============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 7 1.000 -10.422 20.383 26.693 -99.200 -91.000 PHE 29 1.000 0.025 23.365 10.130 -99.200 -91.000 TYR 46 0.840 -1.237 -1.770 29.246 -99.200 -91.000 TYR 50 0.840 5.195 -7.151 17.939 -99.200 -91.000 TYR 55 0.840 3.165 -10.474 27.040 -99.200 -91.000 TYR 56 0.840 -2.707 -8.611 29.818 -99.200 -91.000 PHE 77 1.000 7.012 4.433 3.381 -99.200 -91.000 TRP 81 1.040 8.898 -6.908 10.273 -99.200 -91.000 TRP6 81 1.020 10.258 -5.098 10.953 -99.200 -91.000 HIS 87 0.900 5.430 3.907 22.926 -99.200 -91.000 TYR 97 0.840 20.926 3.346 16.384 -99.200 -91.000 HIS 117 0.900 17.197 13.015 15.485 -99.200 -91.000 HIS 120 0.900 20.693 9.893 12.254 -99.200 -91.000 PHE 126 1.000 18.750 6.201 21.414 -99.200 -91.000 TYR 131 0.840 24.614 1.207 20.550 -99.200 -91.000 TYR 136 0.840 27.802 9.708 7.014 -99.200 -91.000 HIS 157 0.900 37.205 5.199 12.707 -99.200 -91.000 TYR 169 0.840 23.155 15.769 2.317 -99.200 -91.000 PHE 172 1.000 16.646 13.671 -4.853 -99.200 -91.000 TRP 173 1.040 20.401 11.012 2.307 -99.200 -91.000 TRP6 173 1.020 22.230 10.679 3.764 -99.200 -91.000 PHE 175 1.000 18.588 6.214 0.753 -99.200 -91.000 PHE 178 1.000 25.791 6.571 2.888 -99.200 -91.000 TYR 188 0.840 23.038 -6.283 10.669 -99.200 -91.000 HIS 195 0.900 13.508 16.349 8.673 -99.200 -91.000 PHE 196 1.000 15.211 10.712 3.435 -99.200 -91.000 HIS 205 0.900 15.048 10.887 -0.733 -99.200 -91.000 TYR 211 0.840 19.402 0.152 -3.754 -99.200 -91.000 HIS 213 0.900 22.134 -4.917 5.549 -99.200 -91.000 HIS 220 0.900 6.701 12.645 14.142 -99.200 -91.000 PHE 247 1.000 5.712 -6.684 24.831 -99.200 -91.000 HIS 257 0.900 -3.828 6.172 21.864 -99.200 -91.000 PHE 266 1.000 1.565 4.043 7.748 -99.200 -91.000 PHE 267 1.000 -7.907 5.950 2.600 -99.200 -91.000 PHE 274 1.000 1.701 12.121 1.137 -99.200 -91.000 TYR 277 0.840 1.763 17.685 1.328 -99.200 -91.000 TYR 297 0.840 18.530 36.418 3.857 -99.200 -91.000 HIS 307 0.900 11.883 17.548 3.926 -99.200 -91.000 PHE 309 1.000 15.178 27.070 2.257 -99.200 -91.000 PHE 341 1.000 33.734 21.392 7.035 -99.200 -91.000 PHE 364 1.000 1.323 30.053 2.711 -99.200 -91.000 HIS 399 0.900 -2.164 30.576 2.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkjB1 LYS 6 HA 0.01 -0.09 0.23 -0.75 4.32 3.71 2dkjB1 ARG 7 H 0.02 0.09 0.11 -0.55 8.46 8.13 2dkjB1 ARG 7 HA 0.08 0.16 0.69 -0.75 4.34 4.52 2dkjB1 ARG 7 HB2 0.00 0.07 0.05 -0.04 1.90 1.98 2dkjB1 ARG 7 HB3 0.03 -0.03 0.10 -0.04 1.80 1.85 2dkjB1 ARG 7 HG2 0.16 -0.09 -0.37 -0.04 1.67 1.33 2dkjB1 ARG 7 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 2dkjB1 ARG 7 HD2 -0.10 0.04 -0.03 -0.04 3.22 3.09 2dkjB1 ARG 7 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.09 2dkjB1 ASP 8 H 0.23 0.22 0.11 -0.55 8.40 8.41 2dkjB1 ASP 8 HA 0.05 0.13 0.55 -0.75 4.63 4.61 2dkjB1 ASP 8 HB2 0.04 0.14 0.14 -0.04 2.71 2.99 2dkjB1 ASP 8 HB3 0.00 0.00 0.24 -0.04 2.70 2.91 2dkjB1 GLU 9 H 0.08 0.57 0.05 -0.55 8.60 8.75 2dkjB1 GLU 9 HA 0.16 0.06 0.28 -0.75 4.29 4.03 2dkjB1 GLU 9 HB2 0.04 -0.01 0.11 -0.04 2.09 2.20 2dkjB1 GLU 9 HB3 0.05 0.03 -0.02 -0.04 1.99 2.02 2dkjB1 GLU 9 HG2 0.05 0.14 0.06 -0.04 2.34 2.55 2dkjB1 GLU 9 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 2dkjB1 ALA 10 H 0.02 0.12 -0.14 -0.55 8.40 7.86 2dkjB1 ALA 10 HA 0.01 0.11 0.41 -0.75 4.34 4.12 2dkjB1 ALA 10 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2dkjB1 LEU 11 H -0.08 0.12 -0.19 -0.55 8.37 7.68 2dkjB1 LEU 11 HA -0.12 0.09 0.47 -0.75 4.35 4.03 2dkjB1 LEU 11 HB2 -0.18 -0.02 0.11 -0.04 1.64 1.51 2dkjB1 LEU 11 HB3 -0.43 0.10 0.15 -0.04 1.64 1.41 2dkjB1 LEU 11 HG -0.28 0.02 0.02 -0.04 1.64 1.36 2dkjB1 LEU 11 HD13 -0.75 -0.00 -0.22 -0.04 0.93 -0.09 2dkjB1 LEU 11 HD23 -0.15 -0.01 0.06 -0.04 0.89 0.75 2dkjB1 PHE 12 H -0.07 0.48 -0.08 -0.55 8.34 8.12 2dkjB1 PHE 12 HA -0.00 0.04 0.48 -0.75 4.62 4.38 2dkjB1 PHE 12 HB2 -0.00 0.05 0.06 -0.04 3.15 3.21 2dkjB1 PHE 12 HB3 -0.00 0.01 0.05 -0.04 3.06 3.07 2dkjB1 PHE 12 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.18 2dkjB1 PHE 12 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 2dkjB1 PHE 12 HZ -0.01 0.03 0.00 -0.04 7.32 7.30 2dkjB1 GLU 13 H 0.06 0.44 -0.33 -0.55 8.60 8.23 2dkjB1 GLU 13 HA 0.06 0.05 0.50 -0.75 4.29 4.15 2dkjB1 GLU 13 HB2 0.02 0.13 0.17 -0.04 2.09 2.37 2dkjB1 GLU 13 HB3 0.03 -0.03 0.03 -0.04 1.99 1.97 2dkjB1 GLU 13 HG2 0.04 -0.04 0.02 -0.04 2.34 2.33 2dkjB1 GLU 13 HG3 0.06 0.28 0.06 -0.04 2.34 2.70 2dkjB1 LEU 14 H -0.01 0.39 -0.18 -0.55 8.37 8.03 2dkjB1 LEU 14 HA 0.00 0.04 0.48 -0.75 4.35 4.12 2dkjB1 LEU 14 HB2 -0.05 0.18 0.22 -0.04 1.64 1.95 2dkjB1 LEU 14 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 2dkjB1 LEU 14 HG -0.02 0.18 0.11 -0.04 1.64 1.88 2dkjB1 LEU 14 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.84 2dkjB1 LEU 14 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2dkjB1 ILE 15 H 0.00 0.41 -0.10 -0.55 8.25 8.01 2dkjB1 ILE 15 HA 0.02 0.03 0.44 -0.75 4.18 3.91 2dkjB1 ILE 15 HB 0.14 0.08 0.16 -0.04 1.89 2.22 2dkjB1 ILE 15 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 2dkjB1 ILE 15 HG13 -0.09 0.13 0.05 -0.04 1.21 1.26 2dkjB1 ILE 15 HG23 0.09 -0.00 -0.08 -0.04 0.93 0.90 2dkjB1 ILE 15 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 2dkjB1 ALA 16 H 0.07 0.47 -0.27 -0.55 8.40 8.12 2dkjB1 ALA 16 HA 0.04 0.02 0.43 -0.75 4.34 4.08 2dkjB1 ALA 16 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 2dkjB1 LEU 17 H 0.03 0.44 -0.23 -0.55 8.37 8.06 2dkjB1 LEU 17 HA 0.02 0.03 0.49 -0.75 4.35 4.14 2dkjB1 LEU 17 HB2 0.01 0.12 0.21 -0.04 1.64 1.94 2dkjB1 LEU 17 HB3 0.01 -0.04 0.03 -0.04 1.64 1.61 2dkjB1 LEU 17 HG 0.02 0.14 0.07 -0.04 1.64 1.82 2dkjB1 LEU 17 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2dkjB1 LEU 17 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 2dkjB1 GLU 18 H 0.02 0.47 -0.19 -0.55 8.60 8.36 2dkjB1 GLU 18 HA 0.03 0.03 0.51 -0.75 4.29 4.11 2dkjB1 GLU 18 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 2dkjB1 GLU 18 HB3 0.03 0.11 0.18 -0.04 1.99 2.27 2dkjB1 GLU 18 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.27 2dkjB1 GLU 18 HG3 0.05 0.03 -0.19 -0.04 2.34 2.18 2dkjB1 GLU 19 H 0.03 0.51 -0.12 -0.55 8.60 8.48 2dkjB1 GLU 19 HA 0.03 0.02 0.44 -0.75 4.29 4.03 2dkjB1 GLU 19 HB2 0.02 0.13 0.17 -0.04 2.09 2.37 2dkjB1 GLU 19 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 2dkjB1 GLU 19 HG2 0.04 -0.04 0.02 -0.04 2.34 2.31 2dkjB1 GLU 19 HG3 0.04 0.30 0.09 -0.04 2.34 2.73 2dkjB1 LYS 20 H 0.02 0.45 -0.23 -0.55 8.42 8.12 2dkjB1 LYS 20 HA 0.01 0.04 0.40 -0.75 4.32 4.02 2dkjB1 LYS 20 HB2 0.02 0.02 0.13 -0.04 1.87 1.99 2dkjB1 LYS 20 HB3 0.02 0.11 0.17 -0.04 1.79 2.06 2dkjB1 LYS 20 HG2 0.02 0.02 -0.17 -0.04 1.46 1.29 2dkjB1 LYS 20 HG3 0.01 -0.01 0.02 -0.04 1.46 1.45 2dkjB1 LYS 20 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2dkjB1 LYS 20 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 2dkjB1 LYS 20 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2dkjB1 LYS 20 HE3 0.01 0.02 -0.04 -0.04 2.99 2.95 2dkjB1 ARG 21 H 0.03 0.49 -0.15 -0.55 8.46 8.28 2dkjB1 ARG 21 HA 0.03 0.02 0.35 -0.75 4.34 3.99 2dkjB1 ARG 21 HB2 0.03 0.03 0.13 -0.04 1.90 2.04 2dkjB1 ARG 21 HB3 0.04 0.06 0.14 -0.04 1.80 2.00 2dkjB1 ARG 21 HG2 0.04 0.02 -0.17 -0.04 1.67 1.52 2dkjB1 ARG 21 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.64 2dkjB1 ARG 21 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 2dkjB1 ARG 21 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 2dkjB1 GLN 22 H 0.05 0.55 -0.20 -0.55 8.47 8.32 2dkjB1 GLN 22 HA 0.13 -0.04 0.38 -0.75 4.36 4.08 2dkjB1 GLN 22 HB2 0.06 0.10 0.16 -0.04 2.15 2.43 2dkjB1 GLN 22 HB3 0.10 -0.02 0.01 -0.04 2.02 2.07 2dkjB1 GLN 22 HG2 0.24 -0.07 0.02 -0.04 2.40 2.55 2dkjB1 GLN 22 HG3 0.11 0.07 0.05 -0.04 2.39 2.58 2dkjB1 GLN 22 HE21 0.10 -0.07 -0.02 -0.04 6.97 6.93 2dkjB1 GLN 22 HE22 0.09 -0.03 -0.03 -0.04 7.69 7.68 2dkjB1 ARG 23 H 0.01 0.36 -0.27 -0.55 8.46 8.01 2dkjB1 ARG 23 HA -0.05 0.10 0.47 -0.75 4.34 4.11 2dkjB1 ARG 23 HB2 0.00 0.03 0.14 -0.04 1.90 2.04 2dkjB1 ARG 23 HB3 -0.00 -0.02 0.00 -0.04 1.80 1.74 2dkjB1 ARG 23 HG2 -0.05 -0.02 0.01 -0.04 1.67 1.57 2dkjB1 ARG 23 HG3 -0.02 0.23 0.04 -0.04 1.67 1.89 2dkjB1 ARG 23 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.19 2dkjB1 ARG 23 HD3 -0.02 -0.09 -0.03 -0.04 3.22 3.04 2dkjB1 GLU 24 H 0.03 0.39 -0.16 -0.55 8.60 8.31 2dkjB1 GLU 24 HA 0.05 0.22 0.84 -0.75 4.29 4.64 2dkjB1 GLU 24 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 2dkjB1 GLU 24 HB3 0.03 -0.11 0.19 -0.04 1.99 2.06 2dkjB1 GLU 24 HG2 0.02 0.01 -0.10 -0.04 2.34 2.23 2dkjB1 GLU 24 HG3 0.02 0.24 0.06 -0.04 2.34 2.62 2dkjB1 GLY 25 H 0.06 0.29 -0.27 -0.55 8.43 7.96 2dkjB1 GLY 25 HA2 0.05 0.17 0.94 -0.51 4.01 4.65 2dkjB1 GLY 25 HA3 0.05 -0.01 0.32 -0.51 4.01 3.86 2dkjB1 LEU 26 H 0.02 0.57 0.25 -0.55 8.37 8.67 2dkjB1 LEU 26 HA -0.02 0.19 0.84 -0.75 4.35 4.61 2dkjB1 LEU 26 HB2 -0.03 -0.07 0.18 -0.04 1.64 1.68 2dkjB1 LEU 26 HB3 -0.13 -0.05 -0.01 -0.04 1.64 1.41 2dkjB1 LEU 26 HG 0.03 0.07 -0.14 -0.04 1.64 1.56 2dkjB1 LEU 26 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2dkjB1 LEU 26 HD23 -0.06 0.04 -0.11 -0.04 0.89 0.72 2dkjB1 GLU 27 H 0.08 0.31 0.02 -0.55 8.60 8.46 2dkjB1 GLU 27 HA 0.01 0.01 0.71 -0.75 4.29 4.26 2dkjB1 GLU 27 HB2 0.19 0.16 0.05 -0.04 2.09 2.45 2dkjB1 GLU 27 HB3 0.04 -0.04 0.12 -0.04 1.99 2.07 2dkjB1 GLU 27 HG2 -0.11 0.00 -0.03 -0.04 2.34 2.15 2dkjB1 GLU 27 HG3 -0.05 -0.15 -0.05 -0.04 2.34 2.06 2dkjB1 LEU 28 H -0.04 0.63 0.35 -0.55 8.37 8.77 2dkjB1 LEU 28 HA -0.07 0.29 0.94 -0.75 4.35 4.75 2dkjB1 LEU 28 HB2 -0.08 0.12 0.05 -0.04 1.64 1.69 2dkjB1 LEU 28 HB3 -0.11 -0.16 0.21 -0.04 1.64 1.54 2dkjB1 LEU 28 HG -0.08 0.06 -0.32 -0.04 1.64 1.26 2dkjB1 LEU 28 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 2dkjB1 LEU 28 HD23 -0.13 0.02 -0.17 -0.04 0.89 0.58 2dkjB1 ILE 29 H -0.04 0.08 -0.11 -0.55 8.25 7.63 2dkjB1 ILE 29 HA -0.03 0.06 0.56 -0.75 4.18 4.01 2dkjB1 ILE 29 HB -0.03 0.01 0.05 -0.04 1.89 1.88 2dkjB1 ILE 29 HG12 -0.02 -0.03 -0.28 -0.04 1.49 1.12 2dkjB1 ILE 29 HG13 -0.03 0.10 -0.33 -0.04 1.21 0.91 2dkjB1 ILE 29 HG23 0.01 -0.07 -0.14 -0.04 0.93 0.69 2dkjB1 ILE 29 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.75 2dkjB1 ALA 30 H -0.01 0.19 0.11 -0.55 8.40 8.15 2dkjB1 ALA 30 HA 0.07 0.09 0.27 -0.75 4.34 4.01 2dkjB1 ALA 30 HB3 0.06 0.02 -0.09 -0.04 1.41 1.35 2dkjB1 SER 31 H 0.10 0.03 -0.36 -0.55 8.46 7.68 2dkjB1 SER 31 HA -0.12 0.14 0.69 -0.75 4.49 4.45 2dkjB1 SER 31 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 2dkjB1 SER 31 HB3 0.14 -0.00 0.02 -0.04 3.93 4.04 2dkjB1 GLU 32 H -0.01 0.49 -0.32 -0.55 8.60 8.21 2dkjB1 GLU 32 HA -0.05 0.12 0.91 -0.75 4.29 4.51 2dkjB1 GLU 32 HB2 -0.10 0.10 0.02 -0.04 2.09 2.07 2dkjB1 GLU 32 HB3 -0.20 0.09 0.08 -0.04 1.99 1.91 2dkjB1 GLU 32 HG2 -0.05 0.01 -0.06 -0.04 2.34 2.20 2dkjB1 GLU 32 HG3 -0.02 -0.15 -0.17 -0.04 2.34 1.95 2dkjB1 ASN 33 H -0.21 0.30 0.21 -0.55 8.53 8.29 2dkjB1 ASN 33 HA -0.22 0.09 0.37 -0.75 4.76 4.25 2dkjB1 ASN 33 HB2 -0.01 -0.01 -0.41 -0.04 2.88 2.42 2dkjB1 ASN 33 HB3 -0.01 -0.03 -0.13 -0.04 2.79 2.58 2dkjB1 ASN 33 HD21 0.30 0.04 -0.05 -0.04 7.03 7.28 2dkjB1 ASN 33 HD22 0.12 0.30 -0.07 -0.04 7.74 8.05 2dkjB1 PHE 34 H 0.05 0.30 0.09 -0.55 8.34 8.22 2dkjB1 PHE 34 HA 0.02 0.10 0.91 -0.75 4.62 4.91 2dkjB1 PHE 34 HB2 0.03 0.02 0.13 -0.04 3.15 3.29 2dkjB1 PHE 34 HB3 0.02 0.07 0.02 -0.04 3.06 3.14 2dkjB1 PHE 34 HD2 0.04 0.03 0.04 -0.04 7.28 7.35 2dkjB1 PHE 34 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.26 2dkjB1 PHE 34 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 2dkjB1 VAL 35 H 0.11 0.08 0.04 -0.55 8.24 7.93 2dkjB1 VAL 35 HA 0.06 0.24 0.55 -0.75 4.13 4.22 2dkjB1 VAL 35 HB 0.02 -0.08 -0.01 -0.04 2.12 2.02 2dkjB1 VAL 35 HG13 0.02 0.01 -0.28 -0.04 0.97 0.69 2dkjB1 VAL 35 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.87 2dkjB1 SER 36 H 0.03 0.15 0.19 -0.55 8.46 8.29 2dkjB1 SER 36 HA 0.03 0.17 0.51 -0.75 4.49 4.45 2dkjB1 SER 36 HB2 0.03 -0.05 0.19 -0.04 3.95 4.07 2dkjB1 SER 36 HB3 0.03 0.21 0.17 -0.04 3.93 4.29 2dkjB1 LYS 37 H 0.02 0.20 0.20 -0.55 8.42 8.28 2dkjB1 LYS 37 HA 0.01 0.16 0.44 -0.75 4.32 4.18 2dkjB1 LYS 37 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 2dkjB1 LYS 37 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 2dkjB1 LYS 37 HG2 0.01 0.07 0.05 -0.04 1.46 1.55 2dkjB1 LYS 37 HG3 0.01 -0.07 0.11 -0.04 1.46 1.46 2dkjB1 LYS 37 HD2 0.00 -0.01 0.05 -0.04 1.69 1.70 2dkjB1 LYS 37 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2dkjB1 LYS 37 HE2 -0.00 0.07 0.05 -0.04 2.99 3.07 2dkjB1 LYS 37 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 2dkjB1 GLN 38 H 0.01 0.12 -0.11 -0.55 8.47 7.95 2dkjB1 GLN 38 HA -0.01 0.11 0.48 -0.75 4.36 4.20 2dkjB1 GLN 38 HB2 -0.02 0.04 0.04 -0.04 2.15 2.17 2dkjB1 GLN 38 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2dkjB1 GLN 38 HG2 0.03 -0.05 0.04 -0.04 2.40 2.38 2dkjB1 GLN 38 HG3 0.02 0.03 -0.14 -0.04 2.39 2.26 2dkjB1 GLN 38 HE21 0.21 0.05 -0.02 -0.04 6.97 7.17 2dkjB1 GLN 38 HE22 0.11 0.01 -0.01 -0.04 7.69 7.76 2dkjB1 VAL 39 H 0.01 0.11 -0.33 -0.55 8.24 7.48 2dkjB1 VAL 39 HA -0.03 0.08 0.49 -0.75 4.13 3.92 2dkjB1 VAL 39 HB 0.00 0.08 0.08 -0.04 2.12 2.24 2dkjB1 VAL 39 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 2dkjB1 VAL 39 HG23 -0.02 0.05 0.04 -0.04 0.95 0.98 2dkjB1 ARG 40 H 0.01 0.44 -0.28 -0.55 8.46 8.07 2dkjB1 ARG 40 HA 0.00 0.01 0.39 -0.75 4.34 3.99 2dkjB1 ARG 40 HB2 0.01 0.12 0.14 -0.04 1.90 2.13 2dkjB1 ARG 40 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 2dkjB1 ARG 40 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.58 2dkjB1 ARG 40 HG3 0.02 -0.00 -0.08 -0.04 1.67 1.57 2dkjB1 ARG 40 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.14 2dkjB1 ARG 40 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 2dkjB1 GLU 41 H -0.00 0.43 -0.18 -0.55 8.60 8.30 2dkjB1 GLU 41 HA -0.00 0.04 0.35 -0.75 4.29 3.92 2dkjB1 GLU 41 HB2 -0.01 0.04 0.08 -0.04 2.09 2.17 2dkjB1 GLU 41 HB3 -0.02 0.07 0.14 -0.04 1.99 2.15 2dkjB1 GLU 41 HG2 -0.02 -0.02 -0.24 -0.04 2.34 2.02 2dkjB1 GLU 41 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2dkjB1 ALA 42 H -0.02 0.48 -0.25 -0.55 8.40 8.07 2dkjB1 ALA 42 HA -0.02 -0.02 0.42 -0.75 4.34 3.96 2dkjB1 ALA 42 HB3 -0.04 0.00 -0.02 -0.04 1.41 1.31 2dkjB1 VAL 43 H -0.01 0.51 -0.12 -0.55 8.24 8.07 2dkjB1 VAL 43 HA 0.05 -0.00 0.21 -0.75 4.13 3.63 2dkjB1 VAL 43 HB 0.01 0.10 0.12 -0.04 2.12 2.30 2dkjB1 VAL 43 HG13 0.03 -0.03 -0.07 -0.04 0.97 0.86 2dkjB1 VAL 43 HG23 -0.05 0.01 0.06 -0.04 0.95 0.93 2dkjB1 GLY 44 H 0.02 0.49 -0.37 -0.55 8.43 8.02 2dkjB1 GLY 44 HA2 0.01 0.06 0.61 -0.51 4.01 4.19 2dkjB1 GLY 44 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 2dkjB1 SER 45 H 0.02 0.34 -0.59 -0.55 8.46 7.68 2dkjB1 SER 45 HA -0.02 0.15 0.59 -0.75 4.49 4.45 2dkjB1 SER 45 HB2 -0.02 -0.16 0.19 -0.04 3.95 3.92 2dkjB1 SER 45 HB3 -0.01 0.20 0.20 -0.04 3.93 4.28 2dkjB1 VAL 46 H -0.03 0.18 0.16 -0.55 8.24 8.00 2dkjB1 VAL 46 HA -0.06 0.18 0.48 -0.75 4.13 3.97 2dkjB1 VAL 46 HB -0.03 0.01 0.15 -0.04 2.12 2.20 2dkjB1 VAL 46 HG13 -0.03 0.03 0.06 -0.04 0.97 0.99 2dkjB1 VAL 46 HG23 -0.02 0.00 -0.06 -0.04 0.95 0.83 2dkjB1 LEU 47 H -0.02 0.13 -0.50 -0.55 8.37 7.44 2dkjB1 LEU 47 HA -0.02 0.08 0.35 -0.75 4.35 4.01 2dkjB1 LEU 47 