Statistics Calculated for Selected 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' | 1389 | 4.843 | 6.846 | 6.076 | 0.260 | 49 | |
H2 | 1160 | 6.226 | 8.975 | 7.647 | 0.374 | 34 | |
H2' | 1345 | 0.839 | 3.404 | 2.583 | 0.309 | 63 | |
H2'' | 1338 | 0.575 | 3.784 | 2.753 | 0.247 | 45 | |
H3' | 1304 | 4.00 | 6.040 | 4.946 | 0.164 | 46 | |
H4' | 940 | 2.057 | 5.200 | 4.316 | 0.316 | 60 | |
H5' | 536 | 2.72 | 5.690 | 4.031 | 0.276 | 19 | |
H5'' | 494 | 2.631 | 4.613 | 3.990 | 0.291 | 22 | |
H61 | 136 | 5.533 | 13.40 | 7.172 | 1.131 | 4 | |
H62 | 133 | 5.307 | 12.90 | 6.906 | 1.219 | 5 | |
H8 | 1383 | 6.95 | 9.1 | 8.123 | 0.243 | 67 | |
C1' | 162 | 81.734 | 91.903 | 85.072 | 1.136 | 14 | |
C2 | 209 | 150.82200 | 159.328 | 154.657 | 1.200 | 9 | |
C2' | 126 | 36.228 | 42.934 | 40.253 | 1.169 | 7 | |
C3' | 97 | 71.993 | 80.2 | 78.437 | 1.254 | 15 | |
C4 | 2 | 150.3 | 150.6 | 150.450 | 0.212 | | |
C4' | 66 | 84.097 | 88.707 | 86.708 | 1.176 | 13 | |
C5 | 2 | 119.8 | 119.9 | 119.850 | 0.071 | | |
C5' | 42 | 47.77 | 69.708 | 66.463 | 3.589 | 1 | |
C6 | 2 | 157.0 | 157.4 | 157.200 | 0.283 | | |
C8 | 278 | 136.457 | 143.806 | 141.277 | 1.218 | 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 | 376 | -5.47 | 3.761 | -1.916 | 1.814 | 11 | |
DC | H1' | 1686 | 4.850 | 7.103 | 5.863 | 0.295 | 65 | |
H2' | 1647 | 0.099 | 3.15 | 2.032 | 0.270 | 83 | |
H2'' | 1621 | 0.632 | 3.468 | 2.358 | 0.210 | 85 | |
H3 | 4 | 15.305 | 15.575 | 15.482 | 0.123 | | |
H3' | 1536 | 2.770 | 5.78 | 4.759 | 0.171 | 63 | |
H3+ | 1 | 15.294 | 15.294 | 15.294 | | | |
H4' | 1053 | 2.084 | 4.84 | 4.142 | 0.257 | 65 | |
H41 | 794 | 4.918 | 12.08 | 7.819 | 0.862 | 10 | |
H42 | 768 | 5.71 | 10.830 | 7.367 | 0.925 | 12 | |
H5 | 1670 | 1.72 | 8.253 | 5.570 | 0.393 | 67 | |
H5' | 501 | 2.57 | 4.655 | 4.013 | 0.273 | 45 | |
H5'' | 434 | 2.335 | 4.52 | 3.994 | 0.290 | 30 | |
H6 | 1695 | 5.60 | 8.53 | 7.460 | 0.270 | 73 | |
C1' | 166 | 77.90 | 89.586 | 86.938 | 1.516 | 8 | |
C2 | 2 | 158.8 | 159.2 | 159.000 | 0.283 | | |
C2' | 122 | 30.62 | 44.189 | 40.182 | 1.617 | 3 | |
C3' | 105 | 70.48 | 80.554 | 77.172 | 1.890 | 7 | |
C4 | 2 | 167.8 | 168.0 | 167.900 | 0.141 | | |
C4' | 68 | 77.80 | 88.449 | 85.728 | 2.043 | 2 | |
C5 | 126 | 86.986 | 99.9 | 98.545 | 1.261 | 6 | |
C5' | 39 | 59.30 | 68.4 | 65.703 | 2.395 | | |
C6 | 240 | 138.897 | 148.81 | 142.944 | 1.215 | 7 | |
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 | 586 | -9.983 | 3.623 | -2.070 | 1.996 | 16 | |
