RefDB statistics
1. The number of proteins and
their associated ranges of referencing errors for 13C and 15N
chemical shifts.
2. Number and type of assignment related errors
3. Averaged 13CA chemical shift values categorized according to
secondary structural assignment
4. Averaged 13CB chemical shift values categorized according to
secondary structural assignment
5. Averaged 13CO chemical shift values categorized according to
secondary structural assignment
6. Averaged 15N chemical shift values categorized according to
secondary structural assignment
7. Averaged 1HA chemical shift values categorized according to
secondary structural assignment
8. Averaged 1HN chemical shift values categorized according to
secondary structural assignment
9. The list of BMRB file that used to generate the tables 3-8.
Table 1. The number of proteins and their associated ranges of referencing errors for 13C and 15N chemical shifts. Referencing errors of less than 1 ppm for 15N shifts are not considered significant.
|
l3Ca |
l3Cb |
13CO |
15N |
|
|
0.5~1.0 |
18 |
39 |
16 |
(93) |
|
1.0~1.5 |
18 |
10 |
7 |
47 |
|
1.5~2.0 |
18 |
17 |
11 |
24 |
|
>2.0 |
10 |
13 |
6 |
22 |
|
|
|
|
|
|
|
Total |
64 |
79 |
40 |
93 |
Table 2. Number and type of assignment-related errors (459 proteins).
|
Type of error |
l3Ca |
l3Cb |
13CO |
15N |
1HN |
1Ha |
|
Mis-assignment |
31 |
27 |
194 |
30 |
5 |
N/A |
|
Labelling/Typographical |
2 |
1 |
N/A |
1 |
N/A |
2 |
|
Struct difference |
N/A |
N/A |
N/A |
4 |
5 |
171 |
|
Switches |
2 |
2 |
N/A |
2 |
2 |
N/A |
|
Switch/Typographical |
2 |
5 |
N/A |
N/A |
N/A |
3 |
|
All categories |
37 |
35 |
194 |
37 |
12 |
176 |
|
|
|
|
|
|
|
|
|
Total assignments |
32104 |
25526 |
20036 |
34915 |
40414 |
35829 |
Table 3. Averaged 13Ca chemical shift values (in ppm) categorized according to secondary structural assignment (the standard deviation is given in parentheses).
|
Residue type |
Coil |
Helix |
Beta strands |
Average |
||||
|
Ala |
52.84 |
(1.64) |
54.83 |
(1.05) |
51.53 |
(1.48) |
53.44 |
(1.91) |
|
Cys(ox) |
55.60 |
(2.58) |
58.00 |
(2.54) |
54.99 |
(2.00) |
56.02 |
(2.67) |
|
Cys(red) |
57.53 |
(3.05) |
61.31 |
(3.50) |
56.88 |
(2.02) |
58.40 |
(3.32) |
|
Asp |
54.18 |
(1.60) |
56.70 |
(1.61) |
53.87 |
(1.64) |
54.90 |
(2.01) |
|
Glu |
56.87 |
(1.82) |
59.11 |
(1.16) |
55.52 |
(1.67) |
57.66 |
(2.09) |
|
Phe |
57.98 |
(2.02) |
60.81 |
(1.90) |
56.65 |
(1.59) |
58.43 |
(2.57) |
|
Gly |
45.51 |
(1.05) |
46.91 |
(1.10) |
45.22 |
(1.17) |
45.63 |
(1.18) |
|
His |
55.86 |
(1.96) |
59.04 |
(1.74) |
55.09 |
(1.78) |
56.65 |
(2.44) |
|
Ile |
61.03 |
(1.90) |
64.57 |
(1.74) |
60.05 |
(1.57) |
61.89 |
(2.65) |
|
Lys |
56.59 |
(1.78) |
58.93 |
(1.44) |
55.40 |
(1.34) |
57.12 |
(2.11) |
|
Leu |
54.92 |
(1.70) |
57.52 |
(1.23) |
54.08 |
(1.31) |
55.78 |
(2.06) |
|
Met |
55.67 |
(1.54) |
58.09 |
(1.81) |
54.58 |
(1.24) |
56.58 |
(2.20) |
|
Asn |
53.23 |
(1.51) |
55.45 |
(1.42) |
52.74 |
(1.47) |
53.69 |
(1.82) |
|
Pro |
63.47 |
(1.26) |
65.49 |
(1.08) |
62.64 |
(1.03) |
63.61 |
(1.46) |
|
Gln |
56.12 |
(1.72) |
58.47 |
(1.19) |
54.83 |
(1.41) |
56.77 |
(2.05) |
|
Arg |
56.42 |
(1.94) |
58.93 |
(1.55) |
55.14 |
(1.64) |
57.11 |
(2.29) |
|
Ser |
58.38 |
(1.69) |
60.88 |
(1.61) |
57.54 |
(1.40) |
58.74 |
(2.01) |
|
Thr |
61.64 |
(2.07) |
65.61 |
(2.39) |
61.06 |
(1.59) |
62.31 |
(2.65) |
|
Val |
62.06 |
(2.16) |
66.16 |
(1.55) |
60.83 |
(1.64) |
62.82 |
(2.90) |
|
Trp |
57.78 |
(1.71) |
60.01 |
(1.77) |
56.41 |
(1.87) |
58.05 |
(2.34) |
|
Tyr |
57.97 |
(2.17) |
60.98 |
(1.76) |
56.83 |
(1.71) |
58.21 |
(2.52) |
|
|
|
|
|
|
|
|
|
|
|
Total number of chemical shifts |
|
8466 |
|
8003 |
|
7055 |
|
24900 |
Table 4. Averaged 13Cb chemical shift values (in ppm) categorized according to secondary structural assignment (the standard deviation is given in parentheses).
