PRO HB2 Chemical Shift Outliers

___________________________________________________
PRO HB2 Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
29556
2.069
-1.501
5.63
0.370


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
4159
66
PRO
HB2
3.188
2
6634
36
PRO
HB2
3.19
2
5625
36
PRO
HB2
3.19
2
4838
69
PRO
HB2
3.2
1
17952
45
PRO
HB2
3.206
2
4466
80
PRO
HB2
3.214
1
11299
22
PRO
HB2
3.214
2
5974
101
PRO
HB2
3.216
2
922
76
PRO
HB2
3.22
2
280
53
PRO
HB2
3.25
2
4308
6
PRO
HB2
3.251
1
25477
16
PRO
HB2
3.26
2
30133
89
PRO
HB2
3.284
9
18443
80
PRO
HB2
3.284
2
4838
53
PRO
HB2
3.3
1
16481
101
PRO
HB2
3.323
2
5239
36
PRO
HB2
3.35
2
19671
58
PRO
HB2
3.42
2
19641
58
PRO
HB2
3.47
2
2283
39
PRO
HB2
3.49
2
25478
14
PRO
HB2
3.53
.
18046
68
PRO
HB2
3.55
2
2031
101
PRO
HB2
3.56
2
4652
12
PRO
HB2
3.6
.
2283
18
PRO
HB2
3.6
1
6079
56
PRO
HB2
3.618
1
25471
14
PRO
HB2
3.65
.
17825
36
PRO
HB2
3.664
2
1338
17
PRO
HB2
3.67
2
1339
17
PRO
HB2
3.69
2
19458
62
PRO
HB2
3.7225
.
4571
6
PRO
HB2
3.756
1
16719
66
PRO
HB2
3.785
2
25470
14
PRO
HB2
3.79
.
6079
40
PRO
HB2
3.801
1
5663
6
PRO
HB2
3.83
.
15814
5
PRO
HB2
3.963
2
4263
101
PRO
HB2
3.98
1
6629
5
PRO
HB2
3.99
2
6147
30
PRO
HB2
4.02
1
5005
85
PRO
HB2
4.04
1
19458
100
PRO
HB2
4.3097
.
10265
22
PRO
HB2
4.351
2
25934
15
PRO
HB2
4.59
2
5279
34
PRO
HB2
4.837
.
4744
34
PRO
HB2
4.837
.
1171
71
PRO
HB2
4.88
2
25640
71
PRO
HB2
4.929
2
1719
76
PRO
HB2
4.99
1
346
76
PRO
HB2
5
1
923
76
PRO
HB2
5
1
4777
69
PRO
HB2
5.01
1
274
71
PRO
HB2
5.1
2
5828
71
PRO
HB2
5.17
4
5005
80
PRO
HB2
5.18
1
5026
71
PRO
HB2
5.25
.
25908
71
PRO
HB2
5.261
.
19638
76
PRO
HB2
5.381
.
17144
70
PRO
HB2
5.63
2


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
25652
41
PRO
HB2
-.001
2
11592
80
PRO
HB2
-.009
2
10005
38
PRO
HB2
-.01
2
25513
40
PRO
HB2
-.015
2
4963
11
PRO
HB2
-.06
1
25679
33
PRO
HB2
-.061
.
25833
53
PRO
HB2
-.08
2
17416
223
PRO
HB2
-.081
2
6178
39
PRO
HB2
-.09
2
16549
10
PRO
HB2
-.092
2
16235
24
PRO
HB2
-.092
.
10284
32
PRO
HB2
-.099
2
16674
24
PRO
HB2
-.111
2
5828
30
PRO
HB2
-.14
4
18971
4
PRO
HB2
-.175
2
19851
23
PRO
HB2
-.185
2
16675
104
PRO
HB2
-.189
2
15242
25
PRO
HB2
-.208
.
4435
81
PRO
HB2
-.22
1
36163
30
PRO
HB2
-.23
2
17903
35
PRO
HB2
-.244
.
