Statistics Calculated for All Chemical Shifts from Atoms in the 4 Common DNA Nucleotides
Compound ID | Atom Name | Number of Shifts | Minimum Shift | Maximum Shift | Average Shift | Standard Deviation | Shift Outliers | Distribution Histogram | DA | H1' | 1914 | 4.19 | 8.50 | 6.045 | 0.317 | 32 | |
H2 | 1613 | 2.601 | 8.975 | 7.583 | 0.668 | 24 | |
H2' | 1845 | 0.839 | 7.194 | 2.607 | 0.385 | 56 | |
H2'' | 1829 | -0.129 | 6.89 | 2.752 | 0.354 | 33 | |
H3' | 1786 | 2.469 | 6.040 | 4.924 | 0.201 | 23 | |
H4' | 1329 | 2.057 | 9.13 | 4.284 | 0.429 | 52 | |
H5' | 778 | 2.72 | 5.95 | 4.021 | 0.313 | 16 | |
H5'' | 716 | 2.631 | 8.41 | 4.005 | 0.389 | 7 | |
H61 | 205 | 2.557 | 13.40 | 7.052 | 1.192 | 4 | |
H62 | 193 | 5.307 | 12.90 | 6.995 | 1.156 | 5 | |
H8 | 1909 | 2.35 | 9.1 | 8.044 | 0.659 | 24 | |
C1' | 216 | 80.482 | 91.903 | 84.646 | 1.603 | 1 | |
C2 | 290 | 150.82200 | 159.328 | 154.404 | 1.348 | 2 | |
C2' | 145 | 36.228 | 67.967 | 41.178 | 4.650 | 4 | |
C3' | 137 | 71.993 | 83.26 | 77.911 | 1.927 | 1 | |
C4 | 2 | 150.3 | 150.6 | 150.450 | 0.212 | | |
C4' | 108 | 82.300 | 91.33 | 86.253 | 1.868 | | |
C5 | 2 | 119.8 | 119.9 | 119.850 | 0.071 | | |
C5' | 58 | 47.77 | 70.96 | 66.720 | 3.297 | 1 | |
C6 | 2 | 157.0 | 157.4 | 157.200 | 0.283 | | |
C8 | 377 | 135.571 | 143.806 | 141.176 | 1.306 | 4 | |
N1 | 3 | 223.4 | 227 | 225.200 | 1.800 | | |
N3 | 3 | 214.5 | 216.4 | 215.733 | 1.069 | | |
N6 | 9 | 77.4 | 81.7 | 80.222 | 1.285 | | |
N7 | 2 | 233.5 | 234.1 | 233.800 | 0.424 | | |
N9 | 1 | 170.2 | 170.2 | 170.200 | | | |
P | 439 | -45.291 | 35.48 | -2.073 | 4.423 | 6 | |
DC | H1' | 2155 | 2.165 | 7.103 | 5.772 | 0.569 | 46 | |
H2' | 2090 | -29.45 | 6.934 | 2.065 | 1.116 | 8 | |
H2'' | 2064 | -20.82 | 8.481 | 2.370 | 0.848 | 8 | |
H3 | 4 | 15.305 | 15.575 | 15.482 | 0.123 | | |
H3' | 1970 | -7.37 | 8.615 | 4.739 | 0.516 | 17 | |
H3+ | 1 | 15.294 | 15.294 | 15.294 | | | |
H4' | 1407 | -38.59 | 28.54 | 4.153 | 1.954 | 4 | |
H41 | 1014 | -0.26 | 12.08 | 7.689 | 1.053 | 7 | |
H42 | 988 | -0.26 | 10.830 | 7.328 | 0.975 | 8 | |
H5 | 2144 | -6.22 | 8.253 | 5.471 | 0.734 | 54 | |
H5' | 661 | -18.35 | 11.19 | 4.109 | 1.505 | 8 | |
H5'' | 569 | -41.21 | 15.96 | 3.967 | 2.860 | 4 | |
H6 | 2173 | -14.72 | 8.53 | 7.390 | 0.772 | 4 | |
C1' | 207 | 77.90 | 89.586 | 86.578 | 1.818 | 2 | |
C2 | 2 | 158.8 | 159.2 | 159.000 | 0.283 | | |
C2' | 130 | 30.62 | 69.672 | 40.436 | 3.037 | 2 | |
C3' | 141 | 66.41 | 80.554 | 76.340 | 2.604 | 2 | |
C4 | 2 | 167.8 | 168.0 | 167.900 | 0.141 | | |
C4' | 91 | 77.80 | 88.449 | 85.238 | 2.251 | 2 | |
C5 | 162 | 66.821 | 99.9 | 97.723 | 3.335 | 4 | |
C5' | 47 | 59.30 | 71.72 | 65.931 | 2.583 | | |
C6 | 315 | 133.73 | 148.81 | 142.755 | 1.519 | 4 | |