|
Residue type |
Coil |
Helix |
Beta strands |
Average |
||||
|
Ala |
19.06 |
(1.26) |
18.26 |
(0.88) |
21.14 |
(2.05) |
19.22 |
(1.78) |
|
Cys(ox) |
40.97 |
(3.19) |
39.44 |
(2.86) |
43.90 |
(4.18) |
41.62 |
(3.95) |
|
Cys(red) |
29.35 |
(2.52) |
27.75 |
(2.07) |
30.16 |
(1.97) |
29.14 |
(2.33) |
|
Asp |
40.85 |
(1.32) |
40.51 |
(1.33) |
42.30 |
(1.62) |
41.03 |
(1.50) |
|
Glu |
30.20 |
(1.55) |
29.37 |
(0.99) |
32.01 |
(1.98) |
30.19 |
(1.74) |
|
Phe |
39.45 |
(1.98) |
38.78 |
(1.31) |
41.54 |
(1.74) |
40.08 |
(2.09) |
|
Gly |
N/A |
(N/A) |
N/A |
(N/A) |
N/A |
(N/A) |
N/A |
(N/A) |
|
His |
29.97 |
(2.42) |
29.54 |
(1.46) |
31.85 |
(2.22) |
30.29 |
(2.23) |
|
Ile |
38.65 |
(1.69) |
37.60 |
(1.15) |
39.86 |
(1.98) |
38.81 |
(1.93) |
|
Lys |
32.79 |
(1.67) |
32.27 |
(0.88) |
34.63 |
(1.78) |
33.09 |
(1.72) |
|
Leu |
42.38 |
(1.64) |
41.65 |
(1.05) |
43.79 |
(2.00) |
42.52 |
(1.80) |
|
Met |
33.36 |
(2.26) |
32.27 |
(1.66) |
35.05 |
(2.29) |
33.25 |
(2.28) |
|
Asn |
38.55 |
(1.41) |
38.61 |
(1.31) |
40.12 |
(2.07) |
38.93 |
(1.66) |
|
Pro |
31.94 |
(0.95) |
31.46 |
(0.95) |
32.27 |
(1.20) |
31.94 |
(1.02) |
|
Gln |
29.14 |
(1.69) |
28.51 |
(0.92) |
31.28 |
(1.93) |
29.39 |
(1.80) |
|
Arg |
30.66 |
(1.67) |
30.14 |
(1.14) |
32.19 |
(1.80) |
30.83 |
(1.68) |
|
Ser |
64.03 |
(1.27) |
63.08 |
(1.12) |
65.16 |
(1.51) |
64.15 |
(1.50) |
|
Thr |
70.12 |
(1.33) |
68.88 |
(1.17) |
70.75 |
(1.51) |
70.07 |
(1.54) |
|
Val |
32.71 |
(1.37) |
31.49 |
(0.72) |
33.91 |
(1.61) |
32.87 |
(1.68) |
|
Trp |
29.67 |
(1.74) |
29.30 |
(1.40) |
31.50 |
(1.70) |
30.23 |
(1.88) |
|
Tyr |
38.95 |
(1.84) |
38.25 |
(1.11) |
40.97 |
(1.85) |
39.71 |
(2.02) |
|
|
|
|
|
|
|
|
|
|
|
Total number of chemical shifts |
|
6115 |
|
6313 |
|
5870 |
|
19309 |
Table 5. Averaged 13CO chemical shift values (in ppm) categorized according to secondary structural assignment (the standard deviation is given in parentheses).