16231
54
PRO
HB2
-.249
1
25455
56
PRO
HB2
-.266
2
4527
48
PRO
HB2
-.28
2
4528
48
PRO
HB2
-.28
2
4205
41
PRO
HB2
-.29
2
25293
3
PRO
HB2
-.298
2
6287
23
PRO
HB2
-.3
2
30206
28
PRO
HB2
-.306
2
18081
21
PRO
HB2
-.308
2
6634
2
PRO
HB2
-.31
2
25485
162
PRO
HB2
-.316
2
5401
19
PRO
HB2
-.32
2
6149
72
PRO
HB2
-.33
2
25124
48
PRO
HB2
-.333
2
25125
48
PRO
HB2
-.338
2
34139
42
PRO
HB2
-.344
.
18439
43
PRO
HB2
-.35
2
19752
67
PRO
HB2
-.352
2
19738
43
PRO
HB2
-.39
2
16443
2
PRO
HB2
-.417
1
15765
64
PRO
HB2
-.449
1
6688
132
PRO
HB2
-.45
1
5625
2
PRO
HB2
-.45
2
11530
56
PRO
HB2
-.472
2
16909
6
PRO
HB2
-.599
2
18165
32
PRO
HB2
-.618
2
30139
130
PRO
HB2
-.75
1
4312
33
PRO
HB2
-.78
1
25477
35
PRO
HB2
-.786
2
17090
58
PRO
HB2
-1.501
2
19608
40
PRO
HB2
.002
2
25636
58
PRO
HB2
.003
.
1719
35
PRO
HB2
.01
2
7189
125
PRO
HB2
.01
2
15757
127
PRO
HB2
.02
1
15211
15
PRO
HB2
.03
2
4868
9
PRO
HB2
.03
2
4882
32
PRO
HB2
.03
1
34064
51
PRO
HB2
.04
2
4418
43
PRO
HB2
.04
2
10055
72
PRO
HB2
.046
2
11591
79
PRO
HB2
.047
2
6934
136
PRO
HB2
.06
2
16173
36
PRO
HB2
.063
2
19957
72
PRO
HB2
.068
1
2169
9
PRO
HB2
.07
2
4855
9
PRO
HB2
.07
2
5171
9
PRO
HB2
.08
.
5466
63
PRO
HB2
.08
.
48
9
PRO
HB2
.09
2
6114
53
PRO
HB2
.09
2
11057
56
PRO
HB2
.093
1
25987
113
PRO
HB2
.096
2
49
9
PRO
HB2
.1
2
1479
8
PRO
HB2
.11
2
18188
59
PRO
HB2
.116
2
34057
51
PRO
HB2
.119
.
15718
47
PRO
HB2
.128
2
1480
8
PRO
HB2
.13
2
19957
24
PRO
HB2
.134
1
6456
59
PRO
HB2
.15
2
17074
107
PRO
HB2
.156
2
6581
74
PRO
HB2
.17
2
4419
43
PRO
HB2
.17
2
16236
63
PRO
HB2
.17
2
19752
118
PRO
HB2
.171
2
5181
51
PRO
HB2
.19
2
1062
77
PRO
HB2
.19
2
17076
107
PRO
HB2
.192
2
16273
79
PRO
HB2
.195
.
10031
81
PRO
HB2
.196
2
26780
86
PRO
HB2
.198
2
15960
72
PRO
HB2
.2
.
4679
139
PRO
HB2
.2
.
7187
89
PRO
HB2
.206
1
481
36
PRO
HB2
.21
2
16934
75
PRO
HB2
.212
2
25820
5
PRO
HB2
.228
.
