============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 10 0.900 -19.957 8.896 110.662 -99.200 -91.000 PHE 18 1.000 -15.079 -1.865 102.138 -99.200 -91.000 TRP 23 1.040 -9.088 3.866 110.966 -99.200 -91.000 TRP6 23 1.020 -8.094 5.992 111.320 -99.200 -91.000 HIS 28 0.900 3.162 6.479 114.172 -99.200 -91.000 TRP 32 1.040 -3.269 8.360 109.053 -99.200 -91.000 TRP6 32 1.020 -4.342 7.016 107.447 -99.200 -91.000 TYR 47 0.840 0.562 21.713 88.398 -99.200 -91.000 TRP 49 1.040 8.147 18.112 88.052 -99.200 -91.000 TRP6 49 1.020 10.345 17.530 88.596 -99.200 -91.000 TRP 51 1.040 16.166 21.193 84.869 -99.200 -91.000 TRP6 51 1.020 15.443 20.840 87.084 -99.200 -91.000 TRP 52 1.040 15.085 15.943 82.935 -99.200 -91.000 TRP6 52 1.020 14.605 16.712 85.099 -99.200 -91.000 HIS 62 0.900 -10.400 17.580 82.998 -99.200 -91.000 HIS 73 0.900 -10.442 9.929 99.907 -99.200 -91.000 PHE 74 1.000 -3.795 8.634 101.745 -99.200 -91.000 PHE 93 1.000 9.974 22.814 108.467 -99.200 -91.000 PHE 94 1.000 6.636 25.880 106.419 -99.200 -91.000 PHE 106 1.000 3.996 31.021 98.098 -99.200 -91.000 PHE 107 1.000 -4.054 30.238 96.613 -99.200 -91.000 PHE 119 1.000 -0.785 21.060 96.025 -99.200 -91.000 TYR 129 0.840 4.935 14.121 112.729 -99.200 -91.000 PHE 131 1.000 -1.072 14.337 109.764 -99.200 -91.000 PHE 147 1.000 -10.470 20.800 92.569 -99.200 -91.000 TYR 152 0.840 -13.386 15.957 90.666 -99.200 -91.000 TYR 153 0.840 -13.888 12.216 101.186 -99.200 -91.000 TYR 157 0.840 -16.980 6.823 101.026 -99.200 -91.000 TYR 168 0.840 -5.895 -0.445 94.516 -99.200 -91.000 TYR 173 0.840 -9.155 -2.199 90.787 -99.200 -91.000 HIS 187 0.900 -11.797 14.027 86.059 -99.200 -91.000 TYR 204 0.840 -24.646 17.145 104.659 -99.200 -91.000 TRP 208 1.040 -21.916 14.905 99.981 -99.200 -91.000 TRP6 208 1.020 -20.945 14.649 102.121 -99.200 -91.000 PHE 216 1.000 -20.895 1.991 95.266 -99.200 -91.000 PHE 219 1.000 -14.899 2.393 88.334 -99.200 -91.000 HIS 228 0.900 -18.424 0.005 104.572 -99.200 -91.000 TYR 230 0.840 -26.191 3.705 97.823 -99.200 -91.000 TRP 232 1.040 -19.805 3.054 107.231 -99.200 -91.000 TRP6 232 1.020 -18.896 4.212 109.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ogkD1 PRO 11 HA -0.03 -0.07 0.26 -0.51 4.44 4.09 1ogkD1 PRO 11 HB2 0.00 -0.11 -0.06 -0.04 2.28 2.07 1ogkD1 PRO 11 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 1ogkD1 PRO 11 HG2 0.02 -0.04 0.06 -0.04 2.03 2.03 1ogkD1 PRO 11 HG3 0.02 -0.00 0.03 -0.04 2.03 2.05 1ogkD1 PRO 11 HD2 -0.00 0.02 0.06 -0.04 3.68 3.71 1ogkD1 PRO 11 HD3 -0.00 0.01 0.05 -0.04 3.65 3.67 1ogkD1 ALA 12 H -0.05 0.08 0.13 -0.55 8.40 8.01 1ogkD1 ALA 12 HA -0.01 0.29 0.67 -0.75 4.34 4.53 1ogkD1 ALA 12 HB3 -0.03 0.02 0.08 -0.04 1.41 1.45 1ogkD1 ARG 13 H -0.06 0.17 0.17 -0.55 8.46 8.19 1ogkD1 ARG 13 HA 0.00 0.09 0.41 -0.75 4.34 4.09 1ogkD1 ARG 13 HB2 -0.04 0.16 0.11 -0.04 1.90 2.09 1ogkD1 ARG 13 HB3 -0.08 -0.01 0.15 -0.04 1.80 1.83 1ogkD1 ARG 13 HG2 -0.26 -0.22 -0.03 -0.04 1.67 1.12 1ogkD1 ARG 13 HG3 -0.37 0.10 -0.26 -0.04 1.67 1.09 1ogkD1 ARG 13 HD2 -0.49 0.22 0.05 -0.04 3.22 2.96 1ogkD1 ARG 13 HD3 -0.19 0.07 0.03 -0.04 3.22 3.09 1ogkD1 VAL 14 H -0.02 -0.08 -0.67 -0.55 8.24 6.91 1ogkD1 VAL 14 HA 0.30 0.17 0.49 -0.75 4.13 4.33 1ogkD1 VAL 14 HB 0.08 -0.03 -0.08 -0.04 2.12 2.05 1ogkD1 VAL 14 HG13 0.39 0.02 -0.09 -0.04 0.97 1.25 1ogkD1 VAL 14 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.80 1ogkD1 LEU 15 H 0.05 0.20 -0.10 -0.55 8.37 7.97 1ogkD1 LEU 15 HA 0.01 -0.01 0.39 -0.75 4.35 3.98 1ogkD1 LEU 15 HB2 0.02 0.18 0.27 -0.04 1.64 2.07 1ogkD1 LEU 15 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1ogkD1 LEU 15 HG -0.00 -0.04 0.06 -0.04 1.64 1.62 1ogkD1 LEU 15 HD13 0.00 0.03 0.06 -0.04 0.93 0.98 1ogkD1 LEU 15 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 1ogkD1 ASN 16 H 0.04 0.31 -0.24 -0.55 8.53 8.09 1ogkD1 ASN 16 HA 0.04 0.01 0.34 -0.75 4.76 4.39 1ogkD1 ASN 16 HB2 0.04 0.01 0.09 -0.04 2.88 2.98 1ogkD1 ASN 16 HB3 0.03 0.06 0.01 -0.04 2.79 2.85 1ogkD1 ASN 16 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.95 1ogkD1 ASN 16 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1ogkD1 SER 17 H 0.15 0.40 -0.35 -0.55 8.46 8.12 1ogkD1 SER 17 HA 0.19 0.08 0.57 -0.75 4.49 4.58 1ogkD1 SER 17 HB2 0.39 -0.03 0.27 -0.04 3.95 4.54 1ogkD1 SER 17 HB3 0.26 -0.06 0.12 -0.04 3.93 4.22 1ogkD1 LEU 18 H 0.11 0.54 -0.09 -0.55 8.37 8.39 1ogkD1 LEU 18 HA -0.20 0.05 0.56 -0.75 4.35 4.00 1ogkD1 LEU 18 HB2 -0.14 0.18 0.15 -0.04 1.64 1.80 1ogkD1 LEU 18 HB3 -0.50 -0.03 -0.09 -0.04 1.64 0.97 1ogkD1 LEU 18 HG -0.53 -0.05 -0.07 -0.04 1.64 0.95 1ogkD1 LEU 18 HD13 -0.75 -0.00 -0.07 -0.04 0.93 0.07 1ogkD1 LEU 18 HD23 0.07 0.02 -0.22 -0.04 0.89 0.71 1ogkD1 ALA 19 H -0.01 0.47 -0.06 -0.55 8.40 8.24 1ogkD1 ALA 19 HA -0.07 0.03 0.42 -0.75 4.34 3.97 1ogkD1 ALA 19 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1ogkD1 HIS 20 H 0.19 0.31 -0.32 -0.55 8.41 8.05 1ogkD1 HIS 20 HA 0.18 0.06 0.70 -0.75 4.63 4.81 1ogkD1 HIS 20 HB2 0.13 0.09 0.14 -0.04 3.26 3.58 1ogkD1 HIS 20 HB3 0.16 0.12 0.17 -0.04 3.20 3.61 1ogkD1 HIS 20 HD2 0.27 -0.04 0.04 -0.04 6.97 7.18 1ogkD1 HIS 20 HE1 -0.15 -0.07 -0.26 -0.04 7.75 7.24 1ogkD1 LEU 21 H 0.14 0.55 -0.09 -0.55 8.37 8.43 1ogkD1 LEU 21 HA -0.03 0.01 0.20 -0.75 4.35 3.78 1ogkD1 LEU 21 HB2 0.02 0.32 0.33 -0.04 1.64 2.26 1ogkD1 LEU 21 HB3 -0.21 -0.04 -0.01 -0.04 1.64 1.34 1ogkD1 LEU 21 HG 0.13 0.08 0.04 -0.04 1.64 1.85 1ogkD1 LEU 21 HD13 -0.47 -0.03 -0.02 -0.04 0.93 0.37 1ogkD1 LEU 21 HD23 -0.49 -0.02 -0.03 -0.04 0.89 0.31 1ogkD1 GLN 22 H -0.07 0.23 -0.80 -0.55 8.47 7.28 1ogkD1 GLN 22 HA -0.08 0.05 0.73 -0.75 4.36 4.31 1ogkD1 GLN 22 HB2 -0.16 -0.01 -0.04 -0.04 2.15 1.90 1ogkD1 GLN 22 HB3 -0.14 0.06 0.05 -0.04 2.02 1.95 1ogkD1 GLN 22 HG2 -0.28 0.03 -0.28 -0.04 2.40 1.84 1ogkD1 GLN 22 HG3 -0.32 -0.03 -0.35 -0.04 2.39 1.65 1ogkD1 GLN 22 HE21 -0.20 -0.05 -0.09 -0.04 6.97 6.59 1ogkD1 GLN 22 HE22 -0.47 -0.01 -0.12 -0.04 7.69 7.05 1ogkD1 ASP 23 H -0.00 0.49 0.03 -0.55 8.40 8.37 1ogkD1 ASP 23 HA 0.04 -0.02 0.39 -0.75 4.63 4.28 1ogkD1 ASP 23 HB2 0.53 -0.01 0.14 -0.04 2.71 3.33 1ogkD1 ASP 23 HB3 0.22 0.20 0.24 -0.04 2.70 3.31 1ogkD1 GLY 24 H -0.38 0.49 -0.45 -0.55 8.43 7.54 1ogkD1 GLY 24 HA2 -1.32 0.02 0.43 -0.51 4.01 2.64 1ogkD1 GLY 24 HA3 -2.15 0.07 0.13 -0.51 4.01 1.56 1ogkD1 LEU 25 H -0.21 0.30 -0.24 -0.55 8.37 7.67 1ogkD1 LEU 25 HA 0.00 0.00 0.53 -0.75 4.35 4.13 1ogkD1 LEU 25 HB2 0.18 0.16 0.24 -0.04 1.64 2.18 1ogkD1 LEU 25 HB3 -0.05 0.02 0.14 -0.04 1.64 1.71 1ogkD1 LEU 25 HG -0.07 -0.02 0.02 -0.04 1.64 1.53 1ogkD1 LEU 25 HD13 0.15 -0.01 0.03 -0.04 0.93 1.06 1ogkD1 LEU 25 HD23 -0.04 -0.02 -0.17 -0.04 0.89 0.61 1ogkD1 ASN 26 H -0.23 0.59 -0.05 -0.55 8.53 8.29 1ogkD1 ASN 26 HA -0.19 -0.03 0.22 -0.75 4.76 3.99 1ogkD1 ASN 26 HB2 -0.74 0.12 0.13 -0.04 2.88 2.35 1ogkD1 ASN 26 HB3 -1.54 -0.04 -0.00 -0.04 2.79 1.17 1ogkD1 ASN 26 HD21 -0.32 -0.02 -0.07 -0.04 7.03 6.58 1ogkD1 ASN 26 HD22 -0.15 -0.03 -0.01 -0.04 7.74 7.51 1ogkD1 ILE 27 H 0.03 0.40 -0.44 -0.55 8.25 7.69 1ogkD1 ILE 27 HA 0.32 0.20 0.17 -0.75 4.18 4.12 1ogkD1 ILE 27 HB 0.04 0.19 0.07 -0.04 1.89 2.16 1ogkD1 ILE 27 HG12 0.31 -0.06 0.13 -0.04 1.49 1.83 1ogkD1 ILE 27 HG13 0.38 0.23 0.14 -0.04 1.21 1.92 1ogkD1 ILE 27 HG23 0.26 -0.05 -0.23 -0.04 0.93 0.87 1ogkD1 ILE 27 HD13 0.25 -0.04 -0.02 -0.04 0.88 1.03 1ogkD1 PHE 28 H 0.13 0.47 -0.16 -0.55 8.34 8.22 1ogkD1 PHE 28 HA -0.12 -0.02 0.43 -0.75 4.62 4.16 1ogkD1 PHE 28 HB2 -0.30 0.05 0.15 -0.04 3.15 3.01 1ogkD1 PHE 28 HB3 -0.19 0.20 0.08 -0.04 3.06 3.10 1ogkD1 PHE 28 HD2 -0.28 0.01 0.03 -0.04 7.28 7.01 1ogkD1 PHE 28 HE2 -0.19 -0.04 0.03 -0.04 7.38 7.14 1ogkD1 PHE 28 HZ -0.14 -0.02 0.01 -0.04 7.32 7.13 1ogkD1 MET 29 H 0.00 0.25 -0.63 -0.55 8.47 7.55 1ogkD1 MET 29 HA -0.19 0.05 0.74 -0.75 4.52 4.38 1ogkD1 MET 29 HB2 -0.04 0.14 0.09 -0.04 2.15 2.30 1ogkD1 MET 29 HB3 -0.03 -0.05 -0.01 -0.04 2.03 1.90 1ogkD1 MET 29 HG2 -0.09 -0.06 0.01 -0.04 2.63 2.45 1ogkD1 MET 29 HG3 -0.21 0.01 -0.08 -0.04 2.56 2.24 1ogkD1 MET 29 HE3 -0.13 -0.01 -0.11 -0.04 2.10 1.81 1ogkD1 ASP 30 H 0.09 0.69 0.17 -0.55 8.40 8.80 1ogkD1 ASP 30 HA 0.09 0.14 0.74 -0.75 4.63 4.84 1ogkD1 ASP 30 HB2 0.22 -0.02 0.09 -0.04 2.71 2.96 1ogkD1 ASP 30 HB3 0.16 -0.13 -0.03 -0.04 2.70 2.66 1ogkD1 PRO 31 HA 0.26 0.08 0.70 -0.51 4.44 4.97 1ogkD1 PRO 31 HB2 0.13 0.00 -0.00 -0.04 2.28 2.37 1ogkD1 PRO 31 HB3 0.17 0.08 0.10 -0.04 2.02 2.32 1ogkD1 PRO 31 HG2 0.10 -0.10 0.13 -0.04 2.03 2.12 1ogkD1 PRO 31 HG3 0.11 0.08 0.08 -0.04 2.03 2.25 1ogkD1 PRO 31 HD2 0.10 0.05 0.25 -0.04 3.68 4.03 1ogkD1 PRO 31 HD3 0.11 0.35 0.10 -0.04 3.65 4.17 1ogkD1 ASP 32 H 0.11 0.17 0.04 -0.55 8.40 8.17 1ogkD1 ASP 32 HA 0.04 0.06 0.48 -0.75 4.63 4.46 1ogkD1 ASP 32 HB2 0.09 0.02 0.06 -0.04 2.71 2.84 1ogkD1 ASP 32 HB3 0.08 0.01 -0.10 -0.04 2.70 2.66 1ogkD1 TRP 33 H 0.36 0.37 -0.89 -0.55 7.97 7.26 1ogkD1 TRP 33 HA 0.07 -0.07 -0.08 -0.75 4.62 3.80 1ogkD1 TRP 33 HB2 0.19 -0.06 -0.06 -0.04 3.23 3.26 1ogkD1 TRP 33 HB3 0.12 0.30 0.05 -0.04 3.23 3.65 1ogkD1 TRP 33 HD1 0.09 0.18 -0.05 -0.04 7.22 7.40 1ogkD1 TRP 33 HE1 0.05 0.10 0.08 -0.04 10.20 10.39 1ogkD1 TRP 33 HE3 0.46 -0.09 -0.32 -0.04 7.59 7.60 1ogkD1 TRP 33 HZ2 0.00 -0.02 0.01 -0.04 7.44 7.38 1ogkD1 TRP 33 HZ3 0.50 0.01 -0.11 -0.04 7.13 7.49 1ogkD1 TRP 33 HH2 -0.07 -0.02 -0.17 -0.04 7.19 6.89 1ogkD1 ARG 34 H -1.28 0.20 -0.06 -0.55 8.46 6.77 1ogkD1 ARG 34 HA -1.50 0.03 0.29 -0.75 4.34 2.41 1ogkD1 ARG 34 HB2 -0.90 -0.01 0.13 -0.04 1.90 1.08 1ogkD1 ARG 34 HB3 -0.40 -0.02 0.05 -0.04 1.80 1.39 1ogkD1 ARG 34 HG2 -0.27 -0.05 -0.01 -0.04 1.67 1.31 1ogkD1 ARG 34 HG3 -0.43 0.08 0.09 -0.04 1.67 1.36 1ogkD1 ARG 34 HD2 -0.20 0.01 0.04 -0.04 3.22 3.02 1ogkD1 ARG 34 HD3 -0.62 0.03 0.01 -0.04 3.22 2.60 1ogkD1 GLN 35 H -0.15 0.28 -0.26 -0.55 8.47 7.80 1ogkD1 