|
Residue type |
Coil |
Helix |
Beta strands |
Average |
||||
|
Ala |
177.67 |
(1.57) |
179.40 |
(1.32) |
176.09 |
(1.51) |
178.16 |
(1.99) |
|
Cys |
174.93 |
(1.89) |
176.16 |
(1.64) |
173.57 |
(1.64) |
174.76 |
(2.01) |
|
Asp |
176.31 |
(1.34) |
178.02 |
(1.33) |
175.54 |
(1.57) |
176.69 |
(1.66) |
|
Glu |
176.43 |
(1.36) |
178.61 |
(1.21) |
175.35 |
(1.40) |
177.25 |
(1.87) |
|
Phe |
175.59 |
(1.60) |
177.13 |
(1.38) |
174.25 |
(1.63) |
175.65 |
(1.99) |
|
Gly |
173.89 |
(1.42) |
175.51 |
(1.23) |
172.55 |
(1.58) |
173.97 |
(1.63) |
|
His |
174.83 |
(1.72) |
176.98 |
(1.29) |
174.17 |
(1.54) |
175.34 |
(1.94) |
|
Ile |
175.57 |
(1.67) |
177.72 |
(1.29) |
174.86 |
(1.39) |
176.05 |
(1.90) |
|
Lys |
176.34 |
(1.43) |
178.40 |
(1.46) |
175.31 |
(1.29) |
176.85 |
(1.89) |
|
Leu |
176.89 |
(1.71) |
178.53 |
(1.30) |
175.67 |
(1.47) |
177.26 |
(1.91) |
|
Met |
175.35 |
(1.89) |
177.95 |
(1.12) |
174.83 |
(1.40) |
176.67 |
(2.00) |
|
Asn |
175.08 |
(1.51) |
176.91 |
(1.55) |
174.64 |
(1.65) |
175.47 |
(1.78) |
|
Pro |
176.89 |
(1.34) |
178.34 |
(1.45) |
176.18 |
(1.40) |
177.01 |
(1.53) |
|
Gln |
175.90 |
(1.52) |
177.97 |
(1.29) |
174.88 |
(1.38) |
176.58 |
(1.87) |
|
Arg |
176.02 |
(1.69) |
178.26 |
(1.43) |
175.14 |
(1.36) |
176.79 |
(1.98) |
|
Ser |
174.49 |
(1.31) |
175.94 |
(1.39) |
173.55 |
(1.50) |
174.65 |
(1.66) |
|
Thr |
174.70 |
(1.47) |
175.92 |
(1.15) |
173.66 |
(1.50) |
174.62 |
(1.65) |
|
Val |
175.66 |
(1.47) |
177.65 |
(1.38) |
174.80 |
(1.39) |
175.91 |
(1.87) |
|
Trp |
176.15 |
(1.14) |
178.05 |
(1.57) |
175.41 |
(1.66) |
176.60 |
(1.87) |
|
Tyr |
175.39 |
(1.67) |
177.36 |
(1.40) |
174.54 |
(1.45) |
175.54 |
(1.89) |
|
|
|
|
|
|
|
|
|
|
|
Total number of chemical shifts |
|
5258 |
|
5445 |
|
4560 |
|
16216 |
Table 6. Averaged 15N amide chemical shift values (in ppm) categorized according to secondary structural assignment (the standard deviation is given in parentheses).