6712
6
PRO
HB2
.235
2
25149
60
PRO
HB2
.237
2
19287
9
PRO
HB2
.24
2
1720
76
PRO
HB2
.25
2
5381
9
PRO
HB2
.25
1
16569
83
PRO
HB2
.252
2
18400
27
PRO
HB2
.255
2
6533
26
PRO
HB2
.256
2
34121
183
PRO
HB2
.258
2
17144
29
PRO
HB2
.26
2
45
9
PRO
HB2
.27
2
16404
130
PRO
HB2
.27
2
1171
30
PRO
HB2
.28
2
480
36
PRO
HB2
.28
2
6297
76
PRO
HB2
.281
2
6731
90
PRO
HB2
.286
2
17131
7
PRO
HB2
.29
2
19687
23
PRO
HB2
.292
2
15671
32
PRO
HB2
.295
2
16494
71
PRO
HB2
.3
2
17146
70
PRO
HB2
.3
2
15718
88
PRO
HB2
.305
2
1061
78
PRO
HB2
.31
2
27690
13
PRO
HB2
.319
.
274
30
PRO
HB2
.32
2
16502
71
PRO
HB2
.32
2
88
43
PRO
HB2
.32
2
16493
71
PRO
HB2
.32
2
15783
72
PRO
HB2
.325
.
4279
58
PRO
HB2
.33
1
17031
83
PRO
HB2
.33
2
17540
33
PRO
HB2
.335
2
17539
37
PRO
HB2
.335
2
18499
33
PRO
HB2
.335
2
19735
136
PRO
HB2
.344
1
6434
47
PRO
HB2
.35
2
6199
168
PRO
HB2
.35
2
17667
64
PRO
HB2
.36
2
17694
40
PRO
HB2
.36
.
25326
106
PRO
HB2
.361
.
17320
7
PRO
HB2
.367
2
17904
35
PRO
HB2
.368
.
16061
12
PRO
HB2
.369
2
6084
43
PRO
HB2
.37
2
16018
68
PRO
HB2
.385
2
18826
104
PRO
HB2
.39
2
16426
44
PRO
HB2
.395
2
5827
30
PRO
HB2
.4
2
1170
30
PRO
HB2
.4
2
5003
80
PRO
HB2
.4
2
16818
34
PRO
HB2
.402
2
16848
34
PRO
HB2
.402
2
5595
46
PRO
HB2
.41
2
5876
76
PRO
HB2
.413
1
5406
71
PRO
HB2
.413
2
15013
69
PRO
HB2
.415
.
15375
40
PRO
HB2
.417
2
16849
40
PRO
HB2
.417
2
1333
25
PRO
HB2
.42
2
4815
43
PRO
HB2
.42
2
17529
37
PRO
HB2
.421
2
17090
59
PRO
HB2
.422
2
15028
106
PRO
HB2
.428
2
1720
35
PRO
HB2
.43
2
5399
27
PRO
HB2
.43
2
5406
30
PRO
HB2
.431
2
10092
73
PRO
HB2
.438
2
5820
68
PRO
HB2
.438
.
4565
89
PRO
HB2
.44
2
18850
101
PRO
HB2
.446
2
4737
68
PRO
HB2
.447
1
27033
13
PRO
HB2
.448
2
4820
34
PRO
HB2
.45
2
18604
72
PRO
HB2
.455
2
27869
61
PRO
HB2
.456
2
18599
13
PRO
HB2
.458
2
15627
56
PRO
HB2
.461
1
16428
68
PRO
HB2
.462
2
16074
20
PRO
HB2
.464
.
34030
105
PRO
HB2
.47
2
5050
11
PRO
HB2
.47
2
15796
63
PRO
HB2
.47
2
6460
119
PRO
HB2
.474
2
25259
150
PRO
HB2
.475
2
4960
25
PRO
HB2
.48
1
25040
156
PRO
HB2
.486
1
16057
93
PRO
HB2
.49
1
6934
37
PRO
HB2
.5
2
25488
163
PRO
HB2
.502
2
25489
163
PRO
HB2
.502
2
15159
35
PRO
HB2
.505
1
25883
49
PRO
HB2
.508
2
18298
100
PRO
HB2
.51
2
18498
32
PRO
HB2
.511
2
19712
35
PRO
HB2
.519
.
