2K0V Morphological Parameter Mean SD Min 25% 50% 75% Max 11.10 tbend 16.61 10.70 0.60 8.72 14.28 21.53 52.55 -0.03 shear -0.06 0.30 -1.01 -0.25 -0.06 0.15 0.86 -0.21 stretch 0.02 0.12 -0.40 -0.05 0.01 0.09 0.89 0.00 stagger 0.08 0.40 -1.25 -0.18 0.08 0.34 1.54 -0.10 buckle -3.08 11.48 -35.21 -10.85 -3.60 4.90 28.47 -0.60 propel -11.52 8.97 -40.00 -17.72 -11.89 -5.63 23.00 -1.00 opening 2.18 4.90 -14.89 -0.82 1.87 4.96 27.39 -0.77 xdisp -1.96 0.96 -4.86 -2.65 -1.98 -1.33 1.59 -0.07 ydisp 0.06 0.66 -2.30 -0.38 0.06 0.49 2.10 4.60 inclin 8.30 6.42 -7.80 4.35 8.06 11.62 45.31 -3.80 tip -0.93 5.27 -36.27 -4.24 -0.85 2.26 15.16 2.50 ax-bend 1.97 1.34 0.02 1.06 1.69 2.53 9.30 0.08 shift 0.08 0.74 -2.03 -0.43 0.09 0.62 2.90 -0.21 slide -0.60 0.80 -2.85 -1.16 -0.62 -0.09 3.19 3.21 rise 3.33 0.34 2.35 3.11 3.33 3.53 4.52 0.40 tilt 0.67 4.48 -13.24 -2.42 0.29 3.65 18.52 1.40 roll 3.78 6.20 -16.47 -0.60 3.52 8.07 26.89 34.70 twist 31.07 8.84 -33.62 28.03 31.68 35.76 49.85 3.22 h-ris 3.23 0.36 1.99 2.98 3.23 3.45 4.77 35.00 h-twi 31.50 8.66 -32.17 28.45 32.15 36.30 49.91 -47.30 alphaW -69.65 12.23 -167.45 -76.33 -68.44 -61.33 -34.08 -179.60 betaW 171.05 12.69 53.74 164.44 171.28 178.50 207.66 38.10 gammaW 57.51 11.71 10.68 50.80 57.72 63.37 191.00 134.20 deltaW 114.07 20.81 63.89 95.80 116.27 130.99 169.16 172.40 epsilW -170.11 20.55 -207.39 -180.02 -173.09 -166.41 -53.01 -98.50 zetaW -94.04 31.77 -305.19 -96.18 -88.00 -80.56 -41.65 -111.00 chiW -126.29 19.21 -183.39 -140.53 -127.10 -114.39 -44.55 154.20 phaseW 118.78 38.89 1.79 93.34 122.26 145.49 357.19 32.20 ampW 38.50 6.83 15.42 34.06 38.64 43.52 55.94 -38.30 alphaC -72.38 16.15 -309.42 -78.97 -70.29 -62.95 -37.29 -175.60 betaC 170.00 16.13 58.83 163.47 170.81 179.18 222.30 30.90 gammaC 56.75 16.09 12.16 49.41 56.25 62.74 291.07 142.60 deltaC 120.27 21.59 63.57 103.19 124.86 138.67 161.37 175.50 epsilC -164.88 27.56 -205.05 -179.32 -172.25 -164.15 -59.33 -105.80 zetaC -101.85 39.55 -279.14 -101.16 -89.97 -81.97 -50.18 -107.00 chiC -120.02 22.11 -174.82 -136.00 -119.26 -105.49 -21.79 168.20 phaseC 129.77 38.66 4.69 101.85 133.88 155.72 307.24 34.80 ampC 38.67 7.18 12.01 33.85 39.12 43.88 56.39 7.41 minw 6.97 1.65 0.00 5.90 7.18 8.05 11.60 4.52 mind 4.16 0.91 0.00 3.67 4.24 4.72 6.64 10.22 majw 10.06 5.55 0.00 9.98 12.13 13.56 19.27 5.08 majd 4.58 3.32 -1.50 1.54 5.31 7.45 10.89

Table 1: Sequence-averaged morphological parameters for B-DNA using the uncorrelated snap shots from five MD simulations (total length of MD run is 100 ns). 2K0V numbers refer to the NMR data. The 2K0V numbers highlighted in green are within Mean ± SD values from the MD run. SD is the standard deviation. Min and Max are the minimum and maximum values obtained for that parameter from the MD run. 25%, Median (50%) and 75% are the respective percentiles between Min and Max. tbend is total bend. Ax-bend is a re-rendering of the total bend using the local base-step data. Helical-Rise and Helical-Twist correspond to the translation and rotation of successive base pairs along and around the helical axis. Backbone angles are presented separately for “W” (platinated strand) and “C” (complementary strand). Under Morphological Parameter column, min and maj refer to minor and major grooves and w and d stand for width and depth.