DG | H1 | 2017 | 5.8817 | 13.94 | 11.915 | 0.859 | 54 | |
H1' | 2951 | 4.1 | 6.725 | 5.913 | 0.290 | 78 | |
H2' | 2902 | 0.63 | 4.321 | 2.623 | 0.268 | 165 | |
H2'' | 2867 | 0.612 | 5.256 | 2.685 | 0.228 | 95 | |
H21 | 385 | 3.95 | 11.039 | 8.204 | 1.526 | 19 | |
H22 | 335 | 3.95 | 10.10 | 7.119 | 1.292 | 51 | |
H3' | 2801 | 3.824 | 6.085 | 4.937 | 0.164 | 90 | |
H4' | 1980 | 2.820 | 5.200 | 4.358 | 0.195 | 68 | |
H5' | 1199 | 2.733 | 5.553 | 4.132 | 0.227 | 23 | |
H5'' | 1051 | 1.937 | 4.730 | 4.107 | 0.241 | 19 | |
H8 | 2959 | 6.07 | 9.250 | 7.789 | 0.269 | 54 | |
C1' | 217 | 74.9 | 91.068 | 84.771 | 1.795 | 6 | |
C2 | 2 | 156.5 | 156.7 | 156.600 | 0.141 | | |
C2' | 165 | 32.445 | 44.77 | 39.998 | 1.898 | 26 | |
C3' | 141 | 67.72 | 81.407 | 78.005 | 2.059 | 11 | |
C4 | 2 | 153.1 | 154.0 | 153.550 | 0.636 | | |
C4' | 105 | 75.274 | 89.4 | 86.583 | 2.027 | 2 | |
C5 | 56 | 116.532 | 119.735 | 117.804 | 0.979 | | |
C5' | 79 | 58.50 | 70.051 | 67.107 | 1.859 | 1 | |
C6 | 2 | 161.0 | 161.4 | 161.200 | 0.283 | | |
C8 | 657 | 116.831 | 142.928 | 138.037 | 3.124 | 11 | |
N1 | 72 | 142.411 | 147.7 | 145.171 | 1.720 | | |
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 | 670 | -6.659 | 3.992 | -2.226 | 1.966 | 35 | |
DT | H1' | 1748 | 4.197 | 6.875 | 5.947 | 0.302 | 45 | |
H2' | 1711 | 0.504 | 3.301 | 2.086 | 0.298 | 69 | |
H2'' | 1680 | 0.78 | 4.874 | 2.357 | 0.268 | 63 | |
H3 | 662 | 2.123 | 14.499 | 13.083 | 1.302 | 30 | |
H3' | 1612 | 3.829 | 5.889 | 4.775 | 0.187 | 40 | |
H4' | 1062 | 2.092 | 4.980 | 4.150 | 0.289 | 46 | |
H5' | 665 | 2.541 | 4.521 | 3.976 | 0.325 | 30 | |
H5'' | 612 | 2.536 | 4.61 | 3.966 | 0.314 | 20 | |
H6 | 1771 | 6.04 | 9.427 | 7.360 | 0.285 | 24 | |
M7 | 1568 | 0.42 | 2.726 | 1.583 | 0.262 | 25 | |
C1' | 252 | 80.60 | 92.218 | 86.646 | 1.507 | 16 | |
C2 | 2 | 152.9 | 153.4 | 153.150 | 0.354 | | |
C2' | 210 | 34.38 | 42.958 | 39.863 | 1.178 | 6 | |
C3' | 186 | 69.437 | 80.1 | 77.315 | 1.923 | 1 | |
C4 | 2 | 168.5 | 169.1 | 168.800 | 0.424 | | |
C4' | 73 | 78.8 | 89.313 | 85.852 | 1.781 | 1 | |
C5 | 12 | 14.30 | 113.6 | 30.920 | 38.527 | | |
C5' | 49 | 59.4 | 68.77 | 66.495 | 1.770 | 1 | |
C6 | 413 | 135.016 | 143.6 | 139.092 | 1.093 | 14 | |
C7 | 74 | 11.047 | 91.72300 | 17.012 | 15.421 | 3 | |
N1 | 1 | 142.9 | 142.9 | 142.900 | | | |
N3 | 41 | 158.4 | 160.84 | 159.294 | 0.611 | 1 | |
P | 375 | -5.65 | 1.453 | -2.149 | 1.883 | 10 | |