N1 | 1 | 150.7 | 150.7 | 150.700 | | | |
N3 | 1 | 196.3 | 196.3 | 196.300 | | | |
N4 | 17 | 95.1 | 100.405 | 98.282 | 1.291 | | |
P | 669 | -14.20 | 52.721 | -1.520 | 5.331 | 7 | |
DG | H1 | 2734 | -2.91 | 13.94 | 11.690 | 1.540 | 52 | |
H1' | 3912 | 2.525 | 12.453 | 5.906 | 0.378 | 26 | |
H2' | 3805 | 0.63 | 8.23 | 2.648 | 0.361 | 58 | |
H2'' | 3761 | 0.612 | 11.50 | 2.699 | 0.348 | 52 | |
H21 | 553 | -26.86 | 18.44 | 7.673 | 2.471 | 10 | |
H22 | 491 | -26.86 | 18.44 | 6.778 | 2.620 | 2 | |
H3' | 3695 | 0.00 | 13.239 | 4.950 | 0.495 | 13 | |
H4' | 2645 | 0.00 | 13.263 | 4.413 | 0.761 | 21 | |
H5' | 1562 | 0.00 | 5.79 | 4.124 | 0.277 | 18 | |
H5'' | 1398 | 0.00 | 6.17 | 4.104 | 0.297 | 17 | |
H8 | 3925 | 6.07 | 9.31 | 7.775 | 0.276 | 48 | |
C1' | 294 | 74.9 | 91.82 | 84.529 | 2.006 | 5 | |
C2 | 2 | 156.5 | 156.7 | 156.600 | 0.141 | | |
C2' | 199 | 32.445 | 71.799 | 42.553 | 8.257 | 11 | |
C3' | 203 | 67.72 | 81.407 | 77.388 | 2.454 | 2 | |
C4 | 2 | 153.1 | 154.0 | 153.550 | 0.636 | | |
C4' | 158 | 75.274 | 90.64 | 86.318 | 1.930 | 2 | |
C5 | 56 | 116.532 | 119.735 | 117.804 | 0.979 | | |
C5' | 108 | 58.50 | 71.42 | 66.946 | 1.934 | 1 | |
C6 | 2 | 161.0 | 161.4 | 161.200 | 0.283 | | |
C8 | 880 | 116.831 | 142.928 | 138.111 | 2.870 | 11 | |
N1 | 88 | 142.411 | 147.7 | 144.947 | 1.763 | | |
N2 | 5 | 75.1 | 76.1 | 75.520 | 0.377 | | |
N7 | 4 | 236.9 | 238.3 | 237.275 | 0.685 | | |
N9 | 1 | 168.5 | 168.5 | 168.500 | | | |
P | 779 | -20.919 | 47.102 | -1.571 | 5.317 | 13 | |
DT | H1' | 2315 | 1.654 | 6.875 | 5.897 | 0.471 | 24 | |
H2' | 2257 | 0.504 | 6.206 | 2.117 | 0.436 | 42 | |
H2'' | 2220 | 0.78 | 4.874 | 2.372 | 0.336 | 43 | |
H3 | 857 | 2.123 | 14.53 | 12.915 | 1.738 | 30 | |
H3' | 2144 | 3.79 | 14.11 | 4.781 | 0.390 | 3 | |
H4' | 1512 | 1.995 | 14.15 | 4.134 | 0.511 | 26 | |
H5' | 941 | 2.541 | 14.197 | 4.122 | 1.270 | 14 | |
H5'' | 851 | 0.98 | 4.61 | 3.962 | 0.320 | 19 | |
H6 | 2339 | 1.61 | 9.427 | 7.353 | 0.319 | 14 | |
M7 | 2128 | 0.18 | 7.525 | 1.594 | 0.355 | 10 | |
C1' | 302 | 80.60 | 92.218 | 86.283 | 1.832 | 3 | |
C2 | 2 | 152.9 | 153.4 | 153.150 | 0.354 | | |
C2' | 226 | 34.38 | 67.586 | 39.981 | 2.172 | 1 | |
C3' | 223 | 69.437 | 80.1 | 77.015 | 2.037 | 1 | |
C4 | 2 | 168.5 | 169.1 | 168.800 | 0.424 | | |
C4' | 112 | 78.8 | 89.313 | 85.381 | 2.130 | 1 | |
C5 | 12 | 14.30 | 113.6 | 30.920 | 38.527 | | |
C5' | 61 | 59.4 | 68.77 | 66.285 | 1.850 | 1 | |
C6 | 491 | 135.016 | 143.6 | 139.028 | 1.212 | 6 | |
C7 | 107 | 11.047 | 91.72300 | 15.690 | 12.974 | 3 | |
N1 | 1 | 142.9 | 142.9 | 142.900 | | | |
N3 | 48 | 156.4 | 160.84 | 159.249 | 0.711 | 1 | |
P | 444 | -5.65 | 47.785 | -1.206 | 6.191 | 10 | |