============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 2 1.000 -79.900 -41.476 16.216 -99.200 -91.000 TYR 18 0.840 -64.128 -53.308 2.512 -99.200 -91.000 HIS 30 0.900 -52.351 -42.713 29.628 -99.200 -91.000 TYR 37 0.840 -75.695 -37.401 24.324 -99.200 -91.000 TYR 41 0.840 -62.217 -45.126 15.558 -99.200 -91.000 HIS 50 0.900 -61.313 -27.947 20.409 -99.200 -91.000 PHE 54 1.000 -56.474 -28.878 12.996 -99.200 -91.000 TYR 59 0.840 -51.656 -18.625 12.887 -99.200 -91.000 TYR 66 0.840 -45.628 -19.537 -2.684 -99.200 -91.000 HIS 72 0.900 -51.426 -31.008 1.502 -99.200 -91.000 HIS 101 0.900 -51.679 -36.475 7.194 -99.200 -91.000 HIS 105 0.900 -44.397 -32.556 7.667 -99.200 -91.000 PHE 108 1.000 -38.549 -21.682 8.653 -99.200 -91.000 HIS 110 0.900 -42.230 -30.331 0.622 -99.200 -91.000 HIS 114 0.900 -32.221 -33.220 3.981 -99.200 -91.000 HIS 122 0.900 -27.084 -35.579 19.258 -99.200 -91.000 PHE 125 1.000 -38.576 -33.688 13.188 -99.200 -91.000 HIS 127 0.900 -44.208 -36.682 8.102 -99.200 -91.000 HIS 137 0.900 -43.118 -37.436 26.546 -99.200 -91.000 TYR 142 0.840 -57.742 -34.265 27.463 -99.200 -91.000 PHE 145 1.000 -54.947 -38.334 29.580 -99.200 -91.000 TYR 152 0.840 -53.477 -50.519 18.021 -99.200 -91.000 HIS 160 0.900 -50.048 -41.655 7.484 -99.200 -91.000 TYR 180 0.840 -47.491 -32.490 -0.685 -99.200 -91.000 HIS 183 0.900 -55.626 -28.345 -3.726 -99.200 -91.000 PHE 189 1.000 -50.234 -23.341 -14.209 -99.200 -91.000 HIS 195 0.900 -43.901 -18.954 -17.051 -99.200 -91.000 TYR 226 0.840 -57.126 -39.403 -14.238 -99.200 -91.000 PHE 227 1.000 -54.404 -37.896 -10.190 -99.200 -91.000 HIS 236 0.900 -65.354 -52.642 -6.064 -99.200 -91.000 HIS 253 0.900 -54.392 -59.104 1.530 -99.200 -91.000 PHE 274 1.000 -45.032 -29.511 -15.117 -99.200 -91.000 PHE 278 1.000 -44.455 -25.026 -6.299 -99.200 -91.000 TYR 279 0.840 -42.296 -29.416 -4.580 -99.200 -91.000 HIS 281 0.900 -39.064 -20.382 -10.556 -99.200 -91.000 PHE 299 1.000 -29.682 -29.175 16.645 -99.200 -91.000 TYR 302 0.840 -33.152 -21.515 20.687 -99.200 -91.000 TYR 305 0.840 -23.573 -19.942 23.277 -99.200 -91.000 TYR 329 0.840 -38.431 -23.360 22.033 -99.200 -91.000 PHE 336 1.000 -41.716 -18.117 19.066 -99.200 -91.000 TYR 341 0.840 -31.661 -16.706 11.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dqbB1 ARG 2 HA 0.12 -0.06 0.18 -0.75 4.34 3.83 2dqbB1 ARG 2 HB2 0.07 -0.03 0.09 -0.04 1.90 2.00 2dqbB1 ARG 2 HB3 0.24 -0.01 -0.09 -0.04 1.80 1.90 2dqbB1 ARG 2 HG2 0.04 0.01 0.01 -0.04 1.67 1.68 2dqbB1 ARG 2 HG3 0.04 0.01 0.03 -0.04 1.67 1.71 2dqbB1 ARG 2 HD2 0.14 -0.01 -0.01 -0.04 3.22 3.29 2dqbB1 ARG 2 HD3 0.05 0.02 0.00 -0.04 3.22 3.25 2dqbB1 PHE 3 H 0.43 0.12 0.08 -0.55 8.34 8.41 2dqbB1 PHE 3 HA 0.06 0.05 0.69 -0.75 4.62 4.67 2dqbB1 PHE 3 HB2 0.05 0.00 0.20 -0.04 3.15 3.37 2dqbB1 PHE 3 HB3 0.05 -0.03 0.04 -0.04 3.06 3.08 2dqbB1 PHE 3 HD2 0.02 -0.04 -0.01 -0.04 7.28 7.21 2dqbB1 PHE 3 HE2 0.01 0.01 -0.03 -0.04 7.38 7.34 2dqbB1 PHE 3 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2dqbB1 SER 4 H 0.06 0.15 0.22 -0.55 8.46 8.35 2dqbB1 SER 4 HA 0.06 0.20 0.53 -0.75 4.49 4.53 2dqbB1 SER 4 HB2 -0.09 0.03 0.17 -0.04 3.95 4.03 2dqbB1 SER 4 HB3 -0.02 0.19 0.12 -0.04 3.93 4.18 2dqbB1 ARG 5 H -0.06 0.31 0.17 -0.55 8.46 8.32 2dqbB1 ARG 5 HA 0.03 0.06 0.14 -0.75 4.34 3.82 2dqbB1 ARG 5 HB2 -0.01 0.30 -0.01 -0.04 1.90 2.13 2dqbB1 ARG 5 HB3 -0.05 0.06 0.14 -0.04 1.80 1.91 2dqbB1 ARG 5 HG2 -0.03 -0.04 -0.37 -0.04 1.67 1.19 2dqbB1 ARG 5 HG3 -0.03 -0.05 -0.07 -0.04 1.67 1.48 2dqbB1 ARG 5 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2dqbB1 ARG 5 HD3 -0.04 0.08 -0.02 -0.04 3.22 3.20 2dqbB1 GLU 6 H -0.02 0.12 -0.14 -0.55 8.60 8.01 2dqbB1 GLU 6 HA -0.01 0.09 0.36 -0.75 4.29 3.98 2dqbB1 GLU 6 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 2dqbB1 GLU 6 HB3 -0.01 0.07 0.01 -0.04 1.99 2.01 2dqbB1 GLU 6 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.27 2dqbB1 GLU 6 HG3 -0.03 0.07 0.03 -0.04 2.34 2.37 2dqbB1 ALA 7 H 0.02 0.03 -0.31 -0.55 8.40 7.60 2dqbB1 ALA 7 HA 0.03 0.09 0.44 -0.75 4.34 4.14 2dqbB1 ALA 7 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 2dqbB1 LEU 8 H 0.12 0.73 -0.12 -0.55 8.37 8.56 2dqbB1 LEU 8 HA 0.11 0.00 0.33 -0.75 4.35 4.04 2dqbB1 LEU 8 HB2 0.06 0.14 0.08 -0.04 1.64 1.88 2dqbB1 LEU 8 HB3 0.04 -0.13 -0.04 -0.04 1.64 1.47 2dqbB1 LEU 8 HG 0.03 -0.07 0.03 -0.04 1.64 1.60 2dqbB1 LEU 8 HD13 0.21 0.06 -0.10 -0.04 0.93 1.05 2dqbB1 LEU 8 HD23 0.08 -0.04 -0.05 -0.04 0.89 0.83 2dqbB1 LEU 9 H 0.02 0.57 -0.31 -0.55 8.37 8.10 2dqbB1 LEU 9 HA -0.00 -0.13 0.40 -0.75 4.35 3.86 2dqbB1 LEU 9 HB2 -0.01 0.18 0.14 -0.04 1.64 1.91 2dqbB1 LEU 9 HB3 -0.02 -0.09 0.05 -0.04 1.64 1.53 2dqbB1 LEU 9 HG -0.01 0.58 0.09 -0.04 1.64 2.25 2dqbB1 LEU 9 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2dqbB1 LEU 9 HD23 -0.06 -0.08 -0.02 -0.04 0.89 0.68 2dqbB1 GLU 10 H 0.02 0.51 -0.11 -0.55 8.60 8.48 2dqbB1 GLU 10 HA 0.01 0.02 0.49 -0.75 4.29 4.05 2dqbB1 GLU 10 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 2dqbB1 GLU 10 HB3 0.03 0.09 0.19 -0.04 1.99 2.25 2dqbB1 GLU 10 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.28 2dqbB1 GLU 10 HG3 0.02 0.01 -0.26 -0.04 2.34 2.07 2dqbB1 LEU 11 H 0.06 0.51 -0.03 -0.55 8.37 8.37 2dqbB1 LEU 11 HA 0.04 0.05 0.39 -0.75 4.35 4.08 2dqbB1 LEU 11 HB2 0.05 0.01 0.16 -0.04 1.64 1.83 2dqbB1 LEU 11 HB3 0.04 -0.00 0.00 -0.04 1.64 1.64 2dqbB1 LEU 11 HG 0.16 0.09 -0.03 -0.04 1.64 1.82 2dqbB1 LEU 11 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.01 2dqbB1 LEU 11 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.93 2dqbB1 GLU 12 H 0.02 0.55 -0.03 -0.55 8.60 8.60 2dqbB1 GLU 12 HA 0.01 -0.02 0.37 -0.75 4.29 3.89 2dqbB1 GLU 12 HB2 0.02 0.12 0.19 -0.04 2.09 2.37 2dqbB1 GLU 12 HB3 0.01 0.11 0.19 -0.04 1.99 2.26 2dqbB1 GLU 12 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 2dqbB1 GLU 12 HG3 0.03 -0.02 0.09 -0.04 2.34 2.40 2dqbB1 ALA 13 H 0.01 0.43 -0.30 -0.55 8.40 8.00 2dqbB1 ALA 13 HA -0.00 -0.11 0.34 -0.75 4.34 3.81 2dqbB1 ALA 13 HB3 0.00 0.09 0.19 -0.04 1.41 1.64 2dqbB1 SER 14 H 0.00 0.40 -0.03 -0.55 8.46 8.29 2dqbB1 SER 14 HA -0.01 0.17 0.82 -0.75 4.49 4.71 2dqbB1 SER 14 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.01 2dqbB1 SER 14 HB3 -0.00 -0.07 0.08 -0.04 3.93 3.89 2dqbB1 ARG 15 H -0.00 0.44 -0.08 -0.55 8.46 8.27 2dqbB1 ARG 15 HA -0.01 0.11 0.76 -0.75 4.34 4.44 2dqbB1 ARG 15 HB2 -0.01 -0.08 0.05 -0.04 1.90 1.82 2dqbB1 ARG 15 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 2dqbB1 ARG 15 HG2 0.00 -0.02 0.01 -0.04 1.67 1.61 2dqbB1 ARG 15 HG3 -0.01 0.08 -0.07 -0.04 1.67 1.63 2dqbB1 ARG 15 HD2 -0.00 -0.13 -0.04 -0.04 3.22 3.01 2dqbB1 ARG 15 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 2dqbB1 LEU 16 H -0.02 0.41 0.07 -0.55 8.37 8.27 2dqbB1 LEU 16 HA -0.05 0.07 0.59 -0.75 4.35 4.21 2dqbB1 LEU 16 HB2 -0.03 0.04 -0.02 -0.04 1.64 1.58 2dqbB1 LEU 16 HB3 -0.05 0.05 0.14 -0.04 1.64 1.74 2dqbB1 LEU 16 HG -0.00 0.04 0.07 -0.04 1.64 1.70 2dqbB1 LEU 16 HD13 0.03 -0.10 -0.07 -0.04 0.93 0.74 2dqbB1 LEU 16 HD23 -0.00 -0.01 -0.23 -0.04 0.89 0.61 2dqbB1 ALA 17 H -0.17 0.48 0.29 -0.55 8.40 8.45 2dqbB1 ALA 17 HA -0.23 0.16 0.50 -0.75 4.34 4.02 2dqbB1 ALA 17 HB3 -0.81 -0.01 0.07 -0.04 1.41 0.62 2dqbB1 PRO 18 HA -0.08 0.14 0.46 -0.51 4.44 4.45 2dqbB1 PRO 18 HB2 -0.01 0.19 0.00 -0.04 2.28 2.41 2dqbB1 PRO 18 HB3 -0.04 0.04 0.15 -0.04 2.02 2.13 2dqbB1 PRO 18 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.03 2dqbB1 PRO 18 HG3 -0.02 0.07 0.11 -0.04 2.03 2.16 2dqbB1 PRO 18 HD2 -0.28 0.09 0.22 -0.04 3.68 3.66 2dqbB1 PRO 18 HD3 -0.12 0.19 0.20 -0.04 3.65 3.89 2dqbB1 TYR 19 H -0.46 0.22 -0.33 -0.55 8.29 7.17 2dqbB1 TYR 19 HA -0.00 -0.17 0.13 -0.75 4.56 3.76 2dqbB1 TYR 19 HB2 -0.02 -0.08 -0.06 -0.04 3.06 2.86 2dqbB1 TYR 19 HB3 -0.02 0.15 -0.28 -0.04 2.98 2.79 2dqbB1 TYR 19 HD2 -0.01 0.01 -0.30 -0.04 7.15 6.82 2dqbB1 TYR 19 HE2 0.02 0.01 -0.09 -0.04 6.85 6.74 2dqbB1 ALA 20 H -0.14 0.53 -0.85 -0.55 8.40 7.40 2dqbB1 ALA 20 HA 0.11 -0.03 0.73 -0.75 4.34 4.40 2dqbB1 ALA 20 HB3 -0.05 0.03 0.04 -0.04 1.41 1.40 2dqbB1 GLN 21 H 0.06 -0.04 0.19 -0.55 8.47 8.13 2dqbB1 GLN 21 HA 0.06 0.12 0.59 -0.75 4.36 4.38 2dqbB1 GLN 21 HB2 0.05 0.01 0.10 -0.04 2.15 2.27 2dqbB1 GLN 21 HB3 0.05 -0.11 0.16 -0.04 2.02 2.08 2dqbB1 GLN 21 HG2 0.10 -0.06 -0.10 -0.04 2.40 2.29 2dqbB1 GLN 21 HG3 0.25 -0.01 -0.46 -0.04 2.39 2.12 2dqbB1 GLN 21 HE21 0.07 0.12 -0.16 -0.04 6.97 6.96 2dqbB1 GLN 21 HE22 0.14 0.15 -0.18 -0.04 7.69 7.76 2dqbB1 LYS 22 H 0.06 0.23 0.20 -0.55 8.42 8.35 2dqbB1 LYS 22 HA 0.07 0.18 0.92 -0.75 4.32 4.73 2dqbB1 LYS 22 HB2 0.02 0.06 0.18 -0.04 1.87 2.10 2dqbB1 LYS 22 HB3 0.01 -0.14 0.07 -0.04 1.79 1.69 2dqbB1 LYS 22 HG2 0.00 0.11 0.03 -0.04 1.46 1.56 2dqbB1 LYS 22 HG3 0.01 -0.05 -0.11 -0.04 1.46 1.27 2dqbB1 LYS 22 HD2 -0.01 0.14 -0.20 -0.04 1.69 1.58 2dqbB1 LYS 22 HD3 0.02 -0.25 -0.76 -0.04 1.68 0.66 2dqbB1 LYS 22 HE2 0.01 -0.18 0.10 -0.04 2.99 2.87 2dqbB1 LYS 22 HE3 -0.01 0.02 0.04 -0.04 2.99 3.01 2dqbB1 ALA 23 H 0.04 0.23 0.15 -0.55 8.40 8.27 2dqbB1 ALA 23 HA -0.29 0.02 0.40 -0.75 4.34 3.72 2dqbB1 ALA 23 HB3 -0.35 0.01 0.15 -0.04 1.41 1.18 2dqbB1 ARG 24 H -0.03 0.06 -0.43 -0.55 8.46 7.50 2dqbB1 ARG 24 HA -0.05 0.10 0.42 -0.75 4.34 4.05 2dqbB1 ARG 24 HB2 -0.02 0.04 0.09 -0.04 1.90 1.96 2dqbB1 ARG 24 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.78 2dqbB1 ARG 24 HG2 -0.01 -0.05 -0.15 -0.04 1.67 1.42 2dqbB1 ARG 24 HG3 -0.01 0.05 -0.25 -0.04 1.67 1.42 2dqbB1 ARG 24 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 2dqbB1 ARG 24 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.19 2dqbB1 ASP 25 H -0.00 0.48 -0.27 -0.55 8.40 8.06 2dqbB1 ASP 25 HA -0.02 0.23 0.78 -0.75 4.63 4.88 2dqbB1 ASP 25 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 2dqbB1 ASP 25 HB3 -0.00 0.01 0.16 -0.04 2.70 2.82 2dqbB1 THR 26 H -0.02 0.28 -0.29 -0.55 8.28 7.70 2dqbB1 THR 26 HA 0.07 -0.07 0.37 -0.75 4.39 3.99 2dqbB1 THR 26 HB -0.07 0.02 0.21 -0.04 4.32 4.44 2dqbB1 THR 26 HG23 -0.05 0.05 -0.02 -0.04 1.22 1.16 2dqbB1 ARG 27 H 0.01 -0.01 0.21 -0.55 8.46 8.12 2dqbB1 ARG 27 HA -0.07 0.22 0.66 -0.75 4.34 4.40 2dqbB1 ARG 27 HB2 -0.22 -0.13 0.12 -0.04 1.90 1.63 2dqbB1 ARG 27 HB3 -0.13 0.08 0.13 -0.04 1.80 1.84 2dqbB1 ARG 27 HG2 -0.20 0.07 0.05 -0.04 1.67 1.55 2dqbB1 ARG 27 HG3 -0.32 -0.06 0.03 -0.04 1.67 1.28 2dqbB1 ARG 27 HD2 -1.14 0.00 0.01 -0.04 3.22 2.06 2dqbB1 ARG 27 HD3 -0.36 0.04 0.01 -0.04 3.22 2.88 2dqbB1 GLY 28 H 0.04 -0.22 -0.29 -0.55 8.43 7.41 2dqbB1 GLY 28 HA2 0.01 -0.04 0.24 -0.51 4.01 3.70 2dqbB1 GLY 28 HA3 -0.00 0.26 0.41 -0.51 4.01 4.16 2dqbB1 ARG 29 H -0.02 0.18 0.08 -0.55 8.46 8.15 2dqbB1 ARG 29 HA -0.02 0.20 0.69 -0.75 4.34 4.45 2dqbB1 ARG 29 HB2 -0.07 0.16 -0.04 -0.04 1.90 1.91 2dqbB1 ARG 29 HB3 -0.09 -0.00 -0.09 -0.04 1.80 1.58 2dqbB1 ARG 29 HG2 -0.01 -0.07 -0.50 -0.04 1.67 1.04 2dqbB1 ARG 29 HG3 -0.02 -0.23 -0.14 -0.04 1.67 1.24 2dqbB1 ARG 29 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 2dqbB1 ARG 29 HD3 -0.06 0.42 0.03 -0.04 3.22 3.57 2dqbB1 ALA 30 H -0.12 0.13 0.09 -0.55 8.40 7.96 2dqbB1 ALA 30 HA -0.16 0.08 0.36 -0.75 4.34 3.86 2dqbB1 ALA 30 HB3 -0.34 0.00 0.10 -0.04 1.41 1.13 2dqbB1 HIS 31 H -0.23 0.00 -0.16 -0.55 8.41 7.49 2dqbB1 HIS 31 HA -0.08 0.24 0.90 -0.75 4.63 4.93 2dqbB1 HIS 31 HB2 -0.53 -0.03 -0.07 -0.04 3.26 2.58 2dqbB1 HIS 31 HB3 -0.14 0.10 -0.04 -0.04 3.20 3.08 2dqbB1 HIS 31 HD2 -0.00 0.03 -0.02 -0.04 6.97 6.93 2dqbB1 HIS 31 HE1 -0.05 0.09 0.04 -0.04 7.75 7.79 2dqbB1 PRO 32 HA 0.00 -0.02 0.38 -0.51 4.44 4.30 2dqbB1 PRO 32 HB2 0.03 -0.00 -0.03 -0.04 2.28 2.23 2dqbB1 PRO 32 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2dqbB1 PRO 32 HG2 0.08 0.03 0.09 -0.04 2.03 2.19 2dqbB1 PRO 32 HG3 0.05 0.02 0.08 -0.04 2.03 2.14 2dqbB1 PRO 32 HD2 0.11 0.08 0.22 -0.04 3.68 4.05 2dqbB1 PRO 32 HD3 0.02 0.17 0.20 -0.04 3.65 4.00 2dqbB1 GLU 33 H 0.01 0.18 0.14 -0.55 8.60 8.39 2dqbB1 GLU 33 HA 0.07 0.14 0.64 -0.75 4.29 4.39 2dqbB1 GLU 33 HB2 -0.01 0.16 -0.37 -0.04 2.09 1.82 2dqbB1 GLU 33 HB3 0.00 -0.11 -0.03 -0.04 1.99 1.81 2dqbB1 GLU 33 HG2 0.08 0.06 -0.08 -0.04 2.34 2.35 2dqbB1 GLU 33 HG3 0.14 0.03 0.01 -0.04 2.34 2.48 2dqbB1 PRO 34 HA 0.01 0.01 0.57 -0.51 4.44 4.52 2dqbB1 PRO 34 HB2 0.02 0.09 0.01 -0.04 2.28 2.36 2dqbB1 PRO 34 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 2dqbB1 PRO 34 HG2 0.04 0.01 0.04 -0.04 2.03 2.09 2dqbB1 PRO 34 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 2dqbB1 PRO 34 HD2 0.07 0.13 0.18 -0.04 3.68 4.02 2dqbB1 PRO 34 HD3 0.05 0.13 0.10 -0.04 3.65 3.88 2dqbB1 GLU 35 H -0.00 0.06 0.20 -0.55 8.60 8.31 2dqbB1 GLU 35 HA -0.00 0.02 0.42 -0.75 4.29 3.97 2dqbB1 GLU 35 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.11 2dqbB1 GLU 35 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 2dqbB1 GLU 35 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.31 2dqbB1 GLU 35 HG3 -0.02 0.07 0.10 -0.04 2.34 2.45 2dqbB1 SER 36 H 0.01 0.07 0.17 -0.55 8.46 8.17 2dqbB1 SER 36 HA -0.00 0.27 1.05 -0.75 4.49 5.06 2dqbB1 SER 36 HB2 0.04 -0.07 0.12 -0.04 3.95 4.01 2dqbB1 SER 36 HB3 0.05 0.18 -0.06 -0.04 3.93 4.05 2dqbB1 LEU 37 H 0.03 0.15 0.13 -0.55 8.37 8.14 2dqbB1 LEU 37 HA 0.09 0.08 0.32 -0.75 4.35 4.09 2dqbB1 LEU 37 HB2 0.10 0.03 -0.19 -0.04 1.64 1.54 2dqbB1 LEU 37 HB3 0.22 -0.47 0.22 -0.04 1.64 1.56 2dqbB1 LEU 37 HG 0.11 0.04 0.06 -0.04 1.64 1.80 2dqbB1 LEU 37 HD13 0.09 0.02 -0.03 -0.04 0.93 0.96 2dqbB1 LEU 37 HD23 0.22 0.02 0.03 -0.04 0.89 1.11 2dqbB1 TYR 38 H 0.37 0.16 0.08 -0.55 8.29 8.35 2dqbB1 TYR 38 HA 0.03 -0.01 0.76 -0.75 4.56 4.59 2dqbB1 TYR 38 HB2 0.04 -0.02 0.13 -0.04 3.06 3.16 2dqbB1 TYR 38 HB3 