|
Residue type |
Coil |
Helix |
Beta strands |
Average |
||||
|
Ala |
123.61 |
(3.77) |
121.44 |
(2.37) |
124.47 |
(4.39) |
122.83 |
(4.04) |
|
Cys |
117.96 |
(3.88) |
117.68 |
(3.33) |
121.04 |
(4.53) |
119.16 |
(4.33) |
|
Asp |
119.95 |
(4.41) |
119.22 |
(2.69) |
122.17 |
(4.40) |
120.22 |
(4.07) |
|
Glu |
120.43 |
(4.05) |
119.04 |
(2.82) |
122.09 |
(3.95) |
120.23 |
(3.67) |
|
Phe |
119.67 |
(4.65) |
119.16 |
(3.33) |
121.08 |
(4.45) |
120.12 |
(4.23) |
|
Gly |
109.13 |
(3.91) |
107.51 |
(2.69) |
109.32 |
(3.94) |
108.98 |
(3.73) |
|
His |
118.72 |
(4.59) |
117.95 |
(2.63) |
120.49 |
(4.51) |
119.09 |
(4.09) |
|
Ile |
120.87 |
(5.31) |
119.71 |
(2.88) |
122.85 |
(4.63) |
121.37 |
(4.46) |
|
Lys |
120.45 |
(4.08) |
119.20 |
(2.64) |
122.21 |
(4.32) |
120.52 |
(3.85) |
|
Leu |
121.48 |
(4.27) |
119.61 |
(2.73) |
124.05 |
(4.26) |
121.55 |
(4.13) |
|
Met |
119.66 |
(3.95) |
118.18 |
(2.75) |
121.66 |
(4.02) |
119.48 |
(3.66) |
|
Asn |
118.22 |
(4.71) |
117.30 |
(2.85) |
121.58 |
(4.35) |
118.83 |
(4.46) |
|
Pro |
N/A |
(N/A) |
N/A |
(N/A) |
N/A |
(N/A) |
N/A |
(N/A) |
|
Gln |
119.49 |
(4.11) |
118.45 |
(2.84) |
121.08 |
(4.13) |
119.54 |
(3.73) |
|
Arg |
120.42 |
(4.33) |
118.90 |
(2.83) |
122.31 |
(4.25) |
120.35 |
(3.96) |
|
Ser |
115.55 |
(3.95) |
114.87 |
(2.99) |
116.89 |
(4.02) |
115.89 |
(3.81) |
|
Thr |
113.36 |
(4.98) |
114.60 |
(3.99) |
116.46 |
(5.00) |
114.94 |
(4.94) |
|
Val |
119.77 |
(5.45) |
119.19 |
(3.59) |
121.90 |
(5.05) |
120.62 |
(4.85) |
|
Trp |
120.16 |
(5.30) |
119.84 |
(3.11) |
122.09 |
(5.15) |
120.90 |
(4.65) |
|
Tyr |
119.52 |
(5.10) |
119.17 |
(2.91) |
121.43 |
(4.78) |
120.36 |
(4.55) |
|
|
|
|
|
|
|
|
|
|
|
Total number of chemical shifts |
|
8920 |
|
8498 |
|
8089 |
|
26909 |
Table 7. Averaged 1Ha chemical shift values (in ppm) categorized according to secondary structural assignment (the standard deviation is given in parentheses).
|
Residue type |
Coil |
Helix |
Beta strands |
Average |
||||
|
Ala |
4.26 |
(0.33) |
4.03 |
(0.33) |
4.77 |
(0.55) |
4.29 |
(0.49) |
|
Cys |
4.65 |
(0.39) |
4.15 |
(0.67) |
5.15 |
(0.51) |
4.79 |
(0.64) |
|
Asp |
4.60 |
(0.28) |
4.43 |
(0.22) |
4.94 |
(0.40) |
4.62 |
(0.34) |
|
Glu |
4.28 |
(0.33) |
4.01 |
(0.24) |
4.78 |
(0.49) |
4.28 |
(0.45) |
|
Phe |
4.54 |
(0.47) |
4.16 |
(0.46) |
5.09 |
(0.46) |
4.67 |
(0.61) |
|
Gly |
3.96 |
(0.35) |
3.81 |
(0.38) |
4.20 |
(0.60) |
3.98 |
(0.41) |
|
His |
4.53 |
(0.50) |
4.33 |
(0.34) |
5.06 |
(0.48) |
4.64 |
(0.52) |
|
Ile |
4.15 |
(0.38) |
3.67 |
(0.33) |
4.68 |
(0.48) |
4.23 |
(0.60) |
|
Lys |
4.26 |
(0.41) |
3.99 |
(0.30) |
4.69 |
(0.51) |
4.29 |
(0.49) |
|
Leu |
4.36 |
(0.37) |
4.00 |
(0.34) |
4.82 |
(0.46) |
4.37 |
(0.52) |
|
Met |
4.38 |
(0.41) |
4.07 |
(0.34) |
4.96 |
(0.47) |
4.40 |
(0.53) |
|
Asn |
4.66 |
(0.36) |
4.48 |
(0.22) |
5.06 |
(0.49) |
4.71 |
(0.42) |
|
Pro |
4.37 |
(0.35) |
4.22 |
(0.29) |
4.60 |
(0.50) |
4.40 |
(0.39) |
|
Gln |
4.26 |
(0.34) |
3.99 |
(0.28) |
4.80 |
(0.49) |
4.30 |
(0.48) |
|
Arg |
4.24 |
(0.43) |
3.99 |
(0.32) |
4.74 |
(0.50) |
4.29 |
(0.50) |
|
Ser |
4.47 |
(0.35) |
4.25 |
(0.25) |
4.91 |
(0.48) |
4.56 |
(0.45) |
|
Thr |
4.45 |
(0.36) |
4.00 |
(0.34) |
4.86 |
(0.46) |
4.53 |
(0.51) |
|
Val |
4.12 |
(0.41) |
3.58 |
(0.36) |
4.60 |
(0.48) |
4.20 |
(0.61) |
|
Trp |
4.55 |
(0.48) |
4.38 |
(0.37) |
5.19 |
(0.50) |
4.79 |
(0.58) |
|
Tyr |
4.52 |
(0.44) |
4.09 |
(0.39) |
5.10 |
(0.54) |
4.70 |
(0.63) |
|
|
|
|
|
|
|
|
|
|
|
Total number of chemical shifts |
|
9637 |
|
7312 |
|
7956 |
|
26294 |
Table 8. Averaged 1HN chemical shift values (in ppm) categorized according to secondary structural assignment (the standard deviation is given in parentheses).