HB2 0.04 0.08 -0.06 -0.04 1.64 1.67 2dkjB1 LEU 47 HB3 0.03 -0.08 -0.23 -0.04 1.64 1.31 2dkjB1 LEU 47 HG -0.01 -0.03 -0.03 -0.04 1.64 1.53 2dkjB1 LEU 47 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2dkjB1 LEU 47 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 2dkjB1 THR 48 H -0.17 0.35 -0.47 -0.55 8.28 7.44 2dkjB1 THR 48 HA -0.16 -0.05 0.47 -0.75 4.39 3.90 2dkjB1 THR 48 HB -1.09 0.05 0.10 -0.04 4.32 3.34 2dkjB1 THR 48 HG23 -0.21 0.03 -0.10 -0.04 1.22 0.90 2dkjB1 ASN 49 H -0.09 0.51 -0.34 -0.55 8.53 8.07 2dkjB1 ASN 49 HA -0.07 0.10 0.47 -0.75 4.76 4.51 2dkjB1 ASN 49 HB2 -0.03 0.09 0.08 -0.04 2.88 2.97 2dkjB1 ASN 49 HB3 -0.02 -0.04 0.15 -0.04 2.79 2.84 2dkjB1 ASN 49 HD21 -0.04 -0.02 0.05 -0.04 7.03 6.97 2dkjB1 ASN 49 HD22 -0.03 0.00 0.10 -0.04 7.74 7.76 2dkjB1 LYS 50 H -0.05 0.34 -0.46 -0.55 8.42 7.70 2dkjB1 LYS 50 HA 0.03 0.18 1.05 -0.75 4.32 4.83 2dkjB1 LYS 50 HB2 0.00 -0.03 -0.09 -0.04 1.87 1.71 2dkjB1 LYS 50 HB3 -0.01 0.00 0.06 -0.04 1.79 1.79 2dkjB1 LYS 50 HG2 0.02 -0.11 -0.12 -0.04 1.46 1.21 2dkjB1 LYS 50 HG3 0.03 0.03 -0.46 -0.04 1.46 1.01 2dkjB1 LYS 50 HD2 0.08 -0.04 0.09 -0.04 1.69 1.77 2dkjB1 LYS 50 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2dkjB1 LYS 50 HE2 0.05 -0.02 -0.49 -0.04 2.99 2.49 2dkjB1 LYS 50 HE3 0.09 0.09 -0.19 -0.04 2.99 2.94 2dkjB1 TYR 51 H 0.18 0.20 0.12 -0.55 8.29 8.23 2dkjB1 TYR 51 HA -0.03 0.11 0.66 -0.75 4.56 4.54 2dkjB1 TYR 51 HB2 0.10 0.04 0.17 -0.04 3.06 3.33 2dkjB1 TYR 51 HB3 0.07 -0.04 0.10 -0.04 2.98 3.07 2dkjB1 TYR 51 HD2 -0.04 -0.04 0.02 -0.04 7.15 7.05 2dkjB1 TYR 51 HE2 -0.01 -0.07 0.06 -0.04 6.85 6.79 2dkjB1 ALA 52 H -0.08 0.24 0.11 -0.55 8.40 8.11 2dkjB1 ALA 52 HA -0.06 0.21 0.87 -0.75 4.34 4.59 2dkjB1 ALA 52 HB3 -0.09 -0.00 -0.04 -0.04 1.41 1.23 2dkjB1 GLU 53 H -0.22 0.05 -0.16 -0.55 8.60 7.73 2dkjB1 GLU 53 HA -0.87 0.15 0.41 -0.75 4.29 3.23 2dkjB1 GLU 53 HB2 -0.62 -0.08 0.07 -0.04 2.09 1.41 2dkjB1 GLU 53 HB3 -1.37 0.09 -0.05 -0.04 1.99 0.63 2dkjB1 GLU 53 HG2 -0.52 0.16 -0.42 -0.04 2.34 1.52 2dkjB1 GLU 53 HG3 -0.09 -0.11 -0.04 -0.04 2.34 2.06 2dkjB1 GLY 54 H -1.46 0.18 0.21 -0.55 8.43 6.81 2dkjB1 GLY 54 HA2 -0.21 0.05 0.31 -0.51 4.01 3.66 2dkjB1 GLY 54 HA3 -0.25 0.18 0.97 -0.51 4.01 4.40 2dkjB1 TYR 55 H 0.06 0.56 0.07 -0.55 8.29 8.42 2dkjB1 TYR 55 HA -0.04 0.17 0.77 -0.75 4.56 4.70 2dkjB1 TYR 55 HB2 0.05 0.02 -0.02 -0.04 3.06 3.07 2dkjB1 TYR 55 HB3 0.03 0.03 0.07 -0.04 2.98 3.06 2dkjB1 TYR 55 HD2 0.05 -0.03 -0.04 -0.04 7.15 7.09 2dkjB1 TYR 55 HE2 0.09 0.05 -0.02 -0.04 6.85 6.94 2dkjB1 PRO 56 HA 0.03 -0.07 0.42 -0.51 4.44 4.31 2dkjB1 PRO 56 HB2 0.06 0.06 0.08 -0.04 2.28 2.44 2dkjB1 PRO 56 HB3 0.03 0.04 0.10 -0.04 2.02 2.16 2dkjB1 PRO 56 HG2 0.05 0.05 0.01 -0.04 2.03 2.10 2dkjB1 PRO 56 HG3 0.03 -0.01 0.07 -0.04 2.03 2.08 2dkjB1 PRO 56 HD2 0.20 0.14 0.16 -0.04 3.68 4.15 2dkjB1 PRO 56 HD3 0.13 0.15 0.16 -0.04 3.65 4.05 2dkjB1 GLY 57 H 0.04 0.06 0.15 -0.55 8.43 8.13 2dkjB1 GLY 57 HA2 0.04 -0.05 0.34 -0.51 4.01 3.84 2dkjB1 GLY 57 HA3 0.05 0.12 0.44 -0.51 4.01 4.11 2dkjB1 ALA 58 H 0.08 0.59 -0.50 -0.55 8.40 8.02 2dkjB1 ALA 58 HA 0.09 0.13 0.63 -0.75 4.34 4.43 2dkjB1 ALA 58 HB3 0.14 -0.00 -0.03 -0.04 1.41 1.48 2dkjB1 ARG 59 H 0.07 0.05 -0.04 -0.55 8.46 7.98 2dkjB1 ARG 59 HA -0.02 0.24 0.86 -0.75 4.34 4.67 2dkjB1 ARG 59 HB2 0.05 0.04 -0.02 -0.04 1.90 1.93 2dkjB1 ARG 59 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.76 2dkjB1 ARG 59 HG2 0.01 -0.13 -0.12 -0.04 1.67 1.40 2dkjB1 ARG 59 HG3 0.00 -0.12 -0.09 -0.04 1.67 1.43 2dkjB1 ARG 59 HD2 -0.12 -0.00 -0.32 -0.04 3.22 2.74 2dkjB1 ARG 59 HD3 -0.12 0.07 -0.57 -0.04 3.22 2.56 2dkjB1 TYR 60 H -0.02 0.51 0.18 -0.55 8.29 8.41 2dkjB1 TYR 60 HA 0.02 0.10 0.46 -0.75 4.56 4.38 2dkjB1 TYR 60 HB2 -0.48 -0.05 0.11 -0.04 3.06 2.60 2dkjB1 TYR 60 HB3 -0.33 -0.02 -0.03 -0.04 2.98 2.55 2dkjB1 TYR 60 HD2 -0.05 -0.02 -0.13 -0.04 7.15 6.91 2dkjB1 TYR 60 HE2 0.17 0.02 -0.05 -0.04 6.85 6.95 2dkjB1 TYR 61 H 0.06 0.08 -0.02 -0.55 8.29 7.86 2dkjB1 TYR 61 HA 0.05 0.21 0.94 -0.75 4.56 5.01 2dkjB1 TYR 61 HB2 0.05 0.07 0.07 -0.04 3.06 3.21 2dkjB1 TYR 61 HB3 0.04 0.02 0.10 -0.04 2.98 3.10 2dkjB1 TYR 61 HD2 0.05 0.17 -0.30 -0.04 7.15 7.03 2dkjB1 TYR 61 HE2 -0.06 0.02 -0.03 -0.04 6.85 6.72 2dkjB1 GLY 62 H 0.12 0.12 0.13 -0.55 8.43 8.25 2dkjB1 GLY 62 HA2 0.07 0.09 0.55 -0.51 4.01 4.22 2dkjB1 GLY 62 HA3 0.06 0.05 0.35 -0.51 4.01 3.96 2dkjB1 GLY 63 H 0.04 0.12 0.16 -0.55 8.43 8.21 2dkjB1 GLY 63 HA2 0.02 0.01 0.37 -0.51 4.01 3.91 2dkjB1 GLY 63 HA3 0.04 0.23 0.59 -0.51 4.01 4.36 2dkjB1 CYS 64 H 0.04 0.17 -0.22 -0.55 8.50 7.94 2dkjB1 CYS 64 HA 0.02 0.18 0.72 -0.75 4.58 4.75 2dkjB1 CYS 64 HB2 0.02 0.05 -0.01 -0.04 2.97 2.99 2dkjB1 CYS 64 HB3 0.00 -0.09 0.08 -0.04 2.97 2.91 2dkjB1 GLU 65 H 0.02 0.10 -0.34 -0.55 8.60 7.84 2dkjB1 GLU 65 HA 0.01 0.09 0.33 -0.75 4.29 3.97 2dkjB1 GLU 65 HB2 0.01 0.08 -0.01 -0.04 2.09 2.13 2dkjB1 GLU 65 HB3 0.01 0.02 0.08 -0.04 1.99 2.07 2dkjB1 GLU 65 HG2 0.01 -0.19 0.01 -0.04 2.34 2.13 2dkjB1 GLU 65 HG3 0.01 0.09 -0.03 -0.04 2.34 2.37 2dkjB1 VAL 66 H 0.00 0.14 -0.21 -0.55 8.24 7.62 2dkjB1 VAL 66 HA -0.00 0.17 0.61 -0.75 4.13 4.16 2dkjB1 VAL 66 HB -0.00 0.01 0.03 -0.04 2.12 2.12 2dkjB1 VAL 66 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 2dkjB1 VAL 66 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 2dkjB1 ILE 67 H -0.00 0.08 -0.15 -0.55 8.25 7.63 2dkjB1 ILE 67 HA -0.01 0.05 0.37 -0.75 4.18 3.82 2dkjB1 ILE 67 HB -0.01 0.05 0.08 -0.04 1.89 1.97 2dkjB1 ILE 67 HG12 -0.00 -0.05 0.07 -0.04 1.49 1.46 2dkjB1 ILE 67 HG13 -0.01 0.09 -0.03 -0.04 1.21 1.22 2dkjB1 ILE 67 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.74 2dkjB1 ILE 67 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 2dkjB1 ASP 68 H -0.00 0.66 -0.29 -0.55 8.40 8.22 2dkjB1 ASP 68 HA -0.00 0.02 0.39 -0.75 4.63 4.28 2dkjB1 ASP 68 HB2 0.01 0.18 0.08 -0.04 2.71 2.93 2dkjB1 ASP 68 HB3 0.02 -0.01 -0.00 -0.04 2.70 2.66 2dkjB1 ARG 69 H -0.00 0.31 -0.27 -0.55 8.46 7.94 2dkjB1 ARG 69 HA 0.00 0.05 0.49 -0.75 4.34 4.13 2dkjB1 ARG 69 HB2 -0.01 0.12 0.17 -0.04 1.90 2.14 2dkjB1 ARG 69 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 2dkjB1 ARG 69 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 2dkjB1 ARG 69 HG3 0.00 0.17 0.13 -0.04 1.67 1.93 2dkjB1 ARG 69 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2dkjB1 ARG 69 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 2dkjB1 VAL 70 H -0.01 0.38 -0.21 -0.55 8.24 7.85 2dkjB1 VAL 70 HA -0.02 0.06 0.46 -0.75 4.13 3.87 2dkjB1 VAL 70 HB -0.02 0.09 0.18 -0.04 2.12 2.33 2dkjB1 VAL 70 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.73 2dkjB1 VAL 70 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.90 2dkjB1 GLU 71 H -0.02 0.67 0.03 -0.55 8.60 8.73 2dkjB1 GLU 71 HA -0.02 0.03 0.38 -0.75 4.29 3.92 2dkjB1 GLU 71 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 2dkjB1 GLU 71 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 2dkjB1 GLU 71 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 2dkjB1 GLU 71 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.24 2dkjB1 SER 72 H 0.00 0.61 -0.18 -0.55 8.46 8.34 2dkjB1 SER 72 HA 0.01 0.00 0.43 -0.75 4.49 4.17 2dkjB1 SER 72 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 2dkjB1 SER 72 HB3 0.01 0.06 0.16 -0.04 3.93 4.11 2dkjB1 LEU 73 H 0.00 0.52 -0.28 -0.55 8.37 8.07 2dkjB1 LEU 73 HA 0.02 0.00 0.43 -0.75 4.35 4.04 2dkjB1 LEU 73 HB2 -0.00 0.11 0.18 -0.04 1.64 1.89 2dkjB1 LEU 73 HB3 -0.00 0.10 0.17 -0.04 1.64 1.86 2dkjB1 LEU 73 HG 0.03 -0.01 -0.10 -0.04 1.64 1.51 2dkjB1 LEU 73 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2dkjB1 LEU 73 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2dkjB1 ALA 74 H 0.02 0.47 -0.20 -0.55 8.40 8.13 2dkjB1 ALA 74 HA 0.18 0.02 0.41 -0.75 4.34 4.20 2dkjB1 ALA 74 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2dkjB1 ILE 75 H 0.02 0.58 -0.11 -0.55 8.25 8.19 2dkjB1 ILE 75 HA -0.05 -0.03 0.34 -0.75 4.18 3.68 2dkjB1 ILE 75 HB -0.03 0.10 0.21 -0.04 1.89 2.13 2dkjB1 ILE 75 HG12 -0.13 -0.05 -0.05 -0.04 1.49 1.21 2dkjB1 ILE 75 HG13 -0.03 0.10 0.05 -0.04 1.21 1.29 2dkjB1 ILE 75 HG23 -0.13 -0.01 -0.13 -0.04 0.93 0.63 2dkjB1 ILE 75 HD13 -0.02 -0.03 -0.02 -0.04 0.88 0.78 2dkjB1 GLU 76 H 0.00 0.72 -0.02 -0.55 8.60 8.75 2dkjB1 GLU 76 HA -0.03 0.03 0.38 -0.75 4.29 3.92 2dkjB1 GLU 76 HB2 0.01 0.07 0.10 -0.04 2.09 2.22 2dkjB1 GLU 76 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 2dkjB1 GLU 76 HG2 0.00 0.21 0.10 -0.04 2.34 2.61 2dkjB1 GLU 76 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.25 2dkjB1 ARG 77 H 0.05 0.54 -0.26 -0.55 8.46 8.25 2dkjB1 ARG 77 HA -0.00 0.04 0.47 -0.75 4.34 4.09 2dkjB1 ARG 77 HB2 0.24 0.11 0.15 -0.04 1.90 2.35 2dkjB1 ARG 77 HB3 0.16 -0.04 -0.06 -0.04 1.80 1.82 2dkjB1 ARG 77 HG2 0.09 -0.03 -0.01 -0.04 1.67 1.67 2dkjB1 ARG 77 HG3 0.08 0.05 0.05 -0.04 1.67 1.80 2dkjB1 ARG 77 HD2 0.13 -0.03 -0.07 -0.04 3.22 3.21 2dkjB1 ARG 77 HD3 0.20 0.00 -0.05 -0.04 3.22 3.33 2dkjB1 ALA 78 H -0.08 0.54 -0.20 -0.55 8.40 8.11 2dkjB1 ALA 78 HA -0.68 0.03 0.39 -0.75 4.34 3.33 2dkjB1 ALA 78 HB3 -0.34 0.02 0.02 -0.04 1.41 1.08 2dkjB1 LYS 79 H -0.10 0.55 -0.20 -0.55 8.42 8.11 2dkjB1 LYS 79 HA -0.03 -0.10 0.33 -0.75 4.32 3.77 2dkjB1 LYS 79 HB2 -0.04 0.08 0.11 -0.04 1.87 1.98 2dkjB1 LYS 79 HB3 -0.02 0.17 -0.03 -0.04 1.79 1.87 2dkjB1 LYS 79 HG2 -0.03 -0.09 -0.46 -0.04 1.46 0.84 2dkjB1 LYS 79 HG3 -0.11 0.04 -0.16 -0.04 1.46 1.18 2dkjB1 LYS 79 HD2 -0.05 -0.13 -0.21 -0.04 1.69 1.26 2dkjB1 LYS 79 HD3 -0.04 -0.04 -0.22 -0.04 1.68 1.34 2dkjB1 LYS 79 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 2dkjB1 LYS 79 HE3 0.03 0.08 -0.20 -0.04 2.99 2.86 2dkjB1 ALA 80 H -0.07 0.50 -0.19 -0.55 8.40 8.10 2dkjB1 ALA 80 HA -0.04 0.02 0.46 -0.75 4.34 4.03 2dkjB1 ALA 80 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 2dkjB1 LEU 81 H -0.19 0.59 -0.15 -0.55 8.37 8.07 2dkjB1 LEU 81 HA -0.26 0.08 0.43 -0.75 4.35 3.84 2dkjB1 LEU 81 HB2 -0.33 0.05 0.10 -0.04 1.64 1.42 2dkjB1 LEU 81 HB3 -0.59 -0.01 0.13 -0.04 1.64 1.12 2dkjB1 LEU 81 HG -1.16 -0.05 -0.15 -0.04 1.64 0.24 2dkjB1 LEU 81 HD13 -0.30 0.03 -0.07 -0.04 0.93 0.54 2dkjB1 LEU 81 HD23 -0.44 -0.03 -0.05 -0.04 0.89 0.33 2dkjB1 PHE 82 H -0.08 0.42 -0.22 -0.55 8.34 7.91 2dkjB1 PHE 82 HA -0.05 0.23 0.83 -0.75 4.62 4.87 2dkjB1 PHE 82 HB2 -0.13 0.07 -0.03 -0.04 3.15 3.02 2dkjB1 PHE 82 HB3 -0.08 -0.13 0.01 -0.04 3.06 2.82 2dkjB1 PHE 82 HD2 -0.17 0.07 -0.06 -0.04 7.28 7.08 2dkjB1 PHE 82 HE2 -0.19 0.02 -0.06 -0.04 7.38 7.11 2dkjB1 PHE 82 HZ -0.08 -0.05 -0.16 -0.04 7.32 7.00 2dkjB1 GLY 83 H -0.01 0.33 -0.26 -0.55 8.43 7.95 2dkjB1 GLY 83 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 2dkjB1 GLY 83 HA3 0.02 -0.01 0.43 -0.51 4.01 3.93 2dkjB1 ALA 84 H 0.03 0.41 0.09 -0.55 8.40 8.38 2dkjB1 ALA 84 HA 0.03 0.15 0.76 -0.75 4.34 4.53 2dkjB1 ALA 84 HB3 0.03 -0.02 -0.04 -0.04 1.41 1.33 2dkjB1 ALA 85 H 0.08 0.30 0.28 -0.55 8.40 8.51 2dkjB1 ALA 85 HA 0.05 0.14 0.64 -0.75 4.34 4.42 2dkjB1 ALA 85 HB3 0.06 -0.02 0.01 -0.04 1.41 1.42 2dkjB1 TRP 86 H 0.20 0.29 0.05 -0.55 7.97 7.97 2dkjB1 TRP 86 HA -0.03 0.14 0.60 -0.75 4.62 4.58 2dkjB1 TRP 86 HB2 -0.04 0.07 -0.14 -0.04 3.23 3.08 2dkjB1 TRP 86 HB3 -0.04 -0.05 -0.22 -0.04 3.23 2.88 2dkjB1 TRP 86 HD1 -0.07 0.05 -0.02 -0.04 7.22 7.15 2dkjB1 TRP 86 HE1 -0.15 0.04 -0.20 -0.04 10.20 9.85 2dkjB1 TRP 86 HE3 -0.06 -0.11 -0.38 -0.04 7.59 7.00 2dkjB1 TRP 86 HZ2 -0.09 0.02 -0.15 -0.04 7.44 7.18 2dkjB1 TRP 86 HZ3 -0.07 0.02 -0.47 -0.04 7.13 6.56 2dkjB1 TRP 86 HH2 -0.06 -0.01 -0.18 -0.04 7.19 6.89 2dkjB1 ALA 87 H -0.91 0.29 0.15 -0.55 8.40 7.39 2dkjB1 ALA 87 HA -0.99 0.29 0.80 -0.75 4.34 3.68 2dkjB1 ALA 87 HB3 -0.32 0.01 -0.07 -0.04 1.41 1.00 2dkjB1 ASN 88 H -0.79 0.69 0.30 -0.55 8.53 8.17 2dkjB1 ASN 88 HA -0.32 0.14 0.86 -0.75 4.76 4.69 2dkjB1 ASN 88 HB2 -0.25 0.07 -0.06 -0.04 2.88 2.61 2dkjB1 ASN 88 HB3 -0.20 -0.04 0.14 -0.04 2.79 2.64 2dkjB1 ASN 88 HD21 0.38 0.06 0.01 -0.04 7.03 7.44 2dkjB1 ASN 88 HD22 0.25 0.04 -0.03 -0.04 7.74 7.97 2dkjB1 VAL 89 H -0.08 0.19 0.07 -0.55 8.24 7.87 2dkjB1 VAL 89 HA -0.04 0.25 0.90 -0.75 4.13 4.48 2dkjB1 VAL 89 HB 0.01 0.03 0.11 -0.04 2.12 2.23 2dkjB1 VAL 89 HG13 0.06 -0.00 -0.29 -0.04 0.97 0.70 2dkjB1 VAL 89 HG23 -0.02 0.00 -0.06 -0.04 0.95 0.83 2dkjB1 GLN 90 H -0.02 0.01 -0.18 -0.55 8.47 7.73 2dkjB1 GLN 90 HA -0.08 0.16 0.66 -0.75 4.36 4.35 2dkjB1 GLN 90 HB2 -0.01 0.02 -0.01 -0.04 2.15 2.11 2dkjB1 GLN 90 HB3 -0.14 -0.00 -0.01 -0.04 2.02 1.83 2dkjB1 GLN 90 HG2 -0.12 -0.04 -0.05 -0.04 2.40 2.15 2dkjB1 GLN 90 HG3 -0.02 -0.09 -0.01 -0.04 2.39 2.23 2dkjB1 GLN 90 HE21 -0.80 0.68 0.22 -0.04 6.97 7.03 2dkjB1 GLN 90 HE22 -0.23 -0.16 0.06 -0.04 7.69 7.32 2dkjB1 PRO 91 HA -0.18 0.03 0.31 -0.51 4.44 4.10 2dkjB1 PRO 91 HB2 -0.05 -0.12 -0.16 -0.04 2.28 1.90 2dkjB1 PRO 91 HB3 -0.06 -0.05 -0.15 -0.04 2.02 1.72 2dkjB1 PRO 91 HG2 -0.05 0.02 -0.26 -0.04 2.03 1.69 2dkjB1 PRO 91 HG3 -0.04 0.08 -0.14 -0.04 2.03 1.89 2dkjB1 PRO 91 HD2 -0.06 0.34 -0.46 -0.04 3.68 3.46 2dkjB1 PRO 91 HD3 -0.05 -0.09 -0.28 -0.04 3.65 3.19 2dkjB1 HIS 92 H -0.23 0.14 0.17 -0.55 8.41 7.95 2dkjB1 HIS 92 HA -0.06 0.17 0.44 -0.75 4.63 4.44 2dkjB1 HIS 92 HB2 -0.03 -0.08 0.06 -0.04 3.26 3.17 2dkjB1 HIS 92 HB3 -0.04 0.02 0.11 -0.04 3.20 3.26 2dkjB1 HIS 92 HD2 -0.02 0.01 0.04 -0.04 6.97 6.95 2dkjB1 HIS 92 HE1 -0.07 0.11 0.10 -0.04 7.75 7.85 2dkjB1 SER 93 H 0.03 0.14 -0.27 -0.55 8.46 7.81 2dkjB1 SER 93 HA 0.08 0.16 0.28 -0.75 4.49 4.25 2dkjB1 SER 93 HB2 0.07 -0.05 0.10 -0.04 3.95 4.03 2dkjB1 SER 93 HB3 0.06 0.29 -0.27 -0.04 3.93 3.97 2dkjB1 GLY 94 H 0.07 0.24 0.06 -0.55 8.43 8.26 2dkjB1 GLY 94 HA2 -0.06 0.22 0.41 -0.51 4.01 4.08 2dkjB1 GLY 94 HA3 -0.08 0.07 0.24 -0.51 4.01 3.73 2dkjB1 SER 95 H 0.05 0.11 -0.16 -0.55 8.46 7.90 2dkjB1 SER 95 HA 0.14 0.08 0.39 -0.75 4.49 4.35 2dkjB1 SER 95 HB2 0.11 0.01 0.01 -0.04 3.95 4.04 2dkjB1 SER 95 HB3 0.27 0.08 -0.04 -0.04 3.93 4.20 2dkjB1 GLN 96 H 0.02 0.04 -0.35 -0.55 8.47 7.63 2dkjB1 GLN 96 HA -0.11 0.15 0.43 -0.75 4.36 4.08 2dkjB1 GLN 96 HB2 -0.01 -0.18 0.07 -0.04 2.15 1.99 2dkjB1 GLN 96 HB3 -0.08 0.07 -0.04 -0.04 2.02 1.94 2dkjB1 GLN 96 HG2 0.05 0.02 0.01 -0.04 2.40 2.43 2dkjB1 GLN 96 HG3 -0.05 0.16 -0.01 -0.04 2.39 2.45 2dkjB1 GLN 96 HE21 -0.02 -0.01 -0.14 -0.04 6.97 6.76 2dkjB1 GLN 96 HE22 -0.13 0.10 -0.11 -0.04 7.69 7.52 2dkjB1 ALA 97 H -0.04 0.30 -0.31 -0.55 8.40 7.81 2dkjB1 ALA 97 HA -0.05 0.07 0.36 -0.75 4.34 3.96 2dkjB1 ALA 97 HB3 -0.07 0.04 0.14 -0.04 1.41 1.48 2dkjB1 ASN 98 H -0.07 0.40 -0.18 -0.55 8.53 8.14 2dkjB1 ASN 98 HA -0.29 0.05 0.38 -0.75 4.76 4.14 2dkjB1 ASN 98 HB2 0.03 0.02 0.11 -0.04 2.88 3.01 2dkjB1 ASN 98 HB3 -0.45 0.06 -0.06 -0.04 2.79 2.30 2dkjB1 ASN 98 HD21 0.06 -0.08 -0.13 -0.04 7.03 6.83 2dkjB1 ASN 98 HD22 0.04 -0.08 -0.11 -0.04 7.74 7.56 2dkjB1 MET 99 H -0.10 0.47 -0.18 -0.55 8.47 8.10 2dkjB1 MET 99 HA -0.05 0.02 0.32 -0.75 4.52 4.06 2dkjB1 MET 99 HB2 -0.92 -0.04 0.07 -0.04 2.15 1.22 2dkjB1 MET 99 HB3 -0.28 0.03 0.12 -0.04 2.03 1.86 2dkjB1 MET 99 HG2 -0.20 0.08 -0.26 -0.04 2.63 2.20 2dkjB1 MET 99 HG3 -0.54 -0.03 -0.03 -0.04 2.56 1.91 2dkjB1 MET 99 HE3 -0.73 -0.03 -0.04 -0.04 2.10 1.27 2dkjB1 ALA 100 H -0.10 0.52 -0.24 -0.55 8.40 8.04 2dkjB1 ALA 100 HA -0.03 0.10 0.30 -0.75 4.34 3.95 2dkjB1 ALA 100 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.31 2dkjB1 VAL 101 