PRO CD Chemical Shift Outliers

___________________________________________________
PRO CD Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
17313
50.305
4.987
98.58
1.938


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
17428
45
PRO
CD
56.885
1
6334
84
PRO
CD
56.91
1
5974
129
PRO
CD
56.972
1
6502
30
PRO
CD
56.986
1
6566
11
PRO
CD
57.09
1
15715
46
PRO
CD
57.2
1
15689
46
PRO
CD
58.259
1
15689
27
PRO
CD
58.259
1
15689
98
PRO
CD
58.259
1
15689
91
PRO
CD
58.259
1
15440
105
PRO
CD
58.3
1
4053
117
PRO
CD
58.57
.
18856
35
PRO
CD
58.687
.
4078
59
PRO
CD
59.9
1
1734
25
PRO
CD
61.5
1
6144
9
PRO
CD
66.221
1
4150
8
PRO
CD
89.499
.
4150
9
PRO
CD
89.795
.
4150
31
PRO
CD
90.027
.
5179
29
PRO
CD
96.78
.
5179
70
PRO
CD
96.88
.
5179
28
PRO
CD
97.58
.
5179
27
PRO
CD
98.08
.
5179
14
PRO
CD
98.18
.
5179
26
PRO
CD
98.28
.
5179
40
PRO
CD
98.38
.
5179
76
PRO
CD
98.58
.


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
5631
37
PRO
CD
13.6
1
5631
55
PRO
CD
14
1
5631
40
PRO
CD
14.5
1
5631
21
PRO
CD
14.5
1
5631
62
PRO
CD
14.8
1
15084
24
PRO
CD
15
1
5631
52
PRO
CD
15.7
1
15084
36
PRO
CD
16.1
1
11175
126
PRO
CD
19.909
1
17103
54
PRO
CD
20.329
1
7121
122
PRO
CD
21.1
1
7178
66
PRO
CD
22
1
15129
15
PRO
CD
23.162
1
15083
24
PRO
CD
26.264
1
6723
108
PRO
CD
26.733
.
16068
55
PRO
CD
26.9
1
4912
52
PRO
CD
26.96
1
16068
87
PRO
CD
27
1
6723
128
PRO
CD
27.099
.
15873
53
PRO
CD
30.98
1
15874
53
PRO
CD
30.98
1
15874
21
PRO
CD
31.235
1
15873
21
PRO
CD
31.235
1
15874
19
PRO
CD
31.561
1
15873
19
PRO
CD
31.561
1
15873
26
PRO
CD
32.291
1
15874
26
PRO
CD
32.291
1
15874
11
PRO
CD
32.315
1
15873
11
PRO
CD
32.315
1
4202
62
PRO
CD
34
1
4078
112
PRO
CD
35.8
1
16534
27
PRO
CD
37.34
1
4781
31
PRO
CD
4.987
1
5820
29
PRO
CD
40.046
.
4284
66
PRO
CD
40.442
1
15434
17
PRO
CD
40.7
1
15433
17
PRO
CD
40.7
1
18197
43
PRO
CD
41.109
1
5902
37
PRO
CD
42.038
1
5299
164
PRO
CD
42.09
1
18197
68
PRO
CD
42.489
1
4078
36
PRO
CD
42.6
1
17456
78
PRO
CD
42.714
1
18333
231
PRO
CD
42.8078
1
18321
231
PRO
CD
42.8078
1
15922
105
PRO
CD
42.971
1
5902
103
PRO
CD
42.976
1
4284
43
PRO
CD
43.301
1
7257
47
PRO
CD
43.347
1
16884
9
PRO
CD
43.4
1
5741
130
PRO
CD
43.45
1
19095
102
PRO
CD
43.489
1
4106
165
PRO
CD
43.69
.
4264
165
PRO
CD
43.71
1
17693
14
PRO
CD
43.822
1
5303
48
PRO
CD
43.882
1
16884
20
PRO
CD
44.2
1
17160
29
PRO
CD
44.3
1
16141
2
PRO
CD
44.37
.
15092
83
PRO
CD
44.487
1
16248
57
PRO
CD
44.488
1