GLN 35 HA -0.04 0.16 0.88 -0.75 4.36 4.61 1ogkD1 GLN 35 HB2 -0.06 -0.06 0.09 -0.04 2.15 2.08 1ogkD1 GLN 35 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 1ogkD1 GLN 35 HG2 -0.03 0.02 0.07 -0.04 2.40 2.42 1ogkD1 GLN 35 HG3 -0.02 -0.06 0.02 -0.04 2.39 2.29 1ogkD1 GLN 35 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.86 1ogkD1 GLN 35 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.58 1ogkD1 ILE 36 H 0.04 0.49 -0.05 -0.55 8.25 8.18 1ogkD1 ILE 36 HA 0.04 0.08 0.52 -0.75 4.18 4.07 1ogkD1 ILE 36 HB 0.05 -0.05 -0.01 -0.04 1.89 1.84 1ogkD1 ILE 36 HG12 0.03 0.01 0.13 -0.04 1.49 1.63 1ogkD1 ILE 36 HG13 0.03 -0.01 0.04 -0.04 1.21 1.23 1ogkD1 ILE 36 HG23 0.13 -0.03 -0.41 -0.04 0.93 0.58 1ogkD1 ILE 36 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 1ogkD1 ARG 37 H 0.16 0.78 -0.33 -0.55 8.46 8.52 1ogkD1 ARG 37 HA 0.02 0.03 0.78 -0.75 4.34 4.42 1ogkD1 ARG 37 HB2 0.63 0.06 -0.08 -0.04 1.90 2.47 1ogkD1 ARG 37 HB3 0.52 0.03 -0.24 -0.04 1.80 2.07 1ogkD1 ARG 37 HG2 0.30 -0.00 -0.10 -0.04 1.67 1.84 1ogkD1 ARG 37 HG3 -0.63 -0.11 0.02 -0.04 1.67 0.92 1ogkD1 ARG 37 HD2 0.17 -0.03 -0.14 -0.04 3.22 3.18 1ogkD1 ARG 37 HD3 -0.20 -0.02 -0.06 -0.04 3.22 2.90 1ogkD1 HIS 38 H -0.08 0.08 0.16 -0.55 8.41 8.03 1ogkD1 HIS 38 HA 0.06 0.31 0.82 -0.75 4.63 5.06 1ogkD1 HIS 38 HB2 0.00 0.22 -0.10 -0.04 3.26 3.35 1ogkD1 HIS 38 HB3 -0.04 -0.05 0.03 -0.04 3.20 3.10 1ogkD1 HIS 38 HD2 0.03 0.14 0.15 -0.04 6.97 7.25 1ogkD1 HIS 38 HE1 0.05 0.06 0.02 -0.04 7.75 7.84 1ogkD1 VAL 39 H -0.21 0.28 0.17 -0.55 8.24 7.94 1ogkD1 VAL 39 HA 0.13 0.10 0.36 -0.75 4.13 3.96 1ogkD1 VAL 39 HB -0.04 0.10 0.17 -0.04 2.12 2.31 1ogkD1 VAL 39 HG13 -0.23 -0.01 -0.05 -0.04 0.97 0.63 1ogkD1 VAL 39 HG23 0.35 0.02 0.04 -0.04 0.95 1.32 1ogkD1 ASP 40 H -0.97 0.07 -0.36 -0.55 8.40 6.60 1ogkD1 ASP 40 HA 0.23 0.10 0.37 -0.75 4.63 4.58 1ogkD1 ASP 40 HB2 0.14 -0.01 0.06 -0.04 2.71 2.85 1ogkD1 ASP 40 HB3 0.15 0.03 -0.13 -0.04 2.70 2.71 1ogkD1 ASP 41 H -0.15 0.26 -0.03 -0.55 8.40 7.93 1ogkD1 ASP 41 HA -0.14 0.04 0.53 -0.75 4.63 4.31 1ogkD1 ASP 41 HB2 -0.76 0.14 0.17 -0.04 2.71 2.22 1ogkD1 ASP 41 HB3 -0.61 0.01 0.01 -0.04 2.70 2.08 1ogkD1 TRP 42 H -0.22 0.35 -0.24 -0.55 7.97 7.31 1ogkD1 TRP 42 HA -0.05 0.01 0.19 -0.75 4.62 4.02 1ogkD1 TRP 42 HB2 -0.17 0.17 0.08 -0.04 3.23 3.27 1ogkD1 TRP 42 HB3 -0.03 0.02 -0.03 -0.04 3.23 3.15 1ogkD1 TRP 42 HD1 -0.12 -0.01 -0.07 -0.04 7.22 6.98 1ogkD1 TRP 42 HE1 0.43 0.05 -0.15 -0.04 10.20 10.49 1ogkD1 TRP 42 HE3 0.19 -0.06 -0.06 -0.04 7.59 7.63 1ogkD1 TRP 42 HZ2 -0.45 0.02 -0.10 -0.04 7.44 6.87 1ogkD1 TRP 42 HZ3 0.31 -0.02 -0.09 -0.04 7.13 7.30 1ogkD1 TRP 42 HH2 -0.30 0.01 -0.07 -0.04 7.19 6.79 1ogkD1 ALA 43 H 0.34 0.27 -0.19 -0.55 8.40 8.27 1ogkD1 ALA 43 HA 0.31 -0.00 0.43 -0.75 4.34 4.32 1ogkD1 ALA 43 HB3 0.13 0.03 0.05 -0.04 1.41 1.58 1ogkD1 LEU 44 H 0.05 0.57 -0.09 -0.55 8.37 8.35 1ogkD1 LEU 44 HA -0.01 0.01 0.46 -0.75 4.35 4.05 1ogkD1 LEU 44 HB2 -0.01 0.04 0.17 -0.04 1.64 1.80 1ogkD1 LEU 44 HB3 -0.07 0.18 0.26 -0.04 1.64 1.97 1ogkD1 LEU 44 HG -0.06 -0.03 -0.15 -0.04 1.64 1.35 1ogkD1 LEU 44 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1ogkD1 LEU 44 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.82 1ogkD1 ALA 45 H -0.13 0.56 -0.06 -0.55 8.40 8.24 1ogkD1 ALA 45 HA -0.27 -0.04 0.27 -0.75 4.34 3.55 1ogkD1 ALA 45 HB3 -1.00 0.05 0.04 -0.04 1.41 0.45 1ogkD1 ILE 46 H 0.00 0.42 -0.41 -0.55 8.25 7.71 1ogkD1 ILE 46 HA 0.11 -0.02 0.36 -0.75 4.18 3.87 1ogkD1 ILE 46 HB 0.12 0.15 0.15 -0.04 1.89 2.27 1ogkD1 ILE 46 HG12 0.25 -0.05 -0.02 -0.04 1.49 1.64 1ogkD1 ILE 46 HG13 0.27 0.10 -0.04 -0.04 1.21 1.49 1ogkD1 ILE 46 HG23 0.10 -0.03 -0.23 -0.04 0.93 0.74 1ogkD1 ILE 46 HD13 0.39 -0.03 -0.13 -0.04 0.88 1.07 1ogkD1 THR 47 H 0.00 0.65 -0.03 -0.55 8.28 8.35 1ogkD1 THR 47 HA 0.01 -0.03 0.52 -0.75 4.39 4.13 1ogkD1 THR 47 HB -0.02 0.26 0.29 -0.04 4.32 4.82 1ogkD1 THR 47 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.05 1ogkD1 MET 48 H -0.04 0.67 -0.05 -0.55 8.47 8.51 1ogkD1 MET 48 HA -0.01 0.01 0.39 -0.75 4.52 4.15 1ogkD1 MET 48 HB2 -0.05 0.08 0.04 -0.04 2.15 2.18 1ogkD1 MET 48 HB3 -0.01 -0.03 -0.02 -0.04 2.03 1.93 1ogkD1 MET 48 HG2 -0.04 0.09 -0.08 -0.04 2.63 2.56 1ogkD1 MET 48 HG3 -0.03 -0.01 -0.06 -0.04 2.56 2.42 1ogkD1 MET 48 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1ogkD1 GLU 49 H 0.01 0.57 -0.15 -0.55 8.60 8.49 1ogkD1 GLU 49 HA 0.04 0.02 0.67 -0.75 4.29 4.26 1ogkD1 GLU 49 HB2 0.16 0.11 0.02 -0.04 2.09 2.33 1ogkD1 GLU 49 HB3 0.10 -0.06 0.07 -0.04 1.99 2.05 1ogkD1 GLU 49 HG2 0.14 0.04 -0.03 -0.04 2.34 2.45 1ogkD1 GLU 49 HG3 0.34 -0.00 -0.07 -0.04 2.34 2.57 1ogkD1 SER 50 H 0.03 0.48 -0.21 -0.55 8.46 8.22 1ogkD1 SER 50 HA -0.02 0.01 0.73 -0.75 4.49 4.46 1ogkD1 SER 50 HB2 0.04 0.09 0.25 -0.04 3.95 4.29 1ogkD1 SER 50 HB3 0.07 0.04 0.01 -0.04 3.93 4.00 1ogkD1 ALA 51 H -0.01 0.69 -0.04 -0.55 8.40 8.49 1ogkD1 ALA 51 HA -0.07 0.01 0.41 -0.75 4.34 3.94 1ogkD1 ALA 51 HB3 -0.01 0.06 0.12 -0.04 1.41 1.53 1ogkD1 GLU 52 H 0.00 0.42 -0.17 -0.55 8.60 8.30 1ogkD1 GLU 52 HA 0.03 0.01 0.27 -0.75 4.29 3.85 1ogkD1 GLU 52 HB2 0.02 0.15 0.20 -0.04 2.09 2.42 1ogkD1 GLU 52 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 1ogkD1 GLU 52 HG2 0.03 -0.03 0.01 -0.04 2.34 2.30 1ogkD1 GLU 52 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1ogkD1 LEU 53 H -0.05 0.45 -0.39 -0.55 8.37 7.83 1ogkD1 LEU 53 HA -0.04 -0.01 0.46 -0.75 4.35 4.01 1ogkD1 LEU 53 HB2 -0.19 -0.00 0.10 -0.04 1.64 1.51 1ogkD1 LEU 53 HB3 -0.29 0.17 0.12 -0.04 1.64 1.60 1ogkD1 LEU 53 HG -0.18 -0.08 0.04 -0.04 1.64 1.39 1ogkD1 LEU 53 HD13 -0.95 -0.02 -0.05 -0.04 0.93 -0.13 1ogkD1 LEU 53 HD23 -0.36 -0.00 -0.25 -0.04 0.89 0.24 1ogkD1 ILE 54 H -0.07 0.56 -0.14 -0.55 8.25 8.05 1ogkD1 ILE 54 HA -0.05 0.01 0.36 -0.75 4.18 3.75 1ogkD1 ILE 54 HB -0.18 0.17 0.15 -0.04 1.89 2.00 1ogkD1 ILE 54 HG12 -0.20 -0.02 -0.01 -0.04 1.49 1.21 1ogkD1 ILE 54 HG13 -0.14 -0.03 -0.02 -0.04 1.21 0.98 1ogkD1 ILE 54 HG23 -0.62 -0.02 -0.18 -0.04 0.93 0.07 1ogkD1 ILE 54 HD13 -0.03 -0.05 -0.11 -0.04 0.88 0.65 1ogkD1 ASP 55 H 0.07 0.41 -0.28 -0.55 8.40 8.05 1ogkD1 ASP 55 HA 0.54 0.01 0.39 -0.75 4.63 4.82 1ogkD1 ASP 55 HB2 0.12 0.08 0.08 -0.04 2.71 2.96 1ogkD1 ASP 55 HB3 0.11 0.01 -0.06 -0.04 2.70 2.73 1ogkD1 SER 56 H 0.14 0.27 -0.69 -0.55 8.46 7.63 1ogkD1 SER 56 HA 0.02 -0.01 0.50 -0.75 4.49 4.25 1ogkD1 SER 56 HB2 0.06 0.44 0.14 -0.04 3.95 4.55 1ogkD1 SER 56 HB3 -0.12 -0.14 0.04 -0.04 3.93 3.68 1ogkD1 TYR 57 H 0.39 0.49 -0.49 -0.55 8.29 8.13 1ogkD1 TYR 57 HA 0.04 0.01 0.72 -0.75 4.56 4.57 1ogkD1 TYR 57 HB2 0.17 0.20 0.00 -0.04 3.06 3.39 1ogkD1 TYR 57 HB3 0.12 -0.03 -0.10 -0.04 2.98 2.93 1ogkD1 TYR 57 HD2 0.04 0.08 -0.08 -0.04 7.15 7.15 1ogkD1 TYR 57 HE2 -0.01 0.04 -0.18 -0.04 6.85 6.66 1ogkD1 PRO 58 HA -0.13 0.09 0.64 -0.51 4.44 4.52 1ogkD1 PRO 58 HB2 -0.05 0.06 0.13 -0.04 2.28 2.38 1ogkD1 PRO 58 HB3 -0.05 0.08 0.03 -0.04 2.02 2.04 1ogkD1 PRO 58 HG2 0.08 -0.05 0.20 -0.04 2.03 2.22 1ogkD1 PRO 58 HG3 0.02 0.16 0.13 -0.04 2.03 2.30 1ogkD1 PRO 58 HD2 0.26 0.02 0.10 -0.04 3.68 4.02 1ogkD1 PRO 58 HD3 0.05 0.05 0.15 -0.04 3.65 3.86 1ogkD1 TRP 59 H -0.26 0.25 0.12 -0.55 7.97 7.53 1ogkD1 TRP 59 HA 0.06 0.16 0.73 -0.75 4.62 4.81 1ogkD1 TRP 59 HB2 0.08 -0.04 -0.01 -0.04 3.23 3.22 1ogkD1 TRP 59 HB3 0.03 0.03 -0.14 -0.04 3.23 3.11 1ogkD1 TRP 59 HD1 0.02 0.38 0.00 -0.04 7.22 7.57 1ogkD1 TRP 59 HE1 -0.04 -0.01 -0.06 -0.04 10.20 10.05 1ogkD1 TRP 59 HE3 0.20 -0.02 -0.26 -0.04 7.59 7.47 1ogkD1 TRP 59 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.36 1ogkD1 TRP 59 HZ3 0.18 -0.03 -0.05 -0.04 7.13 7.19 1ogkD1 TRP 59 HH2 0.18 -0.01 -0.04 -0.04 7.19 7.28 1ogkD1 LYS 60 H -1.18 0.09 0.08 -0.55 8.42 6.86 1ogkD1 LYS 60 HA -1.76 0.07 0.57 -0.75 4.32 2.44 1ogkD1 LYS 60 HB2 -1.43 0.16 0.21 -0.04 1.87 0.77 1ogkD1 LYS 60 HB3 -2.87 -0.20 0.07 -0.04 1.79 -1.25 1ogkD1 LYS 60 HG2 -2.83 0.02 0.04 -0.04 1.46 -1.35 1ogkD1 LYS 60 HG3 -3.02 0.02 0.05 -0.04 1.46 -1.53 1ogkD1 LYS 60 HD2 -0.90 0.05 0.03 -0.04 1.69 0.82 1ogkD1 LYS 60 HD3 -1.19 -0.05 0.00 -0.04 1.68 0.40 1ogkD1 LYS 60 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ogkD1 LYS 60 HE3 -0.31 0.03 -0.01 -0.04 2.99 2.66 1ogkD1 TRP 61 H -0.09 0.21 0.18 -0.55 7.97 7.72 1ogkD1 TRP 61 HA -0.10 0.17 0.57 -0.75 4.62 4.52 1ogkD1 TRP 61 HB2 0.11 0.00 0.13 -0.04 3.23 3.43 1ogkD1 TRP 61 HB3 0.10 0.07 0.10 -0.04 3.23 3.46 1ogkD1 TRP 61 HD1 0.23 -0.00 -0.15 -0.04 7.22 7.26 1ogkD1 TRP 61 HE1 0.09 -0.00 -0.03 -0.04 10.20 10.22 1ogkD1 TRP 61 HE3 0.27 0.21 0.16 -0.04 7.59 8.18 1ogkD1 TRP 61 HZ2 0.09 -0.00 -0.00 -0.04 7.44 7.49 1ogkD1 TRP 61 HZ3 0.54 0.05 0.03 -0.04 7.13 7.70 1ogkD1 TRP 61 HH2 0.34 0.01 0.00 -0.04 7.19 7.50 1ogkD1 TRP 62 H -1.10 -0.01 -0.36 -0.55 7.97 5.95 1ogkD1 TRP 62 HA -0.06 0.26 0.95 -0.75 4.62 5.02 1ogkD1 TRP 62 HB2 -0.14 0.02 0.08 -0.04 3.23 3.14 1ogkD1 TRP 62 HB3 -0.30 0.00 -0.15 -0.04 3.23 2.74 1ogkD1 TRP 62 HD1 -0.20 -0.01 -0.25 -0.04 7.22 6.72 1ogkD1 TRP 62 HE1 -0.25 0.01 -0.08 -0.04 10.20 9.84 1ogkD1 TRP 62 HE3 -2.61 -0.05 -0.01 -0.04 7.59 4.88 1ogkD1 TRP 62 HZ2 -0.34 0.03 -0.02 -0.04 7.44 7.07 1ogkD1 TRP 62 HZ3 -2.96 0.05 0.06 -0.04 7.13 4.24 1ogkD1 TRP 62 HH2 -0.42 0.05 -0.00 -0.04 7.19 6.78 1ogkD1 LYS 63 H -0.96 0.27 -0.18 -0.55 8.42 7.00 1ogkD1 LYS 63 HA -0.23 0.17 0.96 -0.75 4.32 4.46 1ogkD1 LYS 63 HB2 -0.73 -0.00 -0.12 -0.04 1.87 0.98 1ogkD1 LYS 63 HB3 -0.90 -0.00 0.07 -0.04 1.79 0.91 1ogkD1 LYS 63 HG2 -0.25 0.02 -0.15 -0.04 1.46 1.03 1ogkD1 LYS 63 HG3 -0.15 0.01 0.03 -0.04 1.46 1.31 1ogkD1 LYS 63 HD2 -0.18 -0.01 -0.03 -0.04 1.69 1.44 1ogkD1 LYS 63 HD3 -0.33 0.02 -0.05 -0.04 1.68 1.29 1ogkD1 LYS 63 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1ogkD1 LYS 63 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.85 