H -0.09 0.40 -0.24 -0.55 8.24 7.76 2dkjB1 VAL 101 HA -0.04 0.04 0.38 -0.75 4.13 3.75 2dkjB1 VAL 101 HB -0.15 0.04 0.09 -0.04 2.12 2.06 2dkjB1 VAL 101 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 2dkjB1 VAL 101 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 2dkjB1 TYR 102 H -0.09 0.63 -0.13 -0.55 8.29 8.14 2dkjB1 TYR 102 HA -0.13 0.00 0.29 -0.75 4.56 3.97 2dkjB1 TYR 102 HB2 0.18 0.08 0.04 -0.04 3.06 3.31 2dkjB1 TYR 102 HB3 -0.24 0.00 -0.12 -0.04 2.98 2.58 2dkjB1 TYR 102 HD2 0.24 -0.04 -0.16 -0.04 7.15 7.15 2dkjB1 TYR 102 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 2dkjB1 MET 103 H 0.13 0.48 -0.26 -0.55 8.47 8.27 2dkjB1 MET 103 HA 0.17 0.14 0.43 -0.75 4.52 4.51 2dkjB1 MET 103 HB2 0.04 0.04 0.07 -0.04 2.15 2.26 2dkjB1 MET 103 HB3 0.06 -0.02 0.03 -0.04 2.03 2.06 2dkjB1 MET 103 HG2 0.17 -0.02 -0.04 -0.04 2.63 2.70 2dkjB1 MET 103 HG3 0.17 0.05 0.01 -0.04 2.56 2.75 2dkjB1 MET 103 HE3 -0.00 -0.03 -0.05 -0.04 2.10 1.98 2dkjB1 ALA 104 H -0.00 0.28 -0.41 -0.55 8.40 7.73 2dkjB1 ALA 104 HA -0.04 0.09 0.55 -0.75 4.34 4.18 2dkjB1 ALA 104 HB3 -0.08 -0.03 0.00 -0.04 1.41 1.26 2dkjB1 LEU 105 H -0.07 0.34 -0.17 -0.55 8.37 7.92 2dkjB1 LEU 105 HA -0.22 0.14 0.81 -0.75 4.35 4.33 2dkjB1 LEU 105 HB2 -0.15 0.01 -0.02 -0.04 1.64 1.43 2dkjB1 LEU 105 HB3 -0.43 -0.03 0.05 -0.04 1.64 1.18 2dkjB1 LEU 105 HG -0.24 0.15 -0.04 -0.04 1.64 1.47 2dkjB1 LEU 105 HD13 -0.29 -0.05 -0.12 -0.04 0.93 0.43 2dkjB1 LEU 105 HD23 -0.92 0.01 -0.15 -0.04 0.89 -0.22 2dkjB1 MET 106 H -0.02 0.49 -0.04 -0.55 8.47 8.35 2dkjB1 MET 106 HA 0.02 0.15 0.88 -0.75 4.52 4.82 2dkjB1 MET 106 HB2 -0.24 0.06 -0.12 -0.04 2.15 1.80 2dkjB1 MET 106 HB3 -0.03 -0.02 0.02 -0.04 2.03 1.96 2dkjB1 MET 106 HG2 -0.06 0.07 -0.18 -0.04 2.63 2.42 2dkjB1 MET 106 HG3 -0.15 -0.08 -0.38 -0.04 2.56 1.90 2dkjB1 MET 106 HE3 -1.08 -0.02 -0.16 -0.04 2.10 0.80 2dkjB1 GLU 107 H 0.10 0.14 0.16 -0.55 8.60 8.44 2dkjB1 GLU 107 HA 0.12 0.21 0.81 -0.75 4.29 4.68 2dkjB1 GLU 107 HB2 0.07 -0.05 0.06 -0.04 2.09 2.12 2dkjB1 GLU 107 HB3 0.06 0.07 0.06 -0.04 1.99 2.15 2dkjB1 GLU 107 HG2 0.05 -0.01 -0.18 -0.04 2.34 2.15 2dkjB1 GLU 107 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.27 2dkjB1 PRO 108 HA -0.09 0.14 0.47 -0.51 4.44 4.45 2dkjB1 PRO 108 HB2 -0.01 -0.03 0.11 -0.04 2.28 2.31 2dkjB1 PRO 108 HB3 -0.10 0.07 0.15 -0.04 2.02 2.11 2dkjB1 PRO 108 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 2dkjB1 PRO 108 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 2dkjB1 PRO 108 HD2 0.04 0.07 0.21 -0.04 3.68 3.96 2dkjB1 PRO 108 HD3 0.09 0.19 0.20 -0.04 3.65 4.09 2dkjB1 GLY 109 H 0.03 0.54 0.44 -0.55 8.43 8.90 2dkjB1 GLY 109 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 2dkjB1 GLY 109 HA3 0.04 0.12 0.80 -0.51 4.01 4.47 2dkjB1 ASP 110 H 0.20 0.49 -0.06 -0.55 8.40 8.48 2dkjB1 ASP 110 HA 0.07 0.08 0.54 -0.75 4.63 4.56 2dkjB1 ASP 110 HB2 0.10 0.02 0.09 -0.04 2.71 2.88 2dkjB1 ASP 110 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 2dkjB1 THR 111 H 0.04 0.16 0.25 -0.55 8.28 8.18 2dkjB1 THR 111 HA 0.04 0.33 0.88 -0.75 4.39 4.87 2dkjB1 THR 111 HB 0.04 -0.00 0.19 -0.04 4.32 4.51 2dkjB1 THR 111 HG23 0.03 0.02 -0.19 -0.04 1.22 1.04 2dkjB1 LEU 112 H -0.01 0.65 0.23 -0.55 8.37 8.70 2dkjB1 LEU 112 HA -0.11 0.14 0.91 -0.75 4.35 4.54 2dkjB1 LEU 112 HB2 -0.32 0.01 -0.14 -0.04 1.64 1.14 2dkjB1 LEU 112 HB3 -0.07 0.02 -0.10 -0.04 1.64 1.44 2dkjB1 LEU 112 HG -0.14 -0.00 -0.49 -0.04 1.64 0.97 2dkjB1 LEU 112 HD13 -0.39 0.01 -0.14 -0.04 0.93 0.37 2dkjB1 LEU 112 HD23 -0.38 -0.01 -0.27 -0.04 0.89 0.19 2dkjB1 MET 113 H -0.00 0.70 0.36 -0.55 8.47 8.97 2dkjB1 MET 113 HA 0.03 0.40 1.14 -0.75 4.52 5.34 2dkjB1 MET 113 HB2 0.08 0.03 -0.03 -0.04 2.15 2.18 2dkjB1 MET 113 HB3 0.12 -0.01 0.22 -0.04 2.03 2.32 2dkjB1 MET 113 HG2 0.36 -0.10 -0.20 -0.04 2.63 2.65 2dkjB1 MET 113 HG3 0.19 0.05 -0.09 -0.04 2.56 2.67 2dkjB1 MET 113 HE3 0.11 -0.00 -0.09 -0.04 2.10 2.07 2dkjB1 GLY 114 H 0.00 0.53 0.41 -0.55 8.43 8.82 2dkjB1 GLY 114 HA2 0.09 0.18 0.85 -0.51 4.01 4.62 2dkjB1 GLY 114 HA3 -0.02 0.13 0.38 -0.51 4.01 3.99 2dkjB1 MET 115 H -0.16 0.14 0.18 -0.55 8.47 8.07 2dkjB1 MET 115 HA -1.15 0.18 0.71 -0.75 4.52 3.50 2dkjB1 MET 115 HB2 -0.06 0.05 0.07 -0.04 2.15 2.16 2dkjB1 MET 115 HB3 0.06 -0.13 0.06 -0.04 2.03 1.98 2dkjB1 MET 115 HG2 -0.04 -0.03 -0.27 -0.04 2.63 2.25 2dkjB1 MET 115 HG3 -0.17 0.10 -0.03 -0.04 2.56 2.42 2dkjB1 MET 115 HE3 -0.19 0.02 -0.18 -0.04 2.10 1.70 2dkjB1 ASP 116 H -0.25 0.78 0.30 -0.55 8.40 8.67 2dkjB1 ASP 116 HA -0.09 0.10 0.32 -0.75 4.63 4.21 2dkjB1 ASP 116 HB2 -0.11 0.15 -0.10 -0.04 2.71 2.61 2dkjB1 ASP 116 HB3 -0.10 -0.12 0.03 -0.04 2.70 2.47 2dkjB1 LEU 117 H -0.05 0.20 0.07 -0.55 8.37 8.05 2dkjB1 LEU 117 HA -0.03 0.25 0.29 -0.75 4.35 4.11 2dkjB1 ALA 118 H -0.06 0.07 -0.24 -0.55 8.40 7.63 2dkjB1 ALA 118 HA -0.03 0.10 0.32 -0.75 4.34 3.98 2dkjB1 ALA 118 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 2dkjB1 ALA 119 H -0.04 0.22 -0.55 -0.55 8.40 7.48 2dkjB1 ALA 119 HA 0.02 0.18 0.65 -0.75 4.34 4.43 2dkjB1 ALA 119 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 2dkjB1 GLY 120 H 0.03 0.28 -0.32 -0.55 8.43 7.87 2dkjB1 GLY 120 HA2 0.08 0.09 0.13 -0.51 4.01 3.81 2dkjB1 GLY 120 HA3 0.17 0.19 0.61 -0.51 4.01 4.47 2dkjB1 GLY 121 H 0.04 0.47 -0.16 -0.55 8.43 8.24 2dkjB1 GLY 121 HA2 0.27 -0.03 0.43 -0.51 4.01 4.16 2dkjB1 GLY 121 HA3 0.11 0.39 0.04 -0.51 4.01 4.04 2dkjB1 HIS 122 H -0.11 0.13 0.14 -0.55 8.41 8.03 2dkjB1 HIS 122 HA -0.13 0.21 0.61 -0.75 4.63 4.57 2dkjB1 HIS 122 HB2 -0.30 0.05 0.02 -0.04 3.26 2.98 2dkjB1 HIS 122 HB3 -1.11 -0.00 -0.03 -0.04 3.20 2.02 2dkjB1 HIS 122 HD2 -0.01 0.10 0.00 -0.04 6.97 7.03 2dkjB1 HIS 122 HE1 -0.02 0.05 -0.03 -0.04 7.75 7.70 2dkjB1 LEU 123 H -0.98 0.22 0.12 -0.55 8.37 7.18 2dkjB1 LEU 123 HA -0.17 0.10 0.36 -0.75 4.35 3.88 2dkjB1 LEU 123 HB2 -0.16 0.00 0.06 -0.04 1.64 1.50 2dkjB1 LEU 123 HB3 -0.25 0.10 0.10 -0.04 1.64 1.55 2dkjB1 LEU 123 HG -0.77 -0.06 0.07 -0.04 1.64 0.85 2dkjB1 LEU 123 HD13 -0.00 0.01 -0.18 -0.04 0.93 0.72 2dkjB1 LEU 123 HD23 -0.11 0.04 -0.01 -0.04 0.89 0.76 2dkjB1 THR 124 H 0.35 0.07 -0.36 -0.55 8.28 7.79 2dkjB1 THR 124 HA -0.21 0.07 0.52 -0.75 4.39 4.02 2dkjB1 THR 124 HB 0.09 0.09 0.09 -0.04 4.32 4.55 2dkjB1 THR 124 HG23 0.18 -0.02 -0.03 -0.04 1.22 1.31 2dkjB1 HIS 125 H 0.02 0.51 -0.66 -0.55 8.41 7.73 2dkjB1 HIS 125 HA 0.12 0.22 0.65 -0.75 4.63 4.87 2dkjB1 HIS 125 HB2 0.02 0.18 0.01 -0.04 3.26 3.44 2dkjB1 HIS 125 HB3 0.02 -0.02 0.15 -0.04 3.20 3.30 2dkjB1 HIS 125 HD2 0.15 0.15 -0.56 -0.04 6.97 6.67 2dkjB1 HIS 125 HE1 0.03 0.02 -0.28 -0.04 7.75 7.47 2dkjB1 GLY 126 H 0.01 0.02 -0.42 -0.55 8.43 7.49 2dkjB1 GLY 126 HA2 -0.01 0.10 -0.12 -0.51 4.01 3.47 2dkjB1 GLY 126 HA3 -0.01 0.27 0.75 -0.51 4.01 4.50 2dkjB1 SER 127 H -0.06 0.29 0.12 -0.55 8.46 8.26 2dkjB1 SER 127 HA -0.05 0.06 0.41 -0.75 4.49 4.16 2dkjB1 SER 127 HB2 -0.08 -0.01 0.15 -0.04 3.95 3.97 2dkjB1 SER 127 HB3 -0.09 0.07 0.20 -0.04 3.93 4.06 2dkjB1 ARG 128 H -0.03 0.13 0.20 -0.55 8.46 8.20 2dkjB1 ARG 128 HA -0.02 0.20 0.34 -0.75 4.34 4.11 2dkjB1 VAL 129 H -0.03 -0.05 -0.32 -0.55 8.24 7.29 2dkjB1 VAL 129 HA -0.01 0.28 0.74 -0.75 4.13 4.39 2dkjB1 VAL 129 HB -0.01 0.03 0.11 -0.04 2.12 2.22 2dkjB1 VAL 129 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 2dkjB1 VAL 129 HG23 -0.03 -0.03 -0.10 -0.04 0.95 0.75 2dkjB1 ASN 130 H -0.05 0.40 -0.41 -0.55 8.53 7.93 2dkjB1 ASN 130 HA 0.00 0.19 0.76 -0.75 4.76 4.96 2dkjB1 ASN 130 HB2 -0.10 -0.04 -0.07 -0.04 2.88 2.64 2dkjB1 ASN 130 HB3 -0.15 0.11 0.09 -0.04 2.79 2.80 2dkjB1 ASN 130 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.94 2dkjB1 ASN 130 HD22 0.00 0.11 -0.00 -0.04 7.74 7.81 2dkjB1 PHE 131 H 0.15 0.14 0.09 -0.55 8.34 8.16 2dkjB1 PHE 131 HA 0.02 0.14 0.33 -0.75 4.62 4.35 2dkjB1 PHE 131 HB2 0.06 0.11 0.02 -0.04 3.15 3.29 2dkjB1 PHE 131 HB3 0.05 0.03 0.09 -0.04 3.06 3.19 2dkjB1 PHE 131 HD2 0.18 0.05 -0.16 -0.04 7.28 7.31 2dkjB1 PHE 131 HE2 0.17 -0.00 -0.11 -0.04 7.38 7.40 2dkjB1 PHE 131 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.29 2dkjB1 SER 132 H -0.74 -0.04 -0.35 -0.55 8.46 6.78 2dkjB1 SER 132 HA 0.30 0.13 0.26 -0.75 4.49 4.42 2dkjB1 SER 132 HB2 0.01 0.11 -0.24 -0.04 3.95 3.79 2dkjB1 SER 132 HB3 -0.12 0.08 -0.03 -0.04 3.93 3.81 2dkjB1 GLY 133 H -0.07 0.20 -0.31 -0.55 8.43 7.72 2dkjB1 GLY 133 HA2 0.01 0.14 0.41 -0.51 4.01 4.06 2dkjB1 GLY 133 HA3 -0.02 0.03 -0.13 -0.51 4.01 3.37 2dkjB1 LYS 134 H -0.01 0.26 -0.26 -0.55 8.42 7.85 2dkjB1 LYS 134 HA -0.02 0.11 0.54 -0.75 4.32 4.19 2dkjB1 LYS 134 HB2 0.02 -0.08 0.02 -0.04 1.87 1.79 2dkjB1 LYS 134 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.66 2dkjB1 LYS 134 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.42 2dkjB1 LYS 134 HG3 0.00 0.14 -0.22 -0.04 1.46 1.34 2dkjB1 LYS 134 HD2 0.06 -0.14 -0.42 -0.04 1.69 1.14 2dkjB1 LYS 134 HD3 0.03 -0.02 -0.13 -0.04 1.68 1.51 2dkjB1 LYS 134 HE2 0.02 -0.11 -0.60 -0.04 2.99 2.25 2dkjB1 LYS 134 HE3 0.03 -0.05 -0.14 -0.04 2.99 2.79 2dkjB1 LEU 135 H -0.12 0.50 -0.07 -0.55 8.37 8.13 2dkjB1 LEU 135 HA -0.22 0.11 0.62 -0.75 4.35 4.10 2dkjB1 LEU 135 HB2 -0.82 0.08 0.03 -0.04 1.64 0.89 2dkjB1 LEU 135 HB3 -0.80 -0.06 -0.00 -0.04 1.64 0.74 2dkjB1 LEU 135 HG -0.04 -0.05 0.02 -0.04 1.64 1.53 2dkjB1 LEU 135 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.84 2dkjB1 LEU 135 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 2dkjB1 TYR 136 H -0.14 0.29 -0.20 -0.55 8.29 7.69 2dkjB1 TYR 136 HA -0.00 0.02 0.95 -0.75 4.56 4.77 2dkjB1 TYR 136 HB2 -0.08 0.04 -0.08 -0.04 3.06 2.90 2dkjB1 TYR 136 HB3 -0.05 0.20 -0.02 -0.04 2.98 3.06 2dkjB1 TYR 136 HD2 -0.02 0.08 -0.06 -0.04 7.15 7.10 2dkjB1 TYR 136 HE2 0.19 -0.04 -0.43 -0.04 6.85 6.53 2dkjB1 LYS 137 H 0.12 0.65 0.08 -0.55 8.42 8.71 2dkjB1 LYS 137 HA 0.02 0.07 0.67 -0.75 4.32 4.33 2dkjB1 VAL 138 H -0.00 0.18 0.20 -0.55 8.24 8.06 2dkjB1 VAL 138 HA -0.02 0.37 0.94 -0.75 4.13 4.66 2dkjB1 VAL 138 HB -0.02 -0.04 0.11 -0.04 2.12 2.12 2dkjB1 VAL 138 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.67 2dkjB1 VAL 138 HG23 0.00 0.03 -0.18 -0.04 0.95 0.76 2dkjB1 VAL 139 H -0.05 0.68 0.45 -0.55 8.24 8.77 2dkjB1 VAL 139 HA -0.14 0.10 0.80 -0.75 4.13 4.13 2dkjB1 VAL 139 HB -0.33 -0.04 0.03 -0.04 2.12 1.75 2dkjB1 VAL 139 HG13 -0.46 0.02 -0.17 -0.04 0.97 0.32 2dkjB1 VAL 139 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 2dkjB1 SER 140 H -0.06 0.18 0.16 -0.55 8.46 8.20 2dkjB1 SER 140 HA -0.05 0.39 1.23 -0.75 4.49 5.31 2dkjB1 SER 140 HB2 -0.07 -0.08 -0.01 -0.04 3.95 3.75 2dkjB1 SER 140 HB3 -0.13 -0.05 -0.08 -0.04 3.93 3.63 2dkjB1 TYR 141 H -0.32 0.49 0.32 -0.55 8.29 8.22 2dkjB1 TYR 141 HA 0.03 0.17 0.84 -0.75 4.56 4.84 2dkjB1 TYR 141 HB2 0.05 -0.04 0.04 -0.04 3.06 3.08 2dkjB1 TYR 141 HB3 0.06 0.07 -0.03 -0.04 2.98 3.05 2dkjB1 TYR 141 HD2 0.11 0.10 -0.19 -0.04 7.15 7.12 2dkjB1 TYR 141 HE2 0.26 0.07 -0.12 -0.04 6.85 7.01 2dkjB1 GLY 142 H 0.15 0.14 0.04 -0.55 8.43 8.22 2dkjB1 GLY 142 HA2 -0.00 0.14 0.87 -0.51 4.01 4.50 2dkjB1 GLY 142 HA3 -0.03 0.02 0.35 -0.51 4.01 3.85 2dkjB1 VAL 143 H 0.05 0.20 0.11 -0.55 8.24 8.06 2dkjB1 VAL 143 HA 0.09 0.14 0.71 -0.75 4.13 4.32 2dkjB1 VAL 143 HB 0.14 -0.08 -0.60 -0.04 2.12 1.54 2dkjB1 VAL 143 HG13 0.10 0.01 -0.34 -0.04 0.97 0.70 2dkjB1 VAL 143 HG23 0.19 0.02 -0.14 -0.04 0.95 0.98 2dkjB1 ARG 144 H 0.10 0.63 0.20 -0.55 8.46 8.83 2dkjB1 ARG 144 HA 0.13 0.17 0.54 -0.75 4.34 4.42 2dkjB1 ARG 144 HB2 0.04 -0.18 0.19 -0.04 1.90 1.92 2dkjB1 ARG 144 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 2dkjB1 ARG 144 HG2 0.04 0.04 0.06 -0.04 1.67 1.76 2dkjB1 ARG 144 HG3 0.04 0.10 0.08 -0.04 1.67 1.85 2dkjB1 ARG 144 HD2 0.01 -0.03 0.00 -0.04 3.22 3.15 2dkjB1 ARG 144 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 2dkjB1 PRO 145 HA -0.32 0.15 0.45 -0.51 4.44 4.21 2dkjB1 PRO 145 HB2 -0.45 0.09 0.02 -0.04 2.28 1.90 2dkjB1 PRO 145 HB3 -1.28 0.05 0.10 -0.04 2.02 0.86 2dkjB1 PRO 145 HG2 -0.14 0.00 0.09 -0.04 2.03 1.94 2dkjB1 PRO 145 HG3 -0.18 0.08 0.09 -0.04 2.03 1.97 2dkjB1 PRO 145 HD2 0.00 0.03 0.27 -0.04 3.68 3.94 2dkjB1 PRO 145 HD3 0.08 0.21 0.23 -0.04 3.65 4.13 2dkjB1 ASP 146 H -0.06 -0.01 -0.17 -0.55 8.40 7.61 2dkjB1 ASP 146 HA -0.06 0.25 0.67 -0.75 4.63 4.73 2dkjB1 ASP 146 HB2 -0.03 0.08 0.02 -0.04 2.71 2.73 2dkjB1 ASP 146 HB3 -0.05 0.02 0.05 -0.04 2.70 2.67 2dkjB1 THR 147 H -0.00 -0.11 -0.05 -0.55 8.28 7.57 2dkjB1 THR 147 HA -0.01 0.33 0.92 -0.75 4.39 4.87 2dkjB1 THR 147 HB -0.01 0.09 0.08 -0.04 4.32 4.44 2dkjB1 THR 147 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.09 2dkjB1 GLU 148 H 0.04 0.25 -0.06 -0.55 8.60 8.28 2dkjB1 GLU 148 HA 0.13 0.15 0.27 -0.75 4.29 4.08 2dkjB1 GLU 148 HB2 0.03 0.17 -0.09 -0.04 2.09 2.16 2dkjB1 GLU 148 HB3 0.08 -0.03 0.21 -0.04 1.99 2.20 2dkjB1 GLU 148 HG2 0.11 -0.00 -0.01 -0.04 2.34 2.41 2dkjB1 GLU 148 HG3 0.04 0.06 -0.28 -0.04 2.34 2.12 2dkjB1 LEU 149 H 0.06 -0.07 -0.23 -0.55 8.37 7.58 2dkjB1 LEU 149 HA 0.20 0.25 0.85 -0.75 4.35 4.89 2dkjB1 LEU 149 HB2 0.02 -0.10 -0.06 -0.04 1.64 1.46 2dkjB1 LEU 149 HB3 0.04 0.03 0.05 -0.04 1.64 1.72 2dkjB1 LEU 149 HG -0.00 0.17 -0.20 -0.04 1.64 1.57 2dkjB1 LEU 149 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 2dkjB1 LEU 149 HD23 -0.06 0.04 -0.06 -0.04 0.89 0.78 2dkjB1 ILE 150 H 0.06 0.19 0.13 -0.55 8.25 8.08 2dkjB1 ILE 150 HA -0.01 0.17 0.58 -0.75 4.18 4.16 2dkjB1 ILE 150 HB -0.22 -0.01 0.10 -0.04 1.89 1.72 2dkjB1 ILE 150 HG12 -0.21 0.15 -0.04 -0.04 1.49 1.35 2dkjB1 ILE 150 HG13 -0.75 -0.01 0.02 -0.04 1.21 0.43 2dkjB1 ILE 150 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 2dkjB1 ILE 150 HD13 -1.14 0.00 -0.05 -0.04 0.88 -0.34 2dkjB1 ASP 151 H -0.00 0.24 0.16 -0.55 8.40 8.25 2dkjB1 ASP 151 HA -0.03 0.19 0.82 -0.75 4.63 4.86 2dkjB1 ASP 151 HB2 0.01 0.10 0.07 -0.04 2.71 2.84 2dkjB1 ASP 151 HB3 0.01 -0.01 0.22 -0.04 2.70 2.88 2dkjB1 LEU 152 H -0.07 0.31 0.07 -0.55 8.37 8.13 2dkjB1 LEU 152 HA -0.22 0.07 0.33 -0.75 4.35 3.77 2dkjB1 LEU 152 HB2 -0.08 0.03 0.08 -0.04 1.64 1.62 2dkjB1 LEU 152 HB3 -0.15 0.07 -0.00 -0.04 1.64 1.51 2dkjB1 LEU 152 HG -0.07 0.04 0.02 -0.04 1.64 1.59 2dkjB1 LEU 152 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 2dkjB1 LEU 152 HD23 -0.16 -0.01 -0.05 -0.04 0.89 0.63 2dkjB1 GLU 153 H -0.06 0.09 -0.24 -0.55 8.60 7.84 2dkjB1 GLU 153 HA -0.06 0.15 0.46 -0.75 4.29 4.08 2dkjB1 GLU 154 H -0.04 0.10 -0.23 -0.55 8.60 7.88 2dkjB1 GLU 154 HA -0.01 0.11 0.45 -0.75 4.29 4.08 2dkjB1 VAL 155 H -0.11 0.39 -0.13 -0.55 8.24 7.84 2dkjB1 VAL 155 HA -0.08 0.04 0.37 -0.75 4.13 3.70 2dkjB1 VAL 155 HB -0.39 0.09 0.09 -0.04 2.12 1.86 2dkjB1 VAL 155 HG13 -0.61 0.01 -0.16 -0.04 0.97 0.17 2dkjB1 VAL 155 HG23 -0.33 0.02 -0.06 -0.04 0.95 0.54 2dkjB1 ARG 156 H -0.14 0.49 -0.20 -0.55 8.46 8.06 2dkjB1 ARG 156 HA -0.10 0.05 0.36 -0.75 4.34 3.90 2dkjB1 ARG 156 HB2 -0.11 0.02 0.12 -0.04 1.90 1.89 2dkjB1 ARG 156 HB3 -0.07 0.07 0.14 -0.04 1.80 1.90 2dkjB1 ARG 156 HG2 -0.04 0.02 -0.15 -0.04 1.67 1.45 2dkjB1 ARG 156 HG3 -0.06 0.02 0.03 -0.04 1.67 1.62 2dkjB1 ARG 156 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.07 2dkjB1 ARG 156 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.15 2dkjB1 ARG 157 H -0.04 0.44 -0.21 -0.55 8.46 8.10 2dkjB1 ARG 157 HA -0.02 0.04 0.40 -0.75 4.34 4.02 2dkjB1 ARG 157 HB2 -0.00 0.06 0.17 -0.04 1.90 2.09 2dkjB1 ARG 157 HB3 -0.00 -0.02 -0.00 -0.04 1.80 1.74 2dkjB1 ARG 157 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.64 2dkjB1 ARG 157 HG3 -0.02 0.16 0.08 -0.04 1.67 1.85 2dkjB1 ARG 157 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 2dkjB1 ARG 157 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2dkjB1 LEU 158 H 0.02 0.46 -0.21 -0.55 8.37 8.09 2dkjB1 LEU 158 HA 0.12 0.02 0.41 -0.75 4.35 4.15 2dkjB1 LEU 158 HB2 0.08 0.10 0.14 -0.04 1.64 1.92 2dkjB1 LEU 158 HB3 0.16 -0.02 -0.09 -0.04 1.64 1.65 2dkjB1 LEU 158 HG 0.08 0.04 0.04 -0.04 1.64 1.76 2dkjB1 LEU 158 HD13 0.14 -0.03 -0.09 -0.04 0.93 0.91 2dkjB1 LEU 158 HD23 0.15 -0.01 -0.00 -0.04 0.89 0.99 2dkjB1 ALA 159 H 0.02 0.49 -0.19 -0.55 8.40 8.17 2dkjB1 ALA 159 HA 0.08 0.02 0.38 -0.75 4.34 4.06 2dkjB1 ALA 159 HB3 0.00 0.02 0.01 -0.04 1.41 1.41 2dkjB1 LEU 160 H -0.00 0.50 -0.11 -0.55 8.37 8.21 2dkjB1 LEU 160 HA -0.01 0.09 0.39 -0.75 4.35 4.06 2dkjB1 LEU 160 HB2 -0.02 0.03 0.13 -0.04 1.64 1.74 2dkjB1 LEU 160 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.55 2dkjB1 LEU 160 HG -0.02 0.10 0.04 -0.04 1.64 1.71 2dkjB1 LEU 160 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.77 2dkjB1 LEU 160 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2dkjB1 GLU 161 H -0.03 0.38 -0.27 -0.55 8.60 8.13 2dkjB1 GLU 161 HA -0.11 0.03 0.46 -0.75 4.29 3.92 2dkjB1 GLU 161 HB2 -0.11 -0.02 0.11 -0.04 2.09 2.03 2dkjB1 GLU 161 HB3 -0.22 0.05 0.15 -0.04 1.99 1.92 2dkjB1 GLU 161 HG2 -0.63 0.04 -0.20 -0.04 2.34 1.50 2dkjB1 GLU 161 HG3 -0.19 -0.04 0.04 -0.04 2.34 2.10 2dkjB1 HIS 162 H 0.03 0.45 -0.07 -0.55 8.41 8.27 2dkjB1 HIS 162 HA 0.01 0.15 0.77 -0.75 4.63 4.81 2dkjB1 HIS 162 HB2 0.03 0.06 0.01 -0.04 3.26 3.32 2dkjB1 HIS 162 HB3 0.02 -0.04 -0.01 -0.04 3.20 3.14 2dkjB1 HIS 162 HD2 0.03 0.08 0.06 -0.04 6.97 7.09 2dkjB1 HIS 162 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.65 2dkjB1 ARG 163 H 0.05 0.45 -0.14 -0.55 8.46 8.26 2dkjB1 ARG 163 HA 0.03 0.09 0.35 -0.75 4.34 4.06 2dkjB1 ARG 163 HB2 0.02 0.01 -0.10 -0.04 1.90 1.80 2dkjB1 ARG 163 HB3 0.01 0.01 0.13 -0.04 1.80 1.92 2dkjB1 ARG 163 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 2dkjB1 ARG 163 HG3 -0.00 0.07 -0.25 -0.04 1.67 1.44 2dkjB1 ARG 163 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2dkjB1 ARG 163 HD3 -0.00 -0.06 -0.03 -0.04 3.22 3.08 2dkjB1 PRO 164 HA 0.04 0.05 0.43 -0.51 4.44 4.44 2dkjB1 PRO 164 HB2 0.04 0.09 -0.11 -0.04 2.28 2.26 2dkjB1 PRO 164 HB3 0.05 -0.04 -0.17 -0.04 2.02 1.81 2dkjB1 PRO 164 HG2 0.06 0.01 -0.14 -0.04 2.03 1.91 2dkjB1 PRO 164 HG3 0.08 -0.08 -0.08 -0.04 2.03 1.90 2dkjB1 PRO 164 HD2 0.05 0.19 0.16 -0.04 3.68 4.05 2dkjB1 PRO 164 HD3 0.10 0.02 -0.09 -0.04 3.65 3.64 2dkjB1 LYS 165 H 0.01 0.55 0.39 -0.55 8.42 8.81 2dkjB1 LYS 165 HA 0.02 0.20 0.67 -0.75 4.32 4.45 2dkjB1 LYS 165 HB2 0.02 -0.04 0.21 -0.04 1.87 2.02 2dkjB1 LYS 165 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.88 2dkjB1 LYS 165 HG2 0.04 -0.03 0.11 -0.04 1.46 1.54 2dkjB1 LYS 165 HG3 0.12 -0.04 -0.06 -0.04 1.46 1.44 2dkjB1 LYS 165 HD2 0.03 0.07 0.21 -0.04 1.69 1.95 2dkjB1 LYS 165 HD3 0.03 -0.04 0.12 -0.04 1.68 1.75 2dkjB1 LYS 165 HE2 0.11 0.02 0.12 -0.04 2.99 3.20 2dkjB1 LYS 165 HE3 0.31 -0.01 0.13 -0.04 2.99 3.38 2dkjB1 VAL 166 H -0.01 0.29 0.18 -0.55 8.24 8.15 2dkjB1 VAL 166 HA 0.10 0.24 0.92 -0.75 4.13 4.64 2dkjB1 VAL 166 HB -0.13 -0.05 0.03 -0.04 2.12 1.92 2dkjB1 VAL 166 HG13 0.04 -0.03 -0.27 -0.04 0.97 0.67 2dkjB1 VAL 166 HG23 0.01 0.00 -0.24 -0.04 0.95 0.69 2dkjB1 ILE 167 H 0.12 0.72 0.31 -0.55 8.25 8.85 2dkjB1 ILE 167 HA 0.12 0.23 1.02 -0.75 4.18 4.80 2dkjB1 ILE 167 HB 0.19 -0.03 0.07 -0.04 1.89 2.08 2dkjB1 ILE 167 HG12 0.12 0.01 -0.09 -0.04 1.49 1.49 2dkjB1 ILE 167 HG13 0.09 0.04 -0.35 -0.04 1.21 0.95 2dkjB1 ILE 167 HG23 0.32 -0.03 -0.22 -0.04 0.93 0.96 2dkjB1 ILE 167 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.73 2dkjB1 VAL 168 H 0.13 0.78 0.39 -0.55 8.24 8.98 2dkjB1 VAL 168 HA -0.00 0.36 1.15 -0.75 4.13 4.88 2dkjB1 VAL 168 HB -0.12 -0.07 0.24 -0.04 2.12 2.13 2dkjB1 VAL 168 HG13 -0.48 -0.03 -0.14 -0.04 0.97 0.29 2dkjB1 VAL 168 HG23 0.07 0.01 -0.12 -0.04 0.95 0.86 2dkjB1 ALA 169 H -0.16 0.64 0.45 -0.55 8.40 8.78 2dkjB1 ALA 169 HA -0.43 0.12 0.82 -0.75 4.34 4.09 2dkjB1 ALA 169 HB3 -0.58 -0.02 -0.01 -0.04 1.41 0.76 2dkjB1 GLY 170 H -2.96 0.09 0.08 -0.55 8.43 5.09 2dkjB1 GLY 170 HA2 -0.98 0.01 0.38 -0.51 4.01 2.91 2dkjB1 GLY 170 HA3 -0.36 0.31 0.92 -0.51 4.01 4.36 2dkjB1 ALA 171 H 0.37 0.32 0.25 -0.55 8.40 8.80 2dkjB1 ALA 171 HA 0.39 0.01 0.56 -0.75 4.34 4.55 2dkjB1 ALA 171 HB3 0.52 0.13 -0.23 -0.04 1.41 1.79 2dkjB1 SER 172 H 0.17 0.50 0.18 -0.55 8.46 8.77 2dkjB1 SER 172 HA -0.07 0.13 0.90 -0.75 4.49 4.70 2dkjB1 SER 172 HB2 0.14 0.04 0.06 -0.04 3.95 4.15 2dkjB1 SER 172 HB3 0.25 -0.11 -0.01 -0.04 3.93 4.02 2dkjB1 ALA 173 H 0.13 0.28 0.02 -0.55 8.40 8.28 2dkjB1 ALA 173 HA -0.07 0.16 0.54 -0.75 4.34 4.22 2dkjB1 ALA 173 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 2dkjB1 TYR 174 H 0.27 0.13 -0.13 -0.55 8.29 8.01 2dkjB1 TYR 174 HA 0.04 0.32 0.88 -0.75 4.56 5.05 2dkjB1 TYR 174 HB2 0.23 -0.02 -0.06 -0.04 3.06 3.16 2dkjB1 TYR 174 HB3 0.37 -0.06 0.07 -0.04 2.98 3.31 2dkjB1 TYR 174 HD2 -0.23 0.13 0.01 -0.04 7.15 7.02 2dkjB1 TYR 174 HE2 -0.42 0.18 -0.04 -0.04 6.85 6.54 2dkjB1 PRO 175 HA -0.13 0.06 0.53 -0.51 4.44 4.39 2dkjB1 PRO 175 HB2 -0.14 0.13 0.37 -0.04 2.28 2.60 2dkjB1 PRO 175 HB3 -0.07 -0.03 0.08 -0.04 2.02 1.97 2dkjB1 PRO 175 HG2 -0.33 0.02 0.01 -0.04 2.03 1.69 2dkjB1 PRO 175 HG3 -0.11 0.12 0.10 -0.04 2.03 2.10 2dkjB1 PRO 175 HD2 -0.34 0.10 0.21 -0.04 3.68 3.61 2dkjB1 PRO 175 HD3 -0.06 0.22 0.06 -0.04 3.65 3.83 2dkjB1 ARG 176 H -1.04 0.12 -0.35 -0.55 8.46 6.65 2dkjB1 ARG 176 HA -0.40 0.12 1.05 -0.75 4.34 4.35 2dkjB1 ARG 176 HB2 -0.66 -0.03 0.01 -0.04 1.90 1.18 2dkjB1 ARG 176 HB3 -0.28 -0.03 0.12 -0.04 1.80 1.56 2dkjB1 ARG 176 HG2 -0.47 -0.05 -0.39 -0.04 1.67 0.73 2dkjB1 ARG 176 HG3 -0.28 0.02 -0.07 -0.04 1.67 1.30 2dkjB1 ARG 176 HD2 -0.25 -0.03 -0.04 -0.04 3.22 2.86 2dkjB1 ARG 176 HD3 -0.31 0.03 -0.02 -0.04 3.22 2.88 2dkjB1 PHE 177 H -0.29 0.13 0.14 -0.55 8.34 7.76 2dkjB1 PHE 177 HA -0.19 0.08 0.43 -0.75 4.62 4.19 2dkjB1 PHE 177 HB2 -0.16 -0.02 0.08 -0.04 3.15 3.00 2dkjB1 PHE 177 HB3 -0.25 0.04 0.05 -0.04 3.06 2.86 2dkjB1 PHE 177 HD2 -0.32 -0.05 0.03 -0.04 7.28 6.90 2dkjB1 PHE 177 HE2 -0.05 0.06 0.09 -0.04 7.38 7.44 2dkjB1 PHE 177 HZ -0.03 0.15 0.10 -0.04 7.32 7.51 2dkjB1 TRP 178 H -0.03 0.20 0.20 -0.55 7.97 7.79 2dkjB1 TRP 178 HA -0.12 0.17 0.85 -0.75 4.62 4.77 2dkjB1 TRP 178 HB2 -1.17 0.04 0.04 -0.04 3.23 2.11 2dkjB1 TRP 178 HB3 -0.86 -0.05 -0.13 -0.04 3.23 2.16 2dkjB1 TRP 178 HD1 -0.07 0.04 -0.02 -0.04 7.22 7.12 2dkjB1 TRP 178 HE1 0.35 0.05 -0.01 -0.04 10.20 10.54 2dkjB1 TRP 178 HE3 -0.56 0.02 -0.05 -0.04 7.59 6.96 2dkjB1 TRP 178 HZ2 0.12 0.02 -0.29 -0.04 7.44 7.25 2dkjB1 TRP 178 HZ3 -0.39 0.11 0.02 -0.04 7.13 6.82 2dkjB1 TRP 178 HH2 0.10 0.12 -0.08 -0.04 7.19 7.29 2dkjB1 ASP 179 H 0.07 0.20 0.02 -0.55 8.40 8.15 2dkjB1 ASP 179 HA -0.11 0.21 0.76 -0.75 4.63 4.74 2dkjB1 ASP 179 HB2 -0.02 0.11 0.04 -0.04 2.71 2.81 2dkjB1 ASP 179 HB3 0.08 -0.03 0.21 -0.04 2.70 2.92 2dkjB1 PHE 180 H -0.21 0.39 -0.12 -0.55 8.34 7.85 2dkjB1 PHE 180 HA 0.16 0.06 0.34 -0.75 4.62 4.42 2dkjB1 PHE 180 HB2 -0.00 0.08 -0.03 -0.04 3.15 3.16 2dkjB1 PHE 180 HB3 0.13 0.06 -0.06 -0.04 3.06 3.15 2dkjB1 PHE 180 HD2 0.06 0.03 -0.27 -0.04 7.28 7.05 2dkjB1 PHE 180 HE2 -0.05 0.17 -0.17 -0.04 7.38 7.29 2dkjB1 PHE 180 HZ 0.11 0.00 -0.08 -0.04 7.32 7.30 2dkjB1 LYS 181 H -0.32 0.11 -0.16 -0.55 8.42 7.50 2dkjB1 LYS 181 HA -0.45 0.18 0.39 -0.75 4.32 3.68 2dkjB1 LYS 181 HB2 -0.90 0.06 0.07 -0.04 1.87 1.05 2dkjB1 LYS 181 HB3 -0.24 -0.07 0.03 -0.04 1.79 1.48 2dkjB1 LYS 181 HG2 -0.04 -0.01 -0.19 -0.04 1.46 1.18 2dkjB1 LYS 181 HG3 0.05 0.07 0.01 -0.04 1.46 1.56 2dkjB1 LYS 181 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 2dkjB1 LYS 181 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 2dkjB1 LYS 181 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 2dkjB1 LYS 181 HE3 0.13 0.04 -0.02 -0.04 2.99 3.10 2dkjB1 ALA 182 H -0.03 0.06 -0.30 -0.55 8.40 7.59 2dkjB1 ALA 182 HA -0.02 0.11 0.41 -0.75 4.34 4.09 2dkjB1 ALA 182 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2dkjB1 PHE 183 H 0.31 0.40 -0.16 -0.55 8.34 8.34 2dkjB1 PHE 183 HA 0.04 0.02 0.37 -0.75 4.62 4.30 2dkjB1 PHE 183 HB2 0.20 0.02 0.08 -0.04 3.15 3.41 2dkjB1 PHE 183 HB3 0.15 0.05 -0.13 -0.04 3.06 3.09 2dkjB1 PHE 183 HD2 0.10 0.11 -0.09 -0.04 7.28 7.36 2dkjB1 PHE 183 HE2 -0.10 0.02 -0.09 -0.04 7.38 7.17 2dkjB1 PHE 183 HZ -0.33 -0.01 -0.07 -0.04 7.32 6.87 2dkjB1 ARG 184 H 0.19 0.45 -0.35 -0.55 8.46 8.20 2dkjB1 ARG 184 HA 0.15 0.04 0.47 -0.75 4.34 4.25 2dkjB1 ARG 184 HB2 0.19 0.06 0.07 -0.04 1.90 2.18 2dkjB1 ARG 184 HB3 0.18 0.06 0.17 -0.04 1.80 2.17 2dkjB1 ARG 184 HG2 0.10 0.06 0.08 -0.04 1.67 1.87 2dkjB1 ARG 184 HG3 0.09 -0.06 -0.16 -0.04 1.67 1.49 2dkjB1 ARG 184 HD2 0.08 -0.15 0.17 -0.04 3.22 3.28 2dkjB1 ARG 184 HD3 -0.11 0.17 0.15 -0.04 3.22 3.38 2dkjB1 GLU 185 H 0.06 0.37 -0.18 -0.55 8.60 8.31 2dkjB1 GLU 185 HA 0.04 0.05 0.41 -0.75 4.29 4.03 2dkjB1 GLU 185 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 2dkjB1 GLU 185 HB3 -0.01 0.08 0.16 -0.04 1.99 2.18 2dkjB1 GLU 185 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2dkjB1 GLU 185 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.24 2dkjB1 ILE 186 H -0.02 0.47 -0.21 -0.55 8.25 7.95 2dkjB1 ILE 186 HA -0.04 0.03 0.38 -0.75 4.18 3.79 2dkjB1 ILE 186 HB -0.14 0.09 0.09 -0.04 1.89 1.89 2dkjB1 ILE 186 HG12 -0.13 -0.04 0.00 -0.04 1.49 1.28 2dkjB1 ILE 186 HG13 -0.14 0.15 0.03 -0.04 1.21 1.22 2dkjB1 ILE 186 HG23 -0.10 -0.00 -0.21 -0.04 0.93 0.57 2dkjB1 ILE 186 HD13 -0.42 -0.05 -0.11 -0.04 0.88 0.25 2dkjB1 ALA 187 H 0.07 0.53 -0.17 -0.55 8.40 8.29 2dkjB1 ALA 187 HA 0.06 0.01 0.30 -0.75 4.34 3.95 2dkjB1 ALA 187 HB3 0.15 0.06 -0.06 -0.04 1.41 1.53 2dkjB1 ASP 188 H 0.06 0.61 -0.20 -0.55 8.40 8.33 2dkjB1 ASP 188 HA 0.04 0.04 0.43 -0.75 4.63 4.38 2dkjB1 ASP 188 HB2 0.04 0.09 0.16 -0.04 2.71 2.95 2dkjB1 ASP 188 HB3 0.03 -0.07 0.03 -0.04 2.70 2.65 2dkjB1 GLU 189 H 0.01 0.38 -0.33 -0.55 8.60 8.11 2dkjB1 GLU 189 HA -0.00 -0.01 0.42 -0.75 4.29 3.94 2dkjB1 GLU 189 HB2 -0.01 0.17 0.16 -0.04 2.09 2.37 2dkjB1 GLU 189 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.91 2dkjB1 GLU 189 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.29 2dkjB1 GLU 189 HG3 -0.01 0.19 0.04 -0.04 2.34 2.52 2dkjB1 VAL 190 H 0.00 0.34 -0.39 -0.55 8.24 7.64 2dkjB1 VAL 190 HA -0.01 0.19 0.95 -0.75 4.13 4.51 2dkjB1 VAL 190 HB 0.00 0.02 0.10 -0.04 2.12 2.20 2dkjB1 VAL 190 HG13 0.00 0.01 -0.33 -0.04 0.97 0.61 2dkjB1 VAL 190 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2dkjB1 GLY 191 H -0.02 0.22 -0.12 -0.55 8.43 7.97 2dkjB1 GLY 191 HA2 -0.07 -0.05 0.33 -0.51 4.01 3.71 2dkjB1 GLY 191 HA3 -0.06 0.00 0.45 -0.51 4.01 3.89 2dkjB1 ALA 192 H -0.02 0.41 -0.07 -0.55 8.40 8.16 2dkjB1 ALA 192 HA -0.09 0.28 0.78 -0.75 4.34 4.56 2dkjB1 ALA 192 HB3 0.03 0.02 -0.25 -0.04 1.41 1.18 2dkjB1 TYR 193 H 0.08 0.69 0.34 -0.55 8.29 8.85 2dkjB1 TYR 193 HA -0.43 0.09 0.69 -0.75 4.56 4.16 2dkjB1 TYR 193 HB2 -0.06 0.02 0.18 -0.04 3.06 3.16 2dkjB1 TYR 193 HB3 -0.07 -0.10 -0.05 -0.04 2.98 2.73 2dkjB1 TYR 193 HD2 -0.30 0.04 0.08 -0.04 7.15 6.93 2dkjB1 TYR 193 HE2 -0.13 0.02 0.04 -0.04 6.85 6.74 2dkjB1 LEU 194 H 0.95 0.15 0.21 -0.55 8.37 9.14 2dkjB1 LEU 194 HA 0.20 0.28 0.95 -0.75 4.35 5.03 2dkjB1 LEU 194 HB2 0.23 0.08 0.01 -0.04 1.64 1.92 2dkjB1 LEU 194 HB3 0.20 -0.02 0.24 -0.04 1.64 2.02 2dkjB1 LEU 194 HG 0.10 -0.10 -0.38 -0.04 1.64 1.21 2dkjB1 LEU 194 HD13 0.21 0.06 -0.12 -0.04 0.93 1.03 2dkjB1 LEU 194 HD23 0.21 0.01 -0.32 -0.04 0.89 0.74 2dkjB1 VAL 195 H 0.10 0.81 0.35 -0.55 8.24 8.95 2dkjB1 VAL 195 HA 0.04 0.28 1.03 -0.75 4.13 4.73 2dkjB1 VAL 195 HB 0.08 0.00 0.05 -0.04 2.12 2.21 2dkjB1 VAL 195 HG13 0.00 -0.03 -0.26 -0.04 0.97 0.64 2dkjB1 VAL 195 HG23 0.08 0.01 -0.21 -0.04 0.95 0.79 2dkjB1 VAL 196 H -0.09 0.62 0.36 -0.55 8.24 8.58 2dkjB1 VAL 196 HA -0.20 0.27 1.12 -0.75 4.13 4.57 2dkjB1 VAL 196 HB -0.29 0.01 0.14 -0.04 2.12 1.94 2dkjB1 VAL 196 HG13 -0.42 -0.02 -0.27 -0.04 0.97 0.22 2dkjB1 VAL 196 HG23 -0.32 -0.01 -0.13 -0.04 0.95 0.44 2dkjB1 ASP 197 H -0.22 0.73 0.27 -0.55 8.40 8.62 2dkjB1 ASP 197 HA -0.16 0.13 0.80 -0.75 4.63 4.65 2dkjB1 ASP 197 HB2 -0.04 0.07 -0.03 -0.04 2.71 2.67 2dkjB1 ASP 197 HB3 -0.03 0.01 0.10 -0.04 2.70 2.74 2dkjB1 MET 198 H -0.32 0.70 0.20 -0.55 8.47 8.51 2dkjB1 MET 198 HA -1.21 0.12 0.75 -0.75 4.52 3.43 2dkjB1 MET 198 HB2 -0.59 -0.03 0.04 -0.04 2.15 1.53 2dkjB1 MET 198 HB3 -0.30 0.03 -0.04 -0.04 2.03 1.68 2dkjB1 MET 198 HG2 -0.35 0.17 -0.02 -0.04 2.63 2.39 2dkjB1 MET 198 HG3 -0.39 -0.06 -0.21 -0.04 2.56 1.85 2dkjB1 MET 198 HE3 -1.07 0.02 -0.18 -0.04 2.10 0.83 2dkjB1 ALA 199 H -0.31 0.12 -0.30 -0.55 8.40 7.36 2dkjB1 ALA 199 HA -0.28 -0.02 0.46 -0.75 4.34 3.74 2dkjB1 ALA 199 HB3 -0.21 0.01 0.04 -0.04 1.41 1.21 2dkjB1 HIS 200 H -0.10 0.14 -0.15 -0.55 8.41 7.75 2dkjB1 HIS 200 HA -0.05 0.08 0.54 -0.75 4.63 4.44 2dkjB1 HIS 200 HB2 0.13 0.10 0.20 -0.04 3.26 3.65 2dkjB1 HIS 200 HB3 0.43 0.04 -0.03 -0.04 3.20 3.59 2dkjB1 HIS 200 HD2 0.05 -0.12 0.05 -0.04 6.97 6.91 2dkjB1 HIS 200 HE1 0.11 -0.12 -0.30 -0.04 7.75 7.40 2dkjB1 PHE 201 H -0.72 0.15 -0.09 -0.55 8.34 7.12 2dkjB1 PHE 201 HA -0.11 0.19 0.93 -0.75 4.62 4.88 2dkjB1 PHE 201 HB2 -0.17 0.01 0.16 -0.04 3.15 3.11 2dkjB1 PHE 201 HB3 0.16 0.01 0.02 -0.04 3.06 3.22 2dkjB1 PHE 201 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.16 2dkjB1 PHE 201 HE2 0.08 -0.04 0.04 -0.04 7.38 7.41 2dkjB1 PHE 201 HZ -0.19 -0.04 -0.04 -0.04 7.32 7.01 2dkjB1 ALA 202 H -0.20 0.37 -0.26 -0.55 8.40 7.76 2dkjB1 ALA 202 HA 0.03 0.03 0.31 -0.75 4.34 3.96 2dkjB1 ALA 202 HB3 -0.09 0.01 -0.03 -0.04 1.41 1.26 2dkjB1 GLY 203 H 0.10 0.04 -0.34 -0.55 8.43 7.68 2dkjB1 GLY 203 HA2 0.36 0.15 0.28 -0.51 4.01 4.29 2dkjB1 GLY 203 HA3 0.34 0.21 -0.19 -0.51 4.01 3.86 2dkjB1 LEU 204 H 0.16 0.06 -0.35 -0.55 8.37 7.70 2dkjB1 LEU 204 HA 0.14 0.11 0.37 -0.75 4.35 4.22 2dkjB1 LEU 204 HB2 0.29 0.09 0.04 -0.04 1.64 2.02 2dkjB1 LEU 204 HB3 0.28 0.07 -0.14 -0.04 1.64 1.81 2dkjB1 LEU 204 HG 0.08 -0.10 0.05 -0.04 1.64 1.63 2dkjB1 LEU 204 HD13 0.33 -0.00 0.04 -0.04 0.93 1.25 2dkjB1 LEU 204 HD23 0.04 0.03 -0.05 -0.04 0.89 0.87 2dkjB1 VAL 205 H 0.27 0.43 -0.20 -0.55 8.24 8.19 2dkjB1 VAL 205 HA 0.28 0.10 0.41 -0.75 4.13 4.17 2dkjB1 VAL 205 HB 0.37 0.11 0.13 -0.04 2.12 2.69 2dkjB1 VAL 205 HG13 0.30 -0.00 -0.11 -0.04 0.97 1.12 2dkjB1 VAL 205 HG23 0.37 0.04 -0.07 -0.04 0.95 1.24 2dkjB1 ALA 206 H 0.25 0.47 -0.16 -0.55 8.40 8.42 2dkjB1 ALA 206 HA -0.20 0.14 0.39 -0.75 4.34 3.91 2dkjB1 ALA 206 HB3 -0.18 0.01 0.06 -0.04 1.41 1.26 2dkjB1 ALA 207 H 0.19 0.21 -0.49 -0.55 8.40 7.76 2dkjB1 ALA 207 HA 0.14 0.15 0.63 -0.75 4.34 4.50 2dkjB1 ALA 207 HB3 0.12 -0.02 0.08 -0.04 1.41 1.55 2dkjB1 GLY 208 H 0.11 0.43 -0.43 -0.55 8.43 8.00 2dkjB1 GLY 208 HA2 0.08 0.04 0.34 -0.51 4.01 3.96 2dkjB1 GLY 208 HA3 0.06 0.04 0.47 -0.51 4.01 4.06 2dkjB1 LEU 209 H 0.14 0.65 -0.03 -0.55 8.37 8.58 2dkjB1 LEU 209 HA 0.09 0.18 0.85 -0.75 4.35 4.71 2dkjB1 LEU 209 HB2 0.14 -0.05 0.02 -0.04 1.64 1.71 2dkjB1 LEU 209 HB3 0.14 -0.04 0.14 -0.04 1.64 1.84 2dkjB1 LEU 209 HG 0.07 0.15 -0.33 -0.04 1.64 1.49 2dkjB1 LEU 209 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.73 2dkjB1 LEU 209 HD23 0.06 0.02 -0.07 -0.04 0.89 0.86 2dkjB1 HIS 210 H 0.16 0.32 -0.18 -0.55 8.41 8.17 2dkjB1 HIS 210 HA -0.18 0.11 0.54 -0.75 4.63 4.35 2dkjB1 HIS 210 HB2 0.26 0.04 -0.27 -0.04 3.26 3.24 2dkjB1 HIS 210 HB3 0.24 -0.04 -0.27 -0.04 3.20 3.08 2dkjB1 HIS 210 HD2 0.28 0.01 -0.03 -0.04 6.97 7.19 2dkjB1 HIS 210 HE1 -0.12 -0.11 0.03 -0.04 7.75 7.50 2dkjB1 PRO 211 HA 0.04 0.05 0.44 -0.51 4.44 4.46 2dkjB1 PRO 211 HB2 0.04 -0.07 0.08 -0.04 2.28 2.30 2dkjB1 PRO 211 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2dkjB1 PRO 211 HG2 -0.53 0.03 0.14 -0.04 2.03 1.63 2dkjB1 PRO 211 HG3 -0.46 0.08 0.09 -0.04 2.03 1.69 2dkjB1 PRO 211 HD2 -1.53 -0.01 0.22 -0.04 3.68 2.32 2dkjB1 PRO 211 HD3 -1.53 0.20 0.15 -0.04 3.65 2.43 2dkjB1 ASN 212 H 0.21 0.13 0.21 -0.55 8.53 8.53 2dkjB1 ASN 212 HA 0.26 0.18 0.76 -0.75 4.76 5.21 2dkjB1 ASN 212 HB2 0.16 0.17 0.13 -0.04 2.88 3.30 2dkjB1 ASN 212 HB3 0.15 -0.03 0.21 -0.04 2.79 3.07 2dkjB1 ASN 212 HD21 0.05 0.10 -0.01 -0.04 7.03 7.13 2dkjB1 ASN 212 HD22 0.07 -0.02 0.02 -0.04 7.74 7.77 2dkjB1 PRO 213 HA -0.14 0.03 0.50 -0.51 4.44 4.32 2dkjB1 PRO 213 HB2 -0.57 -0.01 -0.03 -0.04 2.28 1.64 2dkjB1 PRO 213 HB3 -1.93 -0.02 -0.01 -0.04 2.02 0.02 2dkjB1 PRO 213 HG2 -0.21 0.07 -0.02 -0.04 2.03 1.83 2dkjB1 PRO 213 HG3 -0.27 -0.01 -0.01 -0.04 2.03 1.69 2dkjB1 PRO 213 HD2 0.07 0.16 0.23 -0.04 3.68 4.10 2dkjB1 PRO 213 HD3 0.15 0.29 0.20 -0.04 3.65 4.25 2dkjB1 LEU 214 H -0.01 0.17 -0.20 -0.55 8.37 7.77 2dkjB1 LEU 214 HA -0.06 -0.03 0.19 -0.75 4.35 3.69 2dkjB1 LEU 214 HB2 0.02 0.06 0.04 -0.04 1.64 1.72 2dkjB1 LEU 214 HB3 -0.01 0.12 -0.13 -0.04 1.64 1.58 2dkjB1 LEU 214 HG 0.04 0.24 -0.36 -0.04 1.64 1.52 2dkjB1 LEU 214 HD13 -0.01 -0.04 -0.20 -0.04 0.93 0.64 2dkjB1 LEU 214 HD23 -0.06 -0.04 -0.10 -0.04 0.89 0.65 2dkjB1 PRO 215 HA -0.18 0.13 0.53 -0.51 4.44 4.40 2dkjB1 PRO 215 HB2 -0.89 -0.04 -0.04 -0.04 2.28 1.28 2dkjB1 PRO 215 HB3 -0.33 0.02 0.08 -0.04 2.02 1.75 2dkjB1 PRO 215 HG2 -0.09 0.02 0.03 -0.04 2.03 1.95 2dkjB1 PRO 215 HG3 -0.09 0.10 0.01 -0.04 2.03 2.01 2dkjB1 PRO 215 HD2 0.02 0.21 -0.15 -0.04 3.68 3.72 2dkjB1 PRO 215 HD3 -0.00 0.07 -0.03 -0.04 3.65 3.65 2dkjB1 TYR 216 H -0.02 0.21 -0.30 -0.55 8.29 7.62 2dkjB1 TYR 216 HA -0.02 0.22 0.88 -0.75 4.56 4.88 2dkjB1 TYR 216 HB2 0.09 -0.06 -0.10 -0.04 3.06 2.95 2dkjB1 TYR 216 HB3 0.09 0.02 -0.14 -0.04 2.98 2.91 2dkjB1 TYR 216 HD2 0.09 0.09 -0.04 -0.04 7.15 7.25 2dkjB1 TYR 216 HE2 0.07 0.05 -0.02 -0.04 6.85 6.90 2dkjB1 ALA 217 H -0.01 0.58 0.07 -0.55 8.40 8.50 2dkjB1 ALA 217 HA 0.02 0.02 0.55 -0.75 4.34 4.17 2dkjB1 ALA 217 HB3 -0.08 -0.01 -0.06 -0.04 1.41 1.22 2dkjB1 HIS 218 H 0.14 0.48 0.39 -0.55 8.41 8.88 2dkjB1 HIS 218 HA 0.05 0.10 0.64 -0.75 4.63 4.67 2dkjB1 HIS 218 HB2 0.15 0.04 0.19 -0.04 3.26 3.60 2dkjB1 HIS 218 HB3 0.16 -0.03 0.07 -0.04 3.20 3.37 2dkjB1 HIS 218 HD2 0.09 -0.04 0.05 -0.04 6.97 7.02 2dkjB1 HIS 218 HE1 0.01 0.14 0.06 -0.04 7.75 7.91 2dkjB1 VAL 219 H 0.10 0.37 0.25 -0.55 8.24 8.40 2dkjB1 VAL 219 HA 0.05 0.22 0.86 -0.75 4.13 4.50 2dkjB1 VAL 219 HB 0.01 -0.07 -0.02 -0.04 2.12 2.00 2dkjB1 VAL 219 HG13 0.05 0.00 -0.09 -0.04 0.97 0.89 2dkjB1 VAL 219 HG23 -0.05 0.00 -0.26 -0.04 0.95 0.60 2dkjB1 VAL 220 H 0.02 0.78 0.32 -0.55 8.24 8.81 2dkjB1 VAL 220 HA -0.12 0.22 1.13 -0.75 4.13 4.61 2dkjB1 VAL 220 HB -0.14 -0.04 0.02 -0.04 2.12 1.92 2dkjB1 VAL 220 HG13 -0.26 0.01 -0.12 -0.04 0.97 0.56 2dkjB1 VAL 220 HG23 -0.14 -0.01 -0.30 -0.04 0.95 0.46 2dkjB1 THR 221 H -0.14 0.55 0.38 -0.55 8.28 8.52 2dkjB1 THR 221 HA -0.11 0.33 1.12 -0.75 4.39 4.97 2dkjB1 THR 221 HB -0.11 -0.05 0.07 -0.04 4.32 4.19 2dkjB1 THR 221 HG23 -0.08 0.02 -0.22 -0.04 1.22 0.90 2dkjB1 SER 222 H -0.14 0.54 0.38 -0.55 8.46 8.69 2dkjB1 SER 222 HA -0.22 -0.18 0.50 -0.75 4.49 3.84 2dkjB1 SER 222 HB2 -0.31 0.07 -0.38 -0.04 3.95 3.29 2dkjB1 SER 222 HB3 -0.25 0.06 -0.26 -0.04 3.93 3.44 2dkjB1 THR 223 H -0.24 0.11 0.24 -0.55 8.28 7.84 2dkjB1 THR 223 HA -0.14 0.18 0.92 -0.75 4.39 4.60 2dkjB1 THR 223 HB -1.10 -0.08 0.16 -0.04 4.32 3.26 2dkjB1 THR 223 HG23 -0.24 -0.07 0.05 -0.04 1.22 0.93 2dkjB1 THR 224 H 0.02 0.40 0.13 -0.55 8.28 8.28 2dkjB1 THR 224 HA 0.05 0.17 0.69 -0.75 4.39 4.55 2dkjB1 THR 224 HB 0.00 -0.03 -0.06 -0.04 4.32 4.20 2dkjB1 THR 224 HG23 0.12 -0.01 -0.32 -0.04 1.22 0.97 2dkjB1 HIS 225 H -0.22 -0.14 -0.03 -0.55 8.41 7.47 2dkjB1 HIS 225 HA -0.02 0.21 0.50 -0.75 4.63 4.57 2dkjB1 HIS 225 HB2 -0.05 -0.03 0.06 -0.04 3.26 3.20 2dkjB1 HIS 225 HB3 -0.04 0.16 -0.28 -0.04 3.20 3.00 2dkjB1 HIS 225 HD2 -0.06 0.17 -0.03 -0.04 6.97 7.00 2dkjB1 HIS 225 HE1 -0.04 -0.13 0.12 -0.04 7.75 7.66 2dkjB1 LYS 226 H 0.06 0.18 0.00 -0.55 8.42 8.11 2dkjB1 LYS 226 HA -0.07 0.21 0.10 -0.75 4.32 3.80 2dkjB1 LYS 226 HB2 -0.26 0.33 0.50 -0.04 1.87 2.39 2dkjB1 LYS 226 HB3 -0.31 -0.00 0.30 -0.04 1.79 1.74 2dkjB1 LYS 226 HG2 -0.18 0.31 0.07 -0.04 1.46 1.61 2dkjB1 LYS 226 HG3 -0.41 -0.16 -0.42 -0.04 1.46 0.42 2dkjB1 LYS 226 HD2 -0.40 -0.08 -0.23 -0.04 1.69 0.94 2dkjB1 LYS 226 HD3 -0.85 0.02 -0.05 -0.04 1.68 0.76 2dkjB1 LYS 226 HE2 -0.10 0.04 -0.00 -0.04 2.99 2.89 2dkjB1 LYS 226 HE3 -0.17 -0.04 -0.05 -0.04 2.99 2.69 2dkjB1 THR 227 H -0.15 0.31 0.21 -0.55 8.28 8.10 2dkjB1 THR 227 HA 0.06 0.16 0.35 -0.75 4.39 4.20 2dkjB1 THR 227 HB 0.01 0.01 0.07 -0.04 4.32 4.37 2dkjB1 THR 227 HG23 -0.45 0.02 0.16 -0.04 1.22 0.91 2dkjB1 LEU 228 H 0.04 0.16 -0.55 -0.55 8.37 7.48 2dkjB1 LEU 228 HA 0.30 0.09 0.35 -0.75 4.35 4.34 2dkjB1 LEU 228 HB2 0.11 -0.13 -0.13 -0.04 1.64 1.44 2dkjB1 LEU 228 HB3 0.08 0.19 -0.30 -0.04 1.64 1.57 2dkjB1 LEU 228 HG 0.15 0.03 -0.09 -0.04 1.64 1.68 2dkjB1 LEU 228 HD13 0.08 0.01 -0.11 -0.04 0.93 0.88 2dkjB1 LEU 228 HD23 0.33 -0.02 -0.10 -0.04 0.89 1.05 2dkjB1 ARG 229 H 0.12 0.28 -0.71 -0.55 8.46 7.59 2dkjB1 ARG 229 HA 0.09 -0.05 0.16 -0.75 4.34 3.78 2dkjB1 ARG 229 HB2 0.27 0.08 -0.29 -0.04 1.90 1.92 2dkjB1 ARG 229 HB3 0.20 0.11 -0.04 -0.04 1.80 2.03 2dkjB1 ARG 229 HG2 0.05 -0.10 0.11 -0.04 1.67 1.69 2dkjB1 ARG 229 HG3 0.07 -0.13 -0.05 -0.04 1.67 1.52 2dkjB1 ARG 229 HD2 -0.09 0.08 0.08 -0.04 3.22 3.25 2dkjB1 ARG 229 HD3 -0.17 0.02 -0.00 -0.04 3.22 3.02 2dkjB1 GLY 230 H 0.06 0.29 -0.15 -0.55 8.43 8.08 2dkjB1 GLY 230 HA2 -0.01 0.09 0.77 -0.51 4.01 4.35 2dkjB1 GLY 230 HA3 -0.02 0.08 0.22 -0.51 4.01 3.78 2dkjB1 PRO 231 HA -0.03 0.04 0.37 -0.51 4.44 4.31 2dkjB1 PRO 231 HB2 -0.07 0.06 -0.05 -0.04 2.28 2.17 2dkjB1 PRO 231 HB3 -0.06 0.01 0.03 -0.04 2.02 1.96 2dkjB1 PRO 231 HG2 -0.09 0.01 -0.24 -0.04 2.03 1.67 2dkjB1 PRO 231 HG3 -0.13 0.02 -0.28 -0.04 2.03 1.60 2dkjB1 PRO 231 HD2 -0.13 0.12 0.00 -0.04 3.68 3.64 2dkjB1 PRO 231 HD3 -0.10 0.20 -0.03 -0.04 3.65 3.68 2dkjB1 ARG 232 H -0.09 0.12 0.10 -0.55 8.46 8.04 2dkjB1 ARG 232 HA -0.33 -0.05 0.50 -0.75 4.34 3.71 2dkjB1 ARG 232 HB2 -0.25 0.03 0.14 -0.04 1.90 1.77 2dkjB1 ARG 232 HB3 -0.17 0.02 0.19 -0.04 1.80 1.81 2dkjB1 ARG 232 HG2 -0.27 0.02 -0.05 -0.04 1.67 1.32 2dkjB1 ARG 232 HG3 -1.06 -0.06 0.07 -0.04 1.67 0.58 2dkjB1 ARG 232 HD2 -0.16 0.03 0.03 -0.04 3.22 3.08 2dkjB1 ARG 232 HD3 -0.19 -0.04 0.01 -0.04 3.22 2.96 2dkjB1 GLY 233 H 0.40 0.09 0.30 -0.55 8.43 8.67 2dkjB1 GLY 233 HA2 0.04 0.30 0.17 -0.51 4.01 4.01 2dkjB1 GLY 233 HA3 0.01 0.19 0.27 -0.51 4.01 3.98 2dkjB1 GLY 234 H 0.01 0.75 -0.07 -0.55 8.43 8.57 2dkjB1 GLY 234 HA2 -0.03 0.13 0.87 -0.51 4.01 4.48 2dkjB1 GLY 234 HA3 -0.03 0.00 0.02 -0.51 4.01 3.50 2dkjB1 LEU 235 H -0.08 0.37 0.29 -0.55 8.37 8.41 2dkjB1 LEU 235 HA -0.07 0.25 0.73 -0.75 4.35 4.51 2dkjB1 LEU 235 HB2 0.03 0.09 -0.42 -0.04 1.64 1.30 2dkjB1 LEU 235 HB3 -0.10 -0.09 -0.29 -0.04 1.64 1.12 2dkjB1 LEU 235 HG -0.20 -0.02 -0.36 -0.04 1.64 1.03 2dkjB1 LEU 235 HD13 -0.04 0.04 -0.08 -0.04 0.93 0.82 2dkjB1 LEU 235 HD23 -0.15 -0.00 -0.23 -0.04 0.89 0.46 2dkjB1 ILE 236 H -0.20 0.55 0.34 -0.55 8.25 8.39 2dkjB1 ILE 236 HA -0.08 0.26 1.05 -0.75 4.18 4.66 2dkjB1 ILE 236 HB -0.01 -0.08 0.07 -0.04 1.89 1.82 2dkjB1 ILE 236 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.38 2dkjB1 ILE 236 HG13 -0.04 -0.10 -0.32 -0.04 1.21 0.71 2dkjB1 ILE 236 HG23 0.26 0.02 -0.03 -0.04 0.93 1.14 2dkjB1 ILE 236 HD13 0.08 -0.00 -0.06 -0.04 0.88 0.86 2dkjB1 LEU 237 H 0.00 0.74 0.40 -0.55 8.37 8.97 2dkjB1 LEU 237 HA -0.11 0.28 0.95 -0.75 4.35 4.72 2dkjB1 LEU 237 HB2 -0.12 -0.07 -0.04 -0.04 1.64 1.37 2dkjB1 LEU 237 HB3 -0.06 0.04 0.05 -0.04 1.64 1.64 2dkjB1 LEU 237 HG -0.27 -0.13 -0.51 -0.04 1.64 0.69 2dkjB1 LEU 237 HD13 -0.52 0.00 -0.18 -0.04 0.93 0.19 2dkjB1 LEU 237 HD23 -0.21 0.03 -0.12 -0.04 0.89 0.56 2dkjB1 SER 238 H 0.29 0.51 0.28 -0.55 8.46 8.99 2dkjB1 SER 238 HA 0.10 0.15 0.50 -0.75 4.49 4.48 2dkjB1 SER 238 HB2 0.13 0.09 -0.06 -0.04 3.95 4.07 2dkjB1 SER 238 HB3 0.17 -0.06 -0.12 -0.04 3.93 3.88 2dkjB1 ASN 239 H 0.03 0.41 0.17 -0.55 8.53 8.59 2dkjB1 ASN 239 HA 0.04 -0.05 0.75 -0.75 4.76 4.75 2dkjB1 ASN 239 HB2 -0.02 -0.02 0.18 -0.04 2.88 2.98 2dkjB1 ASN 239 HB3 -0.02 0.15 0.10 -0.04 2.79 2.97 2dkjB1 ASN 239 HD21 -0.08 0.02 -0.05 -0.04 7.03 6.87 2dkjB1 ASN 239 HD22 -0.08 0.28 0.15 -0.04 7.74 8.06 2dkjB1 ASP 240 H 0.01 0.07 -0.27 -0.55 8.40 7.66 2dkjB1 ASP 240 HA -0.02 0.29 0.93 -0.75 4.63 5.08 2dkjB1 ASP 240 HB2 0.00 0.14 0.01 -0.04 2.71 2.83 2dkjB1 ASP 240 HB3 -0.05 0.02 0.21 -0.04 2.70 2.83 2dkjB1 PRO 241 HA -0.11 0.05 0.31 -0.51 4.44 4.18 2dkjB1 PRO 241 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 2dkjB1 PRO 241 HB3 0.08 0.20 0.01 -0.04 2.02 2.27 2dkjB1 PRO 241 HG2 -0.02 -0.03 0.05 -0.04 2.03 1.98 2dkjB1 PRO 241 HG3 0.01 0.11 0.05 -0.04 2.03 2.17 2dkjB1 PRO 241 HD2 -0.01 0.13 0.25 -0.04 3.68 4.01 2dkjB1 PRO 241 HD3 0.03 0.24 -0.00 -0.04 3.65 3.87 2dkjB1 GLU 242 H -0.10 0.14 -0.27 -0.55 8.60 7.83 2dkjB1 GLU 242 HA -0.13 0.13 0.51 -0.75 4.29 4.05 2dkjB1 GLU 242 HB2 -0.07 -0.02 0.05 -0.04 2.09 2.02 2dkjB1 GLU 242 HB3 -0.07 0.07 -0.03 -0.04 1.99 1.91 2dkjB1 GLU 242 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 2dkjB1 GLU 242 HG3 -0.04 0.05 0.01 -0.04 2.34 2.32 2dkjB1 LEU 243 H -0.19 0.13 -0.16 -0.55 8.37 7.62 2dkjB1 LEU 243 HA -0.20 0.12 0.44 -0.75 4.35 3.95 2dkjB1 LEU 243 HB2 -0.09 -0.00 0.09 -0.04 1.64 1.60 2dkjB1 LEU 243 HB3 -0.22 0.10 0.10 -0.04 1.64 1.58 2dkjB1 LEU 243 HG -0.27 -0.05 -0.16 -0.04 1.64 1.12 2dkjB1 LEU 243 HD13 -0.19 0.01 0.01 -0.04 0.93 0.72 2dkjB1 LEU 243 HD23 -0.03 0.04 -0.04 -0.04 0.89 0.82 2dkjB1 GLY 244 H -0.66 0.33 -0.35 -0.55 8.43 7.20 2dkjB1 GLY 244 HA2 -2.27 0.01 0.26 -0.51 4.01 1.51 2dkjB1 GLY 244 HA3 -2.88 0.06 0.15 -0.51 4.01 0.84 2dkjB1 LYS 245 H -0.46 0.37 -0.35 -0.55 8.42 7.43 2dkjB1 LYS 245 HA -0.16 0.00 0.37 -0.75 4.32 3.78 2dkjB1 ARG 246 H -0.26 0.30 -0.36 -0.55 8.46 7.59 2dkjB1 ARG 246 HA -0.10 0.04 0.42 -0.75 4.34 3.96 2dkjB1 ARG 246 HB2 -0.12 -0.02 0.10 -0.04 1.90 1.81 2dkjB1 ARG 246 HB3 -0.19 0.15 0.15 -0.04 1.80 1.86 2dkjB1 ARG 246 HG2 -0.09 -0.04 -0.21 -0.04 1.67 1.28 2dkjB1 ARG 246 HG3 -0.07 -0.03 0.03 -0.04 1.67 1.55 2dkjB1 ARG 246 HD2 -0.16 -0.06 -0.08 -0.04 3.22 2.88 2dkjB1 ARG 246 HD3 -0.09 0.31 0.04 -0.04 3.22 3.44 2dkjB1 ILE 247 H -0.31 0.45 -0.13 -0.55 8.25 7.71 2dkjB1 ILE 247 HA -0.06 0.08 0.37 -0.75 4.18 3.82 2dkjB1 ILE 247 HB -0.27 0.07 0.04 -0.04 1.89 1.69 2dkjB1 ILE 247 HG12 -0.13 0.01 -0.06 -0.04 1.49 1.27 2dkjB1 ILE 247 HG13 -0.27 0.18 0.01 -0.04 1.21 1.08 2dkjB1 ILE 247 HG23 0.16 -0.03 -0.19 -0.04 0.93 0.83 2dkjB1 ILE 247 HD13 -0.23 -0.03 -0.14 -0.04 0.88 0.43 2dkjB1 ASP 248 H -0.04 0.64 -0.21 -0.55 8.40 8.24 2dkjB1 ASP 248 HA 0.19 -0.10 0.36 -0.75 4.63 4.32 2dkjB1 ASP 248 HB2 -0.10 0.21 0.13 -0.04 2.71 2.91 2dkjB1 ASP 248 HB3 -0.49 -0.02 -0.02 -0.04 2.70 2.13 2dkjB1 LYS 249 H -0.00 0.39 -0.37 -0.55 8.42 7.88 2dkjB1 LYS 249 HA 0.09 0.25 0.41 -0.75 4.32 4.31 2dkjB1 LYS 249 HB2 -0.02 0.22 0.10 -0.04 1.87 2.13 2dkjB1 LYS 249 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 2dkjB1 LYS 249 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 2dkjB1 LYS 249 HG3 -0.01 0.21 0.11 -0.04 1.46 1.73 2dkjB1 LYS 249 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2dkjB1 LYS 249 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 2dkjB1 LYS 249 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2dkjB1 LYS 249 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.91 2dkjB1 LEU 250 H 0.02 0.34 -0.35 -0.55 8.37 7.83 2dkjB1 LEU 250 HA -0.01 0.08 0.54 -0.75 4.35 4.21 2dkjB1 LEU 250 HB2 0.00 0.07 0.12 -0.04 1.64 1.79 2dkjB1 LEU 250 HB3 0.00 -0.11 -0.02 -0.04 1.64 1.47 2dkjB1 LEU 250 HG -0.01 0.04 -0.25 -0.04 1.64 1.37 2dkjB1 LEU 250 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 2dkjB1 LEU 250 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.72 2dkjB1 ILE 251 H 0.11 0.49 -0.12 -0.55 8.25 8.18 2dkjB1 ILE 251 HA 0.02 -0.04 0.47 -0.75 4.18 3.88 2dkjB1 ILE 251 HB 0.23 0.18 0.14 -0.04 1.89 2.39 2dkjB1 ILE 251 HG12 0.07 0.08 -0.05 -0.04 1.49 1.54 2dkjB1 ILE 251 HG13 0.09 -0.07 -0.08 -0.04 1.21 1.10 2dkjB1 ILE 251 HG23 0.06 -0.03 -0.24 -0.04 0.93 0.67 2dkjB1 ILE 251 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 2dkjB1 PHE 252 H 0.23 0.71 -0.06 -0.55 8.34 8.67 2dkjB1 PHE 252 HA -0.03 0.13 0.56 -0.75 4.62 4.52 2dkjB1 PHE 252 HB2 -0.15 0.04 -0.16 -0.04 3.15 2.83 2dkjB1 PHE 252 HB3 -0.15 -0.01 0.02 -0.04 3.06 2.88 2dkjB1 PHE 252 HD2 -0.14 0.17 -0.10 -0.04 7.28 7.16 2dkjB1 PHE 252 HE2 -0.43 -0.02 -0.04 -0.04 7.38 6.85 2dkjB1 PHE 252 HZ -0.86 -0.04 -0.05 -0.04 7.32 6.33 2dkjB1 PRO 253 HA -1.09 0.11 0.30 -0.51 4.44 3.25 2dkjB1 PRO 253 HB2 -0.37 0.02 0.13 -0.04 2.28 2.02 2dkjB1 PRO 253 HB3 -1.02 -0.06 0.10 -0.04 2.02 1.01 2dkjB1 PRO 253 HG2 -0.20 0.09 -0.03 -0.04 2.03 1.84 2dkjB1 PRO 253 HG3 -0.19 -0.03 0.07 -0.04 2.03 1.83 2dkjB1 PRO 253 HD2 -0.13 0.17 0.35 -0.04 3.68 4.02 2dkjB1 PRO 253 HD3 -0.31 0.01 0.24 -0.04 3.65 3.55 2dkjB1 GLY 254 H -0.10 0.29 -0.29 -0.55 8.43 7.79 2dkjB1 GLY 254 HA2 -0.06 -0.02 0.33 -0.51 4.01 3.74 2dkjB1 GLY 254 HA3 -0.04 0.12 0.39 -0.51 4.01 3.98 2dkjB1 ILE 255 H -0.01 0.32 0.06 -0.55 8.25 8.07 2dkjB1 ILE 255 HA -0.02 0.26 1.13 -0.75 4.18 4.80 2dkjB1 ILE 255 HB -0.05 -0.13 0.09 -0.04 1.89 1.76 2dkjB1 ILE 255 HG12 -0.03 0.26 0.07 -0.04 1.49 1.75 2dkjB1 ILE 255 HG13 -0.04 0.02 -0.13 -0.04 1.21 1.02 2dkjB1 ILE 255 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.67 2dkjB1 ILE 255 HD13 -0.09 -0.05 -0.07 -0.04 0.88 0.63 2dkjB1 GLN 256 H 0.04 0.47 0.15 -0.55 8.47 8.58 2dkjB1 GLN 256 HA 0.07 0.12 0.91 -0.75 4.36 4.72 2dkjB1 GLN 256 HB2 -0.03 0.18 -0.01 -0.04 2.15 2.25 2dkjB1 GLN 256 HB3 -0.07 -0.08 -0.00 -0.04 2.02 1.82 2dkjB1 GLN 256 HG2 -0.10 0.02 -0.09 -0.04 2.40 2.20 2dkjB1 GLN 256 HG3 -0.10 -0.01 -0.20 -0.04 2.39 2.04 2dkjB1 GLN 256 HE21 -0.61 0.39 -0.09 -0.04 6.97 6.62 2dkjB1 GLN 256 HE22 -0.40 0.11 -0.15 -0.04 7.69 7.22 2dkjB1 GLY 257 H 0.16 0.08 -0.03 -0.55 8.43 8.10 2dkjB1 GLY 257 HA2 0.32 0.22 0.82 -0.51 4.01 4.86 2dkjB1 GLY 257 HA3 0.17 -0.05 0.38 -0.51 4.01 4.00 2dkjB1 GLY 258 H 0.22 0.09 0.14 -0.55 8.43 8.33 2dkjB1 GLY 258 HA2 -0.13 0.05 0.43 -0.51 4.01 3.85 2dkjB1 GLY 258 HA3 -0.04 -0.00 0.35 -0.51 4.01 3.81 2dkjB1 PRO 259 HA 0.03 0.13 0.55 -0.51 4.44 4.65 2dkjB1 PRO 259 HB2 -0.11 -0.02 -0.07 -0.04 2.28 2.04 2dkjB1 PRO 259 HB3 -0.18 0.08 0.06 -0.04 2.02 1.94 2dkjB1 PRO 259 HG2 -0.15 -0.09 -0.02 -0.04 2.03 1.73 2dkjB1 PRO 259 HG3 -0.24 0.20 -0.00 -0.04 2.03 1.94 2dkjB1 PRO 259 HD2 -0.21 -0.20 -0.02 -0.04 3.68 3.21 2dkjB1 PRO 259 HD3 -0.35 0.28 0.09 -0.04 3.65 3.62 2dkjB1 LEU 260 H 0.02 0.24 0.09 -0.55 8.37 8.18 2dkjB1 LEU 260 HA -0.03 0.19 0.70 -0.75 4.35 4.46 2dkjB1 LEU 260 HB2 -0.19 0.01 0.27 -0.04 1.64 1.68 2dkjB1 LEU 260 HB3 -0.54 -0.05 0.15 -0.04 1.64 1.17 2dkjB1 LEU 260 HG 0.01 0.02 0.09 -0.04 1.64 1.71 2dkjB1 LEU 260 HD13 -0.17 0.02 0.09 -0.04 0.93 0.83 2dkjB1 LEU 260 HD23 -0.07 0.03 -0.06 -0.04 0.89 0.76 2dkjB1 GLU 261 H 0.01 0.46 0.05 -0.55 8.60 8.57 2dkjB1 GLU 261 HA -0.07 0.05 0.30 -0.75 4.29 3.81 2dkjB1 GLU 261 HB2 0.01 0.23 0.09 -0.04 2.09 2.37 2dkjB1 GLU 261 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 2dkjB1 GLU 261 HG2 -0.07 0.10 -0.06 -0.04 2.34 2.27 2dkjB1 GLU 261 HG3 -0.05 0.01 -0.02 -0.04 2.34 2.24 2dkjB1 HIS 262 H 0.35 0.16 -0.31 -0.55 8.41 8.06 2dkjB1 HIS 262 HA -0.05 0.06 0.46 -0.75 4.63 4.35 2dkjB1 HIS 262 HB2 -0.05 0.26 0.09 -0.04 3.26 3.53 2dkjB1 HIS 262 HB3 -0.05 -0.13 0.01 -0.04 3.20 2.99 2dkjB1 HIS 262 HD2 -0.05 0.31 0.10 -0.04 6.97 7.28 2dkjB1 HIS 262 HE1 -0.10 0.06 0.08 -0.04 7.75 7.75 2dkjB1 VAL 263 H -0.71 0.14 -0.25 -0.55 8.24 6.87 2dkjB1 VAL 263 HA -0.17 0.06 0.46 -0.75 4.13 3.71 2dkjB1 VAL 263 HB -0.25 0.13 0.13 -0.04 2.12 2.09 2dkjB1 VAL 263 HG13 -0.12 0.02 -0.11 -0.04 0.97 0.72 2dkjB1 VAL 263 HG23 -0.44 -0.01 0.07 -0.04 0.95 0.53 2dkjB1 ILE 264 H -0.16 0.43 -0.13 -0.55 8.25 7.84 2dkjB1 ILE 264 HA -0.12 0.10 0.39 -0.75 4.18 3.80 2dkjB1 ILE 264 HB -0.08 0.01 0.08 -0.04 1.89 1.86 2dkjB1 ILE 264 HG12 -0.07 0.23 -0.03 -0.04 1.49 1.58 2dkjB1 ILE 264 HG13 -0.10 0.06 -0.03 -0.04 1.21 1.11 2dkjB1 ILE 264 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 2dkjB1 ILE 264 HD13 -0.08 -0.05 -0.20 -0.04 0.88 0.51 2dkjB1 ALA 265 H -0.08 0.49 -0.34 -0.55 8.40 7.92 2dkjB1 ALA 265 HA -0.07 0.01 0.41 -0.75 4.34 3.94 2dkjB1 ALA 265 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 2dkjB1 GLY 266 H -0.10 0.42 -0.34 -0.55 8.43 7.87 2dkjB1 GLY 266 HA2 -0.09 -0.03 0.48 -0.51 4.01 3.87 2dkjB1 GLY 266 HA3 -0.10 0.07 0.33 -0.51 4.01 3.81 2dkjB1 LYS 267 H -0.20 0.44 -0.26 -0.55 8.42 7.84 2dkjB1 LYS 267 HA -0.49 0.02 0.45 -0.75 4.32 3.56 2dkjB1 LYS 267 HB2 -0.28 0.13 0.16 -0.04 1.87 1.84 2dkjB1 LYS 267 HB3 -0.69 -0.03 -0.02 -0.04 1.79 1.01 2dkjB1 LYS 267 HG2 -0.18 -0.05 -0.10 -0.04 1.46 1.08 2dkjB1 LYS 267 HG3 -0.17 0.18 -0.09 -0.04 1.46 1.34 2dkjB1 LYS 267 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.57 2dkjB1 LYS 267 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 2dkjB1 LYS 267 HE2 -0.03 -0.15 -0.22 -0.04 2.99 2.54 2dkjB1 LYS 267 HE3 -0.08 -0.09 -0.23 -0.04 2.99 2.55 2dkjB1 ALA 268 H -0.23 0.54 -0.12 -0.55 8.40 8.04 2dkjB1 ALA 268 HA -0.09 0.03 0.39 -0.75 4.34 3.91 2dkjB1 ALA 268 HB3 -0.06 0.04 0.08 -0.04 1.41 1.43 2dkjB1 VAL 269 H -0.13 0.49 -0.20 -0.55 8.24 7.85 2dkjB1 VAL 269 HA -0.01 0.01 0.39 -0.75 4.13 3.78 2dkjB1 VAL 269 HB -0.07 0.13 0.14 -0.04 2.12 2.28 2dkjB1 VAL 269 HG13 0.01 -0.04 -0.21 -0.04 0.97 0.69 2dkjB1 VAL 269 HG23 -0.08 0.07 0.00 -0.04 0.95 0.90 2dkjB1 ALA 270 H -0.19 0.59 -0.11 -0.55 8.40 8.13 2dkjB1 ALA 270 HA -0.04 -0.01 0.43 -0.75 4.34 3.96 2dkjB1 ALA 270 HB3 -0.17 0.04 0.10 -0.04 1.41 1.34 2dkjB1 PHE 271 H -0.26 0.59 -0.19 -0.55 8.34 7.92 2dkjB1 PHE 271 HA -0.13 0.05 0.41 -0.75 4.62 4.19 2dkjB1 PHE 271 HB2 -0.01 0.08 0.09 -0.04 3.15 3.27 2dkjB1 PHE 271 HB3 -0.06 -0.02 -0.12 -0.04 3.06 2.83 2dkjB1 PHE 271 HD2 -0.03 -0.00 -0.09 -0.04 7.28 7.12 2dkjB1 PHE 271 HE2 0.00 -0.04 -0.12 -0.04 7.38 7.18 2dkjB1 PHE 271 HZ -0.02 -0.05 -0.12 -0.04 7.32 7.09 2dkjB1 PHE 272 H 0.20 0.49 -0.19 -0.55 8.34 8.29 2dkjB1 PHE 272 HA -0.00 0.02 0.40 -0.75 4.62 4.28 2dkjB1 PHE 272 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.20 2dkjB1 PHE 272 HB3 -0.03 0.17 0.22 -0.04 3.06 3.38 2dkjB1 PHE 272 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 2dkjB1 PHE 272 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.28 2dkjB1 PHE 272 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 2dkjB1 GLU 273 H 0.08 0.54 -0.12 -0.55 8.60 8.56 2dkjB1 GLU 273 HA -0.17 -0.04 0.44 -0.75 4.29 3.77 2dkjB1 GLU 273 HB2 -0.04 0.19 0.17 -0.04 2.09 2.37 2dkjB1 GLU 273 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 2dkjB1 GLU 273 HG2 0.12 -0.08 0.04 -0.04 2.34 2.38 2dkjB1 GLU 273 HG3 0.15 0.25 0.08 -0.04 2.34 2.78 2dkjB1 ALA 274 H -0.23 0.51 -0.19 -0.55 8.40 7.94 2dkjB1 ALA 274 HA -1.14 -0.01 0.45 -0.75 4.34 2.88 2dkjB1 ALA 274 HB3 -0.62 0.02 0.09 -0.04 1.41 0.87 2dkjB1 LEU 275 H -0.21 0.32 -0.47 -0.55 8.37 7.47 2dkjB1 LEU 275 HA -0.13 0.13 0.59 -0.75 4.35 4.19 2dkjB1 LEU 275 HB2 -0.19 0.11 0.14 -0.04 1.64 1.66 2dkjB1 LEU 275 HB3 -0.12 -0.11 0.11 -0.04 1.64 1.47 2dkjB1 LEU 275 HG -0.13 0.14 0.00 -0.04 1.64 1.62 2dkjB1 LEU 275 HD13 -0.01 -0.05 -0.06 -0.04 0.93 0.77 2dkjB1 LEU 275 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 2dkjB1 GLN 276 H -0.16 0.35 -0.36 -0.55 8.47 7.75 2dkjB1 GLN 276 HA -0.12 0.12 0.63 -0.75 4.36 4.23 2dkjB1 GLN 276 HB2 -0.04 0.02 0.15 -0.04 2.15 2.24 2dkjB1 GLN 276 HB3 -0.08 -0.13 0.14 -0.04 2.02 1.92 2dkjB1 GLN 276 HG2 -0.41 0.27 0.21 -0.04 2.40 2.43 2dkjB1 GLN 276 HG3 -0.26 -0.11 0.07 -0.04 2.39 2.05 2dkjB1 GLN 276 HE21 -0.69 -0.08 -0.04 -0.04 6.97 6.11 2dkjB1 GLN 276 HE22 -1.18 0.46 0.02 -0.04 7.69 6.95 2dkjB1 PRO 277 HA 0.04 0.15 0.46 -0.51 4.44 4.58 2dkjB1 PRO 277 HB2 0.02 0.01 0.05 -0.04 2.28 2.31 2dkjB1 PRO 277 HB3 0.01 0.08 0.15 -0.04 2.02 2.22 2dkjB1 PRO 277 HG2 0.01 -0.04 0.12 -0.04 2.03 2.07 2dkjB1 PRO 277 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 2dkjB1 PRO 277 HD2 -0.04 0.06 0.28 -0.04 3.68 3.94 2dkjB1 PRO 277 HD3 -0.03 0.21 0.25 -0.04 3.65 4.04 2dkjB1 GLU 278 H 0.03 0.13 -0.25 -0.55 8.60 7.96 2dkjB1 GLU 278 HA 0.06 0.04 0.40 -0.75 4.29 4.04 2dkjB1 GLU 278 HB2 0.05 0.05 0.04 -0.04 2.09 2.19 2dkjB1 GLU 278 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 2dkjB1 GLU 278 HG2 0.03 0.03 0.04 -0.04 2.34 2.39 2dkjB1 GLU 278 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 2dkjB1 PHE 279 H 0.19 0.47 -0.34 -0.55 8.34 8.11 2dkjB1 PHE 279 HA 0.14 0.01 0.45 -0.75 4.62 4.47 2dkjB1 PHE 279 HB2 0.01 0.16 0.15 -0.04 3.15 3.44 2dkjB1 PHE 279 HB3 0.02 0.27 0.08 -0.04 3.06 3.38 2dkjB1 PHE 279 HD2 0.04 0.04 -0.11 -0.04 7.28 7.20 2dkjB1 PHE 279 HE2 0.09 0.06 -0.04 -0.04 7.38 7.46 2dkjB1 PHE 279 HZ 0.16 0.08 0.05 -0.04 7.32 7.57 2dkjB1 LYS 280 H 0.14 0.33 -0.19 -0.55 8.42 8.14 2dkjB1 LYS 280 HA 0.03 0.07 0.52 -0.75 4.32 4.19 2dkjB1 LYS 280 HB2 0.05 0.13 0.21 -0.04 1.87 2.22 2dkjB1 LYS 280 HB3 0.04 -0.03 0.05 -0.04 1.79 1.80 2dkjB1 LYS 280 HG2 0.08 0.09 0.15 -0.04 1.46 1.75 2dkjB1 LYS 280 HG3 0.11 0.07 0.06 -0.04 1.46 1.66 2dkjB1 LYS 280 HD2 0.04 0.05 0.02 -0.04 1.69 1.76 2dkjB1 LYS 280 HD3 0.04 -0.08 0.06 -0.04 1.68 1.66 2dkjB1 LYS 280 HE2 0.03 -0.08 0.03 -0.04 2.99 2.93 2dkjB1 LYS 280 HE3 0.03 -0.08 0.03 -0.04 2.99 2.94 2dkjB1 GLU 281 H 0.05 0.33 -0.14 -0.55 8.60 8.29 2dkjB1 GLU 281 HA 0.01 0.02 0.45 -0.75 4.29 4.02 2dkjB1 GLU 281 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 2dkjB1 GLU 281 HB3 0.05 0.13 0.16 -0.04 1.99 2.29 2dkjB1 GLU 281 HG2 0.04 -0.02 -0.00 -0.04 2.34 2.32 2dkjB1 GLU 281 HG3 0.05 0.03 -0.19 -0.04 2.34 2.18 2dkjB1 TYR 282 H 0.08 0.52 -0.16 -0.55 8.29 8.18 2dkjB1 TYR 282 HA -0.04 0.04 0.42 -0.75 4.56 4.22 2dkjB1 TYR 282 HB2 -0.06 0.01 0.10 -0.04 3.06 3.07 2dkjB1 TYR 282 HB3 -0.27 0.11 0.22 -0.04 2.98 2.99 2dkjB1 TYR 282 HD2 -0.51 0.07 -0.05 -0.04 7.15 6.62 2dkjB1 TYR 282 HE2 -0.04 0.04 -0.11 -0.04 6.85 6.69 2dkjB1 SER 283 H -0.30 0.68 -0.13 -0.55 8.46 8.17 2dkjB1 SER 283 HA -0.60 -0.05 0.37 -0.75 4.49 3.46 2dkjB1 SER 283 HB2 -0.15 0.14 0.16 -0.04 3.95 4.05 2dkjB1 SER 283 HB3 -0.13 -0.13 -0.00 -0.04 3.93 3.62 2dkjB1 ARG 284 H -0.10 0.55 -0.26 -0.55 8.46 8.11 2dkjB1 ARG 284 HA -0.02 0.01 0.45 -0.75 4.34 4.03 2dkjB1 ARG 284 HB2 -0.01 0.12 0.15 -0.04 1.90 2.12 2dkjB1 ARG 284 HB3 -0.02 0.12 0.17 -0.04 1.80 2.04 2dkjB1 ARG 284 HG2 0.00 -0.08 -0.09 -0.04 1.67 1.46 2dkjB1 ARG 284 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 2dkjB1 ARG 284 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 2dkjB1 ARG 284 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2dkjB1 LEU 285 H -0.08 0.57 -0.15 -0.55 8.37 8.16 2dkjB1 LEU 285 HA -0.01 -0.06 0.47 -0.75 4.35 3.99 2dkjB1 LEU 285 HB2 -0.03 0.21 0.19 -0.04 1.64 1.97 2dkjB1 LEU 285 HB3 0.02 -0.01 0.06 -0.04 1.64 1.68 2dkjB1 LEU 285 HG 0.01 0.09 0.10 -0.04 1.64 1.80 2dkjB1 LEU 285 HD13 0.06 0.00 -0.02 -0.04 0.93 0.94 2dkjB1 LEU 285 HD23 0.03 -0.04 0.06 -0.04 0.89 0.90 2dkjB1 VAL 286 H -0.26 0.48 -0.25 -0.55 8.24 7.67 2dkjB1 VAL 286 HA -0.08 0.04 0.36 -0.75 4.13 3.69 2dkjB1 VAL 286 HB -0.25 0.19 0.16 -0.04 2.12 2.19 2dkjB1 VAL 286 HG13 0.01 -0.05 -0.18 -0.04 0.97 0.70 2dkjB1 VAL 286 HG23 -0.70 0.09 -0.03 -0.04 0.95 0.27 2dkjB1 VAL 287 H -0.04 0.54 -0.14 -0.55 8.24 8.05 2dkjB1 VAL 287 HA 0.05 0.09 0.31 -0.75 4.13 3.82 2dkjB1 VAL 287 HB 0.02 0.11 0.14 -0.04 2.12 2.35 2dkjB1 VAL 287 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 2dkjB1 VAL 287 HG23 0.08 0.01 -0.01 -0.04 0.95 1.00 2dkjB1 GLU 288 H -0.01 0.59 -0.09 -0.55 8.60 8.55 2dkjB1 GLU 288 HA -0.00 0.01 0.44 -0.75 4.29 3.98 2dkjB1 GLU 288 HB2 0.01 0.08 0.19 -0.04 2.09 2.32 2dkjB1 GLU 288 HB3 0.01 -0.10 0.03 -0.04 1.99 1.89 2dkjB1 GLU 288 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 2dkjB1 GLU 288 HG3 0.00 0.18 0.08 -0.04 2.34 2.56 2dkjB1 ASN 289 H 0.01 0.75 -0.20 -0.55 8.53 8.55 2dkjB1 ASN 289 HA 0.03 -0.07 0.38 -0.75 4.76 4.35 2dkjB1 ASN 289 HB2 0.03 0.19 0.15 -0.04 2.88 3.21 2dkjB1 ASN 289 HB3 0.05 -0.09 -0.11 -0.04 2.79 2.59 2dkjB1 ASN 289 HD21 0.12 0.40 -0.20 -0.04 7.03 7.31 2dkjB1 ASN 289 HD22 0.07 -0.05 -0.13 -0.04 7.74 7.59 2dkjB1 ALA 290 H 0.05 0.56 -0.18 -0.55 8.40 8.28 2dkjB1 ALA 290 HA 0.19 -0.03 0.33 -0.75 4.34 4.07 2dkjB1 ALA 290 HB3 0.12 0.04 0.01 -0.04 1.41 1.54 2dkjB1 LYS 291 H -0.00 0.65 -0.11 -0.55 8.42 8.40 2dkjB1 LYS 291 HA -0.11 -0.01 0.42 -0.75 4.32 3.86 2dkjB1 LYS 291 HB2 -0.03 0.10 0.19 -0.04 1.87 2.09 2dkjB1 LYS 291 HB3 -0.06 -0.08 0.02 -0.04 1.79 1.63 2dkjB1 LYS 291 HG2 -0.08 0.00 0.12 -0.04 1.46 1.46 2dkjB1 LYS 291 HG3 -0.04 0.12 0.04 -0.04 1.46 1.54 2dkjB1 LYS 291 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 2dkjB1 LYS 291 HD3 -0.04 -0.08 0.04 -0.04 1.68 1.55 2dkjB1 LYS 291 HE2 -0.04 -0.08 0.05 -0.04 2.99 2.87 2dkjB1 LYS 291 HE3 -0.09 0.06 0.14 -0.04 2.99 3.06 2dkjB1 ARG 292 H -0.02 0.66 -0.12 -0.55 8.46 8.43 2dkjB1 ARG 292 HA -0.05 0.00 0.45 -0.75 4.34 3.99 2dkjB1 ARG 292 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 2dkjB1 ARG 292 HB3 0.00 0.07 0.17 -0.04 1.80 2.00 2dkjB1 ARG 292 HG2 0.01 0.08 0.02 -0.04 1.67 1.74 2dkjB1 ARG 292 HG3 -0.00 -0.06 -0.17 -0.04 1.67 1.40 2dkjB1 ARG 292 HD2 -0.02 -0.05 0.09 -0.04 3.22 3.19 2dkjB1 ARG 292 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2dkjB1 LEU 293 H -0.02 0.73 -0.13 -0.55 8.37 8.41 2dkjB1 LEU 293 HA -0.02 -0.01 0.38 -0.75 4.35 3.95 2dkjB1 LEU 293 HB2 0.06 0.04 0.06 -0.04 1.64 1.76 2dkjB1 LEU 293 HB3 0.16 0.09 0.04 -0.04 1.64 1.89 2dkjB1 LEU 293 HG 0.24 -0.03 -0.24 -0.04 1.64 1.57 2dkjB1 LEU 293 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 2dkjB1 LEU 293 HD23 0.12 -0.00 -0.16 -0.04 0.89 0.81 2dkjB1 ALA 294 H -0.38 0.61 -0.25 -0.55 8.40 7.82 2dkjB1 ALA 294 HA -1.02 -0.02 0.33 -0.75 4.34 2.88 2dkjB1 ALA 294 HB3 -0.76 0.04 0.03 -0.04 1.41 0.67 2dkjB1 GLU 295 H -0.19 0.53 -0.18 -0.55 8.60 8.22 2dkjB1 GLU 295 HA -0.10 0.03 0.44 -0.75 4.29 3.90 2dkjB1 GLU 295 HB2 -0.08 0.02 0.13 -0.04 2.09 2.12 2dkjB1 GLU 295 HB3 -0.07 0.12 0.19 -0.04 1.99 2.19 2dkjB1 GLU 295 HG2 -0.04 -0.01 -0.31 -0.04 2.34 1.93 2dkjB1 GLU 295 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 2dkjB1 GLU 296 H -0.08 0.64 -0.14 -0.55 8.60 8.48 2dkjB1 GLU 296 HA -0.01 0.00 0.38 -0.75 4.29 3.91 2dkjB1 GLU 296 HB2 -0.02 0.10 0.08 -0.04 2.09 2.20 2dkjB1 GLU 296 HB3 0.00 -0.05 -0.03 -0.04 1.99 1.87 2dkjB1 GLU 296 HG2 -0.02 0.25 -0.00 -0.04 2.34 2.52 2dkjB1 GLU 296 HG3 0.00 -0.12 -0.35 -0.04 2.34 1.83 2dkjB1 LEU 297 H -0.08 0.53 -0.28 -0.55 8.37 8.00 2dkjB1 LEU 297 HA 0.06 0.05 0.47 -0.75 4.35 4.19 2dkjB1 LEU 297 HB2 -0.09 0.13 0.08 -0.04 1.64 1.72 2dkjB1 LEU 297 HB3 -0.03 -0.09 -0.08 -0.04 1.64 1.40 2dkjB1 LEU 297 HG -0.03 0.07 -0.02 -0.04 1.64 1.62 2dkjB1 LEU 297 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.80 2dkjB1 LEU 297 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.55 2dkjB1 ALA 298 H -0.04 0.56 -0.13 -0.55 8.40 8.23 2dkjB1 ALA 298 HA 0.05 0.29 0.49 -0.75 4.34 4.42 2dkjB1 ALA 298 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 2dkjB1 ARG 299 H 0.00 0.54 -0.25 -0.55 8.46 8.20 2dkjB1 ARG 299 HA 0.00 0.02 0.46 -0.75 4.34 4.06 2dkjB1 ARG 299 HB2 0.01 0.13 0.10 -0.04 1.90 2.09 2dkjB1 ARG 299 HB3 0.01 -0.07 0.10 -0.04 1.80 1.79 2dkjB1 ARG 299 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.58 2dkjB1 ARG 299 HG3 -0.02 0.22 0.04 -0.04 1.67 1.87 2dkjB1 ARG 299 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.12 2dkjB1 ARG 299 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 2dkjB1 ARG 300 H 0.09 0.33 -0.73 -0.55 8.46 7.60 2dkjB1 ARG 300 HA 0.04 0.11 0.79 -0.75 4.34 4.52 2dkjB1 ARG 300 HB2 0.24 0.09 0.14 -0.04 1.90 2.32 2dkjB1 ARG 300 HB3 0.20 -0.07 0.15 -0.04 1.80 2.03 2dkjB1 ARG 300 HG2 0.07 -0.05 0.00 -0.04 1.67 1.65 2dkjB1 ARG 300 HG3 0.06 0.04 -0.15 -0.04 1.67 1.58 2dkjB1 ARG 300 HD2 0.07 0.02 -0.17 -0.04 3.22 3.11 2dkjB1 ARG 300 HD3 0.11 -0.04 -0.08 -0.04 3.22 3.17 2dkjB1 GLY 301 H 0.02 0.46 -0.34 -0.55 8.43 8.02 2dkjB1 GLY 301 HA2 -0.06 -0.01 0.27 -0.51 4.01 3.70 2dkjB1 GLY 301 HA3 -0.14 0.10 0.62 -0.51 4.01 4.08 2dkjB1 TYR 302 H 0.16 0.45 -0.07 -0.55 8.29 8.28 2dkjB1 TYR 302 HA 0.01 0.09 0.62 -0.75 4.56 4.52 2dkjB1 TYR 302 HB2 0.01 -0.01 -0.23 -0.04 3.06 2.79 2dkjB1 TYR 302 HB3 0.03 -0.05 -0.17 -0.04 2.98 2.75 2dkjB1 TYR 302 HD2 0.02 0.07 -0.09 -0.04 7.15 7.11 2dkjB1 TYR 302 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 2dkjB1 ARG 303 H 0.09 0.21 0.18 -0.55 8.46 8.40 2dkjB1 ARG 303 HA 0.03 0.15 0.74 -0.75 4.34 4.51 2dkjB1 ARG 303 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 2dkjB1 ARG 303 HB3 0.04 -0.04 0.23 -0.04 1.80 2.00 2dkjB1 ARG 303 HG2 0.02 0.00 -0.23 -0.04 1.67 1.42 2dkjB1 ARG 303 HG3 0.01 0.04 0.04 -0.04 1.67 1.71 2dkjB1 ARG 303 HD2 0.00 0.01 -0.01 -0.04 3.22 3.19 2dkjB1 ARG 303 HD3 0.01 0.02 0.03 -0.04 3.22 3.23 2dkjB1 ILE 304 H 0.01 0.23 0.18 -0.55 8.25 8.12 2dkjB1 ILE 304 HA 0.07 0.27 0.89 -0.75 4.18 4.66 2dkjB1 ILE 304 HB -0.05 -0.06 -0.09 -0.04 1.89 1.65 2dkjB1 ILE 304 HG12 -0.03 0.07 -0.05 -0.04 1.49 1.44 2dkjB1 ILE 304 HG13 -0.17 0.07 -0.10 -0.04 1.21 0.97 2dkjB1 ILE 304 HG23 -0.05 0.03 -0.11 -0.04 0.93 0.76 2dkjB1 ILE 304 HD13 -0.02 -0.02 -0.27 -0.04 0.88 0.53 2dkjB1 VAL 305 H 0.06 0.56 0.29 -0.55 8.24 8.61 2dkjB1 VAL 305 HA 0.02 0.01 0.47 -0.75 4.13 3.88 2dkjB1 VAL 305 HB 0.03 -0.04 0.22 -0.04 2.12 2.29 2dkjB1 VAL 305 HG13 0.04 0.02 -0.00 -0.04 0.97 0.98 2dkjB1 VAL 305 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2dkjB1 THR 306 H -0.00 0.15 0.20 -0.55 8.28 8.08 2dkjB1 THR 306 HA -0.03 0.18 0.36 -0.75 4.39 4.15 2dkjB1 THR 306 HB -0.09 -0.05 0.13 -0.04 4.32 4.26 