11546
65
PRO
HB2
.519
2
4436
4
PRO
HB2
.52
1
7327
12
PRO
HB2
.522
.
17538
36
PRO
HB2
.526
2
30501
61
PRO
HB2
.527
.
30502
61
PRO
HB2
.533
.
17435
26
PRO
HB2
.534
2
15153
35
PRO
HB2
.55
1
6459
35
PRO
HB2
.55
1
16443
24
PRO
HB2
.556
2
16637
104
PRO
HB2
.563
2
25569
31
PRO
HB2
.565
2
17545
32
PRO
HB2
.569
2
10035
92
PRO
HB2
.57
2
34039
44
PRO
HB2
.573
1
16413
86
PRO
HB2
.573
2
30322
60
PRO
HB2
.576
1
6459
35
PRO
HB2
.577
1
15153
35
PRO
HB2
.577
1
11155
9
PRO
HB2
.577
2
16883
8
PRO
HB2
.578
2
16691
43
PRO
HB2
.58
2
5333
5
PRO
HB2
.58
2
4291
5
PRO
HB2
.582
1
11180
36
PRO
HB2
.582
2
16251
18
PRO
HB2
.583
1
6444
83
PRO
HB2
.586
.
10273
67
PRO
HB2
.588
2
16607
46
PRO
HB2
.588
2
15211
85
PRO
HB2
.59
2
4327
27
PRO
HB2
.59
2
15361
83
PRO
HB2
.593
2
4602
40
PRO
HB2
.61
2
25829
49
PRO
HB2
.611
2
25766
75
PRO
HB2
.614
2
16638
104
PRO
HB2
.617
2
5459
47
PRO
HB2
.62
1
18262
9
PRO
HB2
.625
2
19287
2
PRO
HB2
.625
2
11160
30
PRO
HB2
.626
2
4713
33
PRO
HB2
.628
2
30139
18
PRO
HB2
.63
1
18261
9
PRO
HB2
.632
2
11351
75
PRO
HB2
.635
2
19739
26
PRO
HB2
.637
.
4360
65
PRO
HB2
.64
2
17973
23
PRO
HB2
.64
2
15415
22
PRO
HB2
.64
2
6965
31
PRO
HB2
.64
2
5745
44
PRO
HB2
.64
2
19085
11
PRO
HB2
.643
1
25453
70
PRO
HB2
.643
2
17544
31
PRO
HB2
.643
1
11323
16
PRO
HB2
.644
2
18501
32
PRO
HB2
.649
2
17359
32
PRO
HB2
.649
1
1723
12
PRO
HB2
.65
2
19848
82
PRO
HB2
.652
2
25210
86
PRO
HB2
.654
1
6131
38
PRO
HB2
.657
1
5819
31
PRO
HB2
.66
2
18533
20
PRO
HB2
.66
2
15013
73
PRO
HB2
.661
.
4919
109
PRO
HB2
.665
1
16380
41
PRO
HB2
.667
2
6711
69
PRO
HB2
.67
1
17680
65
PRO
HB2
.679
2
15770
79
PRO
HB2
.68
2
16404
69
PRO
HB2
.68
1
17036
81
PRO
HB2
.681
2
11222
63
PRO
HB2
.685
1
6944
50
PRO
HB2
.686
.
6298
81
PRO
HB2
.686
.
18502
32
PRO
HB2
.688
2
26007
31
PRO
HB2
.688
2
17543
33
PRO
HB2
.689
2
18500
32
PRO
HB2
.689
2
4703
14
PRO
HB2
.69
2
15770
79
PRO
HB2
.69
2
6782
45
PRO
HB2
.69
2
4064
87
PRO
HB2
.69
2
26008
31
PRO
HB2
.697
2
19296
32
PRO
HB2
.697
2
30388
17
PRO
HB2
.7
.