0.06 0.35 0.25 -0.04 2.98 3.60 2dqbB1 TYR 38 HD2 0.04 -0.01 -0.18 -0.04 7.15 6.96 2dqbB1 TYR 38 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 2dqbB1 ARG 39 H 0.07 0.36 -0.22 -0.55 8.46 8.12 2dqbB1 ARG 39 HA 0.07 0.18 0.96 -0.75 4.34 4.79 2dqbB1 ARG 39 HB2 0.05 0.08 -0.08 -0.04 1.90 1.91 2dqbB1 ARG 39 HB3 0.05 -0.07 -0.04 -0.04 1.80 1.71 2dqbB1 ARG 39 HG2 0.08 0.07 -0.15 -0.04 1.67 1.63 2dqbB1 ARG 39 HG3 0.11 -0.20 -0.13 -0.04 1.67 1.42 2dqbB1 ARG 39 HD2 0.06 0.00 -0.20 -0.04 3.22 3.04 2dqbB1 ARG 39 HD3 0.07 0.06 -0.09 -0.04 3.22 3.22 2dqbB1 THR 40 H 0.02 0.08 0.18 -0.55 8.28 8.01 2dqbB1 THR 40 HA -0.04 0.26 0.62 -0.75 4.39 4.47 2dqbB1 THR 40 HB -0.11 0.01 0.14 -0.04 4.32 4.32 2dqbB1 THR 40 HG23 0.00 0.06 0.01 -0.04 1.22 1.25 2dqbB1 PRO 41 HA -0.05 0.17 0.41 -0.51 4.44 4.47 2dqbB1 PRO 41 HB2 -0.50 -0.09 0.13 -0.04 2.28 1.79 2dqbB1 PRO 41 HB3 -0.12 0.07 0.10 -0.04 2.02 2.04 2dqbB1 PRO 41 HG2 -0.17 0.17 0.12 -0.04 2.03 2.11 2dqbB1 PRO 41 HG3 -0.09 0.13 0.10 -0.04 2.03 2.13 2dqbB1 PRO 41 HD2 -0.24 0.01 0.21 -0.04 3.68 3.62 2dqbB1 PRO 41 HD3 -0.10 0.24 0.21 -0.04 3.65 3.96 2dqbB1 TYR 42 H -0.33 0.08 -0.23 -0.55 8.29 7.26 2dqbB1 TYR 42 HA 0.01 0.13 0.46 -0.75 4.56 4.42 2dqbB1 TYR 42 HB2 0.01 -0.04 -0.05 -0.04 3.06 2.94 2dqbB1 TYR 42 HB3 0.01 0.10 -0.24 -0.04 2.98 2.81 2dqbB1 TYR 42 HD2 0.02 0.01 -0.09 -0.04 7.15 7.04 2dqbB1 TYR 42 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.70 2dqbB1 GLN 43 H 0.06 0.07 -0.19 -0.55 8.47 7.88 2dqbB1 GLN 43 HA 0.06 0.09 0.40 -0.75 4.36 4.16 2dqbB1 GLN 43 HB2 0.04 -0.16 0.19 -0.04 2.15 2.18 2dqbB1 GLN 43 HB3 0.04 0.09 0.08 -0.04 2.02 2.19 2dqbB1 GLN 43 HG2 0.04 0.08 -0.02 -0.04 2.40 2.46 2dqbB1 GLN 43 HG3 0.03 0.02 0.07 -0.04 2.39 2.47 2dqbB1 GLN 43 HE21 0.03 0.09 0.04 -0.04 6.97 7.09 2dqbB1 GLN 43 HE22 0.02 0.04 0.01 -0.04 7.69 7.71 2dqbB1 LYS 44 H 0.05 0.43 -0.28 -0.55 8.42 8.07 2dqbB1 LYS 44 HA 0.07 0.05 0.34 -0.75 4.32 4.03 2dqbB1 LYS 44 HB2 0.04 -0.03 -0.04 -0.04 1.87 1.81 2dqbB1 LYS 44 HB3 0.04 0.15 0.10 -0.04 1.79 2.04 2dqbB1 LYS 44 HG2 0.06 0.05 -0.23 -0.04 1.46 1.29 2dqbB1 LYS 44 HG3 0.08 -0.02 -0.04 -0.04 1.46 1.44 2dqbB1 LYS 44 HD2 0.04 -0.07 -0.06 -0.04 1.69 1.56 2dqbB1 LYS 44 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2dqbB1 LYS 44 HE2 0.03 0.09 -0.07 -0.04 2.99 3.00 2dqbB1 LYS 44 HE3 0.09 -0.01 -0.07 -0.04 2.99 2.96 2dqbB1 ASP 45 H 0.08 0.33 -0.15 -0.55 8.40 8.11 2dqbB1 ASP 45 HA 0.06 0.08 0.38 -0.75 4.63 4.39 2dqbB1 ASP 45 HB2 0.13 0.03 0.22 -0.04 2.71 3.05 2dqbB1 ASP 45 HB3 0.07 0.03 0.00 -0.04 2.70 2.75 2dqbB1 ARG 46 H 0.06 0.56 -0.19 -0.55 8.46 8.34 2dqbB1 ARG 46 HA -0.02 0.02 0.37 -0.75 4.34 3.96 2dqbB1 ARG 46 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 2dqbB1 ARG 46 HB3 0.02 0.19 0.19 -0.04 1.80 2.16 2dqbB1 ARG 46 HG2 -0.04 0.02 -0.11 -0.04 1.67 1.49 2dqbB1 ARG 46 HG3 -0.07 0.02 -0.05 -0.04 1.67 1.53 2dqbB1 ARG 46 HD2 -0.02 0.03 -0.06 -0.04 3.22 3.13 2dqbB1 ARG 46 HD3 -0.01 -0.05 -0.08 -0.04 3.22 3.04 2dqbB1 ASP 47 H 0.03 0.47 -0.17 -0.55 8.40 8.18 2dqbB1 ASP 47 HA -0.04 -0.01 0.32 -0.75 4.63 4.15 2dqbB1 ASP 47 HB2 0.08 0.10 0.19 -0.04 2.71 3.04 2dqbB1 ASP 47 HB3 0.14 -0.02 -0.02 -0.04 2.70 2.76 2dqbB1 ARG 48 H 0.07 0.55 -0.13 -0.55 8.46 8.40 2dqbB1 ARG 48 HA 0.19 0.02 0.40 -0.75 4.34 4.20 2dqbB1 ARG 48 HB2 0.07 0.01 0.13 -0.04 1.90 2.07 2dqbB1 ARG 48 HB3 0.11 -0.02 -0.04 -0.04 1.80 1.82 2dqbB1 ARG 48 HG2 0.27 -0.03 -0.04 -0.04 1.67 1.84 2dqbB1 ARG 48 HG3 0.13 0.06 -0.03 -0.04 1.67 1.78 2dqbB1 ARG 48 HD2 -0.00 -0.05 -0.12 -0.04 3.22 3.00 2dqbB1 ARG 48 HD3 -0.10 0.07 -0.07 -0.04 3.22 3.08 2dqbB1 ILE 49 H 0.01 0.65 -0.03 -0.55 8.25 8.34 2dqbB1 ILE 49 HA 0.05 -0.02 0.39 -0.75 4.18 3.85 2dqbB1 ILE 49 HB -0.05 0.09 0.13 -0.04 1.89 2.02 2dqbB1 ILE 49 HG12 0.05 -0.03 0.01 -0.04 1.49 1.48 2dqbB1 ILE 49 HG13 0.03 0.06 0.07 -0.04 1.21 1.33 2dqbB1 ILE 49 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.63 2dqbB1 ILE 49 HD13 0.03 -0.04 -0.06 -0.04 0.88 0.76 2dqbB1 LEU 50 H -0.23 0.46 -0.21 -0.55 8.37 7.84 2dqbB1 LEU 50 HA -1.07 0.03 0.40 -0.75 4.35 2.96 2dqbB1 LEU 50 HB2 -0.49 0.14 0.10 -0.04 1.64 1.36 2dqbB1 LEU 50 HB3 -0.61 -0.04 -0.07 -0.04 1.64 0.88 2dqbB1 LEU 50 HG -0.40 -0.06 -0.02 -0.04 1.64 1.12 2dqbB1 LEU 50 HD13 -1.01 -0.02 -0.04 -0.04 0.93 -0.17 2dqbB1 LEU 50 HD23 -0.22 0.10 -0.08 -0.04 0.89 0.64 2dqbB1 HIS 51 H -0.08 0.35 -0.26 -0.55 8.41 7.87 2dqbB1 HIS 51 HA 0.04 0.13 0.70 -0.75 4.63 4.75 2dqbB1 HIS 51 HB2 0.04 0.08 0.09 -0.04 3.26 3.43 2dqbB1 HIS 51 HB3 0.03 -0.06 0.15 -0.04 3.20 3.27 2dqbB1 HIS 51 HD2 0.02 0.08 -0.01 -0.04 6.97 7.01 2dqbB1 HIS 51 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 2dqbB1 THR 52 H 0.10 0.32 -0.44 -0.55 8.28 7.72 2dqbB1 THR 52 HA 0.13 0.08 0.53 -0.75 4.39 4.37 2dqbB1 THR 52 HB 0.12 -0.13 0.11 -0.04 4.32 4.38 2dqbB1 THR 52 HG23 0.12 0.06 0.04 -0.04 1.22 1.40 2dqbB1 THR 53 H 0.09 0.14 0.17 -0.55 8.28 8.13 2dqbB1 THR 53 HA 0.09 0.12 0.46 -0.75 4.39 4.30 2dqbB1 THR 53 HB 0.05 -0.02 0.13 -0.04 4.32 4.43 2dqbB1 THR 53 HG23 0.02 0.03 -0.11 -0.04 1.22 1.11 2dqbB1 ALA 54 H 0.09 0.04 -0.08 -0.55 8.40 7.91 2dqbB1 ALA 54 HA 0.05 0.18 0.42 -0.75 4.34 4.23 2dqbB1 ALA 54 HB3 0.08 0.04 0.05 -0.04 1.41 1.55 2dqbB1 PHE 55 H 0.22 0.07 -0.33 -0.55 8.34 7.76 2dqbB1 PHE 55 HA 0.04 0.08 0.39 -0.75 4.62 4.37 2dqbB1 PHE 55 HB2 0.03 0.09 0.12 -0.04 3.15 3.34 2dqbB1 PHE 55 HB3 0.03 0.18 0.10 -0.04 3.06 3.33 2dqbB1 PHE 55 HD2 0.02 0.12 -0.14 -0.04 7.28 7.23 2dqbB1 PHE 55 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 2dqbB1 PHE 55 HZ -0.00 -0.07 -0.03 -0.04 7.32 7.17 2dqbB1 ARG 56 H 0.20 0.40 -0.22 -0.55 8.46 8.29 2dqbB1 ARG 56 HA 0.14 -0.03 0.40 -0.75 4.34 4.10 2dqbB1 ARG 56 HB2 0.12 0.15 0.15 -0.04 1.90 2.29 2dqbB1 ARG 56 HB3 0.16 -0.09 0.02 -0.04 1.80 1.85 2dqbB1 ARG 56 HG2 0.19 0.25 0.03 -0.04 1.67 2.10 2dqbB1 ARG 56 HG3 0.14 -0.06 0.00 -0.04 1.67 1.71 2dqbB1 ARG 56 HD2 0.23 -0.02 0.03 -0.04 3.22 3.42 2dqbB1 ARG 56 HD3 0.17 -0.00 0.02 -0.04 3.22 3.36 2dqbB1 ARG 57 H 0.05 0.49 -0.32 -0.55 8.46 8.14 2dqbB1 ARG 57 HA 0.21 -0.02 0.53 -0.75 4.34 4.30 2dqbB1 ARG 57 HB2 0.02 0.17 0.06 -0.04 1.90 2.11 2dqbB1 ARG 57 HB3 0.03 -0.05 0.03 -0.04 1.80 1.78 2dqbB1 ARG 57 HG2 0.05 -0.16 0.00 -0.04 1.67 1.52 2dqbB1 ARG 57 HG3 0.04 0.35 0.06 -0.04 1.67 2.07 2dqbB1 ARG 57 HD2 -0.02 0.11 0.03 -0.04 3.22 3.30 2dqbB1 ARG 57 HD3 -0.04 0.04 0.15 -0.04 3.22 3.33 2dqbB1 LEU 58 H -0.15 0.55 -0.37 -0.55 8.37 7.85 2dqbB1 LEU 58 HA -0.10 0.09 0.40 -0.75 4.35 3.99 2dqbB1 LEU 58 HB2 -0.48 0.12 0.11 -0.04 1.64 1.35 2dqbB1 LEU 58 HB3 -0.24 -0.23 -0.23 -0.04 1.64 0.91 2dqbB1 LEU 58 HG -0.27 0.18 0.13 -0.04 1.64 1.64 2dqbB1 LEU 58 HD13 -0.55 0.01 -0.02 -0.04 0.93 0.33 2dqbB1 LEU 58 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.69 2dqbB1 GLU 59 H -0.19 0.43 -0.25 -0.55 8.60 8.04 2dqbB1 GLU 59 HA -0.23 -0.15 0.48 -0.75 4.29 3.64 2dqbB1 GLU 59 HB2 -0.24 -0.02 0.13 -0.04 2.09 1.92 2dqbB1 GLU 59 HB3 -0.51 0.22 0.11 -0.04 1.99 1.77 2dqbB1 GLU 59 HG2 -0.87 0.02 -0.02 -0.04 2.34 1.43 2dqbB1 GLU 59 HG3 -0.31 -0.10 0.14 -0.04 2.34 2.04 2dqbB1 TYR 60 H -0.02 0.53 -0.53 -0.55 8.29 7.73 2dqbB1 TYR 60 HA -0.02 0.15 0.92 -0.75 4.56 4.86 2dqbB1 TYR 60 HB2 -0.02 0.14 0.17 -0.04 3.06 3.30 2dqbB1 TYR 60 HB3 -0.01 -0.16 0.25 -0.04 2.98 3.02 2dqbB1 TYR 60 HD2 -0.00 0.06 0.03 -0.04 7.15 7.19 2dqbB1 TYR 60 HE2 0.01 0.00 -0.01 -0.04 6.85 6.82 2dqbB1 LYS 61 H -0.04 0.41 -0.15 -0.55 8.42 8.09 2dqbB1 LYS 61 HA -0.03 -0.05 0.92 -0.75 4.32 4.40 2dqbB1 LYS 61 HB2 -0.04 0.00 0.15 -0.04 1.87 1.94 2dqbB1 LYS 61 HB3 -0.04 0.06 0.00 -0.04 1.79 1.77 2dqbB1 LYS 61 HG2 -0.07 -0.12 -0.02 -0.04 1.46 1.20 2dqbB1 LYS 61 HG3 0.00 -0.00 -0.36 -0.04 1.46 1.06 2dqbB1 LYS 61 HD2 -0.01 0.02 -0.22 -0.04 1.69 1.44 2dqbB1 LYS 61 HD3 -0.01 -0.05 -0.19 -0.04 1.68 1.39 2dqbB1 LYS 61 HE2 0.00 0.07 -0.43 -0.04 2.99 2.59 2dqbB1 LYS 61 HE3 -0.07 -0.15 -0.36 -0.04 2.99 2.37 2dqbB1 THR 62 H -0.02 0.06 0.16 -0.55 8.28 7.92 2dqbB1 THR 62 HA -0.02 -0.01 0.76 -0.75 4.39 4.37 2dqbB1 THR 62 HB -0.01 0.21 0.16 -0.04 4.32 4.64 2dqbB1 THR 62 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2dqbB1 GLN 63 H -0.02 0.77 0.35 -0.55 8.47 9.02 2dqbB1 GLN 63 HA -0.08 0.05 0.64 -0.75 4.36 4.21 2dqbB1 GLN 63 HB2 -0.09 -0.00 -0.17 -0.04 2.15 1.84 2dqbB1 GLN 63 HB3 -0.07 0.02 0.08 -0.04 2.02 2.02 2dqbB1 GLN 63 HG2 -0.50 -0.04 -0.05 -0.04 2.40 1.76 2dqbB1 GLN 63 HG3 -0.23 -0.03 -0.06 -0.04 2.39 2.03 2dqbB1 GLN 63 HE21 -0.50 0.04 -0.04 -0.04 6.97 6.43 2dqbB1 GLN 63 HE22 -1.02 -0.03 -0.03 -0.04 7.69 6.56 2dqbB1 VAL 64 H -0.02 0.10 0.07 -0.55 8.24 7.84 2dqbB1 VAL 64 HA -0.45 -0.09 0.40 -0.75 4.13 3.23 2dqbB1 VAL 64 HB 0.01 0.23 0.41 -0.04 2.12 2.73 2dqbB1 VAL 64 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 2dqbB1 VAL 64 HG23 0.18 -0.04 -0.26 -0.04 0.95 0.79 2dqbB1 LEU 65 H -0.14 0.38 -0.05 -0.55 8.37 8.01 2dqbB1 LEU 65 HA -0.24 0.16 0.64 -0.75 4.35 4.16 2dqbB1 LEU 65 HB2 -0.47 0.01 -0.07 -0.04 1.64 1.07 2dqbB1 LEU 65 HB3 -0.42 0.11 -0.03 -0.04 1.64 1.26 2dqbB1 LEU 65 HG -1.76 0.03 -0.11 -0.04 1.64 -0.25 2dqbB1 LEU 65 HD13 -0.46 -0.00 -0.04 -0.04 0.93 0.39 2dqbB1 LEU 65 HD23 -0.37 -0.05 -0.10 -0.04 0.89 0.33 2dqbB1 PRO 66 HA 0.20 0.01 0.37 -0.51 4.44 4.51 2dqbB1 PRO 66 HB2 0.14 0.05 0.09 -0.04 2.28 2.51 2dqbB1 PRO 66 HB3 0.11 0.06 0.06 -0.04 2.02 2.20 2dqbB1 PRO 66 HG2 -0.07 0.02 0.07 -0.04 2.03 2.01 2dqbB1 PRO 66 HG3 -0.12 0.20 0.07 -0.04 2.03 2.13 2dqbB1 PRO 66 HD2 -0.20 0.08 0.14 -0.04 3.68 3.65 2dqbB1 PRO 66 HD3 -0.11 0.19 0.02 -0.04 3.65 3.71 2dqbB1 TYR 73 HA 0.02 -0.12 0.31 -0.75 4.56 4.01 2dqbB1 TYR 73 HB2 0.00 -0.01 6.46 -0.04 3.06 9.47 2dqbB1 TYR 73 HB3 0.01 0.05 0.09 -0.04 2.98 3.09 2dqbB1 TYR 73 HD2 0.06 -0.01 0.15 -0.04 7.15 7.31 2dqbB1 TYR 73 HE2 0.03 0.00 -0.04 -0.04 6.85 6.80 2dqbB1 ARG 74 H 0.09 0.07 0.17 -0.55 8.46 8.23 2dqbB1 ARG 74 HA 0.00 0.08 0.62 -0.75 4.34 4.29 2dqbB1 ARG 74 HB2 -0.03 -0.07 0.10 -0.04 1.90 1.85 2dqbB1 ARG 74 HB3 -0.02 0.00 0.12 -0.04 1.80 1.86 2dqbB1 ARG 74 HG2 0.03 0.02 0.12 -0.04 1.67 1.80 2dqbB1 ARG 74 HG3 0.01 0.05 -0.10 -0.04 1.67 1.59 2dqbB1 ARG 74 HD2 -0.06 -0.03 -0.06 -0.04 3.22 3.03 2dqbB1 ARG 74 HD3 0.04 0.04 -0.00 -0.04 3.22 3.25 2dqbB1 THR 75 H -0.03 0.05 0.25 -0.55 8.28 8.01 2dqbB1 THR 75 HA -0.03 0.15 0.58 -0.75 4.39 4.34 2dqbB1 THR 75 HB -0.09 0.22 0.24 -0.04 4.32 4.66 2dqbB1 THR 75 HG23 -0.06 0.06 0.07 -0.04 1.22 1.24 2dqbB1 ARG 76 H -0.06 0.99 0.44 -0.55 8.46 9.28 2dqbB1 ARG 76 HA -0.03 -0.01 0.51 -0.75 4.34 4.05 2dqbB1 ARG 76 HB2 -0.07 0.16 0.22 -0.04 1.90 2.17 2dqbB1 ARG 76 HB3 -0.06 0.01 0.05 -0.04 1.80 1.75 2dqbB1 ARG 76 HG2 -0.12 -0.15 -0.08 -0.04 1.67 1.29 2dqbB1 ARG 76 HG3 -0.07 0.13 -0.36 -0.04 1.67 1.33 2dqbB1 ARG 76 HD2 -0.03 0.08 -0.06 -0.04 3.22 3.18 2dqbB1 ARG 76 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.13 2dqbB1 LEU 77 H -0.11 0.31 -0.24 -0.55 8.37 7.78 2dqbB1 LEU 77 HA -0.20 0.18 0.38 -0.75 4.35 3.96 2dqbB1 LEU 77 HB2 -0.23 0.01 -0.26 -0.04 1.64 1.12 2dqbB1 LEU 77 HB3 -0.14 -0.05 -0.02 -0.04 1.64 1.39 2dqbB1 LEU 77 HG -0.06 -0.05 -0.25 -0.04 1.64 1.24 2dqbB1 LEU 77 HD13 -0.17 0.02 0.01 -0.04 0.93 0.76 2dqbB1 LEU 77 HD23 -0.09 0.01 0.00 -0.04 0.89 0.77 2dqbB1 THR 78 H -0.06 0.09 -0.27 -0.55 8.28 7.50 2dqbB1 THR 78 HA -0.05 0.05 0.37 -0.75 4.39 4.01 2dqbB1 THR 78 HB -0.05 0.03 0.15 -0.04 4.32 4.40 2dqbB1 THR 78 HG23 -0.12 0.01 -0.14 -0.04 1.22 0.92 2dqbB1 HIS 79 H 0.05 0.48 -0.20 -0.55 8.41 8.19 2dqbB1 HIS 79 HA -0.07 -0.01 0.39 -0.75 4.63 4.19 2dqbB1 HIS 79 HB2 -0.11 0.04 0.07 -0.04 3.26 3.21 2dqbB1 HIS 79 HB3 -0.07 0.13 0.11 -0.04 3.20 3.32 2dqbB1 HIS 79 HD2 0.07 0.09 -0.23 -0.04 6.97 6.86 2dqbB1 HIS 79 HE1 -0.37 -0.03 -0.12 -0.04 7.75 7.19 2dqbB1 THR 80 H 0.06 0.57 -0.34 -0.55 8.28 8.03 2dqbB1 THR 80 HA 0.14 0.02 0.35 -0.75 4.39 4.14 2dqbB1 THR 80 HB 0.00 0.05 0.18 -0.04 4.32 4.51 2dqbB1 THR 80 HG23 0.19 0.06 -0.06 -0.04 1.22 1.37 2dqbB1 LEU 81 H 0.01 0.54 -0.14 -0.55 8.37 8.23 2dqbB1 LEU 81 HA 0.06 0.04 0.48 -0.75 4.35 4.17 2dqbB1 LEU 81 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 2dqbB1 LEU 81 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 2dqbB1 LEU 81 HG 0.05 0.32 0.06 -0.04 1.64 2.02 2dqbB1 LEU 81 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 2dqbB1 LEU 81 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 2dqbB1 GLU 82 H -0.07 0.54 -0.20 -0.55 8.60 8.32 2dqbB1 GLU 82 HA -0.01 -0.02 0.40 -0.75 4.29 3.91 2dqbB1 GLU 82 HB2 -0.13 0.03 0.12 -0.04 2.09 2.06 2dqbB1 GLU 82 HB3 -0.15 0.17 0.17 -0.04 1.99 2.15 2dqbB1 GLU 82 HG2 0.37 0.01 -0.00 -0.04 2.34 2.68 2dqbB1 GLU 82 HG3 0.06 -0.04 -0.21 -0.04 2.34 2.11 2dqbB1 VAL 83 H -0.11 0.70 -0.12 -0.55 8.24 8.16 2dqbB1 VAL 83 HA -0.04 -0.02 0.28 -0.75 4.13 3.60 2dqbB1 VAL 83 HB 0.06 0.23 0.09 -0.04 2.12 2.45 2dqbB1 VAL 83 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.68 2dqbB1 VAL 83 HG23 -0.09 0.05 -0.01 -0.04 0.95 0.87 2dqbB1 ALA 84 H 0.02 0.51 -0.42 -0.55 8.40 7.97 2dqbB1 ALA 84 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 2dqbB1 ALA 84 HB3 0.04 0.05 0.08 -0.04 1.41 1.54 2dqbB1 GLN 85 H 0.01 0.59 -0.13 -0.55 8.47 8.39 2dqbB1 GLN 85 HA 0.01 -0.01 0.45 -0.75 4.36 4.06 2dqbB1 GLN 85 HB2 0.02 0.13 0.21 -0.04 2.15 2.46 2dqbB1 GLN 85 HB3 0.02 -0.06 -0.01 -0.04 2.02 1.93 2dqbB1 GLN 85 HG2 0.01 0.13 0.04 -0.04 2.40 2.54 2dqbB1 GLN 85 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.32 2dqbB1 GLN 85 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 2dqbB1 GLN 85 HE22 0.01 0.04 -0.04 -0.04 7.69 7.65 2dqbB1 VAL 86 H 0.01 0.74 0.00 -0.55 8.24 8.45 2dqbB1 VAL 86 HA 0.02 0.02 0.44 -0.75 4.13 3.86 2dqbB1 VAL 