1ogkD1 ASN 64 H -0.15 0.16 0.06 -0.55 8.53 8.06 1ogkD1 ASN 64 HA -0.11 -0.02 0.33 -0.75 4.76 4.21 1ogkD1 ASN 64 HB2 -0.15 -0.00 -0.06 -0.04 2.88 2.62 1ogkD1 ASN 64 HB3 -0.20 0.14 -0.08 -0.04 2.79 2.61 1ogkD1 ASN 64 HD21 -0.07 0.00 -0.00 -0.04 7.03 6.91 1ogkD1 ASN 64 HD22 -0.10 0.04 -0.01 -0.04 7.74 7.63 1ogkD1 VAL 65 H -0.10 0.07 -0.09 -0.55 8.24 7.57 1ogkD1 VAL 65 HA -0.14 0.25 0.14 -0.75 4.13 3.63 1ogkD1 VAL 65 HB -0.08 -0.00 -0.21 -0.04 2.12 1.78 1ogkD1 VAL 65 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 1ogkD1 VAL 65 HG23 -0.00 0.03 0.00 -0.04 0.95 0.94 1ogkD1 LYS 66 H -0.06 -0.05 -0.42 -0.55 8.42 7.33 1ogkD1 LYS 66 HA -0.03 0.22 0.68 -0.75 4.32 4.44 1ogkD1 LYS 66 HB2 -0.03 -0.08 0.00 -0.04 1.87 1.72 1ogkD1 LYS 66 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 1ogkD1 LYS 66 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 1ogkD1 LYS 66 HG3 -0.02 0.05 0.12 -0.04 1.46 1.57 1ogkD1 LYS 66 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.64 1ogkD1 LYS 66 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 1ogkD1 LYS 66 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1ogkD1 LYS 66 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1ogkD1 ALA 67 H -0.07 0.37 -0.28 -0.55 8.40 7.87 1ogkD1 ALA 67 HA -0.05 -0.01 0.46 -0.75 4.34 3.99 1ogkD1 ALA 67 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1ogkD1 GLN 68 H -0.04 0.06 0.18 -0.55 8.47 8.13 1ogkD1 GLN 68 HA -0.03 0.12 0.61 -0.75 4.36 4.31 1ogkD1 GLN 68 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.11 1ogkD1 GLN 68 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1ogkD1 GLN 68 HG2 -0.03 0.01 0.09 -0.04 2.40 2.43 1ogkD1 GLN 68 HG3 -0.02 -0.03 0.06 -0.04 2.39 2.35 1ogkD1 GLN 68 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1ogkD1 GLN 68 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.64 1ogkD1 THR 69 H -0.06 0.08 0.22 -0.55 8.28 7.98 1ogkD1 THR 69 HA -0.13 0.19 0.48 -0.75 4.39 4.18 1ogkD1 THR 69 HB -0.09 0.03 0.18 -0.04 4.32 4.40 1ogkD1 THR 69 HG23 -0.09 0.00 0.13 -0.04 1.22 1.22 1ogkD1 ASP 70 H -0.19 0.74 0.31 -0.55 8.40 8.70 1ogkD1 ASP 70 HA -0.09 0.05 0.60 -0.75 4.63 4.44 1ogkD1 ASP 70 HB2 -0.07 0.14 0.19 -0.04 2.71 2.94 1ogkD1 ASP 70 HB3 -0.10 0.06 0.32 -0.04 2.70 2.94 1ogkD1 MET 71 H -0.13 0.35 0.22 -0.55 8.47 8.36 1ogkD1 MET 71 HA -0.26 0.10 0.13 -0.75 4.52 3.74 1ogkD1 MET 71 HB2 -0.17 0.10 0.13 -0.04 2.15 2.17 1ogkD1 MET 71 HB3 -0.28 0.01 0.02 -0.04 2.03 1.73 1ogkD1 MET 71 HG2 -0.14 0.04 0.01 -0.04 2.63 2.50 1ogkD1 MET 71 HG3 -0.24 -0.01 0.01 -0.04 2.56 2.28 1ogkD1 MET 71 HE3 -0.09 0.02 0.02 -0.04 2.10 2.01 1ogkD1 HIS 72 H -0.06 0.11 -0.08 -0.55 8.41 7.84 1ogkD1 HIS 72 HA -0.34 0.11 0.51 -0.75 4.63 4.15 1ogkD1 HIS 72 HB2 -0.18 -0.00 0.07 -0.04 3.26 3.11 1ogkD1 HIS 72 HB3 -0.52 0.01 -0.00 -0.04 3.20 2.65 1ogkD1 HIS 72 HD2 -0.82 -0.02 0.03 -0.04 6.97 6.11 1ogkD1 HIS 72 HE1 -0.09 0.04 0.01 -0.04 7.75 7.66 1ogkD1 ASN 73 H -0.03 0.20 -0.21 -0.55 8.53 7.94 1ogkD1 ASN 73 HA 0.03 0.04 0.61 -0.75 4.76 4.69 1ogkD1 ASN 73 HB2 0.01 -0.05 0.07 -0.04 2.88 2.88 1ogkD1 ASN 73 HB3 -0.04 0.18 0.08 -0.04 2.79 2.97 1ogkD1 ASN 73 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1ogkD1 ASN 73 HD22 0.03 -0.06 -0.00 -0.04 7.74 7.67 1ogkD1 VAL 74 H -0.17 0.34 -0.29 -0.55 8.24 7.57 1ogkD1 VAL 74 HA -0.11 0.06 0.35 -0.75 4.13 3.68 1ogkD1 VAL 74 HB -0.24 0.14 0.12 -0.04 2.12 2.10 1ogkD1 VAL 74 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1ogkD1 VAL 74 HG23 -0.23 0.10 -0.07 -0.04 0.95 0.70 1ogkD1 ARG 75 H -0.36 0.35 -0.32 -0.55 8.46 7.59 1ogkD1 ARG 75 HA -0.53 0.05 0.33 -0.75 4.34 3.44 1ogkD1 ARG 75 HB2 -0.61 0.10 0.06 -0.04 1.90 1.41 1ogkD1 ARG 75 HB3 -0.83 -0.07 -0.08 -0.04 1.80 0.77 1ogkD1 ARG 75 HG2 -2.22 -0.03 -0.05 -0.04 1.67 -0.66 1ogkD1 ARG 75 HG3 -0.77 0.20 0.08 -0.04 1.67 1.14 1ogkD1 ARG 75 HD2 -0.46 0.01 0.06 -0.04 3.22 2.78 1ogkD1 ARG 75 HD3 -0.46 -0.08 -0.03 -0.04 3.22 2.61 1ogkD1 ILE 76 H -0.13 0.32 -0.17 -0.55 8.25 7.72 1ogkD1 ILE 76 HA -0.04 0.04 0.44 -0.75 4.18 3.87 1ogkD1 ILE 76 HB -0.01 -0.03 0.09 -0.04 1.89 1.91 1ogkD1 ILE 76 HG12 0.00 -0.08 -0.02 -0.04 1.49 1.35 1ogkD1 ILE 76 HG13 -0.02 0.19 0.01 -0.04 1.21 1.35 1ogkD1 ILE 76 HG23 0.03 0.04 0.02 -0.04 0.93 0.97 1ogkD1 ILE 76 HD13 -0.02 -0.01 -0.25 -0.04 0.88 0.56 1ogkD1 GLU 77 H -0.06 0.46 -0.38 -0.55 8.60 8.08 1ogkD1 GLU 77 HA 0.01 0.03 0.52 -0.75 4.29 4.09 1ogkD1 GLU 77 HB2 -0.07 0.14 0.16 -0.04 2.09 2.27 1ogkD1 GLU 77 HB3 -0.06 0.03 0.04 -0.04 1.99 1.96 1ogkD1 GLU 77 HG2 -0.02 0.11 -0.03 -0.04 2.34 2.35 1ogkD1 GLU 77 HG3 -0.02 0.02 -0.19 -0.04 2.34 2.10 1ogkD1 ILE 78 H 0.00 0.59 -0.03 -0.55 8.25 8.27 1ogkD1 ILE 78 HA 0.13 0.02 0.38 -0.75 4.18 3.96 1ogkD1 ILE 78 HB 0.35 0.08 0.10 -0.04 1.89 2.38 1ogkD1 ILE 78 HG12 0.14 -0.05 0.03 -0.04 1.49 1.57 1ogkD1 ILE 78 HG13 0.01 0.33 0.10 -0.04 1.21 1.60 1ogkD1 ILE 78 HG23 0.31 -0.02 -0.02 -0.04 0.93 1.16 1ogkD1 ILE 78 HD13 0.33 -0.02 -0.08 -0.04 0.88 1.07 1ogkD1 ALA 79 H 0.11 0.38 -0.49 -0.55 8.40 7.85 1ogkD1 ALA 79 HA 0.20 0.03 0.56 -0.75 4.34 4.37 1ogkD1 ALA 79 HB3 0.18 0.03 -0.04 -0.04 1.41 1.53 1ogkD1 ASP 80 H 0.05 0.52 -0.10 -0.55 8.40 8.32 1ogkD1 ASP 80 HA -0.15 0.00 0.48 -0.75 4.63 4.21 1ogkD1 ASP 80 HB2 0.06 0.18 0.27 -0.04 2.71 3.18 1ogkD1 ASP 80 HB3 0.11 -0.05 -0.00 -0.04 2.70 2.72 1ogkD1 ILE 81 H 0.14 0.55 -0.23 -0.55 8.25 8.17 1ogkD1 ILE 81 HA 0.34 0.03 0.31 -0.75 4.18 4.10 1ogkD1 ILE 81 HB 0.18 0.12 0.06 -0.04 1.89 2.21 1ogkD1 ILE 81 HG12 0.16 0.02 -0.10 -0.04 1.49 1.53 1ogkD1 ILE 81 HG13 0.13 0.09 -0.06 -0.04 1.21 1.33 1ogkD1 ILE 81 HG23 0.20 -0.03 -0.13 -0.04 0.93 0.93 1ogkD1 ILE 81 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.79 1ogkD1 LEU 82 H 0.17 0.38 -0.35 -0.55 8.37 8.03 1ogkD1 LEU 82 HA 0.10 -0.05 0.34 -0.75 4.35 3.98 1ogkD1 LEU 82 HB2 0.10 0.06 0.09 -0.04 1.64 1.85 1ogkD1 LEU 82 HB3 0.20 0.16 0.12 -0.04 1.64 2.08 1ogkD1 LEU 82 HG -0.10 0.02 -0.39 -0.04 1.64 1.13 1ogkD1 LEU 82 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.82 1ogkD1 LEU 82 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1ogkD1 HIS 83 H 0.27 0.50 -0.23 -0.55 8.41 8.41 1ogkD1 HIS 83 HA 0.06 0.01 0.36 -0.75 4.63 4.30 1ogkD1 HIS 83 HB2 -0.40 0.32 0.16 -0.04 3.26 3.31 1ogkD1 HIS 83 HB3 -0.54 -0.03 -0.07 -0.04 3.20 2.52 1ogkD1 HIS 83 HD2 -0.24 -0.01 -0.02 -0.04 6.97 6.66 1ogkD1 HIS 83 HE1 -0.56 0.00 -0.00 -0.04 7.75 7.14 1ogkD1 PHE 84 H 0.08 0.38 -0.34 -0.55 8.34 7.91 1ogkD1 PHE 84 HA -0.24 0.05 0.26 -0.75 4.62 3.93 1ogkD1 PHE 84 HB2 0.13 0.13 0.07 -0.04 3.15 3.44 1ogkD1 PHE 84 HB3 0.22 0.01 -0.03 -0.04 3.06 3.21 1ogkD1 PHE 84 HD2 0.31 0.00 -0.11 -0.04 7.28 7.44 1ogkD1 PHE 84 HE2 0.19 -0.01 -0.08 -0.04 7.38 7.44 1ogkD1 PHE 84 HZ 0.08 -0.01 -0.05 -0.04 7.32 7.31 1ogkD1 SER 85 H 0.15 0.56 -0.05 -0.55 8.46 8.58 1ogkD1 SER 85 HA 0.22 0.03 0.60 -0.75 4.49 4.59 1ogkD1 SER 85 HB2 0.18 0.01 0.15 -0.04 3.95 4.24 1ogkD1 SER 85 HB3 0.19 0.06 0.05 -0.04 3.93 4.19 1ogkD1 LEU 86 H -0.06 0.76 0.00 -0.55 8.37 8.52 1ogkD1 LEU 86 HA -0.09 -0.02 0.55 -0.75 4.35 4.04 1ogkD1 LEU 86 HB2 -0.20 0.23 0.02 -0.04 1.64 1.65 1ogkD1 LEU 86 HB3 -0.18 -0.06 -0.03 -0.04 1.64 1.33 1ogkD1 LEU 86 HG -0.13 0.06 0.02 -0.04 1.64 1.55 1ogkD1 LEU 86 HD13 -0.44 -0.02 -0.20 -0.04 0.93 0.23 1ogkD1 LEU 86 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 1ogkD1 SER 87 H -0.34 0.16 -0.71 -0.55 8.46 7.03 1ogkD1 SER 87 HA -0.58 0.09 0.69 -0.75 4.49 3.93 1ogkD1 SER 87 HB2 -0.80 0.24 0.07 -0.04 3.95 3.43 1ogkD1 SER 87 HB3 -1.80 0.07 0.04 -0.04 3.93 2.20 1ogkD1 GLY 88 H -0.43 0.28 -0.16 -0.55 8.43 7.57 1ogkD1 GLY 88 HA2 -0.65 0.08 0.54 -0.51 4.01 3.47 1ogkD1 GLY 88 HA3 -1.12 0.02 0.32 -0.51 4.01 2.73 1ogkD1 GLU 89 H -0.11 0.50 -0.03 -0.55 8.60 8.42 1ogkD1 GLU 89 HA 0.07 0.03 0.40 -0.75 4.29 4.03 1ogkD1 GLU 89 HB2 -0.00 0.06 0.05 -0.04 2.09 2.15 1ogkD1 GLU 89 HB3 0.04 0.01 -0.03 -0.04 1.99 1.96 1ogkD1 GLU 89 HG2 0.12 -0.14 -0.18 -0.04 2.34 2.09 1ogkD1 GLU 89 HG3 0.09 0.22 -0.08 -0.04 2.34 2.53 1ogkD1 ILE 90 H -0.02 0.21 -0.36 -0.55 8.25 7.53 1ogkD1 ILE 90 HA 0.07 0.07 0.47 -0.75 4.18 4.04 1ogkD1 ILE 90 HB 0.19 0.09 0.01 -0.04 1.89 2.14 1ogkD1 ILE 90 HG12 0.10 -0.03 0.04 -0.04 1.49 1.56 1ogkD1 ILE 90 HG13 0.04 -0.11 0.03 -0.04 1.21 1.13 1ogkD1 ILE 90 HG23 0.33 -0.01 -0.06 -0.04 0.93 1.15 1ogkD1 ILE 90 HD13 0.06 0.03 0.16 -0.04 0.88 1.10 1ogkD1 GLN 91 H 0.06 0.12 -0.56 -0.55 8.47 7.54 1ogkD1 GLN 91 HA 0.14 0.13 0.61 -0.75 4.36 4.49 1ogkD1 GLN 91 HB2 0.62 0.10 0.09 -0.04 2.15 2.92 1ogkD1 GLN 91 HB3 0.11 0.11 0.15 -0.04 2.02 2.35 1ogkD1 GLN 91 HG2 0.46 -0.13 -0.27 -0.04 2.40 2.42 1ogkD1 GLN 91 HG3 0.18 -0.06 -0.05 -0.04 2.39 2.42 1ogkD1 GLN 91 HE21 0.11 0.37 0.14 -0.04 6.97 7.55 1ogkD1 GLN 91 HE22 0.13 -0.20 0.15 -0.04 7.69 7.74 1ogkD1 LYS 92 H 0.05 0.24 -0.46 -0.55 8.42 7.70 1ogkD1 LYS 92 HA 0.07 0.08 0.69 -0.75 4.32 4.40 1ogkD1 LYS 92 HB2 0.08 0.15 0.22 -0.04 1.87 2.28 1ogkD1 LYS 92 HB3 0.08 -0.07 0.22 -0.04 1.79 1.98 1ogkD1 LYS 92 HG2 0.15 -0.03 0.05 -0.04 1.46 1.58 1ogkD1 LYS 92 HG3 0.11 0.15 0.04 -0.04 1.46 1.72 1ogkD1 LYS 92 HD2 0.27 -0.12 0.02 -0.04 1.69 1.82 1ogkD1 LYS 92 HD3 0.15 -0.03 0.05 -0.04 1.68 1.81 1ogkD1 LYS 92 HE2 0.20 -0.04 0.01 -0.04 2.99 3.12 1ogkD1 LYS 92 HE3 0.48 0.03 0.10 -0.04 2.99 3.56 1ogkD1 ARG 93 H 0.03 0.57 -0.39 -0.55 8.46 8.12 1ogkD1 ARG 93 HA 0.02 0.13 0.58 -0.75 4.34 4.32 1ogkD1 ARG 93 HB2 0.01 0.10 -0.33 -0.04 1.90 1.64 1ogkD1 ARG 93 HB3 -0.02 0.03 -0.00 -0.04 1.80 1.76 1ogkD1 ARG 93 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.60 1ogkD1 ARG 93 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 1ogkD1 ARG 93 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1ogkD1 ARG 93 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 1ogkD1 ALA 104 HA 0.00 -0.04 0.14 -0.75 4.34 3.69 1ogkD1 ALA 104 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 1ogkD1 LEU 105 H 0.04 0.15 0.12 -0.55 8.37 8.13 1ogkD1 LEU 105 HA 0.04 0.22 0.64 -0.75 4.35 4.50 1ogkD1 LEU 105 HB2 0.14 0.09 0.07 -0.04 1.64 1.90 1ogkD1 LEU 105 HB3 0.08 0.01 0.18 -0.04 1.64 1.87 1ogkD1 LEU 105 HG 0.10 -0.14 0.03 -0.04 1.64 1.59 1ogkD1 LEU 105 HD13 0.39 0.00 -0.37 -0.04 0.93 0.91 1ogkD1 LEU 105 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 1ogkD1 LYS 106 H 0.05 0.13 0.12 -0.55 8.42 8.17 1ogkD1 LYS 106 HA 0.12 0.06 0.31 -0.75 4.32 4.05 1ogkD1 LYS 106 HB2 0.04 0.06 0.01 -0.04 1.87 1.94 1ogkD1 LYS 106 HB3 0.05 0.02 0.13 -0.04 1.79 1.94 1ogkD1 LYS 106 HG2 0.02 -0.12 -0.03 -0.04 1.46 1.29 1ogkD1 LYS 106 HG3 0.02 0.07 -0.03 -0.04 1.46 1.47 1ogkD1 LYS 106 HD2 0.02 0.04 0.05 -0.04 1.69 1.77 1ogkD1 LYS 106 HD3 0.04 -0.13 0.14 -0.04 1.68 1.69 1ogkD1 LYS 106 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1ogkD1 LYS 106 HE3 0.01 0.03 0.01 -0.04 2.99 3.01 1ogkD1 SER 107 H -0.01 0.13 -0.29 -0.55 8.46 7.74 1ogkD1 SER 107 HA -0.02 0.07 0.57 -0.75 4.49 4.35 1ogkD1 SER 107 HB2 -0.03 -0.01 0.02 -0.04 3.95 3.88 1ogkD1 SER 107 HB3 -0.08 0.10 -0.04 -0.04 3.93 3.86 1ogkD1 LEU 108 H -0.14 0.53 -0.03 -0.55 8.37 8.18 1ogkD1 LEU 108 HA -0.31 0.04 0.51 -0.75 4.35 3.83 1ogkD1 LEU 108 HB2 -0.31 0.52 0.24 -0.04 1.64 2.05 1ogkD1 LEU 108 HB3 -0.73 -0.09 -0.04 -0.04 1.64 0.74 1ogkD1 LEU 108 HG -2.80 -0.02 0.03 -0.04 1.64 -1.19 1ogkD1 LEU 108 HD13 -0.46 -0.02 -0.00 -0.04 0.93 0.41 1ogkD1 LEU 108 HD23 -0.51 0.03 0.11 -0.04 0.89 0.47 1ogkD1 LYS 109 H 0.05 0.24 -0.43 -0.55 8.42 7.72 1ogkD1 LYS 109 HA 0.24 0.00 0.48 -0.75 4.32 4.29 1ogkD1 LYS 109 HB2 0.26 -0.10 0.08 -0.04 1.87 2.07 1ogkD1 LYS 109 HB3 0.12 0.12 0.06 -0.04 1.79 2.05 1ogkD1 LYS 109 HG2 0.13 0.02 0.00 -0.04 1.46 1.58 1ogkD1 LYS 109 HG3 0.34 -0.01 0.08 -0.04 1.46 1.83 1ogkD1 LYS 109 HD2 0.05 0.04 -0.02 -0.04 1.69 1.72 1ogkD1 LYS 109 HD3 0.15 -0.02 0.01 -0.04 1.68 1.77 1ogkD1 LYS 109 HE2 0.08 -0.04 0.03 -0.04 2.99 3.02 1ogkD1 LYS 109 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 1ogkD1 GLU 110 H 0.01 0.29 -0.22 -0.55 8.60 8.14 1ogkD1 GLU 110 HA 0.03 0.19 0.89 -0.75 4.29 4.64 1ogkD1 GLU 110 HB2 -0.00 0.05 0.02 -0.04 2.09 2.12 1ogkD1 GLU 110 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 1ogkD1 GLU 110 HG2 0.02 -0.00 -0.05 -0.04 2.34 2.27 1ogkD1 GLU 110 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 1ogkD1 MET 111 H -0.04 0.22 -0.02 -0.55 8.47 8.08 1ogkD1 MET 111 HA -0.03 0.01 0.32 -0.75 4.52 4.06 1ogkD1 MET 111 HB2 -0.11 0.02 0.06 -0.04 2.15 2.08 1ogkD1 MET 111 HB3 -0.17 -0.01 0.18 -0.04 2.03 2.00 1ogkD1 MET 111 HG2 -0.21 -0.04 -0.05 -0.04 2.63 2.29 1ogkD1 MET 111 HG3 -0.07 0.08 -0.17 -0.04 2.56 2.36 1ogkD1 MET 111 HE3 -0.10 -0.01 -0.03 -0.04 2.10 1.92 1ogkD1 GLY 112 H 0.02 0.06 -0.56 -0.55 8.43 7.39 1ogkD1 GLY 112 HA2 0.03 0.03 0.19 -0.51 4.01 3.74 1ogkD1 GLY 112 HA3 0.02 0.10 0.50 -0.51 4.01 4.11 1ogkD1 PHE 113 H 0.05 -0.02 0.08 -0.55 8.34 7.90 1ogkD1 PHE 113 HA -0.19 0.10 0.43 -0.75 4.62 4.21 1ogkD1 PHE 113 HB2 -0.31 0.06 0.00 -0.04 3.15 2.86 1ogkD1 PHE 113 HB3 -0.81 -0.09 0.04 -0.04 3.06 2.16 1ogkD1 PHE 113 HD2 -0.88 -0.00 -0.09 -0.04 7.28 6.27 1ogkD1 PHE 113 HE2 -0.13 -0.01 -0.01 -0.04 7.38 7.19 1ogkD1 PHE 113 HZ -0.10 -0.03 -0.00 -0.04 7.32 7.14 1ogkD1 PHE 114 H -0.04 0.01 0.11 -0.55 8.34 7.86 1ogkD1 PHE 114 HA -0.08 0.13 0.49 -0.75 4.62 4.40 1ogkD1 PHE 114 HB2 0.06 0.01 -0.00 -0.04 3.15 3.18 1ogkD1 PHE 114 HB3 0.03 0.06 0.05 -0.04 3.06 3.16 1ogkD1 PHE 114 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.18 1ogkD1 PHE 114 HE2 0.00 -0.03 -0.25 -0.04 7.38 7.06 1ogkD1 PHE 114 HZ 0.20 -0.02 -0.12 -0.04 7.32 7.34 1ogkD1 CYS 115 H 0.18 0.21 0.15 -0.55 8.50 8.49 1ogkD1 CYS 115 HA 0.04 0.18 0.87 -0.75 4.58 4.92 1ogkD1 CYS 115 HB2 -0.03 0.02 -0.02 -0.04 2.97 2.89 1ogkD1 CYS 115 HB3 0.00 0.06 -0.22 -0.04 2.97 2.77 1ogkD1 ARG 116 H -0.08 0.23 0.17 -0.55 8.46 8.22 1ogkD1 ARG 116 HA -0.72 0.22 0.79 -0.75 4.34 3.87 1ogkD1 ARG 116 HB2 -0.13 -0.02 -0.09 -0.04 1.90 1.62 1ogkD1 ARG 116 HB3 -0.26 0.06 0.05 -0.04 1.80 1.61 1ogkD1 ARG 116 HG2 0.17 0.12 -0.23 -0.04 1.67 1.69 1ogkD1 ARG 116 HG3 0.04 -0.15 -0.26 -0.04 1.67 1.25 1ogkD1 ARG 116 HD2 0.08 0.01 -0.08 -0.04 3.22 3.19 1ogkD1 ARG 116 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.11 1ogkD1 PRO 117 HA -0.17 0.16 0.71 -0.51 4.44 4.63 1ogkD1 PRO 117 HB2 -0.18 0.04 -0.08 -0.04 2.28 2.02 1ogkD1 PRO 117 HB3 -0.16 -0.05 -0.05 -0.04 2.02 1.71 1ogkD1 PRO 117 HG2 -0.39 0.00 -0.06 -0.04 2.03 1.54 1ogkD1 PRO 117 HG3 -0.44 0.06 -0.12 -0.04 2.03 1.49 1ogkD1 PRO 117 HD2 -0.75 0.11 0.17 -0.04 3.68 3.17 1ogkD1 PRO 117 HD3 -1.87 0.20 0.18 -0.04 3.65 2.13 1ogkD1 PRO 118 HA -0.06 0.13 0.08 -0.51 4.44 4.08 1ogkD1 PRO 118 HB2 -0.04 -0.00 0.07 -0.04 2.28 2.27 1ogkD1 PRO 118 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 1ogkD1 PRO 118 HG2 -0.05 0.02 0.07 -0.04 2.03 2.03 1ogkD1 PRO 118 HG3 -0.06 0.08 0.06 -0.04 2.03 2.07 1ogkD1 PRO 118 HD2 -0.06 0.04 0.12 -0.04 3.68 3.74 1ogkD1 PRO 118 HD3 -0.09 0.17 0.22 -0.04 3.65 3.91 1ogkD1 ASP 140 HA -0.03 0.03 0.21 -0.75 4.63 4.09 1ogkD1 ASP 140 HB2 -0.02 -0.06 0.05 -0.04 2.71 2.64 1ogkD1 ASP 140 HB3 -0.02 0.05 -0.07 -0.04 2.70 2.63 1ogkD1 GLU 141 H -0.02 0.20 0.12 -0.55 8.60 8.35 1ogkD1 GLU 141 HA -0.04 0.12 0.49 -0.75 4.29 4.10 1ogkD1 GLU 141 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 1ogkD1 GLU 141 HB3 -0.00 0.03 0.14 -0.04 1.99 2.11 1ogkD1 GLU 141 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.35 1ogkD1 GLU 141 HG3 -0.02 0.04 -0.19 -0.04 2.34 2.12 1ogkD1 LEU 142 H -0.06 0.13 -0.12 -0.55 8.37 7.78 1ogkD1 LEU 142 HA -0.15 0.12 0.62 -0.75 4.35 4.18 1ogkD1 LEU 142 HB2 -0.06 -0.04 0.07 -0.04 1.64 1.58 1ogkD1 LEU 142 HB3 -0.06 0.02 0.02 -0.04 1.64 1.59 1ogkD1 LEU 142 HG -0.04 0.00 -0.04 -0.04 1.64 1.51 1ogkD1 LEU 142 HD13 -0.06 -0.00 -0.34 -0.04 0.93 0.49 1ogkD1 LEU 142 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.69 1ogkD1 LEU 143 H -0.09 0.14 -0.33 -0.55 8.37 7.54 1ogkD1 LEU 143 HA -0.15 0.04 0.25 -0.75 4.35 3.73 1ogkD1 LEU 143 HB2 -0.06 0.05 0.11 -0.04 1.64 1.69 1ogkD1 LEU 143 HB3 -0.06 0.03 0.08 -0.04 1.64 1.65 1ogkD1 LEU 143 HG -0.03 -0.06 -0.06 -0.04 1.64 1.45 1ogkD1 LEU 143 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1ogkD1 LEU 143 HD23 0.06 0.00 0.01 -0.04 0.89 0.91 1ogkD1 GLU 144 H -0.16 0.24 -0.35 -0.55 8.60 7.78 1ogkD1 GLU 144 HA -0.21 0.11 0.88 -0.75 4.29 4.31 1ogkD1 GLU 144 HB2 -0.07 -0.04 0.08 -0.04 2.09 2.01 1ogkD1 GLU 144 HB3 -0.10 0.03 0.13 -0.04 1.99 2.00 1ogkD1 GLU 144 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1ogkD1 GLU 144 HG3 -0.06 0.03 -0.23 -0.04 2.34 2.04 1ogkD1 LEU 145 H -0.30 0.17 -0.30 -0.55 8.37 7.39 1ogkD1 LEU 145 HA -0.26 0.07 0.39 -0.75 4.35 3.81 1ogkD1 LEU 145 HB2 -0.35 0.12 -0.01 -0.04 1.64 1.36 1ogkD1 LEU 145 HB3 -0.39 -0.07 0.00 -0.04 1.64 1.14 1ogkD1 LEU 145 HG -0.37 0.20 0.14 -0.04 1.64 1.56 1ogkD1 LEU 145 HD13 -0.60 -0.04 -0.03 -0.04 0.93 0.21 1ogkD1 LEU 145 HD23 -0.82 -0.03 -0.06 -0.04 0.89 -0.07 1ogkD1 MET 146 H -0.52 0.08 -0.47 -0.55 8.47 7.01 1ogkD1 MET 146 HA -0.51 0.05 0.52 -0.75 4.52 3.82 1ogkD1 MET 146 HB2 -0.57 0.08 -0.04 -0.04 2.15 1.58 1ogkD1 MET 146 HB3 -0.87 -0.09 -0.04 -0.04 2.03 1.00 1ogkD1 MET 146 HG2 -0.29 0.13 -0.05 -0.04 2.63 2.37 1ogkD1 MET 146 HG3 -0.14 -0.07 -0.09 -0.04 2.56 2.22 1ogkD1 MET 146 HE3 0.10 -0.01 0.00 -0.04 2.10 2.15 1ogkD1 PHE 147 H -0.56 0.16 0.10 -0.55 8.34 7.49 1ogkD1 PHE 147 HA -0.36 0.13 0.72 -0.75 4.62 4.36 1ogkD1 PHE 147 HB2 -0.17 0.01 0.10 -0.04 3.15 3.04 1ogkD1 PHE 147 HB3 -0.13 -0.03 0.01 -0.04 3.06 2.87 1ogkD1 PHE 147 HD2 -0.15 -0.11 -0.03 -0.04 7.28 6.95 1ogkD1 PHE 147 HE2 -0.10 0.03 0.06 -0.04 7.38 7.33 1ogkD1 PHE 147 HZ -0.07 -0.05 -0.04 -0.04 7.32 7.12 1ogkD1 PHE 148 H 0.01 0.30 0.14 -0.55 8.34 8.23 1ogkD1 PHE 148 HA 0.07 0.03 0.67 -0.75 4.62 4.64 1ogkD1 PHE 148 HB2 0.03 0.07 0.01 -0.04 3.15 3.22 1ogkD1 PHE 148 HB3 0.04 -0.07 0.03 -0.04 3.06 3.03 1ogkD1 PHE 148 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.16 1ogkD1 PHE 148 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.20 1ogkD1 PHE 148 HZ -0.07 -0.01 -0.15 -0.04 7.32 7.06 1ogkD1 PRO 149 HA 0.26 0.06 0.38 -0.51 4.44 4.63 1ogkD1 PRO 149 HB2 0.11 -0.15 0.04 -0.04 2.28 2.25 1ogkD1 PRO 149 HB3 0.10 0.13 0.08 -0.04 2.02 2.30 1ogkD1 PRO 149 HG2 0.08 0.02 0.12 -0.04 2.03 2.21 1ogkD1 PRO 149 HG3 0.09 0.10 0.12 -0.04 2.03 2.30 1ogkD1 PRO 149 HD2 0.10 -0.01 0.10 -0.04 3.68 3.84 1ogkD1 PRO 149 HD3 0.10 0.25 0.58 -0.04 3.65 4.55 1ogkD1 LEU 150 H 0.30 0.17 0.13 -0.55 8.37 8.43 1ogkD1 LEU 150 HA 0.20 0.18 0.43 -0.75 4.35 4.41 1ogkD1 LEU 150 HB2 0.27 -0.05 0.08 -0.04 1.64 1.90 1ogkD1 LEU 150 HB3 0.32 0.04 0.14 -0.04 1.64 2.09 1ogkD1 LEU 150 HG 0.36 0.01 0.06 -0.04 1.64 2.03 1ogkD1 LEU 150 HD13 0.17 -0.02 0.01 -0.04 0.93 1.05 1ogkD1 LEU 150 HD23 0.42 -0.01 0.08 -0.04 0.89 1.34 1ogkD1 THR 151 H 0.16 -0.14 -0.90 -0.55 8.28 6.85 1ogkD1 THR 151 HA 0.14 0.11 0.60 -0.75 4.39 4.49 1ogkD1 THR 151 HB 0.09 -0.06 0.00 -0.04 4.32 4.31 1ogkD1 THR 151 HG23 0.08 0.00 -0.14 -0.04 1.22 1.11 1ogkD1 GLU 152 H 0.13 0.43 -0.03 -0.55 8.60 8.59 1ogkD1 GLU 152 HA 0.13 0.19 0.80 -0.75 4.29 4.65 1ogkD1 GLU 152 HB2 0.07 -0.07 0.07 -0.04 2.09 2.12 1ogkD1 GLU 152 HB3 0.07 0.05 0.04 -0.04 1.99 2.11 1ogkD1 GLU 152 HG2 0.09 0.20 0.13 -0.04 2.34 2.71 1ogkD1 GLU 152 HG3 0.06 -0.13 -0.05 -0.04 2.34 2.17 1ogkD1 VAL 153 H 0.12 0.20 0.14 -0.55 8.24 8.15 1ogkD1 VAL 153 HA -0.00 0.11 0.15 -0.75 4.13 3.63 1ogkD1 VAL 153 HB 0.11 -0.04 0.13 -0.04 2.12 2.27 1ogkD1 VAL 153 HG13 0.14 0.04 -0.22 -0.04 0.97 0.89 1ogkD1 VAL 153 HG23 0.27 0.08 0.01 -0.04 0.95 1.27 1ogkD1 ALA 154 H 0.04 0.11 -0.07 -0.55 8.40 