17688
37
PRO
HB2
.7
2
30172
44
PRO
HB2
.701
1
27086
43
PRO
HB2
.701
1
19292
31
PRO
HB2
.701
2
26006
31
PRO
HB2
.702
2
19801
46
PRO
HB2
.702
2
19295
32
PRO
HB2
.704
2
26005
31
PRO
HB2
.705
2
25864
35
PRO
HB2
.71
2
5941
10
PRO
HB2
.71
2
18667
96
PRO
HB2
.711
1
16481
100
PRO
HB2
.711
2
4715
33
PRO
HB2
.714
1
5532
120
PRO
HB2
.717
1
5304
26
PRO
HB2
.72
2
5538
42
PRO
HB2
.72
2
19291
31
PRO
HB2
.721
2
18167
29
PRO
HB2
.737
2
17146
29
PRO
HB2
.74
2
6530
38
PRO
HB2
.742
2
34232
18
PRO
HB2
.748
2
25789
16
PRO
HB2
.755
2
10101
116
PRO
HB2
.755
2
19459
11
PRO
HB2
.755
.
17393
34
PRO
HB2
.7582
2
17623
123
PRO
HB2
.759
2
16803
18
PRO
HB2
.759
2
7110
34
PRO
HB2
.76
.
25342
94
PRO
HB2
.76
1
26698
35
PRO
HB2
.76
2
5506
7
PRO
HB2
.76
1
30098
43
PRO
HB2
.761
2
25000
37
PRO
HB2
.766
2
10028
43
PRO
HB2
.766
2
34125
43
PRO
HB2
.768
1
17085
43
PRO
HB2
.769
2
1866
25
PRO
HB2
.77
2
25567
94
PRO
HB2
.775
.
27579
37
PRO
HB2
.776
1
15498
61
PRO
HB2
.777
2
19453
52
PRO
HB2
.78
.
4471
69
PRO
HB2
.78
1
18012
8
PRO
HB2
.782
2
6921
44
PRO
HB2
.783
2
16575
42
PRO
HB2
.784
1
25658
55
PRO
HB2
.785
2
18197
79
PRO
HB2
.785
2
25660
71
PRO
HB2
.786
1
15109
53
PRO
HB2
.787
2
16088
34
PRO
HB2
.789
.
16070
34
PRO
HB2
.789
.
5248
37
PRO
HB2
.789
.
4373
18
PRO
HB2
.79
2
7305
54
PRO
HB2
.8
2
5929
39
PRO
HB2
.8
2
7114
125
PRO
HB2
.8
2
5661
73
PRO
HB2
.8
2
15139
36
PRO
HB2
.8
2
16623
12
PRO
HB2
.807
.
16404
65
PRO
HB2
.81
1
4078
59
PRO
HB2
.81
2
5038
64
PRO
HB2
.81
2
6901
83
PRO
HB2
.812
2
10279
85
PRO
HB2
.813
2
15670
32
PRO
HB2
.816
2
10291
35
PRO
HB2
.816
2
7092
13
PRO
HB2
.822
1
17277
127
PRO
HB2
.824
2
11523
41
PRO
HB2
.825
2
10278
73
PRO
HB2
.825
2
16481
133
PRO
HB2
.827
2
6265
60
PRO
HB2
.83
2
5929
72
PRO
HB2
.83
2
7365
48
PRO
HB2
.83
1
6882
6
PRO
HB2
.833
2
17824
87
PRO
HB2
.833
2
6298
130
PRO
HB2
.833
.
30569
105
PRO
HB2
.834
1
15361
141
PRO
HB2
.837
2
5086
23
PRO
HB2
.84
2
6526
101
PRO
HB2
.8428227
2
26947
66
PRO
HB2
.844
2
6963
37
PRO
HB2
.848
1
6964
50
PRO
HB2
.85
2
25646
154
PRO
HB2
.85
2
6120
99
PRO
HB2
.85
1
2169
2
PRO
HB2
.85
2
5088
24
PRO
HB2
.85
2
6711
65
PRO
HB2
.86
1
7114
331
PRO
HB2
.86
2
19259
41
PRO
HB2
.862
.