2dkjB1 THR 306 HG23 -0.08 -0.03 -0.23 -0.04 1.22 0.84 2dkjB1 GLY 307 H -0.03 0.47 -0.55 -0.55 8.43 7.78 2dkjB1 GLY 307 HA2 -0.04 0.02 0.34 -0.51 4.01 3.82 2dkjB1 GLY 307 HA3 -0.05 0.06 0.50 -0.51 4.01 4.01 2dkjB1 GLY 308 H -0.08 0.31 -0.49 -0.55 8.43 7.62 2dkjB1 GLY 308 HA2 -0.15 0.03 0.29 -0.51 4.01 3.67 2dkjB1 GLY 308 HA3 -0.11 0.04 0.40 -0.51 4.01 3.83 2dkjB1 THR 309 H -0.13 0.27 0.19 -0.55 8.28 8.07 2dkjB1 THR 309 HA -0.16 0.20 0.73 -0.75 4.39 4.40 2dkjB1 THR 309 HB 0.00 0.10 -0.02 -0.04 4.32 4.36 2dkjB1 THR 309 HG23 -0.03 -0.02 -0.24 -0.04 1.22 0.88 2dkjB1 ASP 310 H -0.26 0.70 0.44 -0.55 8.40 8.74 2dkjB1 ASP 310 HA -0.36 0.19 0.91 -0.75 4.63 4.62 2dkjB1 ASP 310 HB2 -0.73 -0.08 0.11 -0.04 2.71 1.97 2dkjB1 ASP 310 HB3 -2.05 0.02 0.16 -0.04 2.70 0.80 2dkjB1 ASN 311 H -0.10 0.09 0.07 -0.55 8.53 8.04 2dkjB1 ASN 311 HA 0.13 0.33 0.96 -0.75 4.76 5.43 2dkjB1 ASN 311 HB2 0.52 -0.21 0.20 -0.04 2.88 3.35 2dkjB1 ASN 311 HB3 0.30 0.06 -0.12 -0.04 2.79 2.99 2dkjB1 ASN 311 HD21 0.10 0.30 0.07 -0.04 7.03 7.46 2dkjB1 ASN 311 HD22 0.28 -0.02 -0.13 -0.04 7.74 7.82 2dkjB1 HIS 312 H 0.56 0.09 0.12 -0.55 8.41 8.64 2dkjB1 HIS 312 HA 0.06 0.23 0.55 -0.75 4.63 4.71 2dkjB1 HIS 312 HB2 0.06 -0.04 0.17 -0.04 3.26 3.41 2dkjB1 HIS 312 HB3 0.07 0.02 0.06 -0.04 3.20 3.32 2dkjB1 HIS 312 HD2 0.14 0.13 0.03 -0.04 6.97 7.22 2dkjB1 HIS 312 HE1 0.40 -0.10 -0.19 -0.04 7.75 7.81 2dkjB1 LEU 313 H -0.23 0.05 -0.14 -0.55 8.37 7.51 2dkjB1 LEU 313 HA -0.16 0.34 1.16 -0.75 4.35 4.94 2dkjB1 LEU 313 HB2 -0.22 0.07 0.07 -0.04 1.64 1.52 2dkjB1 LEU 313 HB3 -0.42 -0.05 -0.13 -0.04 1.64 1.00 2dkjB1 LEU 313 HG -0.36 -0.12 -0.10 -0.04 1.64 1.02 2dkjB1 LEU 313 HD13 -0.10 0.00 -0.62 -0.04 0.93 0.18 2dkjB1 LEU 313 HD23 -0.22 -0.01 -0.17 -0.04 0.89 0.44 2dkjB1 PHE 314 H -0.39 0.64 0.40 -0.55 8.34 8.44 2dkjB1 PHE 314 HA -0.10 0.09 0.51 -0.75 4.62 4.37 2dkjB1 PHE 314 HB2 -0.07 0.04 0.08 -0.04 3.15 3.16 2dkjB1 PHE 314 HB3 -0.08 0.11 -0.18 -0.04 3.06 2.87 2dkjB1 PHE 314 HD2 -0.05 0.01 -0.38 -0.04 7.28 6.82 2dkjB1 PHE 314 HE2 -0.06 -0.00 -0.20 -0.04 7.38 7.08 2dkjB1 PHE 314 HZ -0.07 0.01 -0.27 -0.04 7.32 6.96 2dkjB1 LEU 315 H 0.14 0.25 0.25 -0.55 8.37 8.46 2dkjB1 LEU 315 HA -0.03 0.28 1.16 -0.75 4.35 5.01 2dkjB1 LEU 315 HB2 0.04 -0.09 0.11 -0.04 1.64 1.66 2dkjB1 LEU 315 HB3 0.02 0.06 0.00 -0.04 1.64 1.68 2dkjB1 LEU 315 HG 0.00 -0.07 -0.09 -0.04 1.64 1.44 2dkjB1 LEU 315 HD13 0.03 0.09 0.01 -0.04 0.93 1.03 2dkjB1 LEU 315 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 2dkjB1 VAL 316 H 0.03 0.62 0.35 -0.55 8.24 8.70 2dkjB1 VAL 316 HA 0.13 0.33 1.05 -0.75 4.13 4.88 2dkjB1 VAL 316 HB 0.05 -0.11 0.11 -0.04 2.12 2.13 2dkjB1 VAL 316 HG13 0.15 0.01 -0.26 -0.04 0.97 0.84 2dkjB1 VAL 316 HG23 0.17 0.02 -0.22 -0.04 0.95 0.87 2dkjB1 ASP 317 H 0.08 0.71 0.27 -0.55 8.40 8.92 2dkjB1 ASP 317 HA 0.05 0.06 0.75 -0.75 4.63 4.74 2dkjB1 ASP 317 HB2 0.05 -0.02 0.06 -0.04 2.71 2.76 2dkjB1 ASP 317 HB3 0.05 0.05 0.22 -0.04 2.70 2.98 2dkjB1 LEU 318 H 0.06 0.62 0.45 -0.55 8.37 8.95 2dkjB1 LEU 318 HA 0.09 0.14 0.71 -0.75 4.35 4.54 2dkjB1 LEU 318 HB2 0.05 0.14 -0.07 -0.04 1.64 1.72 2dkjB1 LEU 318 HB3 0.07 -0.05 0.06 -0.04 1.64 1.68 2dkjB1 LEU 318 HG 0.08 0.01 -0.15 -0.04 1.64 1.55 2dkjB1 LEU 318 HD13 0.05 -0.02 -0.23 -0.04 0.93 0.69 2dkjB1 LEU 318 HD23 0.22 0.02 -0.15 -0.04 0.89 0.94 2dkjB1 ARG 319 H 0.04 0.07 -0.11 -0.55 8.46 7.90 2dkjB1 ARG 319 HA 0.02 0.05 0.44 -0.75 4.34 4.09 2dkjB1 ARG 319 HB2 0.02 0.05 0.11 -0.04 1.90 2.04 2dkjB1 ARG 319 HB3 0.01 0.01 0.03 -0.04 1.80 1.82 2dkjB1 ARG 319 HG2 0.02 -0.03 0.11 -0.04 1.67 1.74 2dkjB1 ARG 319 HG3 0.03 -0.01 0.16 -0.04 1.67 1.81 2dkjB1 ARG 319 HD2 0.02 0.02 0.05 -0.04 3.22 3.27 2dkjB1 ARG 319 HD3 0.03 -0.07 0.08 -0.04 3.22 3.22 2dkjB1 PRO 320 HA -0.01 0.06 0.45 -0.51 4.44 4.43 2dkjB1 PRO 320 HB2 -0.04 0.10 0.02 -0.04 2.28 2.33 2dkjB1 PRO 320 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2dkjB1 PRO 320 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 2dkjB1 PRO 320 HG3 -0.00 0.00 0.05 -0.04 2.03 2.03 2dkjB1 PRO 320 HD2 0.02 0.30 -0.06 -0.04 3.68 3.90 2dkjB1 PRO 320 HD3 0.02 -0.03 0.07 -0.04 3.65 3.66 2dkjB1 LYS 321 H -0.00 0.20 -0.45 -0.55 8.42 7.62 2dkjB1 LYS 321 HA -0.05 0.13 0.57 -0.75 4.32 4.22 2dkjB1 LYS 321 HB2 0.04 0.05 0.06 -0.04 1.87 1.97 2dkjB1 LYS 321 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 2dkjB1 LYS 321 HG2 -0.09 -0.07 -0.03 -0.04 1.46 1.23 2dkjB1 LYS 321 HG3 -0.06 -0.04 -0.04 -0.04 1.46 1.28 2dkjB1 LYS 321 HD2 -0.20 0.01 -0.03 -0.04 1.69 1.43 2dkjB1 LYS 321 HD3 -0.16 0.03 -0.10 -0.04 1.68 1.40 2dkjB1 LYS 321 HE2 -0.46 0.11 -0.19 -0.04 2.99 2.41 2dkjB1 LYS 321 HE3 -1.47 -0.06 -0.18 -0.04 2.99 1.24 2dkjB1 GLY 322 H 0.00 0.40 -0.33 -0.55 8.43 7.95 2dkjB1 GLY 322 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2dkjB1 GLY 322 HA3 0.00 0.04 0.43 -0.51 4.01 3.97 2dkjB1 LEU 323 H 0.03 0.40 -0.04 -0.55 8.37 8.20 2dkjB1 LEU 323 HA 0.02 0.11 0.81 -0.75 4.35 4.54 2dkjB1 LEU 323 HB2 0.05 -0.04 -0.09 -0.04 1.64 1.51 2dkjB1 LEU 323 HB3 0.04 -0.06 -0.05 -0.04 1.64 1.52 2dkjB1 LEU 323 HG 0.03 0.19 -0.52 -0.04 1.64 1.31 2dkjB1 LEU 323 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 2dkjB1 LEU 323 HD23 0.02 0.03 0.02 -0.04 0.89 0.93 2dkjB1 THR 324 H 0.02 0.10 0.12 -0.55 8.28 7.97 2dkjB1 THR 324 HA 0.02 0.19 0.71 -0.75 4.39 4.56 2dkjB1 THR 324 HB 0.01 0.16 0.13 -0.04 4.32 4.58 2dkjB1 THR 324 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 2dkjB1 GLY 325 H 0.01 0.61 -0.04 -0.55 8.43 8.47 2dkjB1 GLY 325 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 2dkjB1 GLY 325 HA3 0.01 0.11 0.36 -0.51 4.01 3.97 2dkjB1 LYS 326 H 0.01 0.36 -0.01 -0.55 8.42 8.22 2dkjB1 LYS 326 HA 0.00 0.03 0.44 -0.75 4.32 4.04 2dkjB1 LYS 326 HB2 0.00 0.17 0.22 -0.04 1.87 2.22 2dkjB1 LYS 326 HB3 0.01 -0.08 0.14 -0.04 1.79 1.81 2dkjB1 LYS 326 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.22 2dkjB1 LYS 326 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 2dkjB1 LYS 326 HD2 0.00 0.21 0.12 -0.04 1.69 1.97 2dkjB1 LYS 326 HD3 0.00 -0.05 0.02 -0.04 1.68 1.62 2dkjB1 LYS 326 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2dkjB1 LYS 326 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2dkjB1 GLU 327 H 0.01 0.06 -0.25 -0.55 8.60 7.87 2dkjB1 GLU 327 HA 0.01 0.06 0.40 -0.75 4.29 4.01 2dkjB1 GLU 327 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 2dkjB1 GLU 327 HB3 0.02 0.11 0.03 -0.04 1.99 2.10 2dkjB1 GLU 327 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 2dkjB1 GLU 327 HG3 0.01 -0.10 0.07 -0.04 2.34 2.28 2dkjB1 ALA 328 H 0.02 0.48 -0.27 -0.55 8.40 8.08 2dkjB1 ALA 328 HA 0.02 0.09 0.35 -0.75 4.34 4.05 2dkjB1 ALA 328 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 2dkjB1 GLU 329 H 0.00 0.59 -0.15 -0.55 8.60 8.49 2dkjB1 GLU 329 HA -0.01 -0.01 0.30 -0.75 4.29 3.82 2dkjB1 GLU 329 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.02 2dkjB1 GLU 329 HB3 -0.00 0.14 0.16 -0.04 1.99 2.24 2dkjB1 GLU 329 HG2 -0.00 0.03 -0.20 -0.04 2.34 2.13 2dkjB1 GLU 329 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.22 2dkjB1 GLU 330 H 0.00 0.48 -0.24 -0.55 8.60 8.29 2dkjB1 GLU 330 HA 0.00 0.00 0.45 -0.75 4.29 3.99 2dkjB1 GLU 330 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 2dkjB1 GLU 330 HB3 0.01 -0.04 0.02 -0.04 1.99 1.93 2dkjB1 GLU 330 HG2 0.00 -0.07 0.02 -0.04 2.34 2.26 2dkjB1 GLU 330 HG3 0.00 0.32 0.12 -0.04 2.34 2.74 2dkjB1 ARG 331 H 0.01 0.61 -0.04 -0.55 8.46 8.48 2dkjB1 ARG 331 HA 0.01 -0.01 0.43 -0.75 4.34 4.02 2dkjB1 ARG 331 HB2 0.01 0.03 0.11 -0.04 1.90 2.02 2dkjB1 ARG 331 HB3 0.02 0.13 -0.06 -0.04 1.80 1.84 2dkjB1 ARG 331 HG2 0.01 -0.08 0.07 -0.04 1.67 1.63 2dkjB1 ARG 331 HG3 0.01 0.11 0.09 -0.04 1.67 1.84 2dkjB1 ARG 331 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.13 2dkjB1 ARG 331 HD3 0.02 0.15 0.06 -0.04 3.22 3.41 2dkjB1 LEU 332 H 0.00 0.58 -0.18 -0.55 8.37 8.22 2dkjB1 LEU 332 HA 0.00 0.01 0.42 -0.75 4.35 4.03 2dkjB1 LEU 332 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 2dkjB1 LEU 332 HB3 -0.02 0.06 -0.02 -0.04 1.64 1.63 2dkjB1 LEU 332 HG -0.01 0.05 -0.04 -0.04 1.64 1.61 2dkjB1 LEU 332 HD13 -0.04 -0.04 -0.19 -0.04 0.93 0.62 2dkjB1 LEU 332 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2dkjB1 ASP 333 H -0.00 0.53 -0.07 -0.55 8.40 8.31 2dkjB1 ASP 333 HA 0.00 -0.00 0.26 -0.75 4.63 4.13 2dkjB1 ASP 333 HB2 0.00 0.17 0.20 -0.04 2.71 3.03 2dkjB1 ASP 333 HB3 0.00 0.05 0.09 -0.04 2.70 2.81 2dkjB1 ALA 334 H 0.01 0.46 -0.45 -0.55 8.40 7.88 2dkjB1 ALA 334 HA 0.01 -0.03 0.38 -0.75 4.34 3.95 2dkjB1 ALA 334 HB3 0.01 0.05 0.12 -0.04 1.41 1.56 2dkjB1 VAL 335 H 0.01 0.49 -0.40 -0.55 8.24 7.79 2dkjB1 VAL 335 HA 0.02 0.13 0.97 -0.75 4.13 4.49 2dkjB1 VAL 335 HB 0.02 -0.05 0.05 -0.04 2.12 2.10 2dkjB1 VAL 335 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2dkjB1 VAL 335 HG23 0.01 0.04 -0.01 -0.04 0.95 0.95 2dkjB1 GLY 336 H 0.01 0.45 -0.24 -0.55 8.43 8.11 2dkjB1 GLY 336 HA2 0.02 0.01 0.28 -0.51 4.01 3.80 2dkjB1 GLY 336 HA3 0.02 0.17 0.58 -0.51 4.01 4.27 2dkjB1 ILE 337 H 0.01 0.55 -0.14 -0.55 8.25 8.12 2dkjB1 ILE 337 HA -0.01 0.21 0.92 -0.75 4.18 4.55 2dkjB1 ILE 337 HB -0.01 -0.04 0.06 -0.04 1.89 1.85 2dkjB1 ILE 337 HG12 -0.01 0.01 -0.10 -0.04 1.49 1.35 2dkjB1 ILE 337 HG13 0.00 0.06 -0.26 -0.04 1.21 0.97 2dkjB1 ILE 337 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.66 2dkjB1 ILE 337 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 2dkjB1 THR 338 H -0.01 0.57 0.22 -0.55 8.28 8.51 2dkjB1 THR 338 HA -0.01 0.19 0.97 -0.75 4.39 4.79 2dkjB1 THR 338 HB -0.01 0.00 0.00 -0.04 4.32 4.28 2dkjB1 THR 338 HG23 0.01 0.03 -0.18 -0.04 1.22 1.04 2dkjB1 VAL 339 H -0.02 0.29 0.20 -0.55 8.24 8.16 2dkjB1 VAL 339 HA -0.05 0.09 0.52 -0.75 4.13 3.94 2dkjB1 VAL 339 HB -0.07 0.13 0.17 -0.04 2.12 2.31 2dkjB1 VAL 339 HG13 -0.07 0.01 -0.34 -0.04 0.97 0.52 2dkjB1 VAL 339 HG23 -0.03 -0.00 -0.22 -0.04 0.95 0.66 2dkjB1 ASN 340 H -0.04 0.41 0.28 -0.55 8.53 8.63 2dkjB1 ASN 340 HA -0.01 0.13 0.70 -0.75 4.76 4.83 2dkjB1 ASN 340 HB2 -0.01 0.04 0.14 -0.04 2.88 3.01 2dkjB1 ASN 340 HB3 -0.01 0.02 -0.01 -0.04 2.79 2.75 2dkjB1 ASN 340 HD21 -0.01 -0.10 -0.05 -0.04 7.03 6.83 2dkjB1 ASN 340 HD22 -0.01 0.57 -0.18 -0.04 7.74 8.08 2dkjB1 LYS 341 H -0.01 0.10 0.13 -0.55 8.42 8.08 2dkjB1 LYS 341 HA -0.01 0.19 0.65 -0.75 4.32 4.40 2dkjB1 LYS 341 HB2 -0.00 -0.00 -0.02 -0.04 1.87 1.81 2dkjB1 LYS 341 HB3 -0.00 0.04 -0.19 -0.04 1.79 1.59 2dkjB1 LYS 341 HG2 -0.01 -0.09 0.02 -0.04 1.46 1.35 2dkjB1 LYS 341 HG3 -0.01 -0.02 -0.32 -0.04 1.46 1.08 2dkjB1 LYS 341 HD2 -0.00 0.12 -0.22 -0.04 1.69 1.55 2dkjB1 LYS 341 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 2dkjB1 LYS 341 HE2 -0.01 0.17 -0.10 -0.04 2.99 3.01 2dkjB1 LYS 341 HE3 -0.00 0.15 -0.08 -0.04 2.99 3.01 2dkjB1 ASN 342 H -0.00 0.64 0.16 -0.55 8.53 8.78 2dkjB1 ASN 342 HA -0.01 0.04 0.54 -0.75 4.76 4.58 2dkjB1 ASN 342 HB2 -0.02 0.06 -0.43 -0.04 2.88 2.45 2dkjB1 ASN 342 HB3 -0.01 -0.02 -0.31 -0.04 2.79 2.40 2dkjB1 ASN 342 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 2dkjB1 ASN 342 HD22 -0.01 -0.44 0.21 -0.04 7.74 7.46 2dkjB1 ALA 343 H -0.01 0.13 0.07 -0.55 8.40 8.04 2dkjB1 ALA 343 HA 0.01 -0.15 0.54 -0.75 4.34 3.98 2dkjB1 ALA 343 HB3 -0.01 0.03 0.07 -0.04 1.41 1.47 2dkjB1 ILE 344 H 0.03 -0.01 0.21 -0.55 8.25 7.93 2dkjB1 ILE 344 HA 0.05 0.25 0.79 -0.75 4.18 4.51 2dkjB1 ILE 344 HB 0.06 0.10 0.03 -0.04 1.89 2.05 2dkjB1 ILE 344 HG12 0.04 -0.24 0.11 -0.04 1.49 1.36 2dkjB1 ILE 344 HG13 0.07 0.15 -0.36 -0.04 1.21 1.03 2dkjB1 ILE 344 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.75 2dkjB1 ILE 344 HD13 0.05 0.02 0.00 -0.04 0.88 0.91 2dkjB1 PRO 345 HA 0.04 -0.03 0.36 -0.51 4.44 4.30 2dkjB1 PRO 345 HB2 0.27 0.05 0.06 -0.04 2.28 2.62 2dkjB1 PRO 345 HB3 0.30 -0.03 0.01 -0.04 2.02 2.26 2dkjB1 PRO 345 HG2 0.12 0.04 0.09 -0.04 2.03 2.25 2dkjB1 PRO 345 HG3 0.11 0.09 0.10 -0.04 2.03 2.29 2dkjB1 PRO 345 HD2 0.09 0.07 0.17 -0.04 3.68 3.96 2dkjB1 PRO 345 HD3 0.07 0.19 0.20 -0.04 3.65 4.07 2dkjB1 PHE 346 H -0.23 0.03 0.13 -0.55 8.34 7.72 2dkjB1 PHE 346 HA 0.01 -0.02 0.30 -0.75 4.62 4.16 2dkjB1 PHE 346 HB2 0.01 0.23 0.03 -0.04 3.15 3.38 2dkjB1 PHE 346 HB3 0.01 -0.01 0.16 -0.04 3.06 3.18 2dkjB1 PHE 346 HD2 0.02 -0.01 -0.26 -0.04 7.28 6.99 2dkjB1 PHE 346 HE2 0.02 0.03 -0.14 -0.04 7.38 7.25 2dkjB1 PHE 346 HZ 0.02 0.04 0.04 -0.04 7.32 7.38 2dkjB1 ASP 347 H 0.03 0.13 -0.04 -0.55 8.40 7.98 2dkjB1 ASP 347 HA 0.06 0.10 0.44 -0.75 4.63 4.48 2dkjB1 ASP 347 HB2 0.03 0.24 0.27 -0.04 2.71 3.21 2dkjB1 ASP 347 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 2dkjB1 PRO 348 HA 0.03 0.11 0.51 -0.51 4.44 4.58 2dkjB1 PRO 348 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 2dkjB1 PRO 348 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 2dkjB1 PRO 348 HG2 0.03 -0.07 0.10 -0.04 2.03 2.04 2dkjB1 PRO 348 HG3 0.03 0.07 0.10 -0.04 2.03 2.18 2dkjB1 PRO 348 HD2 0.04 -0.03 0.27 -0.04 3.68 3.92 2dkjB1 PRO 348 HD3 0.06 0.33 0.28 -0.04 3.65 4.28 2dkjB1 LYS 349 H 0.02 0.01 -0.08 -0.55 8.42 7.82 2dkjB1 LYS 349 HA 0.01 0.18 0.53 -0.75 4.32 4.28 2dkjB1 PRO 350 HA -0.00 0.21 0.50 -0.51 4.44 4.64 2dkjB1 PRO 350 HB2 -0.00 -0.07 0.06 -0.04 2.28 2.22 2dkjB1 PRO 350 HB3 -0.00 0.12 0.12 -0.04 2.02 2.23 2dkjB1 PRO 350 HG2 0.00 -0.12 0.06 -0.04 2.03 1.93 2dkjB1 PRO 350 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 2dkjB1 PRO 350 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 2dkjB1 PRO 350 HD3 0.01 0.25 0.20 -0.04 3.65 4.07 2dkjB1 PRO 351 HA -0.01 0.05 0.34 -0.51 4.44 4.31 2dkjB1 PRO 351 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 2dkjB1 PRO 351 HB3 -0.02 0.03 0.04 -0.04 2.02 2.02 2dkjB1 PRO 351 HG2 -0.02 0.05 0.07 -0.04 2.03 2.08 2dkjB1 PRO 351 HG3 -0.02 0.04 0.07 -0.04 2.03 2.09 2dkjB1 PRO 351 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 2dkjB1 PRO 351 HD3 -0.01 0.22 0.22 -0.04 3.65 4.04 2dkjB1 ARG 352 H -0.01 0.09 -0.35 -0.55 8.46 7.64 2dkjB1 ARG 352 HA -0.01 0.10 0.38 -0.75 4.34 4.06 2dkjB1 VAL 353 H -0.00 0.48 -0.46 -0.55 8.24 7.71 2dkjB1 VAL 353 HA 0.00 0.15 0.98 -0.75 4.13 4.51 2dkjB1 VAL 353 HB 0.00 -0.02 0.12 -0.04 2.12 2.19 2dkjB1 VAL 353 HG13 0.01 0.04 -0.04 -0.04 0.97 0.94 2dkjB1 VAL 353 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 2dkjB1 THR 354 H 0.00 0.50 -0.01 -0.55 8.28 8.22 2dkjB1 THR 354 HA 0.01 0.09 0.22 -0.75 4.39 3.94 2dkjB1 THR 354 HB 0.01 -0.01 -0.23 -0.04 4.32 4.04 2dkjB1 THR 354 HG23 -0.00 -0.01 -0.42 -0.04 1.22 0.75 2dkjB1 SER 355 H 0.02 0.14 0.21 -0.55 8.46 8.28 2dkjB1 SER 355 HA 0.02 0.21 1.00 -0.75 4.49 4.97 2dkjB1 SER 355 HB2 0.03 0.00 0.16 -0.04 3.95 4.11 2dkjB1 SER 355 HB3 0.03 -0.01 0.26 -0.04 3.93 4.17 2dkjB1 GLY 356 H 0.02 0.14 0.14 -0.55 8.43 8.18 2dkjB1 GLY 356 HA2 0.03 0.12 0.78 -0.51 4.01 4.43 2dkjB1 GLY 356 HA3 0.03 0.15 0.49 -0.51 4.01 4.17 2dkjB1 ILE 357 H 0.01 0.44 0.38 -0.55 8.25 8.53 2dkjB1 ILE 357 HA -0.02 0.11 0.98 -0.75 4.18 4.49 2dkjB1 ILE 357 HB -0.05 0.07 -0.02 -0.04 1.89 1.84 2dkjB1 ILE 357 HG12 -0.00 -0.03 0.01 -0.04 1.49 1.43 2dkjB1 ILE 357 HG13 -0.05 -0.04 -0.16 -0.04 1.21 0.92 2dkjB1 ILE 357 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 2dkjB1 ILE 357 HD13 -0.06 0.02 -0.18 -0.04 0.88 0.63 2dkjB1 ARG 358 H -0.07 0.57 0.29 -0.55 8.46 8.70 2dkjB1 ARG 358 HA -0.15 0.26 1.11 -0.75 4.34 4.80 