7.94 1ogkD1 ALA 154 HA -0.01 0.09 0.30 -0.75 4.34 3.97 1ogkD1 ALA 154 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1ogkD1 SER 155 H 0.00 0.11 -0.43 -0.55 8.46 7.61 1ogkD1 SER 155 HA -0.07 0.05 0.21 -0.75 4.49 3.93 1ogkD1 SER 155 HB2 0.08 0.16 -0.17 -0.04 3.95 3.97 1ogkD1 SER 155 HB3 0.08 -0.02 -0.31 -0.04 3.93 3.64 1ogkD1 ALA 156 H -0.06 0.36 -0.13 -0.55 8.40 8.02 1ogkD1 ALA 156 HA 0.06 0.04 0.65 -0.75 4.34 4.34 1ogkD1 ALA 156 HB3 -0.34 0.03 0.03 -0.04 1.41 1.08 1ogkD1 VAL 157 H -0.10 0.61 -0.11 -0.55 8.24 8.09 1ogkD1 VAL 157 HA -0.10 0.05 0.52 -0.75 4.13 3.85 1ogkD1 VAL 157 HB -0.05 0.19 0.08 -0.04 2.12 2.29 1ogkD1 VAL 157 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 1ogkD1 VAL 157 HG23 -0.08 -0.01 -0.05 -0.04 0.95 0.77 1ogkD1 ALA 158 H -0.07 0.38 -0.10 -0.55 8.40 8.06 1ogkD1 ALA 158 HA -0.06 0.06 0.46 -0.75 4.34 4.04 1ogkD1 ALA 158 HB3 -0.17 0.07 -0.08 -0.04 1.41 1.19 1ogkD1 THR 159 H 0.00 0.48 -0.08 -0.55 8.28 8.13 1ogkD1 THR 159 HA -0.11 0.18 0.38 -0.75 4.39 4.08 1ogkD1 THR 159 HB -0.15 0.04 0.25 -0.04 4.32 4.41 1ogkD1 THR 159 HG23 -0.66 -0.03 -0.08 -0.04 1.22 0.40 1ogkD1 PHE 160 H 0.06 0.47 -0.39 -0.55 8.34 7.93 1ogkD1 PHE 160 HA -0.03 -0.02 0.66 -0.75 4.62 4.48 1ogkD1 PHE 160 HB2 -0.07 0.21 0.09 -0.04 3.15 3.33 1ogkD1 PHE 160 HB3 -0.03 -0.04 0.09 -0.04 3.06 3.04 1ogkD1 PHE 160 HD2 -0.02 0.18 0.07 -0.04 7.28 7.46 1ogkD1 PHE 160 HE2 0.07 -0.02 -0.01 -0.04 7.38 7.38 1ogkD1 PHE 160 HZ 0.11 -0.04 -0.02 -0.04 7.32 7.33 1ogkD1 ARG 161 H 0.00 0.45 -0.27 -0.55 8.46 8.09 1ogkD1 ARG 161 HA -0.03 0.02 0.63 -0.75 4.34 4.21 1ogkD1 ARG 161 HB2 -0.04 0.21 0.25 -0.04 1.90 2.29 1ogkD1 ARG 161 HB3 -0.04 -0.05 -0.02 -0.04 1.80 1.65 1ogkD1 ARG 161 HG2 -0.09 -0.04 0.06 -0.04 1.67 1.56 1ogkD1 ARG 161 HG3 -0.07 -0.00 -0.01 -0.04 1.67 1.54 1ogkD1 ARG 161 HD2 -0.07 -0.05 0.05 -0.04 3.22 3.12 1ogkD1 ARG 161 HD3 -0.09 -0.03 -0.00 -0.04 3.22 3.06 1ogkD1 ASN 162 H -0.05 0.40 -0.41 -0.55 8.53 7.92 1ogkD1 ASN 162 HA 0.02 0.04 0.62 -0.75 4.76 4.69 1ogkD1 ASN 162 HB2 -0.11 0.31 0.17 -0.04 2.88 3.20 1ogkD1 ASN 162 HB3 -0.22 -0.10 -0.05 -0.04 2.79 2.38 1ogkD1 ASN 162 HD21 0.17 0.11 0.12 -0.04 7.03 7.39 1ogkD1 ASN 162 HD22 0.04 0.40 0.07 -0.04 7.74 8.20 1ogkD1 ILE 163 H -0.12 0.52 0.16 -0.55 8.25 8.27 1ogkD1 ILE 163 HA -0.07 0.01 0.48 -0.75 4.18 3.85 1ogkD1 ILE 163 HB 0.12 0.10 0.12 -0.04 1.89 2.19 1ogkD1 ILE 163 HG12 -0.38 0.32 0.07 -0.04 1.49 1.46 1ogkD1 ILE 163 HG13 -0.21 -0.03 -0.03 -0.04 1.21 0.90 1ogkD1 ILE 163 HG23 0.11 -0.02 -0.11 -0.04 0.93 0.87 1ogkD1 ILE 163 HD13 -0.14 -0.03 -0.02 -0.04 0.88 0.65 1ogkD1 ILE 164 H 0.01 0.38 -0.50 -0.55 8.25 7.58 1ogkD1 ILE 164 HA -0.02 0.01 0.38 -0.75 4.18 3.81 1ogkD1 ILE 164 HB -0.03 0.15 0.05 -0.04 1.89 2.02 1ogkD1 ILE 164 HG12 0.01 -0.09 0.05 -0.04 1.49 1.42 1ogkD1 ILE 164 HG13 0.02 0.28 0.12 -0.04 1.21 1.59 1ogkD1 ILE 164 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.60 1ogkD1 ILE 164 HD13 -0.03 0.00 0.05 -0.04 0.88 0.86 1ogkD1 GLN 165 H -0.05 0.43 -0.20 -0.55 8.47 8.10 1ogkD1 GLN 165 HA -0.20 0.01 0.41 -0.75 4.36 3.82 1ogkD1 GLN 165 HB2 -0.15 0.21 0.17 -0.04 2.15 2.33 1ogkD1 GLN 165 HB3 0.10 -0.01 0.02 -0.04 2.02 2.09 1ogkD1 GLN 165 HG2 -1.05 0.11 -0.13 -0.04 2.40 1.29 1ogkD1 GLN 165 HG3 -1.61 -0.09 0.00 -0.04 2.39 0.65 1ogkD1 GLN 165 HE21 -0.27 -0.03 0.01 -0.04 6.97 6.64 1ogkD1 GLN 165 HE22 -1.10 0.02 0.01 -0.04 7.69 6.59 1ogkD1 LEU 166 H -0.02 0.55 -0.51 -0.55 8.37 7.84 1ogkD1 LEU 166 HA 0.10 0.02 0.53 -0.75 4.35 4.25 1ogkD1 LEU 166 HB2 -0.06 0.19 0.16 -0.04 1.64 1.88 1ogkD1 LEU 166 HB3 -0.07 -0.06 -0.11 -0.04 1.64 1.36 1ogkD1 LEU 166 HG -0.05 -0.10 -0.05 -0.04 1.64 1.40 1ogkD1 LEU 166 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.77 1ogkD1 LEU 166 HD23 -0.15 0.00 -0.17 -0.04 0.89 0.53 1ogkD1 ALA 167 H -0.09 0.56 -0.12 -0.55 8.40 8.20 1ogkD1 ALA 167 HA -0.40 -0.11 0.18 -0.75 4.34 3.26 1ogkD1 ALA 167 HB3 -0.07 0.03 0.09 -0.04 1.41 1.41 1ogkD1 SER 168 H -0.15 0.40 -0.39 -0.55 8.46 7.78 1ogkD1 SER 168 HA -0.34 0.03 0.50 -0.75 4.49 3.93 1ogkD1 SER 168 HB2 -0.12 -0.03 0.04 -0.04 3.95 3.81 1ogkD1 SER 168 HB3 -0.12 0.11 0.08 -0.04 3.93 3.95 1ogkD1 ILE 169 H -0.06 0.33 -0.22 -0.55 8.25 7.75 1ogkD1 ILE 169 HA 0.02 0.12 0.64 -0.75 4.18 4.20 1ogkD1 ILE 169 HB 0.12 -0.05 0.17 -0.04 1.89 2.09 1ogkD1 ILE 169 HG12 0.18 0.26 0.22 -0.04 1.49 2.10 1ogkD1 ILE 169 HG13 0.06 -0.00 0.02 -0.04 1.21 1.24 1ogkD1 ILE 169 HG23 0.24 0.00 0.04 -0.04 0.93 1.17 1ogkD1 ILE 169 HD13 0.30 -0.04 0.03 -0.04 0.88 1.13 1ogkD1 TYR 170 H -0.64 0.34 -1.09 -0.55 8.29 6.35 1ogkD1 TYR 170 HA -0.60 0.06 0.21 -0.75 4.56 3.48 1ogkD1 TYR 170 HB2 0.09 0.04 -0.13 -0.04 3.06 3.02 1ogkD1 TYR 170 HB3 0.30 -0.06 0.11 -0.04 2.98 3.29 1ogkD1 TYR 170 HD2 0.16 -0.06 -0.11 -0.04 7.15 7.11 1ogkD1 TYR 170 HE2 0.08 -0.10 0.02 -0.04 6.85 6.81 1ogkD1 ARG 171 H -0.21 0.41 -0.56 -0.55 8.46 7.55 1ogkD1 ARG 171 HA 0.05 0.14 0.67 -0.75 4.34 4.44 1ogkD1 ARG 171 HB2 -0.03 0.02 0.10 -0.04 1.90 1.95 1ogkD1 ARG 171 HB3 0.02 -0.20 0.16 -0.04 1.80 1.73 1ogkD1 ARG 171 HG2 0.05 0.55 -0.01 -0.04 1.67 2.21 1ogkD1 ARG 171 HG3 0.08 -0.09 0.03 -0.04 1.67 1.65 1ogkD1 ARG 171 HD2 0.08 -0.01 -0.03 -0.04 3.22 3.22 1ogkD1 ARG 171 HD3 0.09 0.08 -0.00 -0.04 3.22 3.34 1ogkD1 PHE 172 H 0.07 0.50 -0.33 -0.55 8.34 8.03 1ogkD1 PHE 172 HA 0.06 0.04 0.29 -0.75 4.62 4.26 1ogkD1 PHE 172 HB2 0.07 0.06 -0.13 -0.04 3.15 3.11 1ogkD1 PHE 172 HB3 0.05 0.05 0.14 -0.04 3.06 3.26 1ogkD1 PHE 172 HD2 0.13 0.05 -0.05 -0.04 7.28 7.38 1ogkD1 PHE 172 HE2 0.25 0.01 -0.13 -0.04 7.38 7.47 1ogkD1 PHE 172 HZ 0.28 0.09 0.05 -0.04 7.32 7.69 1ogkD1 ASP 173 H 0.15 0.13 -0.40 -0.55 8.40 7.73 1ogkD1 ASP 173 HA 0.08 0.12 0.60 -0.75 4.63 4.67 1ogkD1 ASP 173 HB2 0.05 0.03 -0.01 -0.04 2.71 2.74 1ogkD1 ASP 173 HB3 0.09 0.08 0.06 -0.04 2.70 2.89 1ogkD1 LEU 174 H 0.03 0.22 -0.11 -0.55 8.37 7.96 1ogkD1 LEU 174 HA 0.00 0.05 0.46 -0.75 4.35 4.10 1ogkD1 LEU 174 HB2 -0.02 0.17 0.08 -0.04 1.64 1.83 1ogkD1 LEU 174 HB3 -0.04 -0.00 -0.01 -0.04 1.64 1.54 1ogkD1 LEU 174 HG 0.02 -0.05 0.03 -0.04 1.64 1.60 1ogkD1 LEU 174 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1ogkD1 LEU 174 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1ogkD1 ILE 175 H 0.02 0.34 -0.23 -0.55 8.25 7.83 1ogkD1 ILE 175 HA 0.00 0.06 0.42 -0.75 4.18 3.91 1ogkD1 ILE 175 HB 0.09 0.04 0.08 -0.04 1.89 2.07 1ogkD1 ILE 175 HG12 -0.01 0.02 0.01 -0.04 1.49 1.47 1ogkD1 ILE 175 HG13 -0.04 0.08 -0.10 -0.04 1.21 1.10 1ogkD1 ILE 175 HG23 0.12 0.00 -0.18 -0.04 0.93 0.83 1ogkD1 ILE 175 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.67 1ogkD1 THR 176 H 0.07 0.44 -0.18 -0.55 8.28 8.06 1ogkD1 THR 176 HA 0.05 -0.00 0.29 -0.75 4.39 3.98 1ogkD1 THR 176 HB 0.04 0.09 0.14 -0.04 4.32 4.54 1ogkD1 THR 176 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.03 1ogkD1 LYS 177 H 0.02 0.43 -0.18 -0.55 8.42 8.14 1ogkD1 LYS 177 HA 0.01 -0.02 0.32 -0.75 4.32 3.88 1ogkD1 LYS 177 HB2 0.01 0.10 0.13 -0.04 1.87 2.07 1ogkD1 LYS 177 HB3 -0.00 0.08 0.06 -0.04 1.79 1.89 1ogkD1 LYS 177 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 1ogkD1 LYS 177 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 1ogkD1 LYS 177 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.65 1ogkD1 LYS 177 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1ogkD1 LYS 177 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1ogkD1 LYS 177 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1ogkD1 GLY 178 H 0.01 0.45 -0.58 -0.55 8.43 7.76 1ogkD1 GLY 178 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.80 1ogkD1 GLY 178 HA3 -0.03 0.10 0.34 -0.51 4.01 3.91 1ogkD1 LEU 179 H 0.06 0.62 0.11 -0.55 8.37 8.61 1ogkD1 LEU 179 HA 0.17 -0.01 0.44 -0.75 4.35 4.19 1ogkD1 LEU 179 HB2 0.08 0.12 0.03 -0.04 1.64 1.83 1ogkD1 LEU 179 HB3 0.15 -0.03 0.03 -0.04 1.64 1.76 1ogkD1 LEU 179 HG 0.11 0.23 -0.09 -0.04 1.64 1.85 1ogkD1 LEU 179 HD13 0.13 0.03 -0.15 -0.04 0.93 0.91 1ogkD1 LEU 179 HD23 0.26 -0.02 -0.00 -0.04 0.89 1.09 1ogkD1 LEU 180 H 0.03 0.44 -0.52 -0.55 8.37 7.78 1ogkD1 LEU 180 HA -0.03 -0.00 0.58 -0.75 4.35 4.14 1ogkD1 LEU 180 HB2 -0.00 0.23 0.08 -0.04 1.64 1.91 1ogkD1 LEU 180 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.52 1ogkD1 LEU 180 HG -0.00 0.02 -0.08 -0.04 1.64 1.54 1ogkD1 LEU 180 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 1ogkD1 LEU 180 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 1ogkD1 LEU 181 H 0.03 0.51 0.07 -0.55 8.37 8.43 1ogkD1 LEU 181 HA -0.04 0.04 0.60 -0.75 4.35 4.20 1ogkD1 LEU 181 HB2 0.11 0.20 0.19 -0.04 1.64 2.10 1ogkD1 LEU 181 HB3 0.14 -0.05 -0.01 -0.04 1.64 1.67 1ogkD1 LEU 181 HG 0.08 -0.02 0.01 -0.04 1.64 1.67 1ogkD1 LEU 181 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1ogkD1 LEU 181 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1ogkD1 ALA 182 H 0.10 0.40 -0.34 -0.55 8.40 8.01 1ogkD1 ALA 182 HA 0.21 0.00 0.47 -0.75 4.34 4.27 1ogkD1 ALA 182 HB3 0.27 0.12 0.08 -0.04 1.41 1.83 1ogkD1 ALA 183 H 0.03 0.36 -0.16 -0.55 8.40 8.09 1ogkD1 ALA 183 HA 0.17 0.02 0.38 -0.75 4.34 4.16 1ogkD1 ALA 183 HB3 -0.49 0.06 0.12 -0.04 1.41 1.06 1ogkD1 GLN 184 H -0.05 0.28 -0.47 -0.55 8.47 7.68 1ogkD1 GLN 184 HA -0.04 0.09 0.71 -0.75 4.36 4.37 1ogkD1 GLN 184 HB2 -0.12 0.13 0.09 -0.04 2.15 2.20 1ogkD1 GLN 184 HB3 -0.07 -0.03 0.07 -0.04 2.02 1.94 1ogkD1 GLN 184 HG2 -0.06 -0.07 -0.02 -0.04 2.40 2.21 1ogkD1 GLN 184 HG3 -0.06 0.14 0.11 -0.04 2.39 2.54 1ogkD1 GLN 184 HE21 -0.03 -0.03 0.00 -0.04 6.97 6.88 1ogkD1 GLN 184 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.58 1ogkD1 ASP 185 H -0.11 0.31 -0.17 -0.55 8.40 7.88 1ogkD1 ASP 185 HA -0.13 0.12 0.69 -0.75 4.63 4.56 1ogkD1 ASP 185 HB2 -0.68 0.10 0.15 -0.04 2.71 2.23 1ogkD1 ASP 185 HB3 -0.10 0.03 0.25 -0.04 2.70 2.84 1ogkD1 LEU 186 H 0.12 