86 HB 0.01 0.11 0.10 -0.04 2.12 2.29 2dqbB1 VAL 86 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.89 2dqbB1 VAL 86 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 2dqbB1 SER 87 H -0.00 0.50 -0.38 -0.55 8.46 8.03 2dqbB1 SER 87 HA 0.00 0.05 0.56 -0.75 4.49 4.35 2dqbB1 SER 87 HB2 -0.02 -0.12 -0.10 -0.04 3.95 3.67 2dqbB1 SER 87 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 2dqbB1 ARG 88 H 0.00 0.68 -0.04 -0.55 8.46 8.54 2dqbB1 ARG 88 HA 0.00 -0.05 0.40 -0.75 4.34 3.94 2dqbB1 ARG 88 HB2 0.01 0.10 0.13 -0.04 1.90 2.10 2dqbB1 ARG 88 HB3 0.00 -0.09 0.04 -0.04 1.80 1.71 2dqbB1 ARG 88 HG2 0.00 -0.07 0.06 -0.04 1.67 1.61 2dqbB1 ARG 88 HG3 0.00 0.25 0.11 -0.04 1.67 1.99 2dqbB1 ARG 88 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.10 2dqbB1 ARG 88 HD3 0.01 0.04 -0.11 -0.04 3.22 3.11 2dqbB1 SER 89 H 0.01 0.46 -0.37 -0.55 8.46 8.01 2dqbB1 SER 89 HA 0.01 -0.00 0.34 -0.75 4.49 4.08 2dqbB1 SER 89 HB2 0.01 0.38 0.19 -0.04 3.95 4.50 2dqbB1 SER 89 HB3 0.02 0.06 0.08 -0.04 3.93 4.04 2dqbB1 ILE 90 H 0.01 0.46 -0.14 -0.55 8.25 8.04 2dqbB1 ILE 90 HA 0.02 0.05 0.37 -0.75 4.18 3.86 2dqbB1 ILE 90 HB 0.01 0.02 0.12 -0.04 1.89 2.00 2dqbB1 ILE 90 HG12 0.02 -0.01 0.06 -0.04 1.49 1.53 2dqbB1 ILE 90 HG13 0.02 0.32 0.19 -0.04 1.21 1.70 2dqbB1 ILE 90 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 2dqbB1 ILE 90 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.80 2dqbB1 ALA 91 H 0.01 0.64 -0.25 -0.55 8.40 8.26 2dqbB1 ALA 91 HA 0.04 -0.03 0.21 -0.75 4.34 3.80 2dqbB1 ALA 91 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.28 2dqbB1 ARG 92 H 0.01 0.62 -0.19 -0.55 8.46 8.35 2dqbB1 ARG 92 HA 0.01 0.02 0.53 -0.75 4.34 4.14 2dqbB1 ARG 92 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 2dqbB1 ARG 92 HB3 0.01 0.12 0.15 -0.04 1.80 2.03 2dqbB1 ARG 92 HG2 0.00 0.03 -0.12 -0.04 1.67 1.54 2dqbB1 ARG 92 HG3 0.00 -0.05 0.07 -0.04 1.67 1.65 2dqbB1 ARG 92 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 2dqbB1 ARG 92 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2dqbB1 ALA 93 H 0.01 0.49 -0.10 -0.55 8.40 8.26 2dqbB1 ALA 93 HA 0.00 0.02 0.39 -0.75 4.34 4.00 2dqbB1 ALA 93 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 2dqbB1 LEU 94 H 0.04 0.17 -0.88 -0.55 8.37 7.16 2dqbB1 LEU 94 HA 0.10 0.21 0.90 -0.75 4.35 4.81 2dqbB1 LEU 94 HB2 0.09 -0.05 -0.02 -0.04 1.64 1.62 2dqbB1 LEU 94 HB3 0.19 -0.09 0.05 -0.04 1.64 1.75 2dqbB1 LEU 94 HG 0.05 0.06 -0.32 -0.04 1.64 1.39 2dqbB1 LEU 94 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.75 2dqbB1 LEU 94 HD23 0.11 0.05 0.02 -0.04 0.89 1.02 2dqbB1 GLY 95 H 0.03 0.45 0.01 -0.55 8.43 8.38 2dqbB1 GLY 95 HA2 -0.00 0.07 0.43 -0.51 4.01 3.99 2dqbB1 GLY 95 HA3 -0.03 0.04 0.54 -0.51 4.01 4.05 2dqbB1 LEU 96 H 0.06 0.53 -0.07 -0.55 8.37 8.34 2dqbB1 LEU 96 HA 0.04 0.05 0.55 -0.75 4.35 4.24 2dqbB1 LEU 96 HB2 0.05 -0.00 -0.07 -0.04 1.64 1.58 2dqbB1 LEU 96 HB3 0.06 -0.22 0.05 -0.04 1.64 1.49 2dqbB1 LEU 96 HG 0.14 0.11 -0.17 -0.04 1.64 1.69 2dqbB1 LEU 96 HD13 0.06 -0.03 -0.21 -0.04 0.93 0.71 2dqbB1 LEU 96 HD23 0.30 -0.00 -0.17 -0.04 0.89 0.97 2dqbB1 ASN 97 H 0.03 -0.01 0.17 -0.55 8.53 8.18 2dqbB1 ASN 97 HA 0.04 0.16 0.55 -0.75 4.76 4.75 2dqbB1 ASN 97 HB2 0.07 0.38 0.26 -0.04 2.88 3.54 2dqbB1 ASN 97 HB3 0.01 -0.14 0.25 -0.04 2.79 2.87 2dqbB1 ASN 97 HD21 0.27 -0.15 0.08 -0.04 7.03 7.19 2dqbB1 ASN 97 HD22 0.19 0.61 0.19 -0.04 7.74 8.69 2dqbB1 GLU 98 H 0.02 0.31 0.22 -0.55 8.60 8.61 2dqbB1 GLU 98 HA 0.01 0.12 0.34 -0.75 4.29 4.00 2dqbB1 GLU 98 HB2 0.01 0.15 0.11 -0.04 2.09 2.32 2dqbB1 GLU 98 HB3 0.01 -0.03 0.03 -0.04 1.99 1.97 2dqbB1 GLU 98 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 2dqbB1 GLU 98 HG3 0.01 0.06 0.10 -0.04 2.34 2.46 2dqbB1 ASP 99 H 0.05 0.07 -0.14 -0.55 8.40 7.83 2dqbB1 ASP 99 HA 0.03 0.20 0.47 -0.75 4.63 4.58 2dqbB1 ASP 99 HB2 0.17 -0.07 0.06 -0.04 2.71 2.84 2dqbB1 ASP 99 HB3 0.17 -0.04 -0.17 -0.04 2.70 2.62 2dqbB1 LEU 100 H -0.02 0.08 -0.20 -0.55 8.37 7.68 2dqbB1 LEU 100 HA -0.36 0.04 0.29 -0.75 4.35 3.57 2dqbB1 LEU 100 HB2 -0.69 -0.07 0.04 -0.04 1.64 0.87 2dqbB1 LEU 100 HB3 -0.18 0.09 0.08 -0.04 1.64 1.59 2dqbB1 LEU 100 HG -0.19 0.07 -0.29 -0.04 1.64 1.18 2dqbB1 LEU 100 HD13 -0.51 0.04 -0.23 -0.04 0.93 0.19 2dqbB1 LEU 100 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 2dqbB1 THR 101 H -0.06 0.40 -0.28 -0.55 8.28 7.79 2dqbB1 THR 101 HA -0.06 0.05 0.22 -0.75 4.39 3.85 2dqbB1 THR 101 HB -0.02 0.08 0.02 -0.04 4.32 4.36 2dqbB1 THR 101 HG23 -0.02 0.07 -0.28 -0.04 1.22 0.95 2dqbB1 GLU 102 H -0.02 0.42 -0.26 -0.55 8.60 8.20 2dqbB1 GLU 102 HA -0.01 0.08 0.44 -0.75 4.29 4.04 2dqbB1 GLU 102 HB2 -0.00 0.08 0.15 -0.04 2.09 2.27 2dqbB1 GLU 102 HB3 -0.00 -0.02 0.16 -0.04 1.99 2.09 2dqbB1 GLU 102 HG2 -0.01 0.01 -0.17 -0.04 2.34 2.13 2dqbB1 GLU 102 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 2dqbB1 ALA 103 H -0.02 0.64 -0.08 -0.55 8.40 8.39 2dqbB1 ALA 103 HA -0.00 0.03 0.31 -0.75 4.34 3.92 2dqbB1 ALA 103 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 2dqbB1 ILE 104 H -0.06 0.45 -0.39 -0.55 8.25 7.70 2dqbB1 ILE 104 HA -0.05 0.04 0.41 -0.75 4.18 3.83 2dqbB1 ILE 104 HB -0.11 0.09 0.04 -0.04 1.89 1.88 2dqbB1 ILE 104 HG12 -0.09 0.05 0.01 -0.04 1.49 1.41 2dqbB1 ILE 104 HG13 -0.11 0.20 0.02 -0.04 1.21 1.28 2dqbB1 ILE 104 HG23 -0.21 -0.01 -0.15 -0.04 0.93 0.53 2dqbB1 ILE 104 HD13 -0.09 -0.05 -0.17 -0.04 0.88 0.54 2dqbB1 ALA 105 H -0.05 0.45 -0.08 -0.55 8.40 8.17 2dqbB1 ALA 105 HA -0.22 -0.01 0.35 -0.75 4.34 3.71 2dqbB1 ALA 105 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.32 2dqbB1 LEU 106 H 0.06 0.50 -0.23 -0.55 8.37 8.15 2dqbB1 LEU 106 HA 0.26 0.07 0.49 -0.75 4.35 4.41 2dqbB1 LEU 106 HB2 0.05 0.03 0.06 -0.04 1.64 1.75 2dqbB1 LEU 106 HB3 0.10 -0.02 -0.06 -0.04 1.64 1.62 2dqbB1 LEU 106 HG 0.05 0.02 -0.04 -0.04 1.64 1.63 2dqbB1 LEU 106 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.66 2dqbB1 LEU 106 HD23 0.12 -0.00 -0.07 -0.04 0.89 0.90 2dqbB1 SER 107 H 0.10 0.28 -0.16 -0.55 8.46 8.14 2dqbB1 SER 107 HA 0.15 0.08 0.52 -0.75 4.49 4.48 2dqbB1 SER 107 HB2 0.06 -0.08 -0.04 -0.04 3.95 3.86 2dqbB1 SER 107 HB3 0.06 -0.03 0.06 -0.04 3.93 3.97 2dqbB1 HIS 108 H 0.17 0.57 0.09 -0.55 8.41 8.70 2dqbB1 HIS 108 HA 0.01 -0.07 0.41 -0.75 4.63 4.23 2dqbB1 HIS 108 HB2 -0.23 -0.08 0.07 -0.04 3.26 2.98 2dqbB1 HIS 108 HB3 -0.27 0.16 0.11 -0.04 3.20 3.16 2dqbB1 HIS 108 HD2 0.41 -0.04 -0.12 -0.04 6.97 7.17 2dqbB1 HIS 108 HE1 0.16 -0.02 -0.09 -0.04 7.75 7.76 2dqbB1 ASP 109 H -0.00 0.03 0.09 -0.55 8.40 7.97 2dqbB1 ASP 109 HA 0.14 -0.08 0.30 -0.75 4.63 4.24 2dqbB1 ASP 109 HB2 -0.51 0.42 -0.36 -0.04 2.71 2.22 2dqbB1 ASP 109 HB3 -0.04 0.02 0.01 -0.04 2.70 2.65 2dqbB1 LEU 110 H 0.04 0.59 -0.41 -0.55 8.37 8.04 2dqbB1 LEU 110 HA 0.05 0.11 0.40 -0.75 4.35 4.16 2dqbB1 LEU 110 HB2 0.07 0.29 0.16 -0.04 1.64 2.12 2dqbB1 LEU 110 HB3 0.07 -0.07 -0.07 -0.04 1.64 1.53 2dqbB1 LEU 110 HG 0.12 -0.19 -0.07 -0.04 1.64 1.45 2dqbB1 LEU 110 HD13 0.15 0.06 -0.09 -0.04 0.93 1.01 2dqbB1 LEU 110 HD23 0.13 -0.00 0.05 -0.04 0.89 1.04 2dqbB1 GLY 111 H 0.04 -0.07 -0.39 -0.55 8.43 7.46 2dqbB1 GLY 111 HA2 0.08 0.19 0.30 -0.51 4.01 4.06 2dqbB1 GLY 111 HA3 -0.00 -0.03 0.25 -0.51 4.01 3.72 2dqbB1 HIS 112 H 0.16 0.29 -0.42 -0.55 8.41 7.90 2dqbB1 HIS 112 HA 0.23 0.00 0.68 -0.75 4.63 4.78 2dqbB1 HIS 112 HB2 0.03 0.07 0.05 -0.04 3.26 3.37 2dqbB1 HIS 112 HB3 0.05 0.21 -0.03 -0.04 3.20 3.39 2dqbB1 HIS 112 HD2 -0.03 0.13 0.04 -0.04 6.97 7.07 2dqbB1 HIS 112 HE1 -0.56 -0.06 -0.01 -0.04 7.75 7.08 2dqbB1 PRO 113 HA 0.02 0.44 0.59 -0.51 4.44 4.98 2dqbB1 PRO 113 HB2 -0.02 0.09 -0.07 -0.04 2.28 2.24 2dqbB1 PRO 113 HB3 -0.14 0.00 0.02 -0.04 2.02 1.86 2dqbB1 PRO 113 HG2 -0.07 -0.03 -0.39 -0.04 2.03 1.49 2dqbB1 PRO 113 HG3 -0.28 0.04 -0.06 -0.04 2.03 1.68 2dqbB1 PRO 113 HD2 0.26 0.08 0.08 -0.04 3.68 4.06 2dqbB1 PRO 113 HD3 0.39 0.02 0.22 -0.04 3.65 4.25 2dqbB1 PRO 114 HA -0.21 0.03 0.49 -0.51 4.44 4.24 2dqbB1 PRO 114 HB2 -1.23 -0.13 0.02 -0.04 2.28 0.90 2dqbB1 PRO 114 HB3 -0.36 0.08 -0.18 -0.04 2.02 1.53 2dqbB1 PRO 114 HG2 -0.41 -0.06 -0.06 -0.04 2.03 1.46 2dqbB1 PRO 114 HG3 -0.28 0.10 0.02 -0.04 2.03 1.83 2dqbB1 PRO 114 HD2 -0.09 0.03 0.07 -0.04 3.68 3.65 2dqbB1 PRO 114 HD3 -0.12 0.32 0.08 -0.04 3.65 3.89 2dqbB1 PHE 115 H -0.31 -0.00 0.16 -0.55 8.34 7.64 2dqbB1 PHE 115 HA -0.04 -0.08 0.26 -0.75 4.62 4.00 2dqbB1 PHE 115 HB2 -0.02 0.27 0.10 -0.04 3.15 3.45 2dqbB1 PHE 115 HB3 -0.05 -0.06 0.10 -0.04 3.06 3.01 2dqbB1 PHE 115 HD2 -0.04 -0.02 -0.05 -0.04 7.28 7.13 2dqbB1 PHE 115 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 2dqbB1 PHE 115 HZ -0.04 0.01 -0.06 -0.04 7.32 7.18 2dqbB1 GLY 116 H 0.01 0.14 -0.08 -0.55 8.43 7.96 2dqbB1 GLY 116 HA2 0.01 0.11 0.27 -0.51 4.01 3.88 2dqbB1 GLY 116 HA3 -0.03 0.05 0.18 -0.51 4.01 3.69 2dqbB1 HIS 117 H -0.04 0.16 0.21 -0.55 8.41 8.19 2dqbB1 HIS 117 HA 0.04 0.09 0.52 -0.75 4.63 4.53 2dqbB1 HIS 117 HB2 0.07 -0.07 0.22 -0.04 3.26 3.44 2dqbB1 HIS 117 HB3 0.03 0.01 0.05 -0.04 3.20 3.25 2dqbB1 HIS 117 HD2 0.01 -0.05 -0.04 -0.04 6.97 6.85 2dqbB1 HIS 117 HE1 0.49 0.02 0.01 -0.04 7.75 8.23 2dqbB1 THR 118 H 0.14 0.14 0.13 -0.55 8.28 8.14 2dqbB1 THR 118 HA 0.15 -0.04 0.34 -0.75 4.39 4.08 2dqbB1 THR 118 HB 0.05 -0.02 0.12 -0.04 4.32 4.44 2dqbB1 THR 118 HG23 0.03 0.08 0.08 -0.04 1.22 1.37 2dqbB1 GLY 119 H 0.15 0.28 -0.99 -0.55 8.43 7.32 2dqbB1 GLY 119 HA2 0.10 -0.03 0.29 -0.51 4.01 3.86 2dqbB1 GLY 119 HA3 0.12 0.30 0.13 -0.51 4.01 4.04 2dqbB1 GLU 120 H 0.20 0.57 0.06 -0.55 8.60 8.89 2dqbB1 GLU 120 HA 0.29 0.07 0.38 -0.75 4.29 4.27 2dqbB1 GLU 120 HB2 0.31 0.05 0.16 -0.04 2.09 2.57 2dqbB1 GLU 120 HB3 0.22 -0.02 0.11 -0.04 1.99 2.26 2dqbB1 GLU 120 HG2 0.28 0.09 -0.14 -0.04 2.34 2.54 2dqbB1 GLU 120 HG3 0.38 -0.06 0.01 -0.04 2.34 2.63 2dqbB1 HIS 121 H 0.23 0.20 -0.22 -0.55 8.41 8.07 2dqbB1 HIS 121 HA 0.07 0.03 0.39 -0.75 4.63 4.36 2dqbB1 HIS 121 HB2 0.05 -0.05 0.04 -0.04 3.26 3.26 2dqbB1 HIS 121 HB3 0.04 0.07 0.10 -0.04 3.20 3.37 2dqbB1 HIS 121 HD2 0.00 0.01 -0.07 -0.04 6.97 6.87 2dqbB1 HIS 121 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.68 2dqbB1 VAL 122 H 0.05 0.64 -0.09 -0.55 8.24 8.29 2dqbB1 VAL 122 HA -0.25 -0.02 0.40 -0.75 4.13 3.51 2dqbB1 VAL 122 HB -0.04 0.14 0.13 -0.04 2.12 2.32 2dqbB1 VAL 122 HG13 -0.10 -0.02 -0.11 -0.04 0.97 0.70 2dqbB1 VAL 122 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 2dqbB1 LEU 123 H -0.10 0.60 -0.11 -0.55 8.37 8.21 2dqbB1 LEU 123 HA -0.26 0.02 0.40 -0.75 4.35 3.76 2dqbB1 LEU 123 HB2 -0.44 0.11 0.12 -0.04 1.64 1.39 2dqbB1 LEU 123 HB3 -0.47 -0.04 -0.11 -0.04 1.64 0.98 2dqbB1 LEU 123 HG -0.24 -0.03 -0.01 -0.04 1.64 1.32 2dqbB1 LEU 123 HD13 -0.14 0.05 -0.02 -0.04 0.93 0.78 2dqbB1 LEU 123 HD23 -0.72 -0.01 -0.06 -0.04 0.89 0.06 2dqbB1 ASN 124 H 0.05 0.57 -0.11 -0.55 8.53 8.50 2dqbB1 ASN 124 HA 0.14 -0.16 0.42 -0.75 4.76 4.40 2dqbB1 ASN 124 HB2 0.17 0.22 0.25 -0.04 2.88 3.49 2dqbB1 ASN 124 HB3 0.05 0.03 0.17 -0.04 2.79 3.00 2dqbB1 ASN 124 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.94 2dqbB1 ASN 124 HD22 0.06 -0.02 -0.03 -0.04 7.74 7.72 2dqbB1 ALA 125 H -0.15 0.41 -0.21 -0.55 8.40 7.91 2dqbB1 ALA 125 HA -0.08 -0.04 0.44 -0.75 4.34 3.92 2dqbB1 ALA 125 HB3 -0.22 -0.01 0.11 -0.04 1.41 1.24 2dqbB1 LEU 126 H -0.23 0.57 -0.05 -0.55 8.37 8.12 2dqbB1 LEU 126 HA -0.23 -0.07 0.16 -0.75 4.35 3.46 2dqbB1 LEU 126 HB2 -0.66 0.11 0.12 -0.04 1.64 1.18 2dqbB1 LEU 126 HB3 -1.51 -0.08 0.08 -0.04 1.64 0.09 2dqbB1 LEU 126 HG -0.28 0.16 0.05 -0.04 1.64 1.52 2dqbB1 LEU 126 HD13 -0.42 -0.05 -0.12 -0.04 0.93 0.30 2dqbB1 LEU 126 HD23 -0.18 -0.03 -0.01 -0.04 0.89 0.63 2dqbB1 GLN 128 HA 0.01 -0.11 0.31 -0.75 4.36 3.82 2dqbB1 GLN 128 HB2 -0.02 0.06 0.11 -0.04 2.15 2.26 2dqbB1 GLN 128 HB3 -0.02 -0.15 -0.03 -0.04 2.02 1.78 2dqbB1 GLN 128 HG2 -0.01 -0.12 0.05 -0.04 2.40 2.28 2dqbB1 GLN 128 HG3 -0.02 0.14 0.19 -0.04 2.39 2.65 2dqbB1 GLN 128 HE21 -0.04 -0.11 -0.02 -0.04 6.97 6.77 2dqbB1 GLN 128 HE22 -0.05 0.53 0.07 -0.04 7.69 8.20 2dqbB1 ASP 129 H -0.04 0.28 0.35 -0.55 8.40 8.44 2dqbB1 ASP 129 HA -0.10 0.00 0.71 -0.75 4.63 4.49 2dqbB1 ASP 129 HB2 -0.42 0.07 0.13 -0.04 2.71 2.45 2dqbB1 ASP 129 HB3 -0.28 -0.07 0.13 -0.04 2.70 2.44 2dqbB1 HIS 130 H -0.06 0.06 0.15 -0.55 8.41 8.01 2dqbB1 HIS 130 HA 0.05 -0.04 0.30 -0.75 4.63 4.19 2dqbB1 HIS 130 HB2 0.09 0.37 0.41 -0.04 3.26 4.09 2dqbB1 HIS 130 HB3 0.10 -0.11 0.18 -0.04 3.20 3.32 2dqbB1 HIS 130 HD2 0.05 -0.05 0.00 -0.04 6.97 6.93 2dqbB1 HIS 130 HE1 0.10 0.01 0.01 -0.04 7.75 7.82 2dqbB1 GLY 131 H 0.05 0.08 -0.08 -0.55 8.43 7.93 2dqbB1 GLY 131 HA2 0.04 -0.06 0.29 -0.51 4.01 3.77 2dqbB1 GLY 131 HA3 0.07 0.16 0.56 -0.51 4.01 4.29 2dqbB1 GLY 132 H 0.10 0.12 -0.57 -0.55 8.43 7.53 2dqbB1 GLY 132 HA2 0.09 0.30 0.24 -0.51 4.01 4.13 2dqbB1 GLY 132 HA3 0.06 -0.03 0.27 -0.51 4.01 3.80 2dqbB1 PHE 133 H 0.15 0.19 0.12 -0.55 8.34 8.25 2dqbB1 PHE 133 HA 0.03 0.14 0.72 -0.75 4.62 4.76 2dqbB1 PHE 133 HB2 0.03 0.13 -0.36 -0.04 3.15 2.90 2dqbB1 PHE 133 HB3 0.01 -0.03 -0.19 -0.04 3.06 2.81 2dqbB1 PHE 133 HD2 0.04 0.04 -0.13 -0.04 7.28 7.19 2dqbB1 PHE 133 HE2 0.05 -0.04 -0.10 -0.04 7.38 7.25 2dqbB1 PHE 133 HZ 0.03 0.28 -0.07 -0.04 7.32 7.52 2dqbB1 GLU 134 H -0.59 0.26 0.06 -0.55 8.60 7.79 2dqbB1 GLU 134 HA -0.16 0.16 0.81 -0.75 4.29 4.34 2dqbB1 GLU 134 HB2 -0.12 0.11 -0.19 -0.04 2.09 1.85 2dqbB1 GLU 134 HB3 -0.20 -0.12 0.08 -0.04 1.99 1.70 2dqbB1 GLU 134 HG2 -0.04 0.09 0.08 -0.04 2.34 2.43 2dqbB1 GLU 134 HG3 -0.08 0.07 -0.02 -0.04 2.34 2.28 2dqbB1 HIS 135 H -0.04 0.21 0.09 -0.55 8.41 8.13 2dqbB1 HIS 135 HA -0.42 0.29 0.31 -0.75 4.63 4.06 2dqbB1 HIS 135 HB2 -0.70 0.07 -0.24 -0.04 3.26 2.36 2dqbB1 HIS 135 HB3 -0.32 0.05 0.08 -0.04 3.20 2.97 2dqbB1 HIS 135 HD2 -0.08 0.01 0.06 -0.04 6.97 6.91 2dqbB1 HIS 135 HE1 0.12 0.02 -0.05 -0.04 7.75 7.80 2dqbB1 ASN 136 H -0.73 0.13 -0.15 -0.55 8.53 7.24 2dqbB1 ASN 136 HA -0.27 0.02 0.53 -0.75 4.76 4.29 2dqbB1 ASN 136 HB2 -0.27 0.03 0.02 -0.04 2.88 2.62 2dqbB1 ASN 136 HB3 -0.13 0.10 0.00 -0.04 2.79 2.72 2dqbB1 ASN 136 HD21 -0.26 0.02 -0.01 -0.04 7.03 6.74 2dqbB1 ASN 136 HD22 -0.36 0.01 0.01 -0.04 7.74 7.35 2dqbB1 ALA 137 H -0.25 0.09 -0.20 -0.55 8.40 7.50 2dqbB1 ALA 137 HA -0.11 0.08 0.37 -0.75 4.34 3.94 2dqbB1 ALA 137 HB3 -0.15 0.05 0.07 -0.04 1.41 1.33 2dqbB1 GLN 138 H -0.29 0.55 -0.12 -0.55 8.47 8.06 2dqbB1 GLN 138 HA -0.06 0.03 0.33 -0.75 4.36 3.91 2dqbB1 GLN 138 HB2 -0.51 -0.01 0.01 -0.04 2.15 1.59 2dqbB1 GLN 138 HB3 -0.14 0.11 0.15 -0.04 2.02 2.10 2dqbB1 GLN 138 HG2 0.33 0.18 -0.10 -0.04 2.40 2.78 2dqbB1 GLN 138 HG3 0.10 -0.06 -0.17 -0.04 2.39 2.22 2dqbB1 GLN 138 HE21 0.18 -0.02 -0.08 -0.04 6.97 7.01 2dqbB1 GLN 138 HE22 0.16 0.05 -0.11 -0.04 7.69 7.76 2dqbB1 ALA 139 H -0.10 0.49 -0.21 -0.55 8.40 8.04 2dqbB1 ALA 139 HA 0.02 0.02 0.26 -0.75 4.34 3.88 2dqbB1 ALA 139 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2dqbB1 LEU 140 H -0.04 0.53 -0.18 -0.55 8.37 8.13 2dqbB1 LEU 140 HA -0.00 -0.04 0.38 -0.75 4.35 3.93 2dqbB1 LEU 140 HB2 -0.04 0.14 0.18 -0.04 1.64 1.88 2dqbB1 LEU 140 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.48 2dqbB1 LEU 140 HG -0.05 -0.04 -0.01 -0.04 1.64 1.50 2dqbB1 LEU 140 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2dqbB1 LEU 140 HD23 -0.05 0.07 -0.04 -0.04 0.89 0.82 2dqbB1 ARG 141 H -0.01 0.66 -0.13 -0.55 8.46 8.43 2dqbB1 ARG 141 HA 0.06 -0.02 0.33 -0.75 4.34 3.96 2dqbB1 ARG 141 HB2 0.02 0.04 0.07 -0.04 1.90 1.98 2dqbB1 ARG 141 HB3 0.05 0.15 0.18 -0.04 1.80 2.14 2dqbB1 ARG 141 HG2 0.14 -0.04 -0.14 -0.04 1.67 1.58 2dqbB1 ARG 141 HG3 0.12 -0.04 0.00 -0.04 1.67 1.72 2dqbB1 ARG 141 HD2 0.06 0.00 -0.06 -0.04 3.22 3.18 2dqbB1 ARG 141 HD3 0.10 0.01 -0.05 -0.04 3.22 3.23 2dqbB1 ILE 142 H 0.05 0.83 -0.12 -0.55 8.25 8.46 2dqbB1 ILE 142 HA 0.07 -0.06 0.41 -0.75 4.18 3.85 2dqbB1 ILE 142 HB 0.06 0.16 0.16 -0.04 1.89 2.23 2dqbB1 ILE 142 HG12 0.07 -0.05 -0.04 -0.04 1.49 1.43 2dqbB1 ILE 142 HG13 0.07 0.13 -0.05 -0.04 1.21 1.33 2dqbB1 ILE 142 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.77 2dqbB1 ILE 142 HD13 0.07 -0.04 -0.23 -0.04 0.88 0.64 2dqbB1 LEU 143 H 0.05 0.71 0.00 -0.55 8.37 8.59 2dqbB1 LEU 143 HA 0.07 -0.04 0.35 -0.75 4.35 3.98 2dqbB1 LEU 143 HB2 0.03 0.11 0.10 -0.04 1.64 1.85 2dqbB1 LEU 143 HB3 0.04 -0.15 0.06 -0.04 1.64 1.55 2dqbB1 LEU 143 HG 0.06 0.10 0.06 -0.04 1.64 1.82 2dqbB1 LEU 143 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.80 2dqbB1 LEU 143 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.89 2dqbB1 THR 144 H 0.08 0.34 -0.42 -0.55 8.28 7.73 2dqbB1 THR 144 HA 0.10 0.11 1.10 -0.75 4.39 4.94 2dqbB1 THR 144 HB 0.04 -0.02 -0.03 -0.04 4.32 4.26 2dqbB1 THR 144 HG23 0.07 0.00 -0.20 -0.04 1.22 1.06 2dqbB1 HIS 145 H 0.15 0.39 0.13 -0.55 8.41 8.54 2dqbB1 HIS 145 HA 0.07 0.18 1.04 -0.75 4.63 5.16 2dqbB1 HIS 145 HB2 0.04 -0.07 -0.15 -0.04 3.26 3.05 2dqbB1 HIS 145 HB3 0.04 0.06 0.14 -0.04 3.20 3.40 2dqbB1 HIS 145 HD2 0.04 -0.01 -0.11 -0.04 6.97 6.84 2dqbB1 HIS 145 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.68 2dqbB1 LEU 146 H 0.10 0.42 0.29 -0.55 8.37 8.62 2dqbB1 LEU 146 HA -0.12 0.10 0.50 -0.75 4.35 4.08 2dqbB1 LEU 146 HB2 0.06 -0.05 0.11 -0.04 1.64 1.71 2dqbB1 LEU 146 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.58 2dqbB1 LEU 146 HG 0.12 0.03 -0.21 -0.04 1.64 1.54 2dqbB1 LEU 146 HD13 0.10 0.00 -0.10 -0.04 0.93 0.88 2dqbB1 LEU 146 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 2dqbB1 GLU 147 H 0.06 0.49 0.06 -0.55 8.60 8.66 2dqbB1 GLU 147 HA 0.03 0.06 0.58 -0.75 4.29 4.20 2dqbB1 GLU 147 HB2 0.09 0.05 0.02 -0.04 2.09 2.21 2dqbB1 GLU 147 HB3 0.08 -0.07 -0.06 -0.04 1.99 1.90 2dqbB1 GLU 147 HG2 0.06 0.04 -0.03 -0.04 2.34 2.38 2dqbB1 GLU 147 HG3 0.09 -0.01 -0.07 -0.04 2.34 2.31 2dqbB1 VAL 148 H 0.02 0.23 0.09 -0.55 8.24 8.03 2dqbB1 VAL 148 HA 0.02 0.06 0.84 -0.75 4.13 4.28 2dqbB1 VAL 148 HB -0.03 0.13 -0.07 -0.04 2.12 2.11 2dqbB1 VAL 148 HG13 -0.02 0.01 0.13 -0.04 0.97 1.05 2dqbB1 VAL 148 HG23 -0.05 0.00 -0.09 -0.04 0.95 0.77 2dqbB1 ARG 149 H 0.09 -0.01 0.16 -0.55 8.46 8.15 2dqbB1 ARG 149 HA -0.06 0.20 0.79 -0.75 4.34 4.52 2dqbB1 ARG 149 HB2 0.21 -0.00 -0.07 -0.04 1.90 1.99 2dqbB1 ARG 149 HB3 -0.06 0.03 0.10 -0.04 1.80 1.83 2dqbB1 ARG 149 HG2 0.04 0.14 -0.29 -0.04 1.67 1.51 2dqbB1 ARG 149 HG3 0.12 -0.10 -0.39 -0.04 1.67 1.25 2dqbB1 ARG 149 HD2 0.14 -0.06 -0.08 -0.04 3.22 3.18 2dqbB1 ARG 149 HD3 0.14 0.04 -0.10 -0.04 3.22 3.26 2dqbB1 TYR 150 H -0.01 -0.04 0.20 -0.55 8.29 7.89 2dqbB1 TYR 150 HA -0.22 0.28 0.99 -0.75 4.56 4.86 2dqbB1 TYR 150 HB2 -1.12 -0.02 0.01 -0.04 3.06 1.89 2dqbB1 TYR 150 HB3 -0.84 0.08 -0.12 -0.04 2.98 2.07 2dqbB1 TYR 150 HD2 -0.03 -0.12 -0.14 -0.04 7.15 6.82 2dqbB1 TYR 150 HE2 0.07 -0.02 -0.09 -0.04 6.85 6.77 2dqbB1 PRO 151 HA -0.12 0.06 0.58 -0.51 4.44 4.46 2dqbB1 PRO 151 HB2 -0.06 0.02 0.05 -0.04 2.28 2.25 2dqbB1 PRO 151 HB3 -0.08 0.03 0.07 -0.04 2.02 1.99 2dqbB1 PRO 151 HG2 -0.06 0.03 0.21 -0.04 2.03 2.16 2dqbB1 PRO 151 HG3 -0.08 0.02 0.10 -0.04 2.03 2.03 2dqbB1 PRO 151 HD2 -0.17 0.09 0.23 -0.04 3.68 3.79 2dqbB1 PRO 151 HD3 -0.18 0.18 0.11 -0.04 3.65 3.72 2dqbB1 GLY 152 H -0.11 0.20 0.11 -0.55 8.43 8.08 2dqbB1 GLY 152 HA2 0.01 -0.03 0.32 -0.51 4.01 3.81 2dqbB1 GLY 152 HA3 0.01 0.19 0.73 -0.51 4.01 4.43 2dqbB1 PHE 153 H -0.51 0.38 -0.04 -0.55 8.34 7.62 2dqbB1 PHE 153 HA -0.13 0.11 0.60 -0.75 4.62 4.44 2dqbB1 PHE 153 HB2 -0.54 0.06 0.02 -0.04 3.15 2.66 2dqbB1 PHE 153 HB3 -0.60 0.06 -0.10 -0.04 3.06 2.38 2dqbB1 PHE 153 HD2 -0.12 0.29 -0.48 -0.04 7.28 6.93 2dqbB1 PHE 153 HE2 -0.17 0.00 -0.45 -0.04 7.38 6.72 2dqbB1 PHE 153 HZ -0.42 -0.01 -0.21 -0.04 7.32 6.65 2dqbB1 ARG 154 H 0.12 0.16 0.12 -0.55 8.46 8.29 2dqbB1 ARG 154 HA 0.01 -0.02 0.59 -0.75 4.34 4.16 2dqbB1 ARG 154 HB2 0.14 0.02 0.28 -0.04 1.90 2.30 2dqbB1 ARG 154 HB3 0.04 0.26 0.09 -0.04 1.80 2.15 2dqbB1 ARG 154 HG2 0.01 -0.09 0.00 -0.04 1.67 1.55 2dqbB1 ARG 154 HG3 0.08 -0.08 0.09 -0.04 1.67 1.71 2dqbB1 ARG 154 HD2 -0.11 0.06 0.15 -0.04 3.22 3.28 2dqbB1 ARG 154 HD3 -0.15 0.09 0.04 -0.04 3.22 3.16 2dqbB1 GLY 155 H -0.02 0.12 0.27 -0.55 8.43 8.26 2dqbB1 GLY 155 HA2 0.19 -0.19 0.24 -0.51 4.01 3.73 2dqbB1 GLY 155 HA3 0.15 0.18 0.20 -0.51 4.01 4.03 2dqbB1 LEU 156 H 0.12 -0.01 0.08 -0.55 8.37 8.02 2dqbB1 LEU 156 HA 0.06 0.01 0.43 -0.75 4.35 4.09 2dqbB1 LEU 156 HB2 0.12 0.19 0.02 -0.04 1.64 1.93 2dqbB1 LEU 156 HB3 0.12 0.24 0.57 -0.04 1.64 2.53 2dqbB1 LEU 156 HG 0.06 -0.02 0.20 -0.04 1.64 1.84 2dqbB1 LEU 156 HD13 0.05 -0.00 0.20 -0.04 0.93 1.13 2dqbB1 LEU 156 HD23 0.01 -0.17 0.02 -0.04 0.89 0.72 2dqbB1 ASN 157 H -0.02 0.25 0.23 -0.55 8.53 8.44 2dqbB1 ASN 157 HA -0.12 -0.08 0.34 -0.75 4.76 4.15 2dqbB1 ASN 157 HB2 -1.10 0.07 -0.28 -0.04 2.88 1.53 2dqbB1 ASN 157 HB3 -0.35 0.09 0.11 -0.04 2.79 2.60 2dqbB1 ASN 157 HD21 -0.16 0.39 -0.10 -0.04 7.03 7.12 2dqbB1 ASN 157 HD22 -0.24 -0.03 -0.08 -0.04 7.74 7.35 2dqbB1 LEU 158 H -0.02 0.09 -0.13 -0.55 8.37 7.77 2dqbB1 LEU 158 HA 0.01 0.09 0.48 -0.75 4.35 4.17 2dqbB1 LEU 158 HB2 0.00 0.05 -0.01 -0.04 1.64 1.64 2dqbB1 LEU 158 HB3 0.03 -0.12 0.00 -0.04 1.64 1.51 2dqbB1 LEU 158 HG 0.02 0.07 -0.11 -0.04 1.64 1.58 2dqbB1 LEU 158 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 2dqbB1 LEU 158 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 2dqbB1 THR 159 H 0.08 0.04 0.08 -0.55 8.28 7.93 2dqbB1 THR 159 HA 0.07 0.21 0.16 -0.75 4.39 4.07 2dqbB1 THR 159 HB 0.22 -0.10 0.06 -0.04 4.32 4.47 2dqbB1 THR 159 HG23 0.08 0.02 -0.04 -0.04 1.22 1.24 2dqbB1 TYR 160 H 0.20 0.30 0.15 -0.55 8.29 8.39 2dqbB1 TYR 160 HA 0.01 0.19 0.38 -0.75 4.56 4.38 2dqbB1 TYR 160 HB2 0.00 0.26 0.06 -0.04 3.06 3.35 2dqbB1 TYR 160 HB3 0.03 -0.31 0.15 -0.04 2.98 2.81 2dqbB1 TYR 160 HD2 0.01 -0.03 -0.30 -0.04 7.15 6.79 2dqbB1 TYR 160 HE2 0.00 0.03 -0.06 -0.04 6.85 6.79 2dqbB1 GLU 161 H 0.29 -0.03 -0.18 -0.55 8.60 8.13 2dqbB1 GLU 161 HA 0.21 0.18 0.32 -0.75 4.29 4.24 2dqbB1 GLU 161 HB2 0.11 -0.07 -0.02 -0.04 2.09 2.07 2dqbB1 GLU 161 HB3 -0.02 -0.00 -0.04 -0.04 1.99 1.89 2dqbB1 GLU 161 HG2 0.19 -0.01 -0.05 -0.04 2.34 2.42 2dqbB1 GLU 161 HG3 0.20 0.13 -0.04 -0.04 2.34 2.59 2dqbB1 VAL 162 H 0.04 0.12 -0.34 -0.55 8.24 7.51 2dqbB1 VAL 162 HA -0.09 0.05 0.40 -0.75 4.13 3.74 2dqbB1 VAL 162 HB 0.02 0.05 0.01 -0.04 2.12 2.16 2dqbB1 VAL 162 HG13 -0.01 0.04 -0.25 -0.04 0.97 0.70 2dqbB1 VAL 162 HG23 -0.03 -0.04 -0.05 -0.04 0.95 0.80 2dqbB1 LEU 163 H -0.04 0.33 -0.18 -0.55 8.37 7.93 2dqbB1 LEU 163 HA -0.05 0.03 0.32 -0.75 4.35 3.89 2dqbB1 LEU 163 HB2 -0.19 0.08 0.10 -0.04 1.64 1.59 2dqbB1 LEU 163 HB3 -0.13 0.05 -0.04 -0.04 1.64 1.48 2dqbB1 LEU 163 HG -0.04 -0.01 -0.10 -0.04 1.64 1.45 2dqbB1 LEU 163 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2dqbB1 LEU 163 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.76 2dqbB1 GLU 164 H -0.21 0.62 -0.14 -0.55 8.60 8.32 2dqbB1 GLU 164 HA -0.17 0.10 0.24 -0.75 4.29 3.71 2dqbB1 GLU 164 HB2 -0.38 0.01 0.01 -0.04 2.09 1.68 2dqbB1 GLU 164 HB3 0.01 -0.13 0.05 -0.04 1.99 1.89 2dqbB1 GLU 164 HG2 0.04 -0.03 -0.40 -0.04 2.34 1.91 2dqbB1 GLU 164 HG3 0.04 0.13 -0.05 -0.04 2.34 2.42 2dqbB1 GLY 165 H -0.04 0.29 -0.46 -0.55 8.43 7.68 2dqbB1 GLY 165 HA2 0.03 -0.13 0.31 -0.51 4.01 3.71 2dqbB1 GLY 165 HA3 -0.03 -0.12 0.27 -0.51 4.01 3.62 2dqbB1 ILE 166 H -0.02 0.39 -0.24 -0.55 8.25 7.83 2dqbB1 ILE 166 HA 0.01 -0.04 0.24 -0.75 4.18 3.63 2dqbB1 ILE 166 HB -0.01 0.20 0.13 -0.04 1.89 2.17 2dqbB1 ILE 166 HG12 -0.01 -0.07 -0.04 -0.04 1.49 1.32 2dqbB1 ILE 166 HG13 -0.03 0.11 0.00 -0.04 1.21 1.26 2dqbB1 ILE 166 HG23 0.03 -0.04 0.05 -0.04 0.93 0.93 2dqbB1 ILE 166 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.64 2dqbB1 THR 168 HA -0.01 -0.13 0.47 -0.75 4.39 3.96 2dqbB1 THR 168 HB 0.02 0.65 -0.07 -0.04 4.32 4.88 2dqbB1 THR 168 HG23 0.05 -0.12 -0.34 -0.04 1.22 0.77 2dqbB1 HIS 169 H 0.23 0.92 0.27 -0.55 8.41 9.29 2dqbB1 HIS 169 HA -0.00 -0.10 0.24 -0.75 4.63 4.01 2dqbB1 HIS 169 HB2 -0.01 0.03 0.04 -0.04 3.26 3.28 2dqbB1 HIS 169 HB3 -0.01 0.10 0.18 -0.04 3.20 3.43 2dqbB1 HIS 169 HD2 0.02 -0.11 -0.17 -0.04 6.97 6.67 2dqbB1 HIS 169 HE1 0.08 -0.12 0.04 -0.04 7.75 7.71 2dqbB1 GLU 170 H -0.06 0.06 0.09 -0.55 8.60 8.14 2dqbB1 GLU 170 HA -0.12 -0.05 0.17 -0.75 4.29 3.53 2dqbB1 GLU 170 HB2 -0.82 0.38 0.02 -0.04 2.09 1.63 2dqbB1 GLU 170 HB3 -0.24 0.03 0.18 -0.04 1.99 1.93 2dqbB1 GLU 170 HG2 -0.08 -0.02 0.02 -0.04 2.34 2.22 2dqbB1 GLU 170 HG3 -0.09 -0.07 -0.04 -0.04 2.34 2.09 2dqbB1 GLU 182 HA 0.04 -0.03 0.20 -0.75 4.29 3.74 2dqbB1 GLU 182 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 2dqbB1 GLU 182 HB3 0.01 -0.09 0.15 -0.04 1.99 2.02 2dqbB1 GLU 182 HG2 0.02 0.33 0.20 -0.04 2.34 2.85 2dqbB1 GLU 182 HG3 0.00 0.04 0.21 -0.04 2.34 2.56 2dqbB1 GLY 183 H 0.02 0.09 0.14 -0.55 8.43 8.13 2dqbB1 GLY 183 HA2 0.02 0.05 0.33 -0.51 4.01 3.91 2dqbB1 GLY 183 HA3 0.04 0.08 0.82 -0.51 4.01 4.44 2dqbB1 GLN 184 H 0.03 0.77 0.34 -0.55 8.47 9.07 2dqbB1 GLN 184 HA 0.02 0.05 0.42 -0.75 4.36 4.10 2dqbB1 GLN 184 HB2 0.04 0.28 0.21 -0.04 2.15 2.63 2dqbB1 GLN 184 HB3 0.04 0.05 0.02 -0.04 2.02 2.08 2dqbB1 GLN 184 HG2 0.05 0.09 -0.12 -0.04 2.40 2.38 2dqbB1 GLN 184 HG3 0.02 -0.15 0.02 -0.04 2.39 2.24 2dqbB1 GLN 184 HE21 0.00 -0.07 -0.30 -0.04 6.97 6.56 2dqbB1 GLN 184 HE22 0.04 0.51 -0.16 -0.04 7.69 8.04 2dqbB1 GLY 185 H 0.04 0.02 -0.45 -0.55 8.43 7.49 2dqbB1 GLY 185 HA2 0.06 0.02 0.09 -0.51 4.01 3.67 2dqbB1 GLY 185 HA3 0.04 0.17 0.28 -0.51 4.01 3.98 2dqbB1 THR 186 H 0.04 0.10 0.04 -0.55 8.28 7.90 2dqbB1 THR 186 HA 0.04 0.22 0.54 -0.75 4.39 4.44 2dqbB1 THR 186 HB 0.03 -0.13 0.16 -0.04 4.32 4.33 2dqbB1 THR 186 HG23 0.04 0.04 -0.02 -0.04 1.22 1.24 2dqbB1 LEU 187 H 0.04 0.22 0.18 -0.55 8.37 8.26 2dqbB1 LEU 187 HA 0.00 0.13 0.43 -0.75 4.35 4.16 2dqbB1 LEU 187 HB2 -0.00 0.11 0.14 -0.04 1.64 1.84 2dqbB1 LEU 187 HB3 0.06 -0.05 0.08 -0.04 1.64 1.68 2dqbB1 LEU 187 HG -0.00 -0.02 -0.10 -0.04 1.64 1.48 2dqbB1 LEU 187 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 2dqbB1 LEU 187 HD23 -0.16 0.04 -0.06 -0.04 0.89 0.67 2dqbB1 GLU 188 H 0.02 0.01 -0.14 -0.55 8.60 7.94 2dqbB1 GLU 188 HA 0.01 0.11 0.31 -0.75 4.29 3.97 2dqbB1 GLU 188 HB2 -0.03 -0.06 0.03 -0.04 2.09 1.99 2dqbB1 GLU 188 HB3 -0.04 0.05 -0.11 -0.04 1.99 1.85 2dqbB1 GLU 188 HG2 -0.02 0.17 0.12 -0.04 2.34 2.57 2dqbB1 GLU 188 HG3 0.02 0.08 0.02 -0.04 2.34 2.41 2dqbB1 ALA 189 H 0.00 0.05 -0.45 -0.55 8.40 7.46 2dqbB1 ALA 189 HA -0.02 0.05 0.36 -0.75 4.34 3.98 2dqbB1 ALA 189 HB3 0.04 0.09 0.08 -0.04 1.41 1.59 2dqbB1 GLN 190 H 0.03 0.46 -0.09 -0.55 8.47 8.32 2dqbB1 GLN 190 HA 0.04 0.01 0.44 -0.75 4.36 4.09 2dqbB1 GLN 190 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 2dqbB1 GLN 190 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 2dqbB1 GLN 190 HG2 0.02 0.14 0.02 -0.04 2.40 2.54 2dqbB1 GLN 190 HG3 0.02 0.26 0.00 -0.04 2.39 2.64 2dqbB1 GLN 190 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 2dqbB1 GLN 190 HE22 0.02 0.39 -0.33 -0.04 7.69 7.73 2dqbB1 VAL 191 H 0.01 0.56 -0.34 -0.55 8.24 7.92 2dqbB1 VAL 191 HA 0.01 0.01 0.41 -0.75 4.13 3.81 2dqbB1 VAL 191 HB 0.00 0.10 0.09 -0.04 2.12 2.27 2dqbB1 VAL 191 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.83 2dqbB1 VAL 191 HG23 0.01 0.05 -0.06 -0.04 0.95 0.91 2dqbB1 VAL 192 H -0.01 0.42 -0.17 -0.55 8.24 7.92 2dqbB1 VAL 192 HA -0.06 0.00 0.39 -0.75 4.13 3.72 2dqbB1 VAL 192 HB -0.11 0.15 0.12 -0.04 2.12 2.24 2dqbB1 VAL 192 HG13 -0.36 -0.00 -0.21 -0.04 0.97 0.35 2dqbB1 VAL 192 HG23 -0.09 0.04 0.06 -0.04 0.95 0.92 2dqbB1 ASP 193 H 0.09 0.40 -0.15 -0.55 8.40 8.19 2dqbB1 ASP 193 HA 0.16 0.03 0.29 -0.75 4.63 4.36 2dqbB1 ASP 193 HB2 0.17 -0.00 0.06 -0.04 2.71 2.90 2dqbB1 ASP 193 HB3 0.05 0.11 0.13 -0.04 2.70 2.95 2dqbB1 LEU 194 H 0.03 0.44 -0.23 -0.55 8.37 8.06 2dqbB1 LEU 194 HA 0.00 0.04 0.50 -0.75 4.35 4.14 2dqbB1 LEU 194 HB2 0.01 0.03 0.00 -0.04 1.64 1.64 2dqbB1 LEU 194 HB3 0.01 0.10 0.09 -0.04 1.64 1.80 2dqbB1 LEU 194 HG 0.01 -0.01 -0.25 -0.04 1.64 1.35 2dqbB1 LEU 194 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2dqbB1 LEU 194 HD23 0.01 -0.00 -0.23 -0.04 0.89 0.63 2dqbB1 SER 195 H 0.01 0.70 -0.11 -0.55 8.46 8.52 2dqbB1 SER 195 HA 0.01 -0.03 0.38 -0.75 4.49 4.10 2dqbB1 SER 195 HB2 -0.01 0.14 0.10 -0.04 3.95 4.15 2dqbB1 SER 195 HB3 0.01 -0.14 -0.05 -0.04 3.93 3.71 2dqbB1 ASP 196 H 0.05 0.60 -0.19 -0.55 8.40 8.31 2dqbB1 ASP 196 HA 0.16 0.00 0.40 -0.75 4.63 4.44 2dqbB1 ASP 196 HB2 0.15 0.06 0.04 -0.04 2.71 2.92 2dqbB1 ASP 196 HB3 0.18 0.14 0.12 -0.04 2.70 3.10 2dqbB1 ALA 197 H 0.07 0.43 -0.28 -0.55 8.40 8.07 2dqbB1 ALA 197 HA 0.10 0.02 0.41 -0.75 4.34 4.12 2dqbB1 ALA 197 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2dqbB1 ILE 198 H -0.02 0.50 -0.14 -0.55 8.25 8.04 2dqbB1 ILE 198 HA -0.27 -0.01 0.44 -0.75 4.18 3.59 2dqbB1 ILE 198 HB -0.01 0.11 0.17 -0.04 1.89 2.12 2dqbB1 ILE 198 HG12 -0.13 -0.09 -0.01 -0.04 1.49 1.22 2dqbB1 ILE 198 HG13 -0.15 0.02 0.01 -0.04 1.21 1.05 2dqbB1 ILE 198 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.79 2dqbB1 ILE 198 HD13 0.04 -0.00 -0.20 -0.04 0.88 0.68 2dqbB1 ALA 199 H 0.04 0.75 -0.13 -0.55 8.40 8.51 2dqbB1 ALA 199 HA -0.02 -0.05 0.34 -0.75 4.34 3.85 2dqbB1 ALA 199 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 2dqbB1 TYR 200 H 0.32 0.63 -0.19 -0.55 8.29 8.49 2dqbB1 TYR 200 HA 0.31 -0.02 0.36 -0.75 4.56 4.46 2dqbB1 TYR 200 HB2 0.12 0.18 0.22 -0.04 3.06 3.54 2dqbB1 TYR 200 HB3 0.08 -0.01 -0.01 -0.04 2.98 3.00 2dqbB1 TYR 200 HD2 0.19 0.06 -0.05 -0.04 7.15 7.31 2dqbB1 TYR 200 HE2 0.10 -0.01 -0.04 -0.04 6.85 6.86 2dqbB1 ALA 201 H 0.12 0.54 -0.08 -0.55 8.40 8.43 2dqbB1 ALA 201 HA 0.13 0.03 0.42 -0.75 4.34 4.16 2dqbB1 ALA 201 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2dqbB1 ALA 202 H -0.02 0.56 -0.18 -0.55 8.40 8.21 2dqbB1 ALA 202 HA 0.01 0.02 0.45 -0.75 4.34 4.06 2dqbB1 ALA 202 HB3 -0.23 0.02 0.06 -0.04 1.41 1.22 2dqbB1 HIS 203 H -0.11 0.71 -0.03 -0.55 8.41 8.43 2dqbB1 HIS 203 HA 0.02 0.02 0.78 -0.75 4.63 4.69 2dqbB1 HIS 203 HB2 0.01 0.16 0.09 -0.04 3.26 3.49 2dqbB1 HIS 203 HB3 0.00 -0.07 0.10 -0.04 3.20 3.19 2dqbB1 HIS 203 HD2 -0.08 0.03 0.03 -0.04 6.97 6.90 2dqbB1 HIS 203 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 2dqbB1 ASP 204 H 0.04 0.61 -0.11 -0.55 8.40 8.40 2dqbB1 ASP 204 HA -0.26 0.04 0.51 -0.75 4.63 4.17 2dqbB1 ASP 204 HB2 0.05 0.12 0.14 -0.04 2.71 2.98 2dqbB1 ASP 204 HB3 -0.29 -0.06 -0.01 -0.04 2.70 2.30 2dqbB1 LEU 205 H 0.01 0.36 -0.32 -0.55 8.37 7.87 2dqbB1 LEU 205 HA -0.02 0.05 0.41 -0.75 4.35 4.03 2dqbB1 LEU 205 HB2 0.12 0.13 0.13 -0.04 1.64 1.97 2dqbB1 LEU 205 HB3 0.11 0.13 0.15 -0.04 1.64 1.98 2dqbB1 LEU 205 HG 0.41 -0.04 -0.18 -0.04 1.64 1.78 2dqbB1 LEU 205 HD13 0.29 -0.01 -0.04 -0.04 0.93 1.13 2dqbB1 LEU 205 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 2dqbB1 ASP 206 H 0.08 0.38 -0.09 -0.55 8.40 8.23 2dqbB1 ASP 206 HA 0.20 -0.00 0.36 -0.75 4.63 4.43 2dqbB1 ASP 206 HB2 0.12 0.07 0.15 -0.04 2.71 3.02 2dqbB1 ASP 206 HB3 0.15 0.05 0.15 -0.04 2.70 3.00 2dqbB1 ASP 207 H 0.01 0.58 -0.19 -0.55 8.40 8.25 2dqbB1 ASP 207 HA -0.00 0.01 0.41 -0.75 4.63 4.29 2dqbB1 ASP 207 HB2 -0.09 0.09 0.21 -0.04 2.71 2.89 2dqbB1 ASP 207 HB3 0.08 0.01 0.05 -0.04 2.70 2.80 2dqbB1 GLY 208 H -0.23 0.62 -0.22 -0.55 8.43 8.06 2dqbB1 GLY 208 HA2 0.30 -0.01 0.31 -0.51 4.01 4.09 2dqbB1 GLY 208 HA3 -0.13 0.07 0.29 -0.51 4.01 3.73 2dqbB1 PHE 209 H 0.09 0.45 -0.34 -0.55 8.34 7.99 2dqbB1 PHE 209 HA 0.09 0.13 0.55 -0.75 4.62 4.64 2dqbB1 PHE 209 HB2 0.03 0.10 0.18 -0.04 3.15 3.42 2dqbB1 PHE 209 HB3 0.04 -0.04 -0.00 -0.04 3.06 3.01 2dqbB1 PHE 209 HD2 0.07 0.13 -0.07 -0.04 7.28 7.38 2dqbB1 PHE 209 HE2 0.11 -0.11 -0.47 -0.04 7.38 6.86 2dqbB1 PHE 209 HZ 0.11 -0.10 -0.24 -0.04 7.32 7.05 2dqbB1 ARG 210 H 0.15 0.49 0.11 -0.55 8.46 8.65 2dqbB1 ARG 210 HA 0.06 -0.04 0.41 -0.75 4.34 4.01 2dqbB1 ARG 210 HB2 -0.04 0.07 0.18 -0.04 1.90 2.08 2dqbB1 ARG 210 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.79 2dqbB1 ARG 210 HG2 0.07 -0.07 0.17 -0.04 1.67 1.81 2dqbB1 ARG 210 HG3 0.03 0.06 0.01 -0.04 1.67 1.73 2dqbB1 ARG 210 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 2dqbB1 ARG 210 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 2dqbB1 ALA 211 H -0.04 0.60 -0.16 -0.55 8.40 8.25 2dqbB1 ALA 211 HA -0.11 0.02 0.36 -0.75 4.34 3.86 2dqbB1 ALA 211 HB3 -0.21 -0.01 0.09 -0.04 1.41 1.25 2dqbB1 GLY 212 H 0.06 0.78 -0.75 -0.55 8.43 7.97 2dqbB1 GLY 212 HA2 0.13 0.04 0.36 -0.51 4.01 4.04 2dqbB1 GLY 212 HA3 0.07 -0.06 0.38 -0.51 4.01 3.89 2dqbB1 LEU 213 H 0.02 0.39 -0.22 -0.55 8.37 8.02 2dqbB1 LEU 213 HA -0.13 0.07 0.68 -0.75 4.35 4.22 2dqbB1 LEU 213 HB2 0.04 -0.01 0.10 -0.04 1.64 1.73 2dqbB1 LEU 213 HB3 -0.27 -0.02 0.10 -0.04 1.64 1.41 2dqbB1 LEU 213 HG -0.10 0.23 -0.12 -0.04 1.64 1.62 2dqbB1 LEU 213 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2dqbB1 LEU 213 HD23 -0.69 -0.03 0.01 -0.04 0.89 0.14 2dqbB1 LEU 214 H -0.07 0.44 -0.07 -0.55 8.37 8.12 2dqbB1 LEU 214 HA -0.15 0.12 0.70 -0.75 4.35 4.27 2dqbB1 LEU 214 HB2 -1.01 -0.02 -0.33 -0.04 1.64 0.24 2dqbB1 LEU 214 HB3 -0.92 -0.05 -0.17 -0.04 1.64 0.47 2dqbB1 LEU 214 HG -0.08 -0.02 -0.17 -0.04 1.64 1.33 2dqbB1 LEU 214 HD13 -0.29 0.02 -0.04 -0.04 0.93 0.58 2dqbB1 LEU 214 HD23 -0.12 0.03 -0.21 -0.04 0.89 0.55 2dqbB1 HIS 215 H 0.09 0.13 0.10 -0.55 8.41 8.19 2dqbB1 HIS 215 HA 0.25 0.33 0.93 -0.75 4.63 5.38 2dqbB1 HIS 215 HB2 0.12 -0.07 0.05 -0.04 3.26 3.31 2dqbB1 HIS 215 HB3 0.13 0.02 -0.09 -0.04 3.20 3.22 2dqbB1 HIS 215 HD2 0.09 0.14 -0.80 -0.04 6.97 6.36 2dqbB1 HIS 215 HE1 0.06 -0.04 -0.02 -0.04 7.75 7.71 2dqbB1 PRO 216 HA 0.23 -0.01 0.48 -0.51 4.44 4.63 2dqbB1 PRO 216 HB2 0.00 0.03 0.13 -0.04 2.28 2.41 2dqbB1 PRO 216 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 2dqbB1 PRO 216 HG2 0.06 0.03 0.18 -0.04 2.03 2.26 2dqbB1 PRO 216 HG3 0.04 0.07 0.12 -0.04 2.03 2.21 2dqbB1 PRO 216 HD2 0.13 0.12 0.17 -0.04 3.68 4.06 2dqbB1 PRO 216 HD3 0.31 0.26 0.21 -0.04 3.65 4.39 2dqbB1 GLU 217 H 0.20 -0.04 0.36 -0.55 8.60 8.56 2dqbB1 GLU 217 HA 0.07 0.07 0.38 -0.75 4.29 4.05 2dqbB1 GLU 218 H 0.22 0.59 0.19 -0.55 8.60 9.05 2dqbB1 GLU 218 HA 0.15 0.14 0.51 -0.75 4.29 4.34 2dqbB1 GLU 218 HB2 0.33 0.15 0.17 -0.04 2.09 2.70 2dqbB1 GLU 218 HB3 0.50 0.03 0.11 -0.04 1.99 2.59 2dqbB1 GLU 218 HG2 0.15 0.02 0.04 -0.04 2.34 2.51 2dqbB1 GLU 218 HG3 0.20 -0.03 0.06 -0.04 2.34 2.52 2dqbB1 LEU 219 H 0.13 -0.17 -0.21 -0.55 8.37 7.57 2dqbB1 LEU 219 HA -0.13 0.11 0.34 -0.75 4.35 3.91 2dqbB1 LEU 219 HB2 0.03 -0.03 -0.05 -0.04 1.64 1.55 2dqbB1 LEU 219 HB3 -0.02 0.09 -0.21 -0.04 1.64 1.46 2dqbB1 LEU 219 HG 0.27 -0.07 0.00 -0.04 1.64 1.80 2dqbB1 LEU 219 HD13 -0.06 0.03 -0.11 -0.04 0.93 0.76 2dqbB1 LEU 219 HD23 0.14 0.02 -0.09 -0.04 0.89 0.92 2dqbB1 LYS 220 H 0.00 0.23 -0.33 -0.55 8.42 7.77 2dqbB1 LYS 220 HA -0.04 0.03 0.27 -0.75 4.32 3.83 2dqbB1 LYS 220 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.88 2dqbB1 LYS 220 HB3 0.01 0.13 -0.02 -0.04 1.79 1.87 2dqbB1 LYS 220 HG2 0.00 0.00 -0.00 -0.04 1.46 1.42 2dqbB1 LYS 220 HG3 -0.00 0.01 -0.06 -0.04 1.46 1.36 2dqbB1 LYS 220 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2dqbB1 LYS 220 HD3 -0.03 -0.03 0.08 -0.04 1.68 1.67 2dqbB1 LYS 220 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 2dqbB1 LYS 220 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dqbB1 GLU 221 H -0.08 0.29 -1.02 -0.55 8.60 7.24 2dqbB1 GLU 221 HA -0.01 0.03 0.39 -0.75 4.29 3.94 2dqbB1 GLU 221 HB2 0.07 -0.08 0.11 -0.04 2.09 2.15 2dqbB1 GLU 221 HB3 -0.25 0.21 0.09 -0.04 1.99 2.00 2dqbB1 GLU 221 HG2 0.44 0.01 0.03 -0.04 2.34 2.78 2dqbB1 GLU 221 HG3 0.11 -0.04 0.09 -0.04 2.34 2.45 2dqbB1 VAL 222 H -0.18 0.67 -0.32 -0.55 8.24 7.86 2dqbB1 VAL 222 HA -0.08 0.16 0.86 -0.75 4.13 4.31 2dqbB1 VAL 222 HB -0.27 0.02 0.16 -0.04 2.12 2.00 2dqbB1 VAL 222 HG13 -0.05 -0.09 -0.09 -0.04 0.97 0.70 2dqbB1 VAL 222 HG23 -0.36 0.04 -0.17 -0.04 0.95 0.41 2dqbB1 GLU 223 H -0.04 0.23 0.04 -0.55 8.60 8.29 2dqbB1 GLU 223 HA -0.05 0.11 0.29 -0.75 4.29 3.89 2dqbB1 GLU 223 HB2 -0.02 0.08 0.11 -0.04 2.09 2.21 2dqbB1 GLU 223 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.95 2dqbB1 GLU 223 HG2 -0.05 -0.02 -0.15 -0.04 2.34 2.08 2dqbB1 GLU 223 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 2dqbB1 LEU 224 H -0.07 0.09 -0.18 -0.55 8.37 7.66 2dqbB1 LEU 224 HA -0.18 0.06 0.40 -0.75 4.35 3.88 2dqbB1 LEU 224 HB2 -0.16 -0.02 0.09 -0.04 1.64 1.51 2dqbB1 LEU 224 HB3 -0.10 -0.01 0.04 -0.04 1.64 1.53 2dqbB1 LEU 224 HG -0.34 0.05 -0.25 -0.04 1.64 1.06 2dqbB1 LEU 224 HD13 -0.94 -0.00 0.02 -0.04 0.93 -0.04 2dqbB1 LEU 224 HD23 -0.35 0.00 -0.06 -0.04 0.89 0.44 2dqbB1 LEU 225 H -0.10 0.11 -0.20 -0.55 8.37 7.64 2dqbB1 LEU 225 HA -0.08 -0.01 0.31 -0.75 4.35 3.82 2dqbB1 LEU 225 HB2 -0.12 0.25 0.17 -0.04 1.64 1.90 2dqbB1 LEU 225 HB3 -0.05 -0.06 -0.05 -0.04 1.64 1.44 2dqbB1 LEU 225 HG -0.08 -0.07 0.04 -0.04 1.64 1.48 2dqbB1 LEU 225 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.76 2dqbB1 LEU 225 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2dqbB1 GLN 226 H -0.08 0.56 -0.12 -0.55 8.47 8.28 2dqbB1 GLN 226 HA -0.05 -0.04 0.23 -0.75 4.36 3.75 2dqbB1 GLN 226 HB2 -0.04 -0.08 -0.02 -0.04 2.15 1.97 2dqbB1 GLN 226 HB3 -0.06 0.03 -0.08 -0.04 2.02 1.87 2dqbB1 GLN 226 HG2 -0.06 0.29 0.17 -0.04 2.40 2.75 2dqbB1 GLN 226 HG3 -0.04 -0.03 -0.23 -0.04 2.39 2.05 2dqbB1 GLN 226 HE21 -0.03 0.07 -0.11 -0.04 6.97 6.86 2dqbB1 GLN 226 HE22 -0.06 -0.10 -0.79 -0.04 7.69 6.70 2dqbB1 ALA 227 H -0.08 0.60 -0.17 -0.55 8.40 8.21 2dqbB1 ALA 227 HA -0.05 -0.07 0.36 -0.75 4.34 3.82 2dqbB1 ALA 227 HB3 -0.09 -0.00 0.12 -0.04 1.41 1.40 2dqbB1 LEU 228 H -0.11 0.43 -0.03 -0.55 8.37 8.11 2dqbB1 LEU 228 HA -0.06 -0.04 0.33 -0.75 4.35 3.83 2dqbB1 LEU 228 HB2 -0.09 0.16 0.03 -0.04 1.64 1.70 2dqbB1 LEU 228 HB3 -0.07 -0.10 0.03 -0.04 1.64 1.47 2dqbB1 LEU 228 HG -0.18 0.10 0.08 -0.04 1.64 1.60 2dqbB1 LEU 228 HD13 -0.16 -0.02 -0.11 -0.04 0.93 0.60 2dqbB1 LEU 228 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.70 2dqbB1 ALA 229 H -0.04 0.07 -0.05 -0.55 8.40 7.83 2dqbB1 ALA 229 HA -0.04 -0.04 0.33 -0.75 4.34 3.83 2dqbB1 ALA 229 HB3 -0.05 0.10 0.06 -0.04 1.41 1.48 2dqbB1 LEU 230 H -0.04 0.84 -0.52 -0.55 8.37 8.10 2dqbB1 LEU 230 HA -0.03 0.00 0.57 -0.75 4.35 4.14 2dqbB1 LEU 230 HB2 -0.03 0.53 0.22 -0.04 1.64 2.32 2dqbB1 LEU 230 HB3 -0.03 -0.10 0.01 -0.04 1.64 1.48 2dqbB1 LEU 230 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 2dqbB1 LEU 230 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 2dqbB1 LEU 230 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.86 2dqbB1 GLU 231 H -0.04 0.52 -0.07 -0.55 8.60 8.47 2dqbB1 GLU 231 HA -0.02 0.14 0.54 -0.75 4.29 4.19 2dqbB1 GLU 231 HB2 -0.04 0.04 0.03 -0.04 2.09 2.08 2dqbB1 GLU 231 HB3 -0.02 -0.07 0.16 -0.04 1.99 2.02 2dqbB1 GLU 231 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.21 2dqbB1 GLU 231 HG3 -0.03 -0.01 -0.15 -0.04 2.34 2.11 2dqbB1 GLU 232 H -0.03 0.57 -0.75 -0.55 8.60 7.84 2dqbB1 GLU 232 HA -0.02 0.17 0.47 -0.75 4.29 4.15 2dqbB1 GLU 232 HB2 -0.03 -0.21 -0.22 -0.04 2.09 1.60 2dqbB1 GLU 232 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 2dqbB1 GLU 232 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.21 2dqbB1 GLU 232 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 2dqbB1 GLU 241 HA -0.03 0.02 0.25 -0.75 4.29 3.78 2dqbB1 LEU 242 H -0.02 0.25 0.15 -0.55 8.37 8.20 2dqbB1 LEU 242 HA -0.02 0.06 0.45 -0.75 4.35 4.10 2dqbB1 LEU 242 HB2 -0.02 0.04 0.19 -0.04 1.64 1.81 2dqbB1 LEU 242 HB3 -0.02 0.04 0.01 -0.04 1.64 1.63 2dqbB1 LEU 242 HG -0.01 0.01 0.07 -0.04 1.64 1.67 2dqbB1 LEU 242 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2dqbB1 LEU 242 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.90 2dqbB1 ASP 243 H -0.04 0.20 0.08 -0.55 8.40 8.09 2dqbB1 ASP 243 HA -0.04 0.09 0.49 -0.75 4.63 4.41 2dqbB1 ASP 243 HB2 -0.08 0.02 0.10 -0.04 2.71 2.71 2dqbB1 ASP 243 HB3 -0.07 0.05 -0.86 -0.04 2.70 1.77 2dqbB1 ARG 244 H -0.08 0.17 -0.24 -0.55 8.46 7.75 2dqbB1 ARG 244 HA -0.13 0.02 0.31 -0.75 4.34 3.79 2dqbB1 ARG 244 HB2 -0.20 0.01 0.08 -0.04 1.90 1.75 2dqbB1 ARG 244 HB3 -0.07 0.15 0.15 -0.04 1.80 1.99 2dqbB1 ARG 244 HG2 -0.00 0.01 -0.22 -0.04 1.67 1.42 2dqbB1 ARG 244 HG3 -0.04 -0.07 -0.01 -0.04 1.67 1.51 2dqbB1 ARG 244 HD2 0.10 0.03 0.07 -0.04 3.22 3.37 2dqbB1 ARG 244 HD3 -0.03 0.00 0.02 -0.04 3.22 3.17 2dqbB1 ARG 245 H -0.03 0.59 -0.19 -0.55 8.46 8.28 2dqbB1 ARG 245 HA 0.01 0.00 0.38 -0.75 4.34 3.98 2dqbB1 ARG 245 HB2 -0.01 0.07 0.12 -0.04 1.90 2.05 2dqbB1 ARG 245 HB3 0.01 -0.04 0.04 -0.04 1.80 1.76 2dqbB1 ARG 245 HG2 0.01 -0.04 0.00 -0.04 1.67 1.60 2dqbB1 ARG 245 HG3 -0.01 0.31 0.06 -0.04 1.67 1.99 2dqbB1 ARG 245 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.05 2dqbB1 ARG 245 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2dqbB1 VAL 246 H -0.02 0.49 -0.23 -0.55 8.24 7.93 2dqbB1 VAL 246 HA -0.01 -0.00 0.45 -0.75 4.13 3.82 2dqbB1 VAL 246 HB -0.03 0.17 0.24 -0.04 2.12 2.45 2dqbB1 VAL 246 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.80 2dqbB1 VAL 246 HG23 -0.02 0.12 0.12 -0.04 0.95 1.13 2dqbB1 