ALA CA Chemical Shift Outliers

___________________________________________________
ALA CA Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
70766
53.174
17.007
354.698
2.838


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
17914
56
ALA
CA
123.9
1
25442
5
ALA
CA
350.079
.
25442
11
ALA
CA
353.052
.
25442
33
ALA
CA
354.698
.
4232
8
ALA
CA
61.76
1
7280
36
ALA
CA
61.79
1
27631
153
ALA
CA
61.843
.
6433
64
ALA
CA
62.06
1
25761
17
ALA
CA
62.36
.
16729
315
ALA
CA
62.398
1
27631
69
ALA
CA
62.817
.
25572
130
ALA
CA
62.836
1
27631
139
ALA
CA
62.853
.
5219
260
ALA
CA
63
1
16729
91
ALA
CA
63.165
1
27631
158
ALA
CA
63.167
.
27631
149
ALA
CA
63.181
.
27631
136
ALA
CA
63.211
.
19458
132
ALA
CA
63.2116
.
27631
211
ALA
CA
63.247
.
16729
108
ALA
CA
63.315
1
4097
21
ALA
CA
63.5
1
27631
41
ALA
CA
63.532
.
16750
77
ALA
CA
63.54
1
16750
77
ALA
CA
63.55
1
16750
77
ALA
CA
63.56
1
16750
77
ALA
CA
63.56
1
16750
77
ALA
CA
63.61
1
16750
77
ALA
CA
63.62
1
27631
140
ALA
CA
63.991
.
27108
59
ALA
CA
64.201
.
27631
236
ALA
CA
64.233
.
27631
90
ALA
CA
64.64
.
27631
193
ALA
CA
64.804
.
16729
166
ALA
CA
64.997
1
6878
26
ALA
CA
65.33
.
5997
101
ALA
CA
65.516
1
16729
51
ALA
CA
65.645
1
4232
31
ALA
CA
65.77
1
4232
24
ALA
CA
65.85
1
4232
25
ALA
CA
65.87
1
4232
60
ALA
CA
66.03
1
27631
125
ALA
CA
66.053
.
27631
40
ALA
CA
66.132
.
27631
150
ALA
CA
66.348
.
4232
10
ALA
CA
66.7
1
27631
117
ALA
CA
66.815
.
27631
246
ALA
CA
66.903
.
27631
205
ALA
CA
66.934
.
26716
24
ALA
CA
67.022
1
4232
12
ALA
CA
67.1
1
27631
245
ALA
CA
67.103
.
27631
199
ALA
CA
67.178
.
4230
28
ALA
CA
67.2
.
27631
135
ALA
CA
67.28
.
27631
184
ALA
CA
67.762
.
27631
24
ALA
CA
68.494
.
4232
1
ALA
CA
68.71
1
17495
25
ALA
CA
70.189
1
4232
20
ALA
CA
71.14
1
4232
8
ALA
CA
72.76
1
4232
12
ALA
CA
78.1
1
15091
123
ALA
CA
78.326
1
16318
24
ALA
CA
84.84
1
4232
90
ALA
CA
99
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
11037
62
ALA
CA
17.007
1
11035
62
ALA
CA
17.053
1
6803
18
ALA
CA
17.294
1
26557
140
ALA
CA
20.1
.
11037
66
ALA
CA
20.565
1
11035
66
ALA
CA
20.598
1
18951
7
ALA
CA
26.375
1
18951
44
ALA
CA
26.718
1
18951
31
ALA
CA
27.985
1
18951
25
ALA
CA
28.655
1
18951
34
ALA
CA
29.705
1
15874
51
ALA
CA
33.07
1
15873
51
ALA
CA
33.07
1
15874
41
ALA
CA
35.451
1
15873
41
ALA
CA
35.451
1
15874
63
ALA
CA
35.71
1
15873
63
ALA
CA
35.71
1
17495
26
ALA
CA
36.367
1
15873
13
ALA
CA
36.717
1
15874
13
ALA
CA
36.717
1
15873
54
ALA
CA
36.779
1
15874
54
ALA
CA
36.779
1
19063
99
ALA
CA
39.922
.
18333
206
ALA
CA
40.1961
1
18321
206
ALA
CA
40.1961
1
5592
9
ALA
CA
40.67
1
19063
46
ALA
CA
41.235
.
25453
26
ALA
CA
41.722
1
19063
93
ALA
CA
42.064
.
27752
2
ALA
CA
42.8
1
5263
34
ALA
CA
42.817
.
19616
203
ALA
CA
42.855
1
4431
81
ALA
CA
43
1
19063
36
ALA
CA
43.723
.
19063
53
ALA
CA
44
.
19063
71
ALA
CA
44.069
.
4901
109
ALA
CA
44.22
1
19063
74
ALA
CA
44.414
.
26793
67
ALA
CA
44.6
1