0.57 0.10 -0.55 8.37 8.61 1ogkD1 LEU 186 HA 0.08 0.05 0.43 -0.75 4.35 4.16 1ogkD1 LEU 186 HB2 0.27 0.21 0.08 -0.04 1.64 2.16 1ogkD1 LEU 186 HB3 0.19 -0.04 -0.07 -0.04 1.64 1.68 1ogkD1 LEU 186 HG 0.02 0.01 -0.03 -0.04 1.64 1.59 1ogkD1 LEU 186 HD13 0.18 0.02 -0.18 -0.04 0.93 0.92 1ogkD1 LEU 186 HD23 -0.09 0.00 -0.09 -0.04 0.89 0.67 1ogkD1 ASP 187 H 0.10 -0.02 -1.20 -0.55 8.40 6.74 1ogkD1 ASP 187 HA 0.07 0.08 0.29 -0.75 4.63 4.32 1ogkD1 ASP 187 HB2 0.04 0.17 -0.15 -0.04 2.71 2.73 1ogkD1 ASP 187 HB3 0.06 -0.01 -0.17 -0.04 2.70 2.54 1ogkD1 PHE 188 H 0.30 0.37 0.01 -0.55 8.34 8.47 1ogkD1 PHE 188 HA 0.07 0.12 0.62 -0.75 4.62 4.69 1ogkD1 PHE 188 HB2 0.18 -0.08 0.03 -0.04 3.15 3.24 1ogkD1 PHE 188 HB3 0.03 0.17 -0.05 -0.04 3.06 3.16 1ogkD1 PHE 188 HD2 0.05 0.03 -0.29 -0.04 7.28 7.03 1ogkD1 PHE 188 HE2 -0.02 0.05 -0.16 -0.04 7.38 7.20 1ogkD1 PHE 188 HZ 0.03 0.02 -0.07 -0.04 7.32 7.26 1ogkD1 ASN 189 H 0.25 0.21 0.03 -0.55 8.53 8.47 1ogkD1 ASN 189 HA -0.01 0.10 0.59 -0.75 4.76 4.68 1ogkD1 ASN 189 HB2 0.09 0.09 0.04 -0.04 2.88 3.06 1ogkD1 ASN 189 HB3 0.10 0.02 0.12 -0.04 2.79 2.98 1ogkD1 ASN 189 HD21 0.07 0.12 -0.16 -0.04 7.03 7.02 1ogkD1 ASN 189 HD22 0.05 0.12 -0.31 -0.04 7.74 7.56 1ogkD1 LEU 190 H -0.30 0.39 0.10 -0.55 8.37 8.02 1ogkD1 LEU 190 HA -0.19 0.08 0.24 -0.75 4.35 3.72 1ogkD1 LEU 190 HB2 -0.42 0.07 0.10 -0.04 1.64 1.34 1ogkD1 LEU 190 HB3 -0.13 -0.01 -0.02 -0.04 1.64 1.45 1ogkD1 LEU 190 HG -0.10 0.00 -0.08 -0.04 1.64 1.43 1ogkD1 LEU 190 HD13 -0.04 0.02 -0.15 -0.04 0.93 0.71 1ogkD1 LEU 190 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 1ogkD1 VAL 191 H -0.02 0.08 -0.26 -0.55 8.24 7.50 1ogkD1 VAL 191 HA -0.03 0.11 0.16 -0.75 4.13 3.61 1ogkD1 VAL 191 HB 0.10 -0.04 -0.01 -0.04 2.12 2.12 1ogkD1 VAL 191 HG13 0.13 0.04 -0.15 -0.04 0.97 0.95 1ogkD1 VAL 191 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 1ogkD1 GLY 192 H 0.02 0.07 -0.22 -0.55 8.43 7.76 1ogkD1 GLY 192 HA2 -0.08 0.07 0.38 -0.51 4.01 3.87 1ogkD1 GLY 192 HA3 -0.06 0.10 0.24 -0.51 4.01 3.79 1ogkD1 TYR 193 H 0.11 0.40 -0.24 -0.55 8.29 8.01 1ogkD1 TYR 193 HA 0.04 -0.03 0.33 -0.75 4.56 4.15 1ogkD1 TYR 193 HB2 0.16 0.16 0.03 -0.04 3.06 3.38 1ogkD1 TYR 193 HB3 0.13 -0.03 -0.06 -0.04 2.98 2.99 1ogkD1 TYR 193 HD2 0.21 0.07 -0.10 -0.04 7.15 7.29 1ogkD1 TYR 193 HE2 0.27 -0.03 -0.10 -0.04 6.85 6.95 1ogkD1 TYR 194 H 0.12 0.45 -0.33 -0.55 8.29 7.98 1ogkD1 TYR 194 HA 0.08 0.03 0.44 -0.75 4.56 4.35 1ogkD1 TYR 194 HB2 -0.10 -0.02 0.04 -0.04 3.06 2.93 1ogkD1 TYR 194 HB3 -0.26 0.12 0.11 -0.04 2.98 2.91 1ogkD1 TYR 194 HD2 -0.40 0.01 -0.20 -0.04 7.15 6.51 1ogkD1 TYR 194 HE2 -0.83 0.01 -0.11 -0.04 6.85 5.88 1ogkD1 VAL 195 H -0.14 0.49 -0.06 -0.55 8.24 7.97 1ogkD1 VAL 195 HA -0.25 0.07 0.50 -0.75 4.13 3.69 1ogkD1 VAL 195 HB -0.26 0.07 0.11 -0.04 2.12 2.00 1ogkD1 VAL 195 HG13 -0.10 -0.03 0.09 -0.04 0.97 0.89 1ogkD1 VAL 195 HG23 -1.15 0.06 0.02 -0.04 0.95 -0.16 1ogkD1 ALA 196 H -0.08 0.27 -0.42 -0.55 8.40 7.62 1ogkD1 ALA 196 HA -0.09 0.10 0.53 -0.75 4.34 4.13 1ogkD1 ALA 196 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 1ogkD1 LYS 197 H -0.03 0.61 0.11 -0.55 8.42 8.55 1ogkD1 LYS 197 HA -0.16 -0.01 0.45 -0.75 4.32 3.85 1ogkD1 LYS 197 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 1ogkD1 LYS 197 HB3 -0.10 0.12 0.02 -0.04 1.79 1.79 1ogkD1 LYS 197 HG2 -0.29 0.03 -0.07 -0.04 1.46 1.09 1ogkD1 LYS 197 HG3 -0.42 -0.02 -0.06 -0.04 1.46 0.92 1ogkD1 LYS 197 HD2 -0.16 -0.04 0.04 -0.04 1.69 1.48 1ogkD1 LYS 197 HD3 -0.10 -0.02 0.01 -0.04 1.68 1.54 1ogkD1 LYS 197 HE2 -0.25 0.03 -0.02 -0.04 2.99 2.71 1ogkD1 LYS 197 HE3 -0.15 -0.03 -0.04 -0.04 2.99 2.72 1ogkD1 TYR 198 H -0.14 0.34 -0.58 -0.55 8.29 7.36 1ogkD1 TYR 198 HA -0.12 0.04 0.39 -0.75 4.56 4.11 1ogkD1 TYR 198 HB2 -0.73 0.16 0.13 -0.04 3.06 2.58 1ogkD1 TYR 198 HB3 -0.32 0.03 0.11 -0.04 2.98 2.76 1ogkD1 TYR 198 HD2 -0.16 -0.00 0.03 -0.04 7.15 6.98 1ogkD1 TYR 198 HE2 -0.06 0.00 0.04 -0.04 6.85 6.78 1ogkD1 THR 199 H -0.19 0.41 -0.17 -0.55 8.28 7.77 1ogkD1 THR 199 HA -0.71 0.05 0.32 -0.75 4.39 3.29 1ogkD1 THR 199 HB -0.28 -0.03 0.14 -0.04 4.32 4.11 1ogkD1 THR 199 HG23 -0.13 0.09 0.19 -0.04 1.22 1.32 1ogkD1 LEU 200 H -0.37 0.19 -0.79 -0.55 8.37 6.86 1ogkD1 LEU 200 HA -0.62 0.10 0.78 -0.75 4.35 3.86 1ogkD1 LEU 200 HB2 -0.43 0.01 -0.01 -0.04 1.64 1.17 1ogkD1 LEU 200 HB3 -0.31 0.09 0.08 -0.04 1.64 1.46 1ogkD1 LEU 200 HG -0.34 0.03 -0.33 -0.04 1.64 0.96 1ogkD1 LEU 200 HD13 -0.69 -0.02 -0.03 -0.04 0.93 0.15 1ogkD1 LEU 200 HD23 -0.13 -0.03 -0.14 -0.04 0.89 0.55 1ogkD1 ASN 201 H -0.34 0.58 0.02 -0.55 8.53 8.24 1ogkD1 ASN 201 HA -0.35 -0.03 0.43 -0.75 4.76 4.07 1ogkD1 ASN 201 HB2 -0.24 0.19 0.31 -0.04 2.88 3.09 1ogkD1 ASN 201 HB3 -0.21 -0.05 0.04 -0.04 2.79 2.52 1ogkD1 ASN 201 HD21 -0.30 -0.04 -0.00 -0.04 7.03 6.65 1ogkD1 ASN 201 HD22 -0.27 -0.03 0.06 -0.04 7.74 7.46 1ogkD1 GLN 202 H -0.39 0.36 -0.26 -0.55 8.47 7.64 1ogkD1 GLN 202 HA -0.00 0.08 0.55 -0.75 4.36 4.24 1ogkD1 GLN 202 HB2 -0.41 -0.01 0.05 -0.04 2.15 1.74 1ogkD1 GLN 202 HB3 -0.06 0.02 -0.09 -0.04 2.02 1.86 1ogkD1 GLN 202 HG2 0.07 0.01 -0.01 -0.04 2.40 2.43 1ogkD1 GLN 202 HG3 -0.41 0.08 -0.01 -0.04 2.39 2.01 1ogkD1 GLN 202 HE21 -0.01 -0.11 -0.16 -0.04 6.97 6.64 1ogkD1 GLN 202 HE22 -0.41 0.02 -0.09 -0.04 7.69 7.17 1ogkD1 ILE 203 H -0.43 0.30 -0.21 -0.55 8.25 7.37 1ogkD1 ILE 203 HA -0.10 0.04 0.30 -0.75 4.18 3.67 1ogkD1 ILE 203 HB -0.15 0.03 0.08 -0.04 1.89 1.81 1ogkD1 ILE 203 HG12 -0.95 -0.03 0.02 -0.04 1.49 0.49 1ogkD1 ILE 203 HG13 -0.54 0.05 0.00 -0.04 1.21 0.68 1ogkD1 ILE 203 HG23 -0.58 0.11 0.17 -0.04 0.93 0.59 1ogkD1 ILE 203 HD13 -0.12 -0.01 -0.22 -0.04 0.88 0.49 1ogkD1 ARG 204 H -0.43 0.51 -0.52 -0.55 8.46 7.47 1ogkD1 ARG 204 HA -0.87 0.02 0.27 -0.75 4.34 3.01 1ogkD1 ARG 204 HB2 -0.55 0.28 0.02 -0.04 1.90 1.61 1ogkD1 ARG 204 HB3 -0.89 -0.11 -0.08 -0.04 1.80 0.69 1ogkD1 ARG 204 HG2 -1.11 -0.04 -0.03 -0.04 1.67 0.45 1ogkD1 ARG 204 HG3 -0.57 0.13 -0.04 -0.04 1.67 1.14 1ogkD1 ARG 204 HD2 -0.85 0.03 -0.03 -0.04 3.22 2.33 1ogkD1 ARG 204 HD3 -2.58 -0.04 -0.05 -0.04 3.22 0.51 1ogkD1 GLN 205 H -0.30 0.47 -0.11 -0.55 8.47 7.98 1ogkD1 GLN 205 HA -0.21 -0.19 0.53 -0.75 4.36 3.74 1ogkD1 GLN 205 HB2 -0.54 0.13 0.19 -0.04 2.15 1.89 1ogkD1 GLN 205 HB3 -0.55 0.02 0.10 -0.04 2.02 1.54 1ogkD1 GLN 205 HG2 -0.31 0.26 0.18 -0.04 2.40 2.49 1ogkD1 GLN 205 HG3 -0.57 0.05 -0.00 -0.04 2.39 1.83 1ogkD1 GLN 205 HE21 -0.12 -0.08 0.10 -0.04 6.97 6.83 1ogkD1 GLN 205 HE22 -0.26 0.04 0.16 -0.04 7.69 7.59 1ogkD1 LEU 206 H -0.10 0.47 -0.13 -0.55 8.37 8.07 1ogkD1 LEU 206 HA -0.02 0.05 0.49 -0.75 4.35 4.12 1ogkD1 LEU 206 HB2 0.05 0.10 0.06 -0.04 1.64 1.81 1ogkD1 LEU 206 HB3 0.07 -0.07 0.18 -0.04 1.64 1.79 1ogkD1 LEU 206 HG 0.25 -0.03 0.04 -0.04 1.64 1.86 1ogkD1 LEU 206 HD13 0.16 -0.00 -0.10 -0.04 0.93 0.95 1ogkD1 LEU 206 HD23 0.24 -0.03 0.05 -0.04 0.89 1.11 1ogkD1 LYS 207 H -0.12 0.22 -0.78 -0.55 8.42 7.19 1ogkD1 LYS 207 HA 0.07 0.12 0.75 -0.75 4.32 4.50 1ogkD1 LYS 207 HB2 -0.07 0.22 0.04 -0.04 1.87 2.03 1ogkD1 LYS 207 HB3 0.17 -0.08 -0.07 -0.04 1.79 1.77 1ogkD1 LYS 207 HG2 0.46 -0.05 -0.02 -0.04 1.46 1.81 1ogkD1 LYS 207 HG3 0.18 -0.03 0.08 -0.04 1.46 1.65 1ogkD1 LYS 207 HD2 0.10 0.04 -0.10 -0.04 1.69 1.69 1ogkD1 LYS 207 HD3 0.12 0.02 -0.15 -0.04 1.68 1.63 1ogkD1 LYS 207 HE2 0.18 -0.00 -0.09 -0.04 2.99 3.04 1ogkD1 LYS 207 HE3 0.23 -0.02 -0.06 -0.04 2.99 3.10 1ogkD1 GLY 208 H -0.05 0.43 -0.12 -0.55 8.43 8.15 1ogkD1 GLY 208 HA2 -0.02 0.05 0.36 -0.51 4.01 3.90 1ogkD1 GLY 208 HA3 0.03 0.05 0.47 -0.51 4.01 4.05 1ogkD1 TYR 209 H -0.05 0.38 0.11 -0.55 8.29 8.18 1ogkD1 TYR 209 HA -0.04 0.06 0.46 -0.75 4.56 4.29 1ogkD1 TYR 209 HB2 -0.44 0.17 -0.12 -0.04 3.06 2.63 1ogkD1 TYR 209 HB3 -0.21 -0.09 0.04 -0.04 2.98 2.67 1ogkD1 TYR 209 HD2 -0.06 0.01 -0.07 -0.04 7.15 7.00 1ogkD1 TYR 209 HE2 0.06 -0.00 -0.05 -0.04 6.85 6.82 1ogkD1 LYS 210 H -0.00 0.14 0.04 -0.55 8.42 8.04 1ogkD1 LYS 210 HA -0.11 0.06 0.21 -0.75 4.32 3.72 1ogkD1 LYS 210 HB2 -0.07 0.01 0.13 -0.04 1.87 1.90 1ogkD1 LYS 210 HB3 -0.07 -0.02 0.08 -0.04 1.79 1.74 1ogkD1 LYS 210 HG2 -0.05 0.02 -0.15 -0.04 1.46 1.24 1ogkD1 LYS 210 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.39 1ogkD1 LYS 210 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.59 1ogkD1 LYS 210 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.60 1ogkD1 LYS 210 HE2 -0.07 -0.05 0.03 -0.04 2.99 2.86 1ogkD1 LYS 210 HE3 -0.12 -0.05 0.08 -0.04 2.99 2.86 1ogkD1 GLU 211 H -0.03 -0.07 -0.88 -0.55 8.60 7.08 1ogkD1 GLU 211 HA -0.03 0.07 0.35 -0.75 4.29 3.92 1ogkD1 GLU 211 HB2 0.00 -0.04 0.02 -0.04 2.09 2.03 1ogkD1 GLU 211 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 1ogkD1 GLU 211 HG2 -0.02 -0.19 -0.14 -0.04 2.34 1.96 1ogkD1 GLU 211 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 1ogkD1 GLY 212 H 0.00 0.27 -0.01 -0.55 8.43 8.15 1ogkD1 GLY 212 HA2 -0.05 0.05 0.31 -0.51 4.01 3.82 1ogkD1 GLY 212 HA3 -0.02 0.13 0.79 -0.51 4.01 4.40 1ogkD1 VAL 213 H 0.04 0.10 0.09 -0.55 8.24 7.93 1ogkD1 VAL 213 HA 0.04 0.05 0.27 -0.75 4.13 3.73 1ogkD1 VAL 213 HB 0.05 -0.02 0.08 -0.04 2.12 2.19 1ogkD1 VAL 213 HG13 0.02 -0.02 0.03 -0.04 0.97 0.97 1ogkD1 VAL 213 HG23 0.07 0.02 0.08 -0.04 0.95 1.08 1ogkD1 TYR 214 H 0.22 0.10 -0.42 -0.55 8.29 7.64 1ogkD1 TYR 214 HA 0.05 0.04 0.09 -0.75 4.56 3.99 1ogkD1 TYR 214 HB2 0.17 0.01 -0.31 -0.04 3.06 2.88 1ogkD1 TYR 214 HB3 0.26 -0.03 -0.01 -0.04 2.98 3.15 1ogkD1 TYR 214 HD2 0.17 0.01 -0.17 -0.04 7.15 7.12 1ogkD1 TYR 214 HE2 -0.08 -0.06 -0.08 -0.04 6.85 6.59 1ogkD1 VAL 215 H -0.17 0.15 0.14 -0.55 8.24 7.81 1ogkD1 VAL 215 HA -0.15 0.06 0.62 -0.75 4.13 3.90 1ogkD1 VAL 215 HB -0.22 -0.03 0.04 -0.04 2.12 1.86 1ogkD1 VAL 215 HG13 -0.09 0.00 -0.05 -0.04 0.97 0.79 1ogkD1 VAL 215 HG23 -0.07 0.02 0.09 -0.04 0.95 0.95 1ogkD1 LYS 