LEU 247 H -0.04 0.71 -0.03 -0.55 8.37 8.47 2dqbB1 LEU 247 HA -0.03 -0.03 0.31 -0.75 4.35 3.84 2dqbB1 LEU 247 HB2 -0.06 0.11 0.05 -0.04 1.64 1.70 2dqbB1 LEU 247 HB3 -0.04 0.06 0.08 -0.04 1.64 1.70 2dqbB1 LEU 247 HG -0.05 0.04 -0.11 -0.04 1.64 1.47 2dqbB1 LEU 247 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2dqbB1 LEU 247 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 2dqbB1 VAL 248 H -0.00 0.79 -0.09 -0.55 8.24 8.39 2dqbB1 VAL 248 HA 0.03 0.00 0.37 -0.75 4.13 3.77 2dqbB1 VAL 248 HB 0.04 0.06 0.14 -0.04 2.12 2.31 2dqbB1 VAL 248 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 2dqbB1 VAL 248 HG23 0.05 0.05 0.04 -0.04 0.95 1.05 2dqbB1 ARG 249 H 0.02 0.67 -0.06 -0.55 8.46 8.53 2dqbB1 ARG 249 HA 0.03 -0.03 0.44 -0.75 4.34 4.02 2dqbB1 ARG 249 HB2 0.02 0.04 0.18 -0.04 1.90 2.10 2dqbB1 ARG 249 HB3 0.01 0.11 0.21 -0.04 1.80 2.09 2dqbB1 ARG 249 HG2 0.02 -0.06 -0.11 -0.04 1.67 1.48 2dqbB1 ARG 249 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 2dqbB1 ARG 249 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 2dqbB1 ARG 249 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 2dqbB1 GLN 250 H 0.00 0.78 -0.14 -0.55 8.47 8.57 2dqbB1 GLN 250 HA 0.01 -0.04 0.45 -0.75 4.36 4.03 2dqbB1 GLN 250 HB2 -0.02 0.14 0.12 -0.04 2.15 2.35 2dqbB1 GLN 250 HB3 -0.02 -0.09 0.04 -0.04 2.02 1.91 2dqbB1 GLN 250 HG2 -0.01 0.26 0.05 -0.04 2.40 2.66 2dqbB1 GLN 250 HG3 -0.02 -0.07 -0.03 -0.04 2.39 2.22 2dqbB1 GLN 250 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2dqbB1 GLN 250 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 2dqbB1 LEU 251 H 0.01 0.61 -0.16 -0.55 8.37 8.28 2dqbB1 LEU 251 HA -0.06 -0.02 0.46 -0.75 4.35 3.98 2dqbB1 LEU 251 HB2 0.04 0.19 0.23 -0.04 1.64 2.07 2dqbB1 LEU 251 HB3 0.14 -0.04 -0.04 -0.04 1.64 1.67 2dqbB1 LEU 251 HG -0.01 0.02 -0.03 -0.04 1.64 1.59 2dqbB1 LEU 251 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 2dqbB1 LEU 251 HD23 0.12 -0.03 -0.03 -0.04 0.89 0.91 2dqbB1 LEU 252 H 0.06 0.57 -0.06 -0.55 8.37 8.40 2dqbB1 LEU 252 HA 0.18 -0.01 0.38 -0.75 4.35 4.15 2dqbB1 LEU 252 HB2 0.05 0.17 0.17 -0.04 1.64 1.98 2dqbB1 LEU 252 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 2dqbB1 LEU 252 HG -0.01 0.06 0.04 -0.04 1.64 1.69 2dqbB1 LEU 252 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2dqbB1 LEU 252 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2dqbB1 GLY 253 H 0.05 0.54 -0.14 -0.55 8.43 8.34 2dqbB1 GLY 253 HA2 0.03 -0.00 0.47 -0.51 4.01 4.00 2dqbB1 GLY 253 HA3 0.03 0.08 0.32 -0.51 4.01 3.92 2dqbB1 TYR 254 H 0.08 0.63 -0.11 -0.55 8.29 8.34 2dqbB1 TYR 254 HA -0.11 -0.04 0.36 -0.75 4.56 4.01 2dqbB1 TYR 254 HB2 -0.20 0.07 0.18 -0.04 3.06 3.06 2dqbB1 TYR 254 HB3 -0.42 0.21 0.24 -0.04 2.98 2.97 2dqbB1 TYR 254 HD2 -0.97 0.04 -0.03 -0.04 7.15 6.16 2dqbB1 TYR 254 HE2 -0.24 -0.02 -0.01 -0.04 6.85 6.54 2dqbB1 PHE 255 H 0.06 0.50 -0.18 -0.55 8.34 8.17 2dqbB1 PHE 255 HA -0.15 -0.02 0.52 -0.75 4.62 4.22 2dqbB1 PHE 255 HB2 0.05 0.10 0.14 -0.04 3.15 3.40 2dqbB1 PHE 255 HB3 0.02 -0.04 -0.00 -0.04 3.06 3.00 2dqbB1 PHE 255 HD2 0.07 0.01 -0.02 -0.04 7.28 7.30 2dqbB1 PHE 255 HE2 0.14 0.04 -0.01 -0.04 7.38 7.51 2dqbB1 PHE 255 HZ 0.11 -0.04 -0.14 -0.04 7.32 7.21 2dqbB1 ILE 256 H 0.11 0.70 0.05 -0.55 8.25 8.57 2dqbB1 ILE 256 HA 0.06 -0.00 0.44 -0.75 4.18 3.92 2dqbB1 ILE 256 HB 0.04 0.06 0.18 -0.04 1.89 2.13 2dqbB1 ILE 256 HG12 0.06 -0.07 0.07 -0.04 1.49 1.51 2dqbB1 ILE 256 HG13 0.09 0.34 0.19 -0.04 1.21 1.79 2dqbB1 ILE 256 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2dqbB1 ILE 256 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 2dqbB1 THR 257 H -0.03 0.77 -0.07 -0.55 8.28 8.40 2dqbB1 THR 257 HA -0.03 0.02 0.49 -0.75 4.39 4.12 2dqbB1 THR 257 HB -0.10 0.13 0.14 -0.04 4.32 4.46 2dqbB1 THR 257 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 2dqbB1 ALA 258 H -0.20 0.60 0.01 -0.55 8.40 8.26 2dqbB1 ALA 258 HA -0.12 -0.07 0.40 -0.75 4.34 3.80 2dqbB1 ALA 258 HB3 -0.26 0.05 0.23 -0.04 1.41 1.39 2dqbB1 ALA 259 H -0.00 0.68 -0.22 -0.55 8.40 8.31 2dqbB1 ALA 259 HA 0.01 0.12 0.55 -0.75 4.34 4.27 2dqbB1 ALA 259 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 2dqbB1 ILE 260 H 0.00 0.64 -0.02 -0.55 8.25 8.32 2dqbB1 ILE 260 HA 0.02 -0.00 0.46 -0.75 4.18 3.90 2dqbB1 ILE 260 HB -0.01 0.07 0.21 -0.04 1.89 2.12 2dqbB1 ILE 260 HG12 0.01 -0.05 0.07 -0.04 1.49 1.49 2dqbB1 ILE 260 HG13 0.01 0.32 0.17 -0.04 1.21 1.66 2dqbB1 ILE 260 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2dqbB1 ILE 260 HD13 0.00 -0.04 -0.03 -0.04 0.88 0.77 2dqbB1 GLU 261 H -0.01 0.55 -0.10 -0.55 8.60 8.49 2dqbB1 GLU 261 HA 0.04 0.05 0.42 -0.75 4.29 4.05 2dqbB1 GLU 261 HB2 -0.01 0.08 0.21 -0.04 2.09 2.32 2dqbB1 GLU 261 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 2dqbB1 GLU 261 HG2 -0.03 0.22 0.04 -0.04 2.34 2.53 2dqbB1 GLU 261 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 2dqbB1 ALA 262 H 0.00 0.67 0.07 -0.55 8.40 8.59 2dqbB1 ALA 262 HA 0.01 -0.05 0.39 -0.75 4.34 3.94 2dqbB1 ALA 262 HB3 0.00 0.05 -0.15 -0.04 1.41 1.27 2dqbB1 THR 263 H 0.01 0.62 -0.19 -0.55 8.28 8.18 2dqbB1 THR 263 HA -0.03 0.10 0.41 -0.75 4.39 4.12 2dqbB1 THR 263 HB 0.02 0.16 0.12 -0.04 4.32 4.58 2dqbB1 THR 263 HG23 -0.04 -0.03 -0.18 -0.04 1.22 0.93 2dqbB1 HIS 264 H 0.10 0.47 -0.26 -0.55 8.41 8.18 2dqbB1 HIS 264 HA -0.05 0.01 0.49 -0.75 4.63 4.32 2dqbB1 HIS 264 HB2 0.01 0.05 0.17 -0.04 3.26 3.45 2dqbB1 HIS 264 HB3 -0.01 0.19 0.26 -0.04 3.20 3.60 2dqbB1 HIS 264 HD2 0.05 0.01 0.05 -0.04 6.97 7.03 2dqbB1 HIS 264 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 2dqbB1 ARG 265 H -0.02 0.44 -0.12 -0.55 8.46 8.21 2dqbB1 ARG 265 HA -0.23 0.02 0.43 -0.75 4.34 3.81 2dqbB1 ARG 265 HB2 -0.03 0.10 0.23 -0.04 1.90 2.16 2dqbB1 ARG 265 HB3 -0.05 -0.05 0.04 -0.04 1.80 1.70 2dqbB1 ARG 265 HG2 -0.00 -0.03 0.04 -0.04 1.67 1.64 2dqbB1 ARG 265 HG3 0.05 0.21 0.06 -0.04 1.67 1.95 2dqbB1 ARG 265 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 2dqbB1 ARG 265 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 2dqbB1 ARG 266 H -0.07 0.56 0.01 -0.55 8.46 8.40 2dqbB1 ARG 266 HA -0.06 -0.05 0.37 -0.75 4.34 3.85 2dqbB1 ARG 266 HB2 -0.08 0.12 0.15 -0.04 1.90 2.05 2dqbB1 ARG 266 HB3 -0.06 -0.06 0.05 -0.04 1.80 1.69 2dqbB1 ARG 266 HG2 -0.03 0.15 0.13 -0.04 1.67 1.88 2dqbB1 ARG 266 HG3 -0.03 0.22 0.04 -0.04 1.67 1.86 2dqbB1 ARG 266 HD2 -0.01 0.05 0.04 -0.04 3.22 3.26 2dqbB1 ARG 266 HD3 -0.02 -0.08 0.04 -0.04 3.22 3.12 2dqbB1 VAL 267 H -0.17 0.53 -0.31 -0.55 8.24 7.73 2dqbB1 VAL 267 HA -0.27 -0.09 0.40 -0.75 4.13 3.43 2dqbB1 VAL 267 HB -0.28 0.14 0.12 -0.04 2.12 2.06 2dqbB1 VAL 267 HG13 -0.84 -0.03 -0.07 -0.04 0.97 -0.01 2dqbB1 VAL 267 HG23 -0.30 0.12 0.03 -0.04 0.95 0.76 2dqbB1 GLU 268 H -0.26 0.47 -0.11 -0.55 8.60 8.15 2dqbB1 GLU 268 HA -0.11 0.02 0.49 -0.75 4.29 3.94 2dqbB1 GLU 268 HB2 -0.27 0.06 0.24 -0.04 2.09 2.08 2dqbB1 GLU 268 HB3 -0.11 -0.09 -0.01 -0.04 1.99 1.74 2dqbB1 GLU 268 HG2 -0.45 0.07 0.05 -0.04 2.34 1.97 2dqbB1 GLU 268 HG3 -0.20 -0.11 0.02 -0.04 2.34 2.01 2dqbB1 GLU 269 H -0.11 0.64 0.03 -0.55 8.60 8.62 2dqbB1 GLU 269 HA -0.04 -0.08 0.38 -0.75 4.29 3.80 2dqbB1 GLU 269 HB2 -0.05 0.04 0.10 -0.04 2.09 2.14 2dqbB1 GLU 269 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 2dqbB1 GLU 269 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 2dqbB1 GLU 269 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.27 2dqbB1 ALA 270 H -0.09 0.50 -0.05 -0.55 8.40 8.22 2dqbB1 ALA 270 HA 0.04 -0.06 0.40 -0.75 4.34 3.97 2dqbB1 ALA 270 HB3 -0.38 -0.01 0.11 -0.04 1.41 1.09 2dqbB1 GLY 271 H 0.02 0.02 0.13 -0.55 8.43 8.05 2dqbB1 GLY 271 HA2 -0.01 0.38 0.83 -0.51 4.01 4.70 2dqbB1 GLY 271 HA3 0.01 -0.09 0.36 -0.51 4.01 3.78 2dqbB1 VAL 272 H -0.13 0.08 -0.37 -0.55 8.24 7.27 2dqbB1 VAL 272 HA -0.01 -0.11 0.30 -0.75 4.13 3.55 2dqbB1 VAL 272 HB -0.03 -0.11 -0.05 -0.04 2.12 1.90 2dqbB1 VAL 272 HG13 -0.21 -0.03 -0.16 -0.04 0.97 0.53 2dqbB1 VAL 272 HG23 -0.24 0.03 0.00 -0.04 0.95 0.71 2dqbB1 GLN 273 H 0.04 0.04 0.17 -0.55 8.47 8.18 2dqbB1 GLN 273 HA 0.10 0.16 0.72 -0.75 4.36 4.58 2dqbB1 GLN 273 HB2 0.04 0.23 0.01 -0.04 2.15 2.38 2dqbB1 GLN 273 HB3 0.03 -0.07 0.09 -0.04 2.02 2.03 2dqbB1 GLN 273 HG2 0.02 -0.03 0.08 -0.04 2.40 2.43 2dqbB1 GLN 273 HG3 0.02 -0.05 0.19 -0.04 2.39 2.51 2dqbB1 GLN 273 HE21 0.02 0.02 0.05 -0.04 6.97 7.02 2dqbB1 GLN 273 HE22 0.01 -0.04 0.07 -0.04 7.69 7.69 2dqbB1 SER 274 H 0.08 0.16 -0.02 -0.55 8.46 8.13 2dqbB1 SER 274 HA 0.05 0.54 0.37 -0.75 4.49 4.70 2dqbB1 SER 274 HB2 0.02 -0.00 0.16 -0.04 3.95 4.09 2dqbB1 SER 274 HB3 0.03 0.28 -0.17 -0.04 3.93 4.02 2dqbB1 ALA 275 H 0.05 0.37 0.08 -0.55 8.40 8.35 2dqbB1 ALA 275 HA 0.07 0.15 0.31 -0.75 4.34 4.12 2dqbB1 ALA 275 HB3 0.05 0.02 -0.13 -0.04 1.41 1.31 2dqbB1 GLU 276 H 0.03 0.13 -0.18 -0.55 8.60 8.03 2dqbB1 GLU 276 HA 0.02 0.10 0.36 -0.75 4.29 4.01 2dqbB1 GLU 276 HB2 0.00 -0.00 0.08 -0.04 2.09 2.13 2dqbB1 GLU 276 HB3 0.01 0.03 -0.02 -0.04 1.99 1.98 2dqbB1 GLU 276 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 2dqbB1 GLU 276 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 2dqbB1 ALA 277 H 0.03 0.15 -0.44 -0.55 8.40 7.60 2dqbB1 ALA 277 HA 0.04 0.08 0.34 -0.75 4.34 4.05 2dqbB1 ALA 277 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2dqbB1 VAL 278 H 0.03 0.28 -0.12 -0.55 8.24 7.88 2dqbB1 VAL 278 HA -0.04 0.05 0.47 -0.75 4.13 3.86 2dqbB1 VAL 278 HB 0.03 0.04 0.17 -0.04 2.12 2.32 2dqbB1 VAL 278 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.84 2dqbB1 VAL 278 HG23 -0.01 0.01 0.07 -0.04 0.95 0.97 2dqbB1 ARG 279 H 0.04 0.31 -0.19 -0.55 8.46 8.07 2dqbB1 ARG 279 HA 0.04 0.05 0.35 -0.75 4.34 4.02 2dqbB1 ARG 279 HB2 0.03 0.19 0.21 -0.04 1.90 2.29 2dqbB1 ARG 279 HB3 0.04 0.03 0.01 -0.04 1.80 1.84 2dqbB1 ARG 279 HG2 0.06 -0.07 -0.20 -0.04 1.67 1.41 2dqbB1 ARG 279 HG3 0.04 0.08 -0.08 -0.04 1.67 1.67 2dqbB1 ARG 279 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.10 2dqbB1 ARG 279 HD3 0.06 0.15 -0.03 -0.04 3.22 3.35 2dqbB1 ARG 280 H 0.04 0.42 -0.07 -0.55 8.46 8.30 2dqbB1 ARG 280 HA 0.03 0.09 0.54 -0.75 4.34 4.25 2dqbB1 ARG 280 HB2 0.04 -0.01 0.04 -0.04 1.90 1.93 2dqbB1 ARG 280 HB3 0.02 -0.04 0.11 -0.04 1.80 1.86 2dqbB1 ARG 280 HG2 0.02 0.01 -0.02 -0.04 1.67 1.63 2dqbB1 ARG 280 HG3 0.02 0.04 0.05 -0.04 1.67 1.74 2dqbB1 ARG 280 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2dqbB1 ARG 280 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.10 2dqbB1 HIS 281 H 0.13 0.26 -0.54 -0.55 8.41 7.71 2dqbB1 HIS 281 HA -0.01 -0.03 0.44 -0.75 4.63 4.28 2dqbB1 HIS 281 HB2 -0.01 0.10 0.24 -0.04 3.26 3.56 2dqbB1 HIS 281 HB3 -0.01 0.16 0.15 -0.04 3.20 3.46 2dqbB1 HIS 281 HD2 -0.03 0.09 -0.07 -0.04 6.97 6.92 2dqbB1 HIS 281 HE1 -0.02 -0.08 0.07 -0.04 7.75 7.68 2dqbB1 PRO 282 HA -0.07 0.14 0.51 -0.51 4.44 4.51 2dqbB1 PRO 282 HB2 -0.12 -0.02 0.11 -0.04 2.28 2.21 2dqbB1 PRO 282 HB3 -0.12 0.02 0.14 -0.04 2.02 2.01 2dqbB1 PRO 282 HG2 -0.43 0.01 0.02 -0.04 2.03 1.58 2dqbB1 PRO 282 HG3 -0.27 -0.01 0.08 -0.04 2.03 1.79 2dqbB1 PRO 282 HD2 -1.28 0.03 0.25 -0.04 3.68 2.64 2dqbB1 PRO 282 HD3 -0.26 0.16 0.22 -0.04 3.65 3.74 2dqbB1 SER 283 H -0.00 0.21 -0.41 -0.55 8.46 7.72 2dqbB1 SER 283 HA 0.00 0.13 0.66 -0.75 4.49 4.53 2dqbB1 SER 283 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 2dqbB1 SER 283 HB3 -0.01 0.02 -0.16 -0.04 3.93 3.74 2dqbB1 ARG 284 H 0.02 0.11 0.13 -0.55 8.46 8.17 2dqbB1 ARG 284 HA 0.03 0.18 0.71 -0.75 4.34 4.51 2dqbB1 ARG 284 HB2 0.01 0.01 0.04 -0.04 1.90 1.91 2dqbB1 ARG 284 HB3 0.01 -0.09 0.07 -0.04 1.80 1.75 2dqbB1 ARG 284 HG2 0.01 0.05 -0.08 -0.04 1.67 1.61 2dqbB1 ARG 284 HG3 0.00 -0.01 0.04 -0.04 1.67 1.65 2dqbB1 ARG 284 HD2 0.01 0.11 0.04 -0.04 3.22 3.33 2dqbB1 ARG 284 HD3 -0.00 0.07 0.02 -0.04 3.22 3.26 2dqbB1 LEU 285 H -0.01 0.06 0.14 -0.55 8.37 8.01 2dqbB1 LEU 285 HA -0.03 0.19 0.70 -0.75 4.35 4.46 2dqbB1 LEU 285 HB2 -0.09 -0.09 0.08 -0.04 1.64 1.50 2dqbB1 LEU 285 HB3 -0.12 0.03 -0.07 -0.04 1.64 1.43 2dqbB1 LEU 285 HG -0.07 0.07 -0.14 -0.04 1.64 1.45 2dqbB1 LEU 285 HD13 -0.26 -0.01 -0.02 -0.04 0.93 0.59 2dqbB1 LEU 285 HD23 -0.16 0.02 -0.26 -0.04 0.89 0.44 2dqbB1 ALA 286 H -0.02 -0.01 0.06 -0.55 8.40 7.88 2dqbB1 ALA 286 HA -0.02 0.02 0.36 -0.75 4.34 3.95 2dqbB1 ALA 286 HB3 -0.00 0.00 -0.06 -0.04 1.41 1.31 2dqbB1 ALA 287 H -0.00 0.25 0.25 -0.55 8.40 8.35 2dqbB1 ALA 287 HA 0.00 0.10 0.57 -0.75 4.34 4.26 2dqbB1 ALA 287 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.25 2dqbB1 LEU 288 H 0.02 0.14 0.13 -0.55 8.37 8.11 2dqbB1 LEU 288 HA 0.03 0.25 0.74 -0.75 4.35 4.61 2dqbB1 LEU 288 HB2 0.05 0.00 0.01 -0.04 1.64 1.67 2dqbB1 LEU 288 HB3 0.11 -0.08 0.01 -0.04 1.64 1.63 2dqbB1 LEU 288 HG 0.02 0.00 -0.12 -0.04 1.64 1.50 2dqbB1 LEU 288 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 2dqbB1 LEU 288 HD23 0.07 0.03 -0.08 -0.04 0.89 0.88 2dqbB1 GLY 289 H 0.01 0.06 -0.02 -0.55 8.43 7.95 2dqbB1 GLY 289 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 2dqbB1 GLY 289 HA3 0.01 0.17 0.61 -0.51 4.01 4.29 2dqbB1 GLU 290 H 0.02 0.21 0.16 -0.55 8.60 8.43 2dqbB1 GLU 290 HA 0.03 0.09 0.30 -0.75 4.29 3.96 2dqbB1 GLU 290 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 2dqbB1 GLU 290 HB3 0.02 -0.01 0.15 -0.04 1.99 2.11 2dqbB1 GLU 290 HG2 0.03 0.01 -0.38 -0.04 2.34 1.95 2dqbB1 GLU 290 HG3 0.03 0.01 0.02 -0.04 2.34 2.35 2dqbB1 GLU 291 H 0.04 0.11 -0.08 -0.55 8.60 8.12 2dqbB1 GLU 291 HA 0.07 0.12 0.47 -0.75 4.29 4.19 2dqbB1 GLU 291 HB2 0.05 0.01 0.12 -0.04 2.09 2.22 2dqbB1 GLU 291 HB3 0.06 0.01 0.10 -0.04 1.99 2.13 2dqbB1 GLU 291 HG2 0.14 -0.01 -0.09 -0.04 2.34 2.34 2dqbB1 GLU 291 HG3 0.06 0.01 0.04 -0.04 2.34 2.42 2dqbB1 ALA 292 H 0.06 0.18 -0.13 -0.55 8.40 7.97 2dqbB1 ALA 292 HA 0.35 0.04 0.45 -0.75 4.34 4.43 2dqbB1 ALA 292 HB3 0.05 0.11 0.10 -0.04 1.41 1.63 2dqbB1 GLU 293 H 0.10 0.67 -0.20 -0.55 8.60 8.63 2dqbB1 GLU 293 HA 0.09 0.02 0.35 -0.75 4.29 4.00 2dqbB1 GLU 293 HB2 0.05 -0.06 -0.00 -0.04 2.09 2.03 2dqbB1 GLU 293 HB3 0.05 0.05 -0.00 -0.04 1.99 2.05 2dqbB1 GLU 293 HG2 0.02 0.00 -0.05 -0.04 2.34 2.27 2dqbB1 GLU 293 HG3 0.03 0.02 -0.15 -0.04 2.34 2.20 2dqbB1 LYS 294 H 0.09 0.39 -0.36 -0.55 8.42 7.99 2dqbB1 LYS 294 HA 0.06 0.06 0.46 -0.75 4.32 4.14 2dqbB1 LYS 294 HB2 0.07 0.15 0.19 -0.04 1.87 2.23 2dqbB1 LYS 294 HB3 0.05 -0.05 0.02 -0.04 1.79 1.76 2dqbB1 LYS 294 HG2 0.04 -0.03 0.04 -0.04 1.46 1.46 2dqbB1 LYS 294 HG3 0.04 0.06 0.09 -0.04 1.46 1.61 2dqbB1 LYS 294 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 2dqbB1 LYS 294 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2dqbB1 LYS 294 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.94 2dqbB1 LYS 294 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 2dqbB1 ALA 295 H 0.16 0.41 -0.13 -0.55 8.40 8.29 2dqbB1 ALA 295 HA 0.09 -0.02 0.48 -0.75 4.34 4.14 2dqbB1 ALA 295 HB3 0.18 0.02 0.13 -0.04 1.41 1.70 2dqbB1 LEU 296 H 0.30 0.77 -0.03 -0.55 8.37 8.86 2dqbB1 LEU 296 HA 0.11 -0.01 0.38 -0.75 4.35 4.07 2dqbB1 LEU 296 HB2 -0.11 0.00 0.08 -0.04 1.64 1.57 2dqbB1 LEU 296 HB3 0.03 0.10 0.14 -0.04 1.64 1.87 2dqbB1 LEU 296 HG -0.08 0.01 -0.19 -0.04 1.64 1.34 2dqbB1 LEU 296 HD13 -0.40 -0.00 -0.05 -0.04 0.93 0.44 2dqbB1 LEU 296 HD23 -0.13 -0.00 -0.06 -0.04 0.89 0.65 2dqbB1 LYS 297 H 0.07 0.52 -0.23 -0.55 8.42 8.22 2dqbB1 LYS 297 HA 0.02 0.00 0.37 -0.75 4.32 3.96 2dqbB1 LYS 297 HB2 0.05 0.15 0.22 -0.04 1.87 2.25 2dqbB1 LYS 297 HB3 0.03 -0.04 0.03 -0.04 1.79 1.76 2dqbB1 LYS 297 HG2 0.01 -0.05 0.06 -0.04 1.46 1.43 2dqbB1 LYS 297 HG3 0.03 0.30 0.13 -0.04 1.46 1.88 2dqbB1 LYS 297 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 2dqbB1 LYS 297 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 2dqbB1 LYS 297 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2dqbB1 LYS 297 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2dqbB1 ALA 298 H 0.07 0.54 -0.13 -0.55 8.40 8.33 2dqbB1 ALA 298 HA 0.07 0.02 0.49 -0.75 4.34 4.16 2dqbB1 ALA 298 HB3 0.05 0.01 0.17 -0.04 1.41 1.60 2dqbB1 LEU 299 H 0.11 0.76 0.02 -0.55 8.37 8.71 2dqbB1 LEU 299 HA 0.15 -0.03 0.45 -0.75 4.35 4.17 2dqbB1 LEU 299 HB2 0.15 -0.06 0.09 -0.04 1.64 1.78 2dqbB1 LEU 299 HB3 0.13 0.11 0.16 -0.04 1.64 1.99 2dqbB1 LEU 299 HG 0.16 0.01 -0.09 -0.04 1.64 1.68 2dqbB1 LEU 299 HD13 0.16 -0.02 0.05 -0.04 0.93 1.07 2dqbB1 LEU 299 HD23 0.19 -0.00 -0.08 -0.04 0.89 0.96 2dqbB1 LYS 300 H 0.08 0.67 -0.17 -0.55 8.42 8.44 2dqbB1 LYS 300 HA 0.08 -0.04 0.42 -0.75 4.32 4.04 2dqbB1 LYS 300 HB2 0.02 0.14 0.18 -0.04 1.87 2.17 2dqbB1 LYS 300 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 2dqbB1 LYS 300 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.35 2dqbB1 LYS 300 HG3 0.00 0.18 0.02 -0.04 1.46 1.62 2dqbB1 LYS 300 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.56 2dqbB1 LYS 300 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.49 2dqbB1 LYS 300 HE2 -0.03 -0.09 -0.40 -0.04 2.99 2.43 2dqbB1 LYS 300 HE3 -0.02 0.01 -0.12 -0.04 2.99 2.83 2dqbB1 ALA 301 H 0.07 0.55 0.00 -0.55 8.40 8.48 2dqbB1 ALA 301 HA 0.03 0.01 0.41 -0.75 4.34 4.04 2dqbB1 ALA 301 HB3 0.06 -0.00 0.14 -0.04 1.41 1.57 2dqbB1 PHE 302 H 0.24 0.47 -0.18 -0.55 8.34 8.31 2dqbB1 PHE 302 HA 0.05 0.01 0.43 -0.75 4.62 4.35 2dqbB1 PHE 302 HB2 0.05 0.01 0.07 -0.04 3.15 3.24 2dqbB1 PHE 302 HB3 0.06 0.10 0.16 -0.04 3.06 3.33 2dqbB1 PHE 302 HD2 0.05 0.05 -0.05 -0.04 7.28 7.28 2dqbB1 PHE 302 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.27 2dqbB1 PHE 302 HZ 0.02 -0.10 -0.14 -0.04 7.32 7.06 2dqbB1 LEU 303 H 0.21 0.55 -0.13 -0.55 8.37 8.45 2dqbB1 LEU 303 HA -0.10 -0.06 0.30 -0.75 4.35 3.73 2dqbB1 LEU 303 HB2 0.20 0.15 0.17 -0.04 1.64 2.13 2dqbB1 LEU 303 HB3 0.29 -0.12 0.11 -0.04 1.64 1.88 2dqbB1 LEU 303 HG 0.31 0.20 0.09 -0.04 1.64 2.20 2dqbB1 LEU 303 HD13 0.15 -0.01 -0.01 -0.04 0.93 1.03 2dqbB1 LEU 303 HD23 0.06 -0.03 -0.11 -0.04 0.89 0.77 2dqbB1 GLU 305 HA -0.01 -0.10 0.34 -0.75 4.29 3.76 2dqbB1 GLU 305 HB2 -0.02 0.17 0.19 -0.04 2.09 2.39 2dqbB1 GLU 305 HB3 -0.07 -0.03 -0.06 -0.04 1.99 1.80 2dqbB1 GLU 305 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 2dqbB1 GLU 305 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 2dqbB1 ARG 306 H -0.27 0.82 -0.23 -0.55 8.46 8.22 2dqbB1 ARG 306 HA -0.14 0.10 0.57 -0.75 4.34 4.12 2dqbB1 ARG 306 HB2 -0.79 -0.00 -0.00 -0.04 1.90 1.06 2dqbB1 ARG 306 HB3 -0.31 -0.07 0.03 -0.04 1.80 1.41 2dqbB1 ARG 306 HG2 -0.65 0.22 0.09 -0.04 1.67 1.29 2dqbB1 ARG 306 HG3 -0.52 -0.11 0.01 -0.04 1.67 1.00 2dqbB1 ARG 306 HD2 -0.14 0.04 -0.37 -0.04 3.22 2.71 2dqbB1 ARG 306 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.05 2dqbB1 PHE 307 H 0.05 0.57 0.08 -0.55 8.34 8.48 2dqbB1 PHE 307 HA -0.13 0.14 0.82 -0.75 4.62 4.71 2dqbB1 PHE 307 HB2 -0.14 -0.06 0.06 -0.04 3.15 2.96 2dqbB1 PHE 307 HB3 -0.09 0.08 0.24 -0.04 3.06 3.25 2dqbB1 PHE 307 HD2 -0.75 -0.01 -0.02 -0.04 7.28 6.46 2dqbB1 PHE 307 HE2 -0.24 -0.02 -0.06 -0.04 7.38 7.02 2dqbB1 PHE 307 HZ 0.02 0.00 -0.05 -0.04 7.32 7.25 2dqbB1 TYR 308 H 0.38 0.52 0.16 -0.55 8.29 8.81 2dqbB1 TYR 308 HA -0.18 0.02 0.37 -0.75 4.56 4.02 2dqbB1 TYR 308 HB2 0.03 0.11 -0.07 -0.04 3.06 3.09 2dqbB1 TYR 308 HB3 0.01 -0.03 0.00 -0.04 2.98 2.92 2dqbB1 TYR 308 HD2 0.12 0.11 0.06 -0.04 7.15 7.40 2dqbB1 TYR 308 HE2 0.22 -0.04 0.02 -0.04 6.85 7.00 2dqbB1 ARG 309 H 0.03 0.22 -0.51 -0.55 8.46 7.64 2dqbB1 ARG 309 HA -0.02 0.18 0.95 -0.75 4.34 4.70 2dqbB1 ARG 309 HB2 -0.01 0.22 0.10 -0.04 1.90 2.17 2dqbB1 ARG 309 HB3 -0.03 -0.06 0.18 -0.04 1.80 1.84 2dqbB1 ARG 309 HG2 0.01 0.03 -0.11 -0.04 1.67 1.55 2dqbB1 ARG 309 HG3 0.03 -0.03 -0.22 -0.04 1.67 1.41 2dqbB1 ARG 309 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.10 2dqbB1 ARG 309 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 2dqbB1 HIS 310 H -0.06 0.40 -0.37 -0.55 8.41 7.84 2dqbB1 HIS 310 HA -0.11 0.18 0.58 -0.75 4.63 4.53 2dqbB1 HIS 310 HB2 -0.19 0.38 0.23 -0.04 3.26 3.64 2dqbB1 HIS 310 HB3 -0.25 -0.17 0.19 -0.04 3.20 2.92 2dqbB1 HIS 310 HD2 -0.14 0.26 0.20 -0.04 6.97 7.24 2dqbB1 HIS 310 HE1 -0.05 -0.02 0.06 -0.04 7.75 7.70 2dqbB1 PRO 311 HA -0.04 0.07 0.37 -0.51 4.44 4.34 2dqbB1 PRO 311 HB2 -0.01 -0.00 0.10 -0.04 2.28 2.33 2dqbB1 PRO 311 HB3 -0.04 0.02 0.11 -0.04 2.02 2.06 2dqbB1 PRO 311 HG2 -0.21 0.03 0.13 -0.04 2.03 1.95 2dqbB1 PRO 311 HG3 -0.13 0.07 0.15 -0.04 2.03 2.07 2dqbB1 PRO 311 HD2 -1.12 0.10 0.26 -0.04 3.68 2.88 2dqbB1 PRO 311 HD3 -0.36 0.27 0.33 -0.04 3.65 3.85 2dqbB1 GLU 312 H 0.61 0.15 -0.30 -0.55 8.60 8.52 2dqbB1 GLU 312 HA -0.01 0.06 0.46 -0.75 4.29 4.05 2dqbB1 GLU 312 HB2 -0.26 0.05 0.04 -0.04 2.09 1.89 2dqbB1 GLU 312 HB3 -0.09 0.03 0.02 -0.04 1.99 1.90 2dqbB1 GLU 312 HG2 0.06 -0.05 -0.01 -0.04 2.34 2.30 2dqbB1 GLU 312 HG3 0.16 0.04 0.04 -0.04 2.34 2.55 2dqbB1 VAL 313 H -0.11 0.33 -0.12 -0.55 8.24 7.79 2dqbB1 VAL 313 HA -0.28 0.06 0.53 -0.75 4.13 3.68 2dqbB1 VAL 313 HB -0.29 0.14 0.09 -0.04 2.12 2.01 2dqbB1 VAL 313 HG13 -0.43 -0.03 -0.08 -0.04 0.97 0.40 2dqbB1 VAL 313 HG23 -0.72 -0.01 0.01 -0.04 0.95 0.19 2dqbB1 LEU 314 H -0.08 0.53 -0.18 -0.55 8.37 8.09 2dqbB1 LEU 314 HA -0.08 0.04 0.40 -0.75 4.35 3.96 2dqbB1 LEU 314 HB2 -0.05 0.14 -0.02 -0.04 1.64 1.68 2dqbB1 LEU 314 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.47 2dqbB1 LEU 314 HG -0.04 -0.07 0.01 -0.04 1.64 1.51 2dqbB1 LEU 314 HD13 -0.04 0.03 0.05 -0.04 0.93 0.93 2dqbB1 LEU 314 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 2dqbB1 ARG 315 H -0.06 0.41 -0.23 -0.55 8.46 8.02 2dqbB1 ARG 315 HA -0.06 0.02 0.40 -0.75 4.34 3.94 2dqbB1 ARG 315 HB2 -0.04 0.10 0.15 -0.04 1.90 2.06 2dqbB1 ARG 315 HB3 -0.06 0.10 0.16 -0.04 1.80 1.96 2dqbB1 ARG 315 HG2 -0.06 -0.03 -0.16 -0.04 1.67 1.39 2dqbB1 ARG 315 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.59 2dqbB1 ARG 315 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2dqbB1 ARG 315 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2dqbB1 GLU 316 H -0.11 0.42 -0.16 -0.55 8.60 8.20 2dqbB1 GLU 316 HA -0.12 -0.00 0.42 -0.75 4.29 3.83 2dqbB1 GLU 316 HB2 -0.18 0.13 0.11 -0.04 2.09 2.12 2dqbB1 GLU 316 HB3 -0.14 -0.07 0.12 -0.04 1.99 1.86 2dqbB1 GLU 316 HG2 -0.12 0.34 0.20 -0.04 2.34 2.72 2dqbB1 GLU 316 HG3 -0.16 -0.01 0.07 -0.04 2.34 2.20 2dqbB1 ARG 317 H -0.11 0.38 -0.43 -0.55 8.46 7.74 2dqbB1 ARG 317 HA -0.10 0.00 0.45 -0.75 4.34 3.94 2dqbB1 ARG 317 HB2 -0.08 0.08 0.13 -0.04 1.90 1.99 2dqbB1 ARG 317 HB3 -0.07 0.17 0.24 -0.04 1.80 2.11 2dqbB1 ARG 317 HG2 -0.04 -0.05 -0.20 -0.04 1.67 1.34 2dqbB1 ARG 317 HG3 -0.02 -0.08 0.06 -0.04 1.67 1.58 2dqbB1 ARG 317 HD2 0.00 -0.06 0.01 -0.04 3.22 3.13 2dqbB1 ARG 317 HD3 -0.02 0.06 0.03 -0.04 3.22 3.24 2dqbB1 ARG 318 H -0.08 0.68 0.04 -0.55 8.46 8.55 2dqbB1 ARG 318 HA -0.07 -0.03 0.38 -0.75 4.34 3.87 2dqbB1 ARG 318 HB2 -0.05 -0.04 0.13 -0.04 1.90 1.89 2dqbB1 ARG 318 HB3 -0.07 0.24 0.26 -0.04 1.80 2.19 2dqbB1 ARG 318 HG2 -0.08 0.01 -0.56 -0.04 1.67 1.00 2dqbB1 ARG 318 HG3 -0.05 -0.06 -0.04 -0.04 1.67 1.48 2dqbB1 ARG 318 HD2 -0.05 -0.03 0.02 -0.04 3.22 3.12 2dqbB1 ARG 318 HD3 -0.06 0.08 0.04 -0.04 3.22 3.24 2dqbB1 LYS 319 H -0.13 0.42 -0.31 -0.55 8.42 7.85 2dqbB1 LYS 319 HA -0.17 0.02 0.50 -0.75 4.32 3.91 2dqbB1 LYS 319 HB2 -0.18 0.11 0.15 -0.04 1.87 1.90 2dqbB1 LYS 319 HB3 -0.21 -0.04 0.02 -0.04 1.79 1.52 2dqbB1 LYS 319 HG2 -0.10 -0.04 0.01 -0.04 1.46 1.29 2dqbB1 LYS 319 HG3 -0.10 0.19 0.04 -0.04 1.46 1.55 2dqbB1 LYS 319 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 2dqbB1 LYS 319 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 2dqbB1 LYS 319 HE2 -0.09 0.01 -0.29 -0.04 2.99 2.59 2dqbB1 LYS 319 HE3 -0.11 0.02 0.03 -0.04 2.99 2.89 2dqbB1 ALA 320 H -0.27 0.56 -0.06 -0.55 8.40 8.08 2dqbB1 ALA 320 HA -1.03 -0.03 0.39 -0.75 4.34 2.91 2dqbB1 ALA 320 HB3 -0.29 0.03 0.14 -0.04 1.41 1.25 2dqbB1 GLU 321 H -0.16 0.56 -0.16 -0.55 8.60 8.29 2dqbB1 GLU 321 HA -0.08 0.01 0.38 -0.75 4.29 3.85 2dqbB1 GLU 321 HB2 -0.07 0.11 0.06 -0.04 2.09 2.15 2dqbB1 GLU 321 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 2dqbB1 GLU 321 HG2 -0.03 -0.06 -0.02 -0.04 2.34 2.19 2dqbB1 GLU 321 HG3 -0.06 0.21 -0.13 -0.04 2.34 2.31 2dqbB1 ALA 322 H -0.18 0.43 -0.26 -0.55 8.40 7.84 2dqbB1 ALA 322 HA -0.08 -0.01 0.43 -0.75 4.34 3.93 2dqbB1 ALA 322 HB3 -0.13 0.02 0.13 -0.04 1.41 1.39 2dqbB1 VAL 323 H -0.39 0.45 -0.21 -0.55 8.24 7.55 2dqbB1 VAL 323 HA -0.80 0.06 0.53 -0.75 4.13 3.17 2dqbB1 VAL 323 HB -0.61 0.09 0.15 -0.04 2.12 1.71 2dqbB1 VAL 323 HG13 0.07 -0.02 -0.21 -0.04 0.97 0.78 2dqbB1 VAL 323 HG23 -0.74 0.03 -0.01 -0.04 0.95 0.19 2dqbB1 LEU 324 H -0.11 0.56 0.02 -0.55 8.37 8.30 2dqbB1 LEU 324 HA 0.11 0.06 0.42 -0.75 4.35 4.19 2dqbB1 LEU 324 HB2 0.00 0.04 0.09 -0.04 1.64 1.74 2dqbB1 LEU 324 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.58 2dqbB1 LEU 324 HG 0.29 0.06 0.02 -0.04 1.64 1.97 2dqbB1 LEU 324 HD13 0.12 0.04 -0.04 -0.04 0.93 1.01 2dqbB1 LEU 324 HD23 0.20 -0.01 -0.07 -0.04 0.89 0.96 2dqbB1 GLU 325 H -0.03 0.53 -0.15 -0.55 8.60 8.40 2dqbB1 GLU 325 HA 0.04 0.04 0.43 -0.75 4.29 4.04 2dqbB1 GLU 325 HB2 -0.01 0.11 0.13 -0.04 2.09 2.28 2dqbB1 GLU 325 HB3 0.02 -0.05 -0.03 -0.04 1.99 1.89 2dqbB1 GLU 325 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 2dqbB1 GLU 325 HG3 -0.05 0.01 0.06 -0.04 2.34 2.31 2dqbB1 GLY 326 H 0.06 0.43 -0.30 -0.55 8.43 8.08 2dqbB1 GLY 326 HA2 0.11 -0.03 0.40 -0.51 4.01 3.98 2dqbB1 GLY 326 HA3 0.27 0.14 0.34 -0.51 4.01 4.25 2dqbB1 LEU 327 H 0.12 0.60 -0.12 -0.55 8.37 8.42 2dqbB1 LEU 327 HA -0.23 0.04 0.43 -0.75 4.35 3.84 2dqbB1 LEU 327 HB2 0.12 0.09 0.11 -0.04 1.64 1.92 2dqbB1 LEU 327 HB3 0.04 -0.05 -0.04 -0.04 1.64 1.55 2dqbB1 LEU 327 HG 0.20 0.07 0.07 -0.04 1.64 1.94 2dqbB1 LEU 327 HD13 0.19 0.02 -0.04 -0.04 0.93 1.06 2dqbB1 LEU 327 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 2dqbB1 PHE 328 H 0.20 0.56 -0.17 -0.55 8.34 8.38 2dqbB1 PHE 328 HA 0.09 0.02 0.40 -0.75 4.62 4.37 2dqbB1 PHE 328 HB2 0.02 0.06 0.10 -0.04 3.15 3.29 2dqbB1 PHE 328 HB3 0.01 0.06 0.15 -0.04 3.06 3.24 2dqbB1 PHE 328 HD2 0.02 -0.00 -0.14 -0.04 7.28 7.12 2dqbB1 PHE 328 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 2dqbB1 PHE 328 HZ -0.02 0.03 0.02 -0.04 7.32 7.31 2dqbB1 ALA 329 H 0.17 0.64 -0.13 -0.55 8.40 8.53 2dqbB1 ALA 329 HA 0.06 -0.01 0.38 -0.75 4.34 4.02 2dqbB1 ALA 329 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 2dqbB1 ALA 330 H -0.06 0.44 -0.29 -0.55 8.40 7.94 2dqbB1 ALA 330 HA 0.08 0.00 0.43 -0.75 4.34 4.10 2dqbB1 ALA 330 HB3 -0.18 0.03 0.10 -0.04 1.41 1.32 2dqbB1 TYR 331 H -0.19 0.62 -0.04 -0.55 8.29 8.13 2dqbB1 TYR 331 HA 0.04 0.12 0.29 -0.75 4.56 4.25 2dqbB1 TYR 331 HB2 -0.02 0.08 0.04 -0.04 3.06 3.11 2dqbB1 TYR 331 HB3 0.01 -0.09 0.01 -0.04 2.98 2.87 2dqbB1 TYR 331 HD2 0.13 -0.00 -0.12 -0.04 7.15 7.11 2dqbB1 TYR 331 HE2 0.15 0.01 -0.11 -0.04 6.85 6.87 2dqbB1 THR 332 H -0.14 0.44 -0.40 -0.55 8.28 7.64 2dqbB1 THR 332 HA -0.17 0.01 0.43 -0.75 4.39 3.90 2dqbB1 THR 332 HB -0.30 0.12 0.11 -0.04 4.32 4.22 2dqbB1 THR 332 HG23 -0.17 -0.04 -0.16 -0.04 1.22 0.82 2dqbB1 ARG 333 H -0.17 0.45 -0.15 -0.55 8.46 8.04 2dqbB1 ARG 333 HA -0.28 0.02 0.58 -0.75 4.34 3.91 2dqbB1 ARG 333 HB2 -0.38 0.21 0.19 -0.04 1.90 1.87 2dqbB1 ARG 333 HB3 -0.98 -0.09 0.03 -0.04 1.80 0.72 2dqbB1 ARG 333 HG2 -0.19 -0.08 0.05 -0.04 1.67 1.41 2dqbB1 ARG 333 HG3 -0.14 0.05 0.07 -0.04 1.67 1.62 2dqbB1 ARG 333 HD2 -0.05 -0.06 0.02 -0.04 3.22 3.08 2dqbB1 ARG 333 HD3 -0.07 0.06 0.01 -0.04 3.22 3.18 