825
2
11026
62
PRO
HB3
.826
2
25678
33
PRO
HB3
.83
2
25310
33
PRO
HB3
.832
2
15679
15
PRO
HB3
.833
1
30569
105
PRO
HB3
.834
1
11043
62
PRO
HB3
.835
2
5942
149
PRO
HB3
.836
2
16622
62
PRO
HB3
.837
2
16569
60
PRO
HB3
.84
2
5335
26
PRO
HB3
.84
2
10240
65
PRO
HB3
.841
2
25798
62
PRO
HB3
.841
1
25680
33
PRO
HB3
.842
2
17443
64
PRO
HB3
.854
2
6711
65
PRO
HB3
.86
1
4343
119
PRO
HB3
.86
2
11348
45
PRO
HB3
.868
2
6711
130
PRO
HB3
.87
2
5171
2
PRO
HB3
.87
.
4173
139
PRO
HB3
.87
2
25453
70
PRO
HB3
.874
2
11090
90
PRO
HB3
.875
2
25830
26
PRO
HB3
.876
2
18623
78
PRO
HB3
.876
2
6448
84
PRO
HB3
.879
2
18622
78
PRO
HB3
.88
2
25865
35
PRO
HB3
.88
2
30388
60
PRO
HB3
.88
.
15948
55
PRO
HB3
.884
2
26808
34
PRO
HB3
.886
2
25799
62
PRO
HB3
.887
1
17763
15
PRO
HB3
.887
2
6149
72
PRO
HB3
.89
2
11081
52
PRO
HB3
.893
2
15554
19
PRO
HB3
.893
2
16061
12
PRO
HB3
.896
2
5050
4
PRO
HB3
.9
1
5038
116
PRO
HB3
.9
2
4942
103
PRO
HB3
.9
2
16446
57
PRO
HB3
.901
2
27688
99
PRO
HB3
.905
2
16097
93
PRO
HB3
.905
2
17902
95
PRO
HB3
.91
2
48
2
PRO
HB3
.91
2
4858
17
PRO
HB3
.91
2
11213
67
PRO
HB3
.91
2
5506
47
PRO
HB3
.91
1
6015
21
PRO
HB3
.912
2
15098
63
PRO
HB3
.913
2
15797
53
PRO
HB3
.915
2
27151
118
PRO
HB3
.917
2
19353
12
PRO
HB3
.918
2
5038
68
PRO
HB3
.92
1
5359
2
PRO
HB3
.92
2
27406
35
PRO
HB3
.923
1
11404
58
PRO
HB3
.924
2
19130
6
PRO
HB3
.925
2
16872
64
PRO
HB3
.927
2
25492
43
PRO
HB3
.927
2
18188
59
PRO
HB3
.929
2
16058
139
PRO
HB3
.929
2
30518
52
PRO
HB3
.929
2
4871
95
PRO
HB3
.93
2
25149
60
PRO
HB3
.93
2
25313
28
PRO
HB3
.933
2
25314
28
PRO
HB3
.939
2
19984
42
PRO
HB3
.94
2
10073
8
PRO
HB3
.941
2
16424
48
PRO
HB3
.945
2
19927
2
PRO
HB3
.947
2
30043
3
PRO
HB3
.947
2
15627
17
PRO
HB3
.95
2
6936
26
PRO
HB3
.951
2
15369
106
PRO
HB3
.951
2
17443
68
PRO
HB3
.952
1
7179
12
PRO
HB3
0
2