216 H -0.14 0.16 0.22 -0.55 8.42 8.10 1ogkD1 LYS 216 HA -0.22 0.12 0.69 -0.75 4.32 4.15 1ogkD1 LYS 216 HB2 0.19 0.15 -0.00 -0.04 1.87 2.16 1ogkD1 LYS 216 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 1ogkD1 LYS 216 HG2 0.09 -0.14 0.01 -0.04 1.46 1.38 1ogkD1 LYS 216 HG3 0.23 -0.01 0.05 -0.04 1.46 1.69 1ogkD1 LYS 216 HD2 0.38 0.06 -0.02 -0.04 1.69 2.07 1ogkD1 LYS 216 HD3 0.14 0.04 -0.02 -0.04 1.68 1.79 1ogkD1 LYS 216 HE2 0.10 -0.11 -0.01 -0.04 2.99 2.93 1ogkD1 LYS 216 HE3 0.19 0.00 -0.02 -0.04 2.99 3.12 1ogkD1 VAL 217 H -0.08 0.15 0.04 -0.55 8.24 7.80 1ogkD1 VAL 217 HA -0.03 0.22 0.76 -0.75 4.13 4.32 1ogkD1 VAL 217 HB -0.02 0.07 -0.22 -0.04 2.12 1.91 1ogkD1 VAL 217 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 1ogkD1 VAL 217 HG23 -0.02 -0.00 0.06 -0.04 0.95 0.95 1ogkD1 ARG 218 H -0.06 0.47 0.07 -0.55 8.46 8.39 1ogkD1 ARG 218 HA -0.06 0.23 0.71 -0.75 4.34 4.46 1ogkD1 ARG 218 HB2 -0.09 0.04 -0.10 -0.04 1.90 1.70 1ogkD1 ARG 218 HB3 -0.08 -0.15 0.10 -0.04 1.80 1.62 1ogkD1 ARG 218 HG2 -0.06 -0.03 -0.17 -0.04 1.67 1.37 1ogkD1 ARG 218 HG3 -0.06 0.04 -0.03 -0.04 1.67 1.58 1ogkD1 ARG 218 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 1ogkD1 ARG 218 HD3 -0.09 0.03 -0.06 -0.04 3.22 3.06 1ogkD1 GLU 219 H -0.06 0.02 0.10 -0.55 8.60 8.12 1ogkD1 GLU 219 HA -0.04 0.21 0.71 -0.75 4.29 4.41 1ogkD1 GLU 219 HB2 -0.04 -0.11 0.25 -0.04 2.09 2.14 1ogkD1 GLU 219 HB3 -0.03 0.03 0.13 -0.04 1.99 2.08 1ogkD1 GLU 219 HG2 -0.05 0.01 0.03 -0.04 2.34 2.28 1ogkD1 GLU 219 HG3 -0.04 0.01 0.05 -0.04 2.34 2.33 1ogkD1 GLY 220 H -0.03 0.09 0.12 -0.55 8.43 8.06 1ogkD1 GLY 220 HA2 -0.02 0.29 0.48 -0.51 4.01 4.25 1ogkD1 GLY 220 HA3 -0.02 0.02 0.35 -0.51 4.01 3.85 1ogkD1 VAL 221 H -0.04 -0.06 0.01 -0.55 8.24 7.60 1ogkD1 VAL 221 HA -0.02 0.14 0.46 -0.75 4.13 3.95 1ogkD1 VAL 221 HB -0.04 0.01 0.03 -0.04 2.12 2.09 1ogkD1 VAL 221 HG13 -0.06 -0.02 0.08 -0.04 0.97 0.92 1ogkD1 VAL 221 HG23 -0.04 0.06 -0.08 -0.04 0.95 0.85 1ogkD1 GLU 222 H -0.01 0.08 0.20 -0.55 8.60 8.32 1ogkD1 GLU 222 HA -0.00 0.39 0.90 -0.75 4.29 4.82 1ogkD1 GLU 222 HB2 0.01 0.08 0.08 -0.04 2.09 2.21 1ogkD1 GLU 222 HB3 0.01 -0.16 0.08 -0.04 1.99 1.89 1ogkD1 GLU 222 HG2 0.04 -0.12 0.10 -0.04 2.34 2.32 1ogkD1 GLU 222 HG3 0.03 0.14 0.02 -0.04 2.34 2.49 1ogkD1 ASP 223 H 0.05 0.54 0.26 -0.55 8.40 8.71 1ogkD1 ASP 223 HA 0.22 0.12 0.42 -0.75 4.63 4.64 1ogkD1 ASP 223 HB2 0.06 -0.10 0.13 -0.04 2.71 2.76 1ogkD1 ASP 223 HB3 0.07 -0.00 -0.15 -0.04 2.70 2.58 1ogkD1 ASN 224 H 0.02 0.11 -0.26 -0.55 8.53 7.86 1ogkD1 ASN 224 HA -0.01 0.09 0.11 -0.75 4.76 4.19 1ogkD1 ASN 224 HB2 -0.00 -0.00 0.00 -0.04 2.88 2.84 1ogkD1 ASN 224 HB3 -0.04 0.00 -0.02 -0.04 2.79 2.69 1ogkD1 ASN 224 HD21 -0.01 0.08 -0.02 -0.04 7.03 7.04 1ogkD1 ASN 224 HD22 0.01 -0.03 0.01 -0.04 7.74 7.68 1ogkD1 GLU 225 H -0.01 0.22 -0.27 -0.55 8.60 8.00 1ogkD1 GLU 225 HA -0.03 0.04 0.37 -0.75 4.29 3.93 1ogkD1 GLU 225 HB2 -0.01 0.11 0.08 -0.04 2.09 2.23 1ogkD1 GLU 225 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 1ogkD1 GLU 225 HG2 0.06 0.01 -0.01 -0.04 2.34 2.36 1ogkD1 GLU 225 HG3 0.02 -0.08 0.04 -0.04 2.34 2.28 1ogkD1 LEU 226 H -0.03 0.36 -0.26 -0.55 8.37 7.89 1ogkD1 LEU 226 HA -0.04 0.04 0.40 -0.75 4.35 4.00 1ogkD1 LEU 226 HB2 0.04 0.21 0.09 -0.04 1.64 1.94 1ogkD1 LEU 226 HB3 -0.01 -0.00 -0.08 -0.04 1.64 1.51 1ogkD1 LEU 226 HG -0.14 -0.05 0.01 -0.04 1.64 1.42 1ogkD1 LEU 226 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.67 1ogkD1 LEU 226 HD23 -0.63 0.01 -0.06 -0.04 0.89 0.17 1ogkD1 LEU 227 H -0.06 0.29 -0.29 -0.55 8.37 7.76 1ogkD1 LEU 227 HA -0.01 0.03 0.26 -0.75 4.35 3.88 1ogkD1 LEU 227 HB2 -0.14 0.22 0.09 -0.04 1.64 1.77 1ogkD1 LEU 227 HB3 -0.00 -0.10 -0.05 -0.04 1.64 1.44 1ogkD1 LEU 227 HG -0.03 0.03 0.04 -0.04 1.64 1.65 1ogkD1 LEU 227 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 1ogkD1 LEU 227 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 1ogkD1 HIS 228 H -0.29 0.34 -0.31 -0.55 8.41 7.61 1ogkD1 HIS 228 HA 0.17 -0.01 0.26 -0.75 4.63 4.29 1ogkD1 HIS 228 HB2 0.08 0.10 0.03 -0.04 3.26 3.43 1ogkD1 HIS 228 HB3 0.24 -0.01 0.03 -0.04 3.20 3.41 1ogkD1 HIS 228 HD2 -0.01 0.09 0.08 -0.04 6.97 7.09 1ogkD1 HIS 228 HE1 -0.01 0.09 0.04 -0.04 7.75 7.83 1ogkD1 GLU 229 H 0.08 0.35 -0.21 -0.55 8.60 8.28 1ogkD1 GLU 229 HA 0.06 0.08 0.54 -0.75 4.29 4.22 1ogkD1 GLU 229 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 1ogkD1 GLU 229 HB3 0.03 0.05 -0.08 -0.04 1.99 1.95 1ogkD1 GLU 229 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1ogkD1 GLU 229 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1ogkD1 CYS 230 H 0.01 0.25 -0.17 -0.55 8.50 8.04 1ogkD1 CYS 230 HA 0.02 0.07 0.38 -0.75 4.58 4.30 1ogkD1 CYS 230 HB2 -0.03 0.23 0.16 -0.04 2.97 3.28 1ogkD1 CYS 230 HB3 -0.01 -0.04 -0.03 -0.04 2.97 2.85 1ogkD1 VAL 231 H -0.09 0.32 -0.25 -0.55 8.24 7.67 1ogkD1 VAL 231 HA -0.07 0.09 0.39 -0.75 4.13 3.79 1ogkD1 VAL 231 HB -0.26 -0.11 -0.06 -0.04 2.12 1.65 1ogkD1 VAL 231 HG13 -0.36 0.03 -0.27 -0.04 0.97 0.33 1ogkD1 VAL 231 HG23 -0.64 0.03 -0.14 -0.04 0.95 0.17 1ogkD1 GLN 232 H -0.01 0.29 -0.25 -0.55 8.47 7.96 1ogkD1 GLN 232 HA 0.03 0.06 0.59 -0.75 4.36 4.29 1ogkD1 GLN 232 HB2 0.07 0.08 0.18 -0.04 2.15 2.43 1ogkD1 GLN 232 HB3 0.05 0.07 0.08 -0.04 2.02 2.18 1ogkD1 GLN 232 HG2 0.05 0.03 0.15 -0.04 2.40 2.59 1ogkD1 GLN 232 HG3 0.07 -0.06 0.07 -0.04 2.39 2.43 1ogkD1 GLN 232 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 1ogkD1 GLN 232 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 1ogkD1 SER 233 H 0.01 0.18 -0.69 -0.55 8.46 7.42 1ogkD1 SER 233 HA 0.03 -0.00 0.49 -0.75 4.49 4.25 1ogkD1 SER 233 HB2 0.04 -0.04 0.11 -0.04 3.95 4.02 1ogkD1 SER 233 HB3 0.03 0.47 0.21 -0.04 3.93 4.60 1ogkD1 VAL 234 H 0.03 0.17 -0.21 -0.55 8.24 7.68 1ogkD1 VAL 234 HA 0.05 0.11 0.53 -0.75 4.13 4.07 1ogkD1 VAL 234 HB 0.09 -0.22 0.12 -0.04 2.12 2.06 1ogkD1 VAL 234 HG13 0.09 0.06 -0.06 -0.04 0.97 1.02 1ogkD1 VAL 234 HG23 0.06 0.03 -0.05 -0.04 0.95 0.95 1ogkD1 SER 235 H 0.06 0.00 0.14 -0.55 8.46 8.12 1ogkD1 SER 235 HA 0.05 0.36 0.89 -0.75 4.49 5.03 1ogkD1 SER 235 HB2 0.04 0.20 0.05 -0.04 3.95 4.20 1ogkD1 SER 235 HB3 0.04 -0.21 0.11 -0.04 3.93 3.84 1ogkD1 VAL 236 H 0.04 0.25 0.15 -0.55 8.24 8.14 1ogkD1 VAL 236 HA 0.05 0.07 0.51 -0.75 4.13 4.01 1ogkD1 VAL 236 HB 0.04 0.07 0.08 -0.04 2.12 2.27 1ogkD1 VAL 236 HG13 0.03 0.02 0.03 -0.04 0.97 1.00 1ogkD1 VAL 236 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1ogkD1 GLU 237 H 0.04 0.09 -0.09 -0.55 8.60 8.09 1ogkD1 GLU 237 HA 0.03 0.18 0.58 -0.75 4.29 4.33 1ogkD1 GLU 237 HB2 0.02 0.03 0.02 -0.04 2.09 2.12 1ogkD1 GLU 237 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 1ogkD1 GLU 237 HG2 0.02 0.07 0.04 -0.04 2.34 2.42 1ogkD1 GLU 237 HG3 0.03 -0.18 0.06 -0.04 2.34 2.22 1ogkD1 ASP 238 H 0.06 0.05 -0.25 -0.55 8.40 7.71 1ogkD1 ASP 238 HA 0.04 0.11 0.42 -0.75 4.63 4.44 1ogkD1 ASP 238 HB2 0.07 -0.15 0.15 -0.04 2.71 2.73 1ogkD1 ASP 238 HB3 0.07 0.09 -0.01 -0.04 2.70 2.82 1ogkD1 VAL 239 H 0.13 0.25 -0.30 -0.55 8.24 7.77 1ogkD1 VAL 239 HA 0.25 0.20 0.62 -0.75 4.13 4.45 1ogkD1 VAL 239 HB 0.64 0.02 -0.04 -0.04 2.12 2.69 1ogkD1 VAL 239 HG13 0.22 0.02 -0.10 -0.04 0.97 1.07 1ogkD1 VAL 239 HG23 0.18 -0.01 -0.20 -0.04 0.95 0.88 1ogkD1 LEU 240 H 0.11 0.10 -0.39 -0.55 8.37 7.65 1ogkD1 LEU 240 HA 0.16 0.19 0.81 -0.75 4.35 4.75 1ogkD1 LEU 240 HB2 0.08 0.19 0.11 -0.04 1.64 1.98 1ogkD1 LEU 240 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.61 1ogkD1 LEU 240 HG 0.07 -0.04 0.09 -0.04 1.64 1.71 1ogkD1 LEU 240 HD13 0.13 0.02 -0.08 -0.04 0.93 0.96 1ogkD1 LEU 240 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1ogkD1 ASN 241 H 0.02 0.16 -0.15 -0.55 8.53 8.01 1ogkD1 ASN 241 HA -0.05 0.10 0.35 -0.75 4.76 4.40 1ogkD1 ASN 241 HB2 -0.00 0.32 0.17 -0.04 2.88 3.33 1ogkD1 ASN 241 HB3 -0.03 -0.13 0.00 -0.04 2.79 2.59 1ogkD1 ASN 241 HD21 -0.02 0.04 0.02 -0.04 7.03 7.03 1ogkD1 ASN 241 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.63 1ogkD1 GLU 242 H -0.10 0.15 0.19 -0.55 8.60 8.30 1ogkD1 GLU 242 HA -0.22 0.05 0.41 -0.75 4.29 3.77 1ogkD1 GLU 242 HB2 -0.08 -0.01 0.13 -0.04 2.09 2.09 1ogkD1 GLU 242 HB3 -0.10 0.06 0.12 -0.04 1.99 2.02 1ogkD1 GLU 242 HG2 -0.06 -0.08 0.16 -0.04 2.34 2.31 1ogkD1 GLU 242 HG3 -0.06 0.06 0.08 -0.04 2.34 2.38 1ogkD1 GLY 243 H -0.08 0.03 -0.14 -0.55 8.43 7.69 1ogkD1 GLY 243 HA2 -0.09 0.25 0.61 -0.51 4.01 4.27 1ogkD1 GLY 243 HA3 -0.05 0.01 0.27 -0.51 4.01 3.73 1ogkD1 THR 244 H -0.04 0.29 -0.10 -0.55 8.28 7.88 1ogkD1 THR 244 HA 0.01 0.23 0.94 -0.75 4.39 4.82 1ogkD1 THR 244 HB 0.01 0.03 0.11 -0.04 4.32 4.42 1ogkD1 THR 244 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 1ogkD1 TYR 245 H 0.04 0.35 0.01 -0.55 8.29 8.14 1ogkD1 TYR 245 HA -0.21 0.09 0.28 -0.75 4.56 3.97 1ogkD1 TYR 245 HB2 -0.71 0.18 -0.06 -0.04 3.06 2.43 1ogkD1 TYR 245 HB3 -0.25 0.00 -0.28 -0.04 2.98 2.41 1ogkD1 TYR 245 HD2 -0.44 -0.10 -0.20 -0.04 7.15 6.37 1ogkD1 TYR 245 HE2 -0.24 0.05 -0.06 -0.04 6.85 6.56 1ogkD1 LEU 246 H -0.42 0.17 -0.12 -0.55 8.37 7.45 1ogkD1 LEU 246 HA -0.81 0.00 0.16 -0.75 4.35 2.95 1ogkD1 LEU 246 HB2 -0.75 0.04 0.06 -0.04 1.64 0.94 1ogkD1 LEU 246 HB3 -0.23 0.00 0.00 -0.04 1.64 1.38 1ogkD1 LEU 246 HG -0.14 -0.14 -0.02 -0.04 1.64 1.30 1ogkD1 LEU 246 HD13 -0.48 0.08 -0.02 -0.04 0.93 0.47 1ogkD1 LEU 246 HD23 -0.09 0.06 -0.09 -0.04 0.89 0.73 1ogkD1 LYS 247 H -0.09 0.48 0.04 -0.55 8.42 8.29 1ogkD1 LYS 247 HA 0.00 0.03 0.54 -0.75 4.32 4.14 1ogkD1 LYS 247 HB2 -0.02 0.06 0.17 -0.04 1.87 2.05 1ogkD1 LYS 247 HB3 0.00 -0.03 0.09 -0.04 1.79 1.80 1ogkD1 LYS 247 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.40 1ogkD1 LYS 247 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.36 1ogkD1 LYS 247 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1ogkD1 LYS 247 