2dqbB1 TYR 334 H -0.06 0.44 -0.33 -0.55 8.29 7.79 2dqbB1 TYR 334 HA 0.01 0.12 0.84 -0.75 4.56 4.77 2dqbB1 TYR 334 HB2 0.04 0.13 0.19 -0.04 3.06 3.37 2dqbB1 TYR 334 HB3 0.02 -0.12 0.09 -0.04 2.98 2.94 2dqbB1 TYR 334 HD2 -0.00 0.04 0.03 -0.04 7.15 7.18 2dqbB1 TYR 334 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 2dqbB1 PRO 335 HA 0.04 0.14 0.54 -0.51 4.44 4.65 2dqbB1 PRO 335 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.20 2dqbB1 PRO 335 HB3 -0.03 0.12 0.13 -0.04 2.02 2.21 2dqbB1 PRO 335 HG2 0.00 -0.06 0.03 -0.04 2.03 1.95 2dqbB1 PRO 335 HG3 -0.02 0.02 0.04 -0.04 2.03 2.02 2dqbB1 PRO 335 HD2 0.00 0.10 0.01 -0.04 3.68 3.75 2dqbB1 PRO 335 HD3 -0.05 0.34 -0.26 -0.04 3.65 3.64 2dqbB1 GLU 336 H 0.07 0.13 -0.35 -0.55 8.60 7.90 2dqbB1 GLU 336 HA 0.00 0.06 0.37 -0.75 4.29 3.97 2dqbB1 GLU 336 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 2dqbB1 GLU 336 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 2dqbB1 GLU 336 HG2 0.08 0.12 -0.28 -0.04 2.34 2.22 2dqbB1 GLU 336 HG3 0.05 -0.02 -0.09 -0.04 2.34 2.23 2dqbB1 LEU 337 H 0.11 0.41 -0.61 -0.55 8.37 7.73 2dqbB1 LEU 337 HA 0.06 0.02 0.51 -0.75 4.35 4.19 2dqbB1 LEU 337 HB2 0.22 0.53 0.18 -0.04 1.64 2.53 2dqbB1 LEU 337 HB3 0.33 -0.04 -0.10 -0.04 1.64 1.78 2dqbB1 LEU 337 HG 0.13 -0.01 0.00 -0.04 1.64 1.72 2dqbB1 LEU 337 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2dqbB1 LEU 337 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.95 2dqbB1 LEU 338 H -0.02 0.42 -0.22 -0.55 8.37 8.00 2dqbB1 LEU 338 HA -0.32 0.06 0.41 -0.75 4.35 3.75 2dqbB1 LEU 338 HB2 -0.16 0.14 0.12 -0.04 1.64 1.69 2dqbB1 LEU 338 HB3 -0.38 -0.08 0.07 -0.04 1.64 1.20 2dqbB1 LEU 338 HG -0.15 -0.03 0.08 -0.04 1.64 1.50 2dqbB1 LEU 338 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 2dqbB1 LEU 338 HD23 -0.63 -0.01 -0.02 -0.04 0.89 0.19 2dqbB1 PRO 339 HA -0.07 0.10 0.46 -0.51 4.44 4.43 2dqbB1 PRO 339 HB2 -0.21 -0.17 0.07 -0.04 2.28 1.94 2dqbB1 PRO 339 HB3 -0.06 0.03 0.13 -0.04 2.02 2.08 2dqbB1 PRO 339 HG2 -0.13 0.07 0.08 -0.04 2.03 2.01 2dqbB1 PRO 339 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 2dqbB1 PRO 339 HD2 -0.76 0.05 0.20 -0.04 3.68 3.13 2dqbB1 PRO 339 HD3 -0.31 0.23 0.21 -0.04 3.65 3.73 2dqbB1 ARG 340 H -0.06 0.17 0.18 -0.55 8.46 8.19 2dqbB1 ARG 340 HA -0.06 0.14 0.39 -0.75 4.34 4.05 2dqbB1 ARG 340 HB2 -0.04 -0.04 0.14 -0.04 1.90 1.92 2dqbB1 ARG 340 HB3 -0.04 0.02 -0.01 -0.04 1.80 1.72 2dqbB1 ARG 340 HG2 -0.03 0.02 0.05 -0.04 1.67 1.67 2dqbB1 ARG 340 HG3 -0.03 0.07 0.08 -0.04 1.67 1.76 2dqbB1 ARG 340 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 2dqbB1 ARG 340 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2dqbB1 GLU 341 H -0.08 0.07 -0.22 -0.55 8.60 7.82 2dqbB1 GLU 341 HA -0.06 0.07 0.34 -0.75 4.29 3.89 2dqbB1 GLU 341 HB2 -0.09 0.04 -0.04 -0.04 2.09 1.95 2dqbB1 GLU 341 HB3 -0.06 0.06 0.01 -0.04 1.99 1.97 2dqbB1 GLU 341 HG2 -0.04 0.06 0.01 -0.04 2.34 2.33 2dqbB1 GLU 341 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 2dqbB1 VAL 342 H -0.20 0.21 -0.37 -0.55 8.24 7.34 2dqbB1 VAL 342 HA -0.15 0.12 0.55 -0.75 4.13 3.90 2dqbB1 VAL 342 HB -0.43 0.11 0.07 -0.04 2.12 1.83 2dqbB1 VAL 342 HG13 -0.27 0.01 -0.15 -0.04 0.97 0.52 2dqbB1 VAL 342 HG23 -0.76 -0.01 -0.01 -0.04 0.95 0.12 2dqbB1 GLN 343 H -0.14 0.54 -0.07 -0.55 8.47 8.25 2dqbB1 GLN 343 HA -0.08 0.01 0.32 -0.75 4.36 3.85 2dqbB1 GLN 343 HB2 -0.06 0.05 0.06 -0.04 2.15 2.16 2dqbB1 GLN 343 HB3 -0.05 -0.07 -0.02 -0.04 2.02 1.84 2dqbB1 GLN 343 HG2 -0.08 0.04 -0.03 -0.04 2.40 2.30 2dqbB1 GLN 343 HG3 -0.10 0.19 -0.22 -0.04 2.39 2.21 2dqbB1 GLN 343 HE21 -0.02 -0.08 -0.00 -0.04 6.97 6.82 2dqbB1 GLN 343 HE22 -0.06 0.48 -0.18 -0.04 7.69 7.89 2dqbB1 ALA 344 H -0.07 0.42 -0.56 -0.55 8.40 7.64 2dqbB1 ALA 344 HA -0.03 0.00 0.40 -0.75 4.34 3.96 2dqbB1 ALA 344 HB3 -0.03 0.03 0.05 -0.04 1.41 1.41 2dqbB1 LYS 345 H -0.05 0.66 -0.29 -0.55 8.42 8.18 2dqbB1 LYS 345 HA -0.01 0.07 0.68 -0.75 4.32 4.30 2dqbB1 LYS 345 HB2 -0.03 0.15 0.12 -0.04 1.87 2.07 2dqbB1 LYS 345 HB3 0.00 -0.09 0.09 -0.04 1.79 1.75 2dqbB1 LYS 345 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 2dqbB1 LYS 345 HG3 -0.04 0.05 0.00 -0.04 1.46 1.43 2dqbB1 LYS 345 HD2 -0.05 0.01 0.06 -0.04 1.69 1.67 2dqbB1 LYS 345 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 2dqbB1 LYS 345 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 2dqbB1 LYS 345 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.91 2dqbB1 ILE 346 H -0.03 0.39 -0.25 -0.55 8.25 7.82 2dqbB1 ILE 346 HA -0.01 0.12 0.25 -0.75 4.18 3.79 2dqbB1 ILE 346 HB -0.03 0.27 0.11 -0.04 1.89 2.21 2dqbB1 ILE 346 HG12 -0.04 -0.03 -0.01 -0.04 1.49 1.38 2dqbB1 ILE 346 HG13 -0.05 0.09 0.02 -0.04 1.21 1.23 2dqbB1 ILE 346 HG23 -0.02 -0.05 -0.29 -0.04 0.93 0.53 2dqbB1 ILE 346 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.80 2dqbB1 PRO 347 HA 0.00 0.04 0.47 -0.51 4.44 4.44 2dqbB1 PRO 347 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 2dqbB1 PRO 347 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 2dqbB1 PRO 347 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 2dqbB1 PRO 347 HG3 -0.01 -0.02 -0.01 -0.04 2.03 1.95 2dqbB1 PRO 347 HD2 -0.01 0.36 -0.29 -0.04 3.68 3.70 2dqbB1 PRO 347 HD3 -0.02 0.24 0.03 -0.04 3.65 3.87 2dqbB1 GLU 348 H 0.02 0.29 -0.30 -0.55 8.60 8.06 2dqbB1 GLU 348 HA 0.03 0.14 0.74 -0.75 4.29 4.44 2dqbB1 GLU 348 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 2dqbB1 GLU 348 HB3 0.06 0.08 0.09 -0.04 1.99 2.17 2dqbB1 GLU 348 HG2 0.07 0.01 -0.05 -0.04 2.34 2.34 2dqbB1 GLU 348 HG3 0.05 -0.04 0.05 -0.04 2.34 2.36 2dqbB1 GLU 349 H 0.04 0.58 0.09 -0.55 8.60 8.75 2dqbB1 GLU 349 HA 0.06 0.18 0.82 -0.75 4.29 4.59 2dqbB1 GLU 349 HB2 0.05 0.05 -0.07 -0.04 2.09 2.08 2dqbB1 GLU 349 HB3 0.08 -0.08 0.00 -0.04 1.99 1.95 2dqbB1 GLU 349 HG2 0.08 0.07 0.02 -0.04 2.34 2.46 2dqbB1 GLU 349 HG3 0.10 -0.01 -0.08 -0.04 2.34 2.31 2dqbB1 GLY 350 H 0.02 0.45 -0.11 -0.55 8.43 8.25 2dqbB1 GLY 350 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 2dqbB1 GLY 350 HA3 0.02 0.10 0.74 -0.51 4.01 4.36 2dqbB1 LEU 351 H -0.03 0.13 0.17 -0.55 8.37 8.11 2dqbB1 LEU 351 HA -0.04 0.13 0.52 -0.75 4.35 4.21 2dqbB1 LEU 351 HB2 -0.05 0.02 0.12 -0.04 1.64 1.69 2dqbB1 LEU 351 HB3 -0.07 -0.06 0.19 -0.04 1.64 1.66 2dqbB1 LEU 351 HG -0.14 -0.00 -0.25 -0.04 1.64 1.21 2dqbB1 LEU 351 HD13 -0.06 0.02 0.04 -0.04 0.93 0.89 2dqbB1 LEU 351 HD23 -0.08 0.07 0.07 -0.04 0.89 0.91 2dqbB1 GLU 352 H -0.12 0.07 0.06 -0.55 8.60 8.07 2dqbB1 GLU 352 HA -0.14 0.12 0.40 -0.75 4.29 3.92 2dqbB1 GLU 352 HB2 -0.24 -0.06 0.13 -0.04 2.09 1.89 2dqbB1 GLU 352 HB3 -0.07 0.14 -0.01 -0.04 1.99 2.01 2dqbB1 GLU 352 HG2 -1.80 0.11 0.04 -0.04 2.34 0.64 2dqbB1 GLU 352 HG3 -0.29 0.06 0.04 -0.04 2.34 2.12 2dqbB1 ARG 353 H 0.02 0.10 -0.28 -0.55 8.46 7.75 2dqbB1 ARG 353 HA 0.12 0.11 0.40 -0.75 4.34 4.21 2dqbB1 ARG 353 HB2 0.08 0.02 0.09 -0.04 1.90 2.05 2dqbB1 ARG 353 HB3 0.06 0.30 0.02 -0.04 1.80 2.14 2dqbB1 ARG 353 HG2 0.08 0.03 -0.00 -0.04 1.67 1.73 2dqbB1 ARG 353 HG3 0.10 -0.06 -0.17 -0.04 1.67 1.50 2dqbB1 ARG 353 HD2 0.12 -0.04 -0.04 -0.04 3.22 3.21 2dqbB1 ARG 353 HD3 0.15 -0.08 0.03 -0.04 3.22 3.28 2dqbB1 ALA 354 H 0.03 0.41 -0.39 -0.55 8.40 7.90 2dqbB1 ALA 354 HA 0.05 0.01 0.28 -0.75 4.34 3.92 2dqbB1 ALA 354 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 2dqbB1 VAL 355 H 0.02 0.51 -0.34 -0.55 8.24 7.88 2dqbB1 VAL 355 HA 0.10 0.01 0.42 -0.75 4.13 3.91 2dqbB1 VAL 355 HB -0.08 0.11 0.10 -0.04 2.12 2.21 2dqbB1 VAL 355 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.80 2dqbB1 VAL 355 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.76 2dqbB1 CYS 356 H 0.14 0.61 -0.12 -0.55 8.50 8.58 2dqbB1 CYS 356 HA 0.19 -0.01 0.38 -0.75 4.58 4.38 2dqbB1 CYS 356 HB2 0.23 0.18 0.11 -0.04 2.97 3.45 2dqbB1 CYS 356 HB3 0.18 0.03 0.11 -0.04 2.97 3.25 2dqbB1 ASP 357 H 0.14 0.78 -0.15 -0.55 8.40 8.62 2dqbB1 ASP 357 HA 0.16 -0.02 0.25 -0.75 4.63 4.27 2dqbB1 ASP 357 HB2 0.11 0.12 0.05 -0.04 2.71 2.95 2dqbB1 ASP 357 HB3 0.11 -0.06 -0.08 -0.04 2.70 2.63 2dqbB1 TYR 358 H 0.21 0.38 -0.42 -0.55 8.29 7.91 2dqbB1 TYR 358 HA -0.00 -0.01 0.33 -0.75 4.56 4.12 2dqbB1 TYR 358 HB2 -0.03 0.04 0.11 -0.04 3.06 3.13 2dqbB1 TYR 358 HB3 0.00 0.13 0.15 -0.04 2.98 3.23 2dqbB1 TYR 358 HD2 -0.13 0.02 -0.02 -0.04 7.15 6.98 2dqbB1 TYR 358 HE2 -0.25 -0.02 -0.03 -0.04 6.85 6.52 2dqbB1 ILE 359 H 0.13 0.60 -0.08 -0.55 8.25 8.36 2dqbB1 ILE 359 HA -0.09 0.01 0.45 -0.75 4.18 3.80 2dqbB1 ILE 359 HB 0.10 0.08 0.15 -0.04 1.89 2.19 2dqbB1 ILE 359 HG12 0.22 -0.06 -0.05 -0.04 1.49 1.56 2dqbB1 ILE 359 HG13 0.28 0.05 -0.01 -0.04 1.21 1.48 2dqbB1 ILE 359 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 2dqbB1 ILE 359 HD13 0.31 0.00 -0.20 -0.04 0.88 0.96 2dqbB1 ALA 360 H 0.00 0.72 -0.03 -0.55 8.40 8.55 2dqbB1 ALA 360 HA -0.07 -0.10 0.27 -0.75 4.34 3.69 2dqbB1 ALA 360 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.36 2dqbB1 GLY 361 H -0.01 0.28 -0.80 -0.55 8.43 7.35 2dqbB1 GLY 361 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 2dqbB1 GLY 361 HA3 -0.01 -0.02 0.14 -0.51 4.01 3.61 2dqbB1 THR 363 HA -0.02 0.09 0.15 -0.75 4.39 3.85 2dqbB1 THR 363 HB 0.07 0.08 0.23 -0.04 4.32 4.66 2dqbB1 THR 363 HG23 -0.03 0.03 0.16 -0.04 1.22 1.33 2dqbB1 ASP 364 H -0.04 0.55 0.36 -0.55 8.40 8.72 2dqbB1 ASP 364 HA -0.45 0.06 0.54 -0.75 4.63 4.03 2dqbB1 ASP 364 HB2 0.00 0.10 0.25 -0.04 2.71 3.02 2dqbB1 ASP 364 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 2dqbB1 ARG 365 H 0.04 0.17 0.02 -0.55 8.46 8.14 2dqbB1 ARG 365 HA 0.07 0.06 0.48 -0.75 4.34 4.19 2dqbB1 ARG 365 HB2 0.06 0.02 0.13 -0.04 1.90 2.07 2dqbB1 ARG 365 HB3 0.05 0.01 0.13 -0.04 1.80 1.95 2dqbB1 ARG 365 HG2 0.03 0.02 -0.27 -0.04 1.67 1.40 2dqbB1 ARG 365 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 2dqbB1 ARG 365 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 2dqbB1 ARG 365 HD3 0.00 0.02 0.01 -0.04 3.22 3.20 2dqbB1 PHE 366 H 0.16 0.14 -0.18 -0.55 8.34 7.90 2dqbB1 PHE 366 HA 0.00 -0.02 0.36 -0.75 4.62 4.21 2dqbB1 PHE 366 HB2 -0.05 -0.06 0.10 -0.04 3.15 3.10 2dqbB1 PHE 366 HB3 -0.06 0.28 0.07 -0.04 3.06 3.32 2dqbB1 PHE 366 HD2 -0.04 0.02 -0.14 -0.04 7.28 7.07 2dqbB1 PHE 366 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 2dqbB1 PHE 366 HZ 0.09 -0.02 -0.02 -0.04 7.32 7.33 2dqbB1 ALA 367 H 0.11 0.58 -0.14 -0.55 8.40 8.41 2dqbB1 ALA 367 HA 0.17 0.03 0.34 -0.75 4.34 4.13 2dqbB1 ALA 367 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 2dqbB1 LEU 368 H 0.15 0.44 -0.17 -0.55 8.37 8.25 2dqbB1 LEU 368 HA 0.16 0.02 0.46 -0.75 4.35 4.24 2dqbB1 LEU 368 HB2 0.20 -0.00 0.14 -0.04 1.64 1.94 2dqbB1 LEU 368 HB3 0.10 0.09 0.21 -0.04 1.64 2.00 2dqbB1 LEU 368 HG 0.08 -0.00 -0.20 -0.04 1.64 1.47 2dqbB1 LEU 368 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2dqbB1 LEU 368 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 2dqbB1 GLU 369 H -0.00 0.59 -0.02 -0.55 8.60 8.63 2dqbB1 GLU 369 HA -0.01 -0.02 0.42 -0.75 4.29 3.93 2dqbB1 GLU 369 HB2 -0.23 0.12 0.20 -0.04 2.09 2.13 2dqbB1 GLU 369 HB3 -0.15 -0.04 0.00 -0.04 1.99 1.76 2dqbB1 GLU 369 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.25 2dqbB1 GLU 369 HG3 -0.02 0.05 0.08 -0.04 2.34 2.41 2dqbB1 ALA 370 H -0.20 0.74 0.00 -0.55 8.40 8.39 2dqbB1 ALA 370 HA -0.08 -0.03 0.32 -0.75 4.34 3.79 2dqbB1 ALA 370 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 2dqbB1 TYR 371 H 0.17 0.52 -0.35 -0.55 8.29 8.08 2dqbB1 TYR 371 HA -0.03 -0.01 0.37 -0.75 4.56 4.14 2dqbB1 TYR 371 HB2 0.03 0.00 0.14 -0.04 3.06 3.19 2dqbB1 TYR 371 HB3 0.02 0.16 0.26 -0.04 2.98 3.38 2dqbB1 TYR 371 HD2 -0.02 0.03 -0.02 -0.04 7.15 7.10 2dqbB1 TYR 371 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.74 2dqbB1 ARG 372 H 0.10 0.54 -0.02 -0.55 8.46 8.53 2dqbB1 ARG 372 HA -0.19 0.00 0.50 -0.75 4.34 3.91 2dqbB1 ARG 372 HB2 0.02 0.07 0.22 -0.04 1.90 2.17 2dqbB1 ARG 372 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 2dqbB1 ARG 372 HG2 0.08 -0.05 0.04 -0.04 1.67 1.70 2dqbB1 ARG 372 HG3 0.22 0.07 0.05 -0.04 1.67 1.97 2dqbB1 ARG 372 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.15 2dqbB1 ARG 372 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.17 2dqbB1 ARG 373 H -0.05 0.65 -0.09 -0.55 8.46 8.42 2dqbB1 ARG 373 HA -0.06 0.08 0.47 -0.75 4.34 4.08 2dqbB1 ARG 373 HB2 -0.03 -0.10 0.13 -0.04 1.90 1.86 2dqbB1 ARG 373 HB3 -0.05 -0.02 0.06 -0.04 1.80 1.75 2dqbB1 ARG 373 HG2 -0.02 0.17 0.04 -0.04 1.67 1.81 2dqbB1 ARG 373 HG3 -0.01 0.01 -0.18 -0.04 1.67 1.45 2dqbB1 ARG 373 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2dqbB1 ARG 373 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.10 2dqbB1 LEU 374 H -0.15 0.34 -0.78 -0.55 8.37 7.23 2dqbB1 LEU 374 HA -0.07 0.05 0.65 -0.75 4.35 4.23 2dqbB1 LEU 374 HB2 -0.25 0.26 0.10 -0.04 1.64 1.71 2dqbB1 LEU 374 HB3 -0.13 -0.12 0.07 -0.04 1.64 1.42 2dqbB1 LEU 374 HG -0.07 0.25 -0.01 -0.04 1.64 1.77 2dqbB1 LEU 374 HD13 -0.20 -0.04 -0.03 -0.04 0.93 0.61 2dqbB1 LEU 374 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 2dqbB1 SER 375 H -0.14 0.52 -0.06 -0.55 8.46 8.22 2dqbB1 SER 375 HA -0.09 0.12 0.89 -0.75 4.49 4.65 2dqbB1 SER 375 HB2 -0.16 0.06 0.09 -0.04 3.95 3.89 2dqbB1 SER 375 HB3 -0.09 -0.03 0.05 -0.04 3.93 3.81 2dqbB1 PRO 376 HA -0.04 0.10 0.19 -0.51 4.44 4.18 2dqbB1 PRO 376 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.27 2dqbB1 PRO 376 HB3 -0.03 -0.00 0.07 -0.04 2.02 2.01 2dqbB1 PRO 376 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.01 2dqbB1 PRO 376 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 2dqbB1 PRO 376 HD2 -0.05 0.07 0.14 -0.04 3.68 3.80 2dqbB1 PRO 376 HD3 -0.06 0.19 0.19 -0.04 3.65 3.93