|
Residue type |
Coil |
Helix |
Beta strands |
Average |
||||
|
Ala |
8.15 |
(0.72) |
8.08 |
(0.52) |
8.44 |
(0.76) |
8.20 |
(0.66) |
|
Cys |
8.25 |
(0.71) |
8.20 |
(0.69) |
8.80 |
(0.64) |
8.49 |
(0.73 |
|
Asp |
8.36 |
(0.62) |
8.18 |
(0.56) |
8.51 |
(0.61) |
8.33 |
(0.60) |
|
Glu |
8.37 |
(0.68) |
8.22 |
(0.62) |
8.53 |
(0.62) |
8.34 |
(0.64) |
|
Phe |
8.17 |
(0.83) |
8.18 |
(0.62) |
8.75 |
(0.72) |
8.42 |
(0.77) |
|
Gly |
8.33 |
(0.78) |
8.29 |
(0.67) |
8.34 |
(0.86) |
8.33 |
(0.76) |
|
His |
8.21 |
(0.79) |
8.10 |
(0.56) |
8.62 |
(0.74) |
8.30 |
(0.73) |
|
Ile |
7.98 |
(0.84) |
8.02 |
(0.52) |
8.68 |
(0.70) |
8.30 |
(0.75) |
|
Lys |
8.23 |
(0.72) |
7.99 |
(0.56) |
8.48 |
(0.68) |
8.21 |
(0.68) |
|
Leu |
8.08 |
(0.76) |
8.05 |
(0.54) |
8.60 |
(0.71) |
8.24 |
(0.70) |
|
Met |
8.18 |
(0.65) |
8.09 |
(0.58) |
8.64 |
(0.67) |
8.27 |
(0.65) |
|
Asn |
8.40 |
(0.78) |
8.22 |
(0.58) |
8.60 |
(0.64) |
8.40 |
(0.71) |
|
Pro |
N/A |
(N/A) |
N/A |
(N/A) |
N/A |
(N/A) |
N/A |
(N/A) |
|
Gln |
8.23 |
(0.65) |
8.04 |
(0.55) |
8.48 |
(0.66) |
8.22 |
(0.62) |
|
Arg |
8.25 |
(0.67) |
8.07 |
(0.55) |
8.56 |
(0.64) |
8.26 |
(0.64) |
|
Ser |
8.23 |
(0.65) |
8.14 |
(0.56) |
8.50 |
(0.67) |
8.29 |
(0.65) |
|
Thr |
8.16 |
(0.69) |
8.04 |
(0.51) |
8.51 |
(0.61) |
8.28 |
(0.65) |
|
Val |
8.04 |
(0.65) |
8.02 |
(0.65) |
8.62 |
(0.69) |
8.31 |
(0.72) |
|
Trp |
7.92 |
(0.89) |
8.12 |
(0.74) |
8.59 |
(0.83) |
8.28 |
(0.86) |
|
Tyr |
8.06 |
(0.77) |
8.07 |
(0.62) |
8.68 |
(0.76) |
8.37 |
(0.79) |
|
|
|
|
|
|
|
|
|
|
|
Total number of chemical shifts |
|
10615 |
|
9261 |
|
9331 |
|
30745 |
Table 9. The list of BMRB file that used to generate the tables 3-8.
Download all the chemical shifts in shifty format: goodRefDB-H.db , goodRefDB-C.db, goodRefDB-N.db
Click here to see the list.