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 1ogkD1 LYS 247 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1ogkD1 LYS 247 HE3 0.00 -0.01 0.07 -0.04 2.99 3.01 1ogkD1 ALA 248 H 0.01 0.35 -0.12 -0.55 8.40 8.09 1ogkD1 ALA 248 HA 0.10 0.02 0.52 -0.75 4.34 4.22 1ogkD1 ALA 248 HB3 0.11 0.02 -0.05 -0.04 1.41 1.45 1ogkD1 TRP 249 H 0.16 0.38 -0.33 -0.55 7.97 7.64 1ogkD1 TRP 249 HA 0.03 0.01 0.54 -0.75 4.62 4.45 1ogkD1 TRP 249 HB2 -0.05 0.16 0.09 -0.04 3.23 3.39 1ogkD1 TRP 249 HB3 0.01 -0.01 -0.02 -0.04 3.23 3.17 1ogkD1 TRP 249 HD1 0.03 -0.10 -0.20 -0.04 7.22 6.92 1ogkD1 TRP 249 HE1 0.08 0.16 0.02 -0.04 10.20 10.41 1ogkD1 TRP 249 HE3 -0.12 0.05 -0.02 -0.04 7.59 7.46 1ogkD1 TRP 249 HZ2 0.10 -0.06 -0.05 -0.04 7.44 7.40 1ogkD1 TRP 249 HZ3 -0.10 0.15 -0.08 -0.04 7.13 7.06 1ogkD1 TRP 249 HH2 0.01 0.00 -0.14 -0.04 7.19 7.02 1ogkD1 GLU 250 H 0.22 0.60 0.01 -0.55 8.60 8.89 1ogkD1 GLU 250 HA 0.30 0.01 0.50 -0.75 4.29 4.35 1ogkD1 GLU 250 HB2 0.14 0.19 0.20 -0.04 2.09 2.58 1ogkD1 GLU 250 HB3 0.18 -0.02 -0.10 -0.04 1.99 2.01 1ogkD1 GLU 250 HG2 0.53 -0.06 0.05 -0.04 2.34 2.83 1ogkD1 GLU 250 HG3 0.23 0.06 0.05 -0.04 2.34 2.64 1ogkD1 LYS 251 H 0.16 0.34 -0.32 -0.55 8.42 8.04 1ogkD1 LYS 251 HA 0.12 0.04 0.47 -0.75 4.32 4.19 1ogkD1 LYS 251 HB2 0.10 0.09 0.18 -0.04 1.87 2.21 1ogkD1 LYS 251 HB3 0.10 0.08 -0.01 -0.04 1.79 1.92 1ogkD1 LYS 251 HG2 0.07 -0.01 0.02 -0.04 1.46 1.50 1ogkD1 LYS 251 HG3 0.06 -0.03 -0.03 -0.04 1.46 1.42 1ogkD1 LYS 251 HD2 0.07 -0.01 -0.14 -0.04 1.69 1.57 1ogkD1 LYS 251 HD3 0.06 -0.00 -0.03 -0.04 1.68 1.67 1ogkD1 LYS 251 HE2 0.04 0.03 -0.06 -0.04 2.99 2.97 1ogkD1 LYS 251 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.94 1ogkD1 ILE 252 H 0.16 0.33 -0.29 -0.55 8.25 7.89 1ogkD1 ILE 252 HA 0.06 0.12 0.55 -0.75 4.18 4.16 1ogkD1 ILE 252 HB 0.07 0.12 0.16 -0.04 1.89 2.20 1ogkD1 ILE 252 HG12 0.04 0.01 0.02 -0.04 1.49 1.52 1ogkD1 ILE 252 HG13 0.13 0.26 0.13 -0.04 1.21 1.68 1ogkD1 ILE 252 HG23 -0.04 0.01 -0.33 -0.04 0.93 0.54 1ogkD1 ILE 252 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.81 1ogkD1 ALA 253 H 0.14 0.95 0.18 -0.55 8.40 9.12 1ogkD1 ALA 253 HA 0.05 0.04 0.42 -0.75 4.34 4.09 1ogkD1 ALA 253 HB3 0.19 -0.01 0.11 -0.04 1.41 1.67 1ogkD1 CYS 254 H 0.20 0.49 -0.65 -0.55 8.50 7.99 1ogkD1 CYS 254 HA 0.29 0.01 0.38 -0.75 4.58 4.51 1ogkD1 CYS 254 HB2 0.34 0.01 0.04 -0.04 2.97 3.32 1ogkD1 CYS 254 HB3 0.18 0.10 0.04 -0.04 2.97 3.25 1ogkD1 SER 255 H 0.11 0.38 -0.19 -0.55 8.46 8.21 1ogkD1 SER 255 HA 0.08 -0.00 0.51 -0.75 4.49 4.33 1ogkD1 SER 255 HB2 0.05 0.15 0.26 -0.04 3.95 4.37 1ogkD1 SER 255 HB3 0.04 -0.14 0.02 -0.04 3.93 3.81 1ogkD1 VAL 256 H 0.04 0.42 -0.13 -0.55 8.24 8.01 1ogkD1 VAL 256 HA 0.10 -0.01 0.32 -0.75 4.13 3.78 1ogkD1 VAL 256 HB -0.18 0.11 0.09 -0.04 2.12 2.10 1ogkD1 VAL 256 HG13 -0.30 -0.01 -0.27 -0.04 0.97 0.35 1ogkD1 VAL 256 HG23 -0.06 0.03 -0.02 -0.04 0.95 0.86 1ogkD1 PHE 257 H 0.07 0.41 -0.14 -0.55 8.34 8.13 1ogkD1 PHE 257 HA -0.02 -0.00 0.16 -0.75 4.62 4.01 1ogkD1 PHE 257 HB2 -0.02 0.12 0.17 -0.04 3.15 3.38 1ogkD1 PHE 257 HB3 0.01 -0.04 -0.13 -0.04 3.06 2.86 1ogkD1 PHE 257 HD2 -0.13 0.10 -0.02 -0.04 7.28 7.18 1ogkD1 PHE 257 HE2 -0.21 -0.03 -0.00 -0.04 7.38 7.10 1ogkD1 PHE 257 HZ -0.21 -0.06 0.11 -0.04 7.32 7.13 1ogkD1 ASP 258 H 0.19 0.43 -0.45 -0.55 8.40 8.02 1ogkD1 ASP 258 HA 0.13 -0.01 0.58 -0.75 4.63 4.58 1ogkD1 ASP 258 HB2 0.10 0.13 0.17 -0.04 2.71 3.07 1ogkD1 ASP 258 HB3 0.07 -0.05 -0.05 -0.04 2.70 2.63 1ogkD1 ALA 259 H 0.11 0.49 0.08 -0.55 8.40 8.53 1ogkD1 ALA 259 HA 0.02 -0.07 0.21 -0.75 4.34 3.74 1ogkD1 ALA 259 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 1ogkD1 PHE 260 H 0.29 0.17 -0.83 -0.55 8.34 7.42 1ogkD1 PHE 260 HA -0.00 0.04 0.63 -0.75 4.62 4.54 1ogkD1 PHE 260 HB2 -0.01 0.04 -0.02 -0.04 3.15 3.13 1ogkD1 PHE 260 HB3 0.01 0.01 0.00 -0.04 3.06 3.05 1ogkD1 PHE 260 HD2 -0.02 0.08 -0.11 -0.04 7.28 7.20 1ogkD1 PHE 260 HE2 -0.03 -0.04 -0.06 -0.04 7.38 7.21 1ogkD1 PHE 260 HZ -0.05 -0.03 0.04 -0.04 7.32 7.24 1ogkD1 GLY 261 H 0.23 0.30 -0.04 -0.55 8.43 8.37 1ogkD1 GLY 261 HA2 0.10 0.02 0.71 -0.51 4.01 4.32 1ogkD1 GLY 261 HA3 0.13 -0.02 0.06 -0.51 4.01 3.68 1ogkD1 MET 262 H 0.08 0.12 0.07 -0.55 8.47 8.19 1ogkD1 MET 262 HA 0.12 0.27 0.53 -0.75 4.52 4.69 1ogkD1 MET 262 HB2 0.10 0.06 -0.08 -0.04 2.15 2.19 1ogkD1 MET 262 HB3 0.10 0.10 0.06 -0.04 2.03 2.25 1ogkD1 MET 262 HG2 0.05 -0.11 0.15 -0.04 2.63 2.68 1ogkD1 MET 262 HG3 0.06 -0.01 0.00 -0.04 2.56 2.57 1ogkD1 MET 262 HE3 0.04 -0.00 0.00 -0.04 2.10 2.10 1ogkD1 PRO 263 HA 0.02 0.13 0.66 -0.51 4.44 4.74 1ogkD1 PRO 263 HB2 0.03 -0.33 0.20 -0.04 2.28 2.14 1ogkD1 PRO 263 HB3 0.03 0.08 0.18 -0.04 2.02 2.26 1ogkD1 PRO 263 HG2 0.06 0.09 0.08 -0.04 2.03 2.23 1ogkD1 PRO 263 HG3 0.05 0.08 -0.01 -0.04 2.03 2.11 1ogkD1 PRO 263 HD2 0.09 0.11 0.28 -0.04 3.68 4.12 1ogkD1 PRO 263 HD3 0.09 0.24 -0.30 -0.04 3.65 3.63 1ogkD1 GLU 264 H 0.01 0.26 0.00 -0.55 8.60 8.32 1ogkD1 GLU 264 HA -0.03 0.14 0.37 -0.75 4.29 4.01 1ogkD1 GLU 264 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 1ogkD1 GLU 264 HB3 -0.00 0.00 0.00 -0.04 1.99 1.95 1ogkD1 GLU 264 HG2 -0.01 0.01 0.00 -0.04 2.34 2.30 1ogkD1 GLU 264 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1ogkD1 GLU 265 H -0.00 0.02 -0.43 -0.55 8.60 7.63 1ogkD1 GLU 265 HA 0.00 0.17 0.64 -0.75 4.29 4.34 1ogkD1 GLU 265 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 1ogkD1 GLU 265 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 1ogkD1 GLU 265 HG2 0.02 -0.15 0.05 -0.04 2.34 2.22 1ogkD1 GLU 265 HG3 0.02 0.08 -0.02 -0.04 2.34 2.38 1ogkD1 GLU 266 H -0.00 0.18 -0.03 -0.55 8.60 8.19 1ogkD1 GLU 266 HA 0.02 0.08 0.60 -0.75 4.29 4.24 1ogkD1 GLU 266 HB2 0.05 0.13 0.16 -0.04 2.09 2.40 1ogkD1 GLU 266 HB3 0.09 0.04 0.18 -0.04 1.99 2.26 1ogkD1 GLU 266 HG2 0.05 0.01 0.04 -0.04 2.34 2.40 1ogkD1 GLU 266 HG3 0.04 -0.13 0.07 -0.04 2.34 2.27 1ogkD1 ARG 267 H -0.15 0.11 -0.74 -0.55 8.46 7.12 1ogkD1 ARG 267 HA -0.63 0.16 0.86 -0.75 4.34 3.98 1ogkD1 ARG 267 HB2 -0.20 0.22 -0.07 -0.04 1.90 1.81 1ogkD1 ARG 267 HB3 -1.15 -0.07 0.08 -0.04 1.80 0.62 1ogkD1 ARG 267 HG2 -2.28 0.02 -0.04 -0.04 1.67 -0.67 1ogkD1 ARG 267 HG3 -0.47 0.24 -0.04 -0.04 1.67 1.37 1ogkD1 ARG 267 HD2 -0.12 -0.12 -0.07 -0.04 3.22 2.87 1ogkD1 ARG 267 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.03 1ogkD1 ARG 268 H -0.02 0.59 -0.23 -0.55 8.46 8.24 1ogkD1 ARG 268 HA 0.12 0.05 0.41 -0.75 4.34 4.16 1ogkD1 ARG 268 HB2 0.03 0.15 0.26 -0.04 1.90 2.30 1ogkD1 ARG 268 HB3 0.05 -0.00 0.05 -0.04 1.80 1.86 1ogkD1 ARG 268 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.61 1ogkD1 ARG 268 HG3 0.05 -0.02 0.09 -0.04 1.67 1.74 1ogkD1 ARG 268 HD2 0.03 0.03 0.04 -0.04 3.22 3.27 1ogkD1 ARG 268 HD3 0.02 -0.01 0.00 -0.04 3.22 3.20 1ogkD1 HIS 269 H 0.08 0.19 -0.22 -0.55 8.41 7.91 1ogkD1 HIS 269 HA 0.13 0.08 0.41 -0.75 4.63 4.49 1ogkD1 HIS 269 HB2 -0.16 0.02 0.06 -0.04 3.26 3.13 1ogkD1 HIS 269 HB3 -0.33 0.03 0.01 -0.04 3.20 2.86 1ogkD1 HIS 269 HD2 0.08 -0.02 -0.02 -0.04 6.97 6.96 1ogkD1 HIS 269 HE1 -0.56 0.21 -0.12 -0.04 7.75 7.23 1ogkD1 ALA 270 H 0.06 0.15 -0.26 -0.55 8.40 7.81 1ogkD1 ALA 270 HA 0.20 0.09 0.39 -0.75 4.34 4.27 1ogkD1 ALA 270 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 1ogkD1 TYR 271 H 0.02 0.51 -0.13 -0.55 8.29 8.14 1ogkD1 TYR 271 HA 0.11 0.05 0.50 -0.75 4.56 4.47 1ogkD1 TYR 271 HB2 -0.01 0.09 0.15 -0.04 3.06 3.24 1ogkD1 TYR 271 HB3 0.01 -0.03 -0.04 -0.04 2.98 2.88 1ogkD1 TYR 271 HD2 -0.02 -0.01 -0.07 -0.04 7.15 7.00 1ogkD1 TYR 271 HE2 -0.07 0.01 -0.03 -0.04 6.85 6.72 1ogkD1 ASP 272 H 0.13 0.67 0.00 -0.55 8.40 8.66 1ogkD1 ASP 272 HA 0.00 0.01 0.48 -0.75 4.63 4.37 1ogkD1 ASP 272 HB2 -0.01 0.21 0.15 -0.04 2.71 3.02 1ogkD1 ASP 272 HB3 -0.17 -0.03 -0.05 -0.04 2.70 2.41 1ogkD1 TRP 273 H 0.21 0.35 -0.44 -0.55 7.97 7.55 1ogkD1 TRP 273 HA -0.07 0.06 0.62 -0.75 4.62 4.48 1ogkD1 TRP 273 HB2 -0.08 0.20 0.12 -0.04 3.23 3.43 1ogkD1 TRP 273 HB3 -0.04 -0.02 -0.07 -0.04 3.23 3.05 1ogkD1 TRP 273 HD1 -0.94 0.15 0.03 -0.04 7.22 6.42 1ogkD1 TRP 273 HE1 -0.27 -0.03 -0.04 -0.04 10.20 9.82 1ogkD1 TRP 273 HE3 -0.41 -0.00 -0.13 -0.04 7.59 7.01 1ogkD1 TRP 273 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.41 1ogkD1 TRP 273 HZ3 -0.79 0.03 -0.09 -0.04 7.13 6.23 1ogkD1 TRP 273 HH2 0.03 0.01 -0.07 -0.04 7.19 7.11 1ogkD1 LEU 274 H 0.25 0.32 -0.23 -0.55 8.37 8.17 1ogkD1 LEU 274 HA 0.22 0.04 0.51 -0.75 4.35 4.36 1ogkD1 LEU 274 HB2 0.24 0.17 0.26 -0.04 1.64 2.27 1ogkD1 LEU 274 HB3 0.19 -0.08 0.04 -0.04 1.64 1.76 1ogkD1 LEU 274 HG 0.30 0.17 0.12 -0.04 1.64 2.18 1ogkD1 LEU 274 HD13 0.28 -0.06 -0.07 -0.04 0.93 1.04 1ogkD1 LEU 274 HD23 0.32 -0.03 -0.02 -0.04 0.89 1.12 1ogkD1 LYS 275 H 0.07 0.30 -0.25 -0.55 8.42 7.98 1ogkD1 LYS 275 HA 0.00 0.03 0.37 -0.75 4.32 3.97 1ogkD1 LYS 275 HB2 -0.03 0.04 0.21 -0.04 1.87 2.05 1ogkD1 LYS 275 HB3 -0.04 -0.00 -0.02 -0.04 1.79 1.69 1ogkD1 LYS 275 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.34 1ogkD1 LYS 275 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.38 1ogkD1 LYS 275 HD2 0.05 -0.05 -0.07 -0.04 1.69 1.59 1ogkD1 LYS 275 HD3 0.06 0.20 -0.18 -0.04 1.68 1.72 1ogkD1 LYS 275 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 1ogkD1 LYS 275 HE3 -0.02 -0.04 -0.11 -0.04 2.99 2.78 1ogkD1 SER 276 H -0.09 0.48 -0.03 -0.55 8.46 8.27 1ogkD1 SER 276 HA -0.05 0.03 0.35 -0.75 4.49 4.06 1ogkD1 SER 276 HB2 -0.08 -0.03 0.10 -0.04 3.95 3.90 1ogkD1 SER 276 HB3 -0.23 -0.03 0.14 -0.04 3.93 3.77 1ogkD1 ALA 277 H 0.14 0.23 -0.84 -0.55 8.40 7.39 1ogkD1 ALA 277 HA 0.41 -0.03 0.50 -0.75 4.34 4.47 1ogkD1 ALA 277 HB3 0.21 0.09 0.14 -0.04 1.41 1.81 1ogkD1 ALA 278 H 0.01 0.24 -0.76 -0.55 8.40 7.34 1ogkD1 ALA 278 HA 0.01 -0.07 0.48 -0.75 4.34 4.01 1ogkD1 ALA 278 HB3 -0.02 -0.07 0.06 -0.04 1.41 1.34