18463
30
PRO
HB2
.863
2
5991
126
PRO
HB2
.868
2
26808
4
PRO
HB2
.868
2
18694
30
PRO
HB2
.869
2
6546
103
PRO
HB2
.87
2
19258
41
PRO
HB2
.872
.
11146
60
PRO
HB2
.873
2
15483
93
PRO
HB2
.874
2
7075
26
PRO
HB2
.878
2
5755
25
PRO
HB2
.878
1
17501
56
PRO
HB2
.879
2
4963
41
PRO
HB2
.88
1
4122
58
PRO
HB2
.88
2
6966
29
PRO
HB2
.88
9
4979
32
PRO
HB2
.88
1
6890
40
PRO
HB2
.88
2
16926
51
PRO
HB2
.88
.
16913
93
PRO
HB2
.88
2
6936
26
PRO
HB2
.884
2
18955
37
PRO
HB2
.886
2
15808
20
PRO
HB2
.889
2
5538
50
PRO
HB2
.89
1
16703
11
PRO
HB2
.89
1
18861
16
PRO
HB2
.892
1
7414
89
PRO
HB2
.895
2
18695
30
PRO
HB2
.896
1
25798
62
PRO
HB2
.896
1
5050
4
PRO
HB2
.9
1
6058
98
PRO
HB2
.9
2
4868
2
PRO
HB2
.9
2
345
76
PRO
HB2
.9
1
36048
117
PRO
HB2
.901
.
17501
143
PRO
HB2
.901
2
17629
12
PRO
HB2
.905
2
15466
38
PRO
HB2
.905
2
15003
37
PRO
HB2
.905
2
17541
31
PRO
HB2
.909
2
17542
34
PRO
HB2
.909
2
5381
2
PRO
HB2
.91
1
5375
2
PRO
HB2
.91
1
11100
103
PRO
HB2
.91
2
17615
14
PRO
HB2
.91
2
5388
66
PRO
HB2
.91
2
19302
15
PRO
HB2
.911
.
25907
71
PRO
HB2
.911
.
25799
62
PRO
HB2
.913
1
10215
43
PRO
HB2
.918
2
25587
59
PRO
HB2
.919
2
7004
10
PRO
HB2
.92
2
6344
92
PRO
HB2
.92
2
5595
12
PRO
HB2
.92
2
4679
88
PRO
HB2
.92
.
5827
71
PRO
HB2
.92
2
5038
68
PRO
HB2
.92
1
16623
52
PRO
HB2
.92
.
16955
26
PRO
HB2
.924
2
11255
62
PRO
HB2
.927
2
19505
25
PRO
HB2
.929
1
1170
71
PRO
HB2
.93
2
6822
29
PRO
HB2
.93
1
5532
139
PRO
HB2
.93
1
5177
106
PRO
HB2
.93
2
16662
104
PRO
HB2
.933
2
18843
41
PRO
HB2
.936
2
25243
104
PRO
HB2
.936
.
16665
104
PRO
HB2
.937
2
4577
121
PRO
HB2
.94
2
15509
53
PRO
HB2
.94
2
16084
6
PRO
HB2
.94
2
4980
118
PRO
HB2
.94
2
4825
96
PRO
HB2
.94
2
25455
61
PRO
HB2
.942
2
11562
96
PRO
HB2
.943
2
30061
13
PRO
HB2
.947
2
10122
57
PRO
HB2
.949
2
16404
28
PRO
HB2
.95
1
18622
78
PRO
HB2
.95
2
6793
134
PRO
HB2
.95
2
15627
17
PRO
HB2
.95
2
6972
96
PRO
HB2
.95
2
16317
79
PRO
HB2
.951
2
17443
68
PRO
HB2
.952
1
25638
20
PRO
HB2
.952
2
15575
32
PRO
HB2
.952
.
5668
65
PRO
HB2
.9557
2
5398
65
PRO
HB2
.9557
2
34140
41
PRO
HB2
.956
2
36136
59
PRO
HB2
0
.