2dkjB1 ARG 358 HB2 -0.06 -0.02 -0.02 -0.04 1.90 1.76 2dkjB1 ARG 358 HB3 -0.06 -0.05 0.13 -0.04 1.80 1.77 2dkjB1 ARG 358 HG2 -0.14 -0.00 -0.16 -0.04 1.67 1.32 2dkjB1 ARG 358 HG3 -0.12 0.06 -0.01 -0.04 1.67 1.55 2dkjB1 ARG 358 HD2 -0.10 0.03 -0.02 -0.04 3.22 3.09 2dkjB1 ARG 358 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.11 2dkjB1 ILE 359 H -0.51 0.67 0.40 -0.55 8.25 8.26 2dkjB1 ILE 359 HA -0.25 0.32 1.03 -0.75 4.18 4.53 2dkjB1 ILE 359 HB -1.44 -0.02 0.02 -0.04 1.89 0.40 2dkjB1 ILE 359 HG12 -0.19 0.06 -0.08 -0.04 1.49 1.24 2dkjB1 ILE 359 HG13 -0.26 -0.12 -0.50 -0.04 1.21 0.28 2dkjB1 ILE 359 HG23 -0.26 0.01 -0.18 -0.04 0.93 0.45 2dkjB1 ILE 359 HD13 -0.07 0.00 -0.17 -0.04 0.88 0.60 2dkjB1 GLY 360 H -0.15 0.71 0.27 -0.55 8.43 8.71 2dkjB1 GLY 360 HA2 -0.11 0.31 1.05 -0.51 4.01 4.75 2dkjB1 GLY 360 HA3 -0.02 -0.12 0.33 -0.51 4.01 3.69 2dkjB1 THR 361 H 0.06 0.50 0.28 -0.55 8.28 8.58 2dkjB1 THR 361 HA -0.00 0.19 0.91 -0.75 4.39 4.74 2dkjB1 THR 361 HB 0.04 -0.04 0.09 -0.04 4.32 4.36 2dkjB1 THR 361 HG23 0.06 -0.01 -0.32 -0.04 1.22 0.91 2dkjB1 PRO 362 HA 0.09 0.06 0.44 -0.51 4.44 4.52 2dkjB1 PRO 362 HB2 0.07 0.26 0.06 -0.04 2.28 2.63 2dkjB1 PRO 362 HB3 0.13 0.02 0.03 -0.04 2.02 2.15 2dkjB1 PRO 362 HG2 0.17 0.12 0.07 -0.04 2.03 2.35 2dkjB1 PRO 362 HG3 0.10 -0.04 0.09 -0.04 2.03 2.14 2dkjB1 PRO 362 HD2 0.12 0.15 -0.08 -0.04 3.68 3.83 2dkjB1 PRO 362 HD3 0.18 0.03 0.23 -0.04 3.65 4.05 2dkjB1 ALA 363 H 0.02 0.23 -0.21 -0.55 8.40 7.89 2dkjB1 ALA 363 HA 0.04 -0.04 0.43 -0.75 4.34 4.02 2dkjB1 ALA 363 HB3 -0.22 0.08 -0.11 -0.04 1.41 1.13 2dkjB1 ILE 364 H 0.04 0.18 -0.08 -0.55 8.25 7.84 2dkjB1 ILE 364 HA 0.18 0.15 0.45 -0.75 4.18 4.21 2dkjB1 ILE 364 HB -0.77 0.00 0.02 -0.04 1.89 1.11 2dkjB1 ILE 364 HG12 -0.08 -0.01 0.07 -0.04 1.49 1.43 2dkjB1 ILE 364 HG13 -0.04 0.08 -0.13 -0.04 1.21 1.09 2dkjB1 ILE 364 HG23 -0.26 0.06 -0.01 -0.04 0.93 0.69 2dkjB1 ILE 364 HD13 -0.30 -0.02 -0.11 -0.04 0.88 0.41 2dkjB1 THR 365 H 0.15 0.45 -0.31 -0.55 8.28 8.01 2dkjB1 THR 365 HA 0.21 0.14 0.43 -0.75 4.39 4.42 2dkjB1 THR 365 HB 0.20 0.07 0.07 -0.04 4.32 4.63 2dkjB1 THR 365 HG23 0.08 0.00 -0.11 -0.04 1.22 1.15 2dkjB1 THR 366 H 0.32 0.40 -0.17 -0.55 8.28 8.29 2dkjB1 THR 366 HA 0.09 -0.01 0.44 -0.75 4.39 4.16 2dkjB1 THR 366 HB 0.33 0.17 0.23 -0.04 4.32 5.00 2dkjB1 THR 366 HG23 0.09 0.00 0.00 -0.04 1.22 1.28 2dkjB1 ARG 367 H 0.26 0.24 -0.39 -0.55 8.46 8.02 2dkjB1 ARG 367 HA 0.08 0.09 0.52 -0.75 4.34 4.28 2dkjB1 ARG 367 HB2 0.30 -0.02 0.13 -0.04 1.90 2.26 2dkjB1 ARG 367 HB3 0.14 0.17 0.16 -0.04 1.80 2.23 2dkjB1 ARG 367 HG2 -0.20 -0.03 0.08 -0.04 1.67 1.48 2dkjB1 ARG 367 HG3 0.22 0.03 0.06 -0.04 1.67 1.94 2dkjB1 ARG 367 HD2 -0.35 -0.10 0.02 -0.04 3.22 2.75 2dkjB1 ARG 367 HD3 0.19 -0.12 0.05 -0.04 3.22 3.30 2dkjB1 GLY 368 H 0.19 0.40 -0.56 -0.55 8.43 7.92 2dkjB1 GLY 368 HA2 0.13 -0.04 0.25 -0.51 4.01 3.84 2dkjB1 GLY 368 HA3 0.15 0.13 0.73 -0.51 4.01 4.51 2dkjB1 PHE 369 H 0.30 0.45 0.02 -0.55 8.34 8.55 2dkjB1 PHE 369 HA 0.03 0.02 0.47 -0.75 4.62 4.39 2dkjB1 PHE 369 HB2 -0.05 0.04 -0.22 -0.04 3.15 2.89 2dkjB1 PHE 369 HB3 -0.04 -0.07 -0.16 -0.04 3.06 2.74 2dkjB1 PHE 369 HD2 -0.17 0.06 -0.02 -0.04 7.28 7.11 2dkjB1 PHE 369 HE2 -0.15 0.04 -0.04 -0.04 7.38 7.19 2dkjB1 PHE 369 HZ -0.08 0.05 -0.22 -0.04 7.32 7.02 2dkjB1 THR 370 H 0.16 0.08 0.19 -0.55 8.28 8.16 2dkjB1 THR 370 HA 0.10 0.29 0.86 -0.75 4.39 4.89 2dkjB1 THR 370 HB 0.06 -0.02 0.13 -0.04 4.32 4.45 2dkjB1 THR 370 HG23 0.07 0.08 -0.06 -0.04 1.22 1.26 2dkjB1 PRO 371 HA 0.05 0.09 0.40 -0.51 4.44 4.47 2dkjB1 PRO 371 HB2 0.03 0.01 0.05 -0.04 2.28 2.32 2dkjB1 PRO 371 HB3 0.02 0.08 0.02 -0.04 2.02 2.10 2dkjB1 PRO 371 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 2dkjB1 PRO 371 HG3 0.03 0.06 -0.08 -0.04 2.03 2.00 2dkjB1 PRO 371 HD2 0.04 0.09 0.20 -0.04 3.68 3.98 2dkjB1 PRO 371 HD3 0.05 0.24 0.22 -0.04 3.65 4.12 2dkjB1 GLU 372 H 0.05 0.14 -0.23 -0.55 8.60 8.01 2dkjB1 GLU 372 HA 0.04 0.10 0.40 -0.75 4.29 4.07 2dkjB1 GLU 372 HB2 0.04 0.02 -0.00 -0.04 2.09 2.11 2dkjB1 GLU 372 HB3 0.03 0.03 0.08 -0.04 1.99 2.09 2dkjB1 GLU 372 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 2dkjB1 GLU 372 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 2dkjB1 GLU 373 H 0.10 0.46 -0.45 -0.55 8.60 8.17 2dkjB1 GLU 373 HA 0.10 0.14 0.78 -0.75 4.29 4.55 2dkjB1 GLU 373 HB2 0.27 0.11 0.06 -0.04 2.09 2.49 2dkjB1 GLU 373 HB3 0.25 -0.00 0.10 -0.04 1.99 2.30 2dkjB1 GLU 373 HG2 0.08 0.03 -0.05 -0.04 2.34 2.35 2dkjB1 GLU 373 HG3 0.10 -0.12 -0.01 -0.04 2.34 2.27 2dkjB1 MET 374 H 0.08 0.44 -0.18 -0.55 8.47 8.26 2dkjB1 MET 374 HA 0.06 -0.00 0.39 -0.75 4.52 4.21 2dkjB1 MET 374 HB2 0.03 0.18 0.04 -0.04 2.15 2.36 2dkjB1 MET 374 HB3 0.02 -0.07 -0.09 -0.04 2.03 1.85 2dkjB1 MET 374 HG2 0.06 0.03 0.06 -0.04 2.63 2.75 2dkjB1 MET 374 HG3 0.03 0.05 0.08 -0.04 2.56 2.68 2dkjB1 MET 374 HE3 0.10 -0.02 -0.26 -0.04 2.10 1.88 2dkjB1 PRO 375 HA 0.02 0.07 0.41 -0.51 4.44 4.43 2dkjB1 PRO 375 HB2 0.03 0.04 -0.02 -0.04 2.28 2.30 2dkjB1 PRO 375 HB3 0.02 0.02 0.04 -0.04 2.02 2.07 2dkjB1 PRO 375 HG2 0.03 0.07 0.03 -0.04 2.03 2.11 2dkjB1 PRO 375 HG3 0.02 0.02 -0.01 -0.04 2.03 2.02 2dkjB1 PRO 375 HD2 0.05 0.30 -0.42 -0.04 3.68 3.57 2dkjB1 PRO 375 HD3 0.04 0.21 -0.00 -0.04 3.65 3.86 2dkjB1 LEU 376 H 0.07 0.33 -0.35 -0.55 8.37 7.87 2dkjB1 LEU 376 HA 0.05 0.05 0.50 -0.75 4.35 4.19 2dkjB1 LEU 376 HB2 0.11 0.20 0.15 -0.04 1.64 2.05 2dkjB1 LEU 376 HB3 0.09 0.00 -0.02 -0.04 1.64 1.67 2dkjB1 LEU 376 HG 0.05 -0.03 0.01 -0.04 1.64 1.63 2dkjB1 LEU 376 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 2dkjB1 LEU 376 HD23 0.07 0.01 0.02 -0.04 0.89 0.94 2dkjB1 VAL 377 H 0.07 0.40 -0.07 -0.55 8.24 8.09 2dkjB1 VAL 377 HA 0.03 0.06 0.39 -0.75 4.13 3.85 2dkjB1 VAL 377 HB 0.01 0.05 0.10 -0.04 2.12 2.24 2dkjB1 VAL 377 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 2dkjB1 VAL 377 HG23 -0.03 0.05 -0.05 -0.04 0.95 0.88 2dkjB1 ALA 378 H 0.02 0.65 -0.21 -0.55 8.40 8.32 2dkjB1 ALA 378 HA -0.01 -0.01 0.32 -0.75 4.34 3.88 2dkjB1 ALA 378 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 2dkjB1 GLU 379 H 0.03 0.39 -0.34 -0.55 8.60 8.13 2dkjB1 GLU 379 HA 0.04 0.02 0.40 -0.75 4.29 4.00 2dkjB1 GLU 379 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 2dkjB1 GLU 379 HB3 0.04 0.14 0.16 -0.04 1.99 2.29 2dkjB1 GLU 379 HG2 0.03 -0.04 -0.22 -0.04 2.34 2.07 2dkjB1 GLU 379 HG3 0.03 -0.03 0.02 -0.04 2.34 2.33 2dkjB1 LEU 380 H 0.03 0.52 -0.17 -0.55 8.37 8.21 2dkjB1 LEU 380 HA 0.03 -0.01 0.40 -0.75 4.35 4.01 2dkjB1 LEU 380 HB2 0.02 0.11 0.12 -0.04 1.64 1.84 2dkjB1 LEU 380 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 2dkjB1 LEU 380 HG 0.04 0.18 0.06 -0.04 1.64 1.88 2dkjB1 LEU 380 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 2dkjB1 LEU 380 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.81 2dkjB1 ILE 381 H -0.01 0.55 -0.20 -0.55 8.25 8.04 2dkjB1 ILE 381 HA -0.03 0.01 0.35 -0.75 4.18 3.76 2dkjB1 ILE 381 HB -0.08 0.12 0.10 -0.04 1.89 2.00 2dkjB1 ILE 381 HG12 -0.05 -0.06 -0.06 -0.04 1.49 1.27 2dkjB1 ILE 381 HG13 -0.03 0.18 0.01 -0.04 1.21 1.32 2dkjB1 ILE 381 HG23 -0.16 -0.02 -0.22 -0.04 0.93 0.49 2dkjB1 ILE 381 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.61 2dkjB1 ASP 382 H -0.00 0.64 -0.13 -0.55 8.40 8.35 2dkjB1 ASP 382 HA 0.14 -0.01 0.36 -0.75 4.63 4.36 2dkjB1 ASP 382 HB2 0.11 0.09 0.12 -0.04 2.71 3.00 2dkjB1 ASP 382 HB3 0.08 0.08 0.16 -0.04 2.70 2.98 2dkjB1 ARG 383 H 0.04 0.67 -0.12 -0.55 8.46 8.50 2dkjB1 ARG 383 HA 0.05 -0.02 0.42 -0.75 4.34 4.03 2dkjB1 ARG 383 HB2 0.03 0.11 0.13 -0.04 1.90 2.13 2dkjB1 ARG 383 HB3 0.03 -0.07 0.01 -0.04 1.80 1.72 2dkjB1 ARG 383 HG2 0.03 -0.07 0.02 -0.04 1.67 1.61 2dkjB1 ARG 383 HG3 0.04 0.14 0.09 -0.04 1.67 1.89 2dkjB1 ARG 383 HD2 0.03 -0.05 -0.06 -0.04 3.22 3.10 2dkjB1 ARG 383 HD3 0.03 0.03 -0.17 -0.04 3.22 3.07 2dkjB1 ALA 384 H 0.02 0.56 -0.26 -0.55 8.40 8.18 2dkjB1 ALA 384 HA 0.02 0.06 0.29 -0.75 4.34 3.95 2dkjB1 ALA 384 HB3 0.01 0.04 -0.00 -0.04 1.41 1.41 2dkjB1 LEU 385 H 0.05 0.47 -0.23 -0.55 8.37 8.11 2dkjB1 LEU 385 HA 0.04 0.02 0.48 -0.75 4.35 4.14 2dkjB1 LEU 385 HB2 0.16 0.11 0.07 -0.04 1.64 1.93 2dkjB1 LEU 385 HB3 0.12 -0.06 -0.02 -0.04 1.64 1.64 2dkjB1 LEU 385 HG 0.01 0.20 -0.01 -0.04 1.64 1.79 2dkjB1 LEU 385 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 2dkjB1 LEU 385 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 2dkjB1 LEU 386 H 0.07 0.45 -0.09 -0.55 8.37 8.26 2dkjB1 LEU 386 HA 0.04 0.11 0.66 -0.75 4.35 4.40 2dkjB1 LEU 386 HB2 0.05 -0.01 0.13 -0.04 1.64 1.77 2dkjB1 LEU 386 HB3 0.03 -0.07 -0.00 -0.04 1.64 1.56 2dkjB1 LEU 386 HG 0.12 0.12 0.04 -0.04 1.64 1.88 2dkjB1 LEU 386 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.85 2dkjB1 LEU 386 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2dkjB1 GLU 387 H 0.03 0.67 0.14 -0.55 8.60 8.90 2dkjB1 GLU 387 HA 0.02 0.09 0.79 -0.75 4.29 4.43 2dkjB1 GLU 387 HB2 0.02 0.16 0.08 -0.04 2.09 2.32 2dkjB1 GLU 387 HB3 0.02 -0.09 0.07 -0.04 1.99 1.94 2dkjB1 GLU 387 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 2dkjB1 GLU 387 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 2dkjB1 GLY 388 H 0.03 0.21 -0.18 -0.55 8.43 7.93 2dkjB1 GLY 388 HA2 0.02 0.11 0.35 -0.51 4.01 3.98 2dkjB1 GLY 388 HA3 0.02 0.06 0.60 -0.51 4.01 4.18 2dkjB1 PRO 389 HA 0.01 0.04 0.43 -0.51 4.44 4.41 2dkjB1 PRO 389 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.19 2dkjB1 PRO 389 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 2dkjB1 PRO 389 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 2dkjB1 PRO 389 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 2dkjB1 PRO 389 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 2dkjB1 PRO 389 HD3 0.01 0.13 0.21 -0.04 3.65 3.97 2dkjB1 SER 390 H 0.01 0.23 0.13 -0.55 8.46 8.29 2dkjB1 SER 390 HA 0.01 0.07 0.49 -0.75 4.49 4.31 2dkjB1 SER 390 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 2dkjB1 SER 390 HB3 0.01 0.39 -0.11 -0.04 3.93 4.18 2dkjB1 GLU 391 H 0.01 0.23 0.16 -0.55 8.60 8.45 2dkjB1 GLU 391 HA 0.01 0.12 0.41 -0.75 4.29 4.08 2dkjB1 GLU 391 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 2dkjB1 GLU 391 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 2dkjB1 GLU 391 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2dkjB1 GLU 391 HG3 0.01 0.00 -0.15 -0.04 2.34 2.17 2dkjB1 ALA 392 H 0.01 0.07 -0.27 -0.55 8.40 7.66 2dkjB1 ALA 392 HA 0.02 0.08 0.41 -0.75 4.34 4.09 2dkjB1 ALA 392 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2dkjB1 LEU 393 H 0.02 0.13 -0.12 -0.55 8.37 7.85 2dkjB1 LEU 393 HA 0.02 0.04 0.45 -0.75 4.35 4.10 2dkjB1 LEU 393 HB2 0.02 -0.01 0.06 -0.04 1.64 1.68 2dkjB1 LEU 393 HB3 0.02 0.05 0.15 -0.04 1.64 1.81 2dkjB1 LEU 393 HG 0.02 0.03 -0.15 -0.04 1.64 1.50 2dkjB1 LEU 393 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 2dkjB1 LEU 393 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 2dkjB1 ARG 394 H 0.02 0.54 -0.06 -0.55 8.46 8.41 2dkjB1 ARG 394 HA 0.02 0.20 0.48 -0.75 4.34 4.29 2dkjB1 ARG 394 HB2 0.02 -0.02 0.10 -0.04 1.90 1.96 2dkjB1 ARG 394 HB3 0.02 0.02 0.17 -0.04 1.80 1.96 2dkjB1 ARG 394 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.56 2dkjB1 ARG 394 HG3 0.02 -0.01 -0.16 -0.04 1.67 1.48 2dkjB1 ARG 394 HD2 0.02 0.20 -0.11 -0.04 3.22 3.30 2dkjB1 ARG 394 HD3 0.02 0.13 0.02 -0.04 3.22 3.35 2dkjB1 GLU 395 H 0.02 0.53 -0.18 -0.55 8.60 8.42 2dkjB1 GLU 395 HA 0.02 0.04 0.51 -0.75 4.29 4.11 2dkjB1 GLU 395 HB2 0.02 0.13 0.18 -0.04 2.09 2.38 2dkjB1 GLU 395 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 2dkjB1 GLU 395 HG2 0.02 0.21 0.12 -0.04 2.34 2.64 2dkjB1 GLU 395 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 2dkjB1 GLU 396 H 0.03 0.40 -0.15 -0.55 8.60 8.32 2dkjB1 GLU 396 HA 0.03 -0.00 0.47 -0.75 4.29 4.04 2dkjB1 GLU 396 HB2 0.03 0.15 0.17 -0.04 2.09 2.40 2dkjB1 GLU 396 HB3 0.04 -0.04 0.04 -0.04 1.99 1.98 2dkjB1 GLU 396 HG2 0.03 -0.06 0.03 -0.04 2.34 2.30 2dkjB1 GLU 396 HG3 0.02 0.23 0.11 -0.04 2.34 2.66 2dkjB1 VAL 397 H 0.04 0.47 -0.17 -0.55 8.24 8.02 2dkjB1 VAL 397 HA 0.06 -0.03 0.44 -0.75 4.13 3.85 2dkjB1 VAL 397 HB 0.03 0.22 0.25 -0.04 2.12 2.59 2dkjB1 VAL 397 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 2dkjB1 VAL 397 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 2dkjB1 ARG 398 H 0.04 0.46 -0.06 -0.55 8.46 8.35 2dkjB1 ARG 398 HA 0.05 0.30 0.45 -0.75 4.34 4.38 2dkjB1 ARG 398 HB2 0.03 0.10 0.20 -0.04 1.90 2.19 2dkjB1 ARG 398 HB3 0.03 0.01 0.19 -0.04 1.80 2.00 2dkjB1 ARG 398 HG2 0.03 -0.04 -0.05 -0.04 1.67 1.57 2dkjB1 ARG 398 HG3 0.03 0.04 0.11 -0.04 1.67 1.81 2dkjB1 ARG 398 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.14 2dkjB1 ARG 398 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 2dkjB1 ARG 399 H 0.04 0.56 -0.16 -0.55 8.46 8.35 2dkjB1 ARG 399 HA 0.03 -0.00 0.40 -0.75 4.34 4.02 2dkjB1 LEU 400 H 0.09 0.48 -0.16 -0.55 8.37 8.23 2dkjB1 LEU 400 HA 0.11 -0.03 0.38 -0.75 4.35 4.06 2dkjB1 LEU 400 HB2 0.13 -0.01 0.11 -0.04 1.64 1.83 2dkjB1 LEU 400 HB3 0.18 0.12 0.10 -0.04 1.64 2.00 2dkjB1 LEU 400 HG 0.50 0.05 -0.18 -0.04 1.64 1.97 2dkjB1 LEU 400 HD13 0.18 -0.02 0.02 -0.04 0.93 1.07 2dkjB1 LEU 400 HD23 0.23 -0.03 -0.09 -0.04 0.89 0.96 2dkjB1 ALA 401 H 0.14 0.55 -0.25 -0.55 8.40 8.29 2dkjB1 ALA 401 HA 0.32 -0.04 0.40 -0.75 4.34 4.27 2dkjB1 ALA 401 HB3 0.11 0.04 -0.08 -0.04 1.41 1.43 2dkjB1 LEU 402 H 0.07 0.60 0.00 -0.55 8.37 8.50 2dkjB1 LEU 402 HA 0.03 0.14 0.44 -0.75 4.35 4.20 2dkjB1 LEU 402 HB2 0.03 0.04 0.12 -0.04 1.64 1.78 2dkjB1 LEU 402 HB3 0.01 -0.14 0.05 -0.04 1.64 1.52 2dkjB1 LEU 402 HG 0.03 0.17 0.07 -0.04 1.64 1.88 2dkjB1 LEU 402 HD13 0.02 -0.06 -0.05 -0.04 0.93 0.79 2dkjB1 LEU 402 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2dkjB1 ALA 403 H 0.05 0.33 -0.61 -0.55 8.40 7.63 2dkjB1 ALA 403 HA -0.10 -0.08 0.45 -0.75 4.34 3.86 2dkjB1 ALA 403 HB3 -0.13 0.01 0.10 -0.04 1.41 1.36 2dkjB1 HIS 404 H 0.07 0.55 -0.48 -0.55 8.41 8.00 2dkjB1 HIS 404 HA -0.11 0.07 0.98 -0.75 4.63 4.82 2dkjB1 HIS 404 HB2 -0.01 0.10 0.22 -0.04 3.26 3.53 2dkjB1 HIS 404 HB3 -0.08 0.32 0.13 -0.04 3.20 3.53 2dkjB1 HIS 404 HD2 -0.30 0.09 -0.21 -0.04 6.97 6.50 2dkjB1 HIS 404 HE1 -0.68 -0.14 -0.05 -0.04 7.75 6.84 2dkjB1 PRO 405 HA -0.02 0.04 0.46 -0.51 4.44 4.41 2dkjB1 PRO 405 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.27 2dkjB1 PRO 405 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.03 2dkjB1 PRO 405 HG2 0.01 0.07 -0.05 -0.04 2.03 2.02 2dkjB1 PRO 405 HG3 -0.01 -0.08 0.05 -0.04 2.03 1.95 2dkjB1 PRO 405 HD2 -0.01 0.21 0.30 -0.04 3.68 4.14 2dkjB1 PRO 405 HD3 -0.07 0.08 0.17 -0.04 3.65 3.79 2dkjB1 MET 406 H -0.04 0.10 0.21 -0.55 8.47 8.19 2dkjB1 MET 406 HA -0.15 0.25 0.88 -0.75 4.52 4.76 2dkjB1 MET 406 HB2 -0.12 0.05 -0.06 -0.04 2.15 1.98 2dkjB1 MET 406 HB3 -0.10 -0.05 -0.00 -0.04 2.03 1.84 2dkjB1 MET 406 HG2 -0.24 -0.10 -0.06 -0.04 2.63 2.19 2dkjB1 MET 406 HG3 -0.32 -0.01 0.01 -0.04 2.56 2.20 2dkjB1 MET 406 HE3 -0.20 0.10 -0.18 -0.04 2.10 1.78 2dkjB1 PRO 407 HA -0.00 0.07 0.23 -0.51 4.44 4.23 2dkjB1 PRO 407 HB2 0.05 0.16 -0.07 -0.04 2.28 2.38 2dkjB1 PRO 407 HB3 0.03 -0.11 -0.05 -0.04 2.02 1.85 2dkjB1 PRO 407 HG2 0.13 0.07 -0.07 -0.04 2.03 2.12 2dkjB1 PRO 407 HG3 0.03 0.12 -0.06 -0.04 2.03 2.08 2dkjB1 PRO 407 HD2 -0.19 0.06 0.08 -0.04 3.68 3.59 2dkjB1 PRO 407 HD3 -0.11 0.28 0.07 -0.04 3.65 3.85