============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 1 1.000 -13.756 6.852 -55.195 -99.200 -91.000 TYR 7 0.840 -3.663 -1.208 -50.868 -99.200 -91.000 HIS 11 0.900 6.452 -0.219 -53.464 -99.200 -91.000 PHE 20 1.000 5.017 -16.178 -33.322 -99.200 -91.000 HIS 22 0.900 1.248 -20.025 -29.088 -99.200 -91.000 PHE 25 1.000 4.126 -20.680 -22.185 -99.200 -91.000 PHE 26 1.000 -0.335 -28.410 -28.476 -99.200 -91.000 TRP 27 1.040 1.836 -28.035 -21.400 -99.200 -91.000 TRP6 27 1.020 4.173 -27.730 -21.395 -99.200 -91.000 HIS 28 0.900 -0.984 -33.985 -23.325 -99.200 -91.000 PHE 48 1.000 1.714 -15.970 -48.237 -99.200 -91.000 PHE 53 1.000 4.263 -11.738 -50.070 -99.200 -91.000 PHE 58 1.000 9.828 -15.066 -35.996 -99.200 -91.000 HIS 71 0.900 14.164 -4.379 -30.564 -99.200 -91.000 HIS 78 0.900 8.689 -3.713 -43.407 -99.200 -91.000 PHE 84 1.000 5.018 -7.926 -41.926 -99.200 -91.000 PHE 88 1.000 -0.247 -16.639 -33.423 -99.200 -91.000 HIS 91 0.900 0.640 -27.324 -32.391 -99.200 -91.000 HIS 96 0.900 -8.879 -22.869 -20.141 -99.200 -91.000 TYR 98 0.840 -0.831 -23.299 -28.165 -99.200 -91.000 TYR 100 0.840 -3.341 -14.363 -21.047 -99.200 -91.000 PHE 113 1.000 5.058 -5.684 -38.588 -99.200 -91.000 HIS 119 0.900 7.328 6.851 -39.014 -99.200 -91.000 PHE 128 1.000 -0.554 -8.335 -39.146 -99.200 -91.000 PHE 142 1.000 -2.620 -3.202 -39.486 -99.200 -91.000 TYR 146 0.840 -9.228 -12.772 -37.416 -99.200 -91.000 TYR 152 0.840 -18.382 -18.432 -34.123 -99.200 -91.000 TYR 153 0.840 -15.328 -28.338 -36.107 -99.200 -91.000 HIS 155 0.900 -10.545 -31.927 -39.382 -99.200 -91.000 TRP 163 1.040 -10.294 -29.944 -43.127 -99.200 -91.000 TRP6 163 1.020 -12.463 -29.957 -42.175 -99.200 -91.000 TYR 164 0.840 -7.503 -19.964 -43.014 -99.200 -91.000 TYR 175 0.840 -8.274 -19.896 -58.824 -99.200 -91.000 PHE 181 1.000 -4.591 -12.291 -50.091 -99.200 -91.000 PHE 209 1.000 -12.457 -11.410 -46.879 -99.200 -91.000 HIS 218 0.900 -5.597 -7.748 -58.950 -99.200 -91.000 PHE 219 1.000 -0.359 -10.397 -52.803 -99.200 -91.000 PHE 220 1.000 -2.121 -8.347 -61.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdpA1 PHE 31 HA -0.00 -0.07 0.22 -0.75 4.62 4.02 2wdpA1 PHE 31 HB2 -0.00 -0.01 0.05 -0.04 3.15 3.15 2wdpA1 PHE 31 HB3 -0.00 -0.02 0.04 -0.04 3.06 3.04 2wdpA1 PHE 31 HD2 -0.00 -0.01 -0.17 -0.04 7.28 7.06 2wdpA1 PHE 31 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 2wdpA1 PHE 31 HZ -0.00 0.04 -0.05 -0.04 7.32 7.27 2wdpA1 ASP 32 H -0.72 0.15 0.06 -0.55 8.40 7.34 2wdpA1 ASP 32 HA -0.06 0.26 0.92 -0.75 4.63 5.00 2wdpA1 ASP 32 HB2 -0.08 0.10 -0.11 -0.04 2.71 2.57 2wdpA1 ASP 32 HB3 -0.18 0.00 0.14 -0.04 2.70 2.62 2wdpA1 PRO 33 HA 0.00 0.08 0.37 -0.51 4.44 4.39 2wdpA1 PRO 33 HB2 0.03 0.03 -0.06 -0.04 2.28 2.24 2wdpA1 PRO 33 HB3 0.08 0.03 0.11 -0.04 2.02 2.19 2wdpA1 PRO 33 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 2wdpA1 PRO 33 HG3 0.14 0.06 0.09 -0.04 2.03 2.28 2wdpA1 PRO 33 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2wdpA1 PRO 33 HD3 0.07 0.44 0.38 -0.04 3.65 4.50 2wdpA1 ALA 34 H -0.05 0.04 -0.43 -0.55 8.40 7.42 2wdpA1 ALA 34 HA -0.00 0.20 0.81 -0.75 4.34 4.60 2wdpA1 ALA 34 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 2wdpA1 GLU 35 H -0.13 0.50 -0.10 -0.55 8.60 8.32 2wdpA1 GLU 35 HA -0.07 -0.01 0.27 -0.75 4.29 3.72 2wdpA1 GLU 35 HB2 -0.19 -0.02 0.18 -0.04 2.09 2.02 2wdpA1 GLU 35 HB3 -0.20 0.02 0.15 -0.04 1.99 1.92 2wdpA1 GLU 35 HG2 -0.17 0.01 -0.18 -0.04 2.34 1.96 2wdpA1 GLU 35 HG3 -0.10 -0.01 0.09 -0.04 2.34 2.28 2wdpA1 LYS 36 H -0.04 0.19 0.27 -0.55 8.42 8.29 2wdpA1 LYS 36 HA -0.05 0.04 1.10 -0.75 4.32 4.65 2wdpA1 LYS 36 HB2 0.13 0.08 0.10 -0.04 1.87 2.15 2wdpA1 LYS 36 HB3 0.12 -0.02 -0.06 -0.04 1.79 1.78 2wdpA1 LYS 36 HG2 0.04 -0.08 0.09 -0.04 1.46 1.47 2wdpA1 LYS 36 HG3 0.07 0.11 -0.15 -0.04 1.46 1.45 2wdpA1 LYS 36 HD2 0.22 0.01 -0.01 -0.04 1.69 1.87 2wdpA1 LYS 36 HD3 0.16 -0.03 -0.02 -0.04 1.68 1.75 2wdpA1 LYS 36 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.02 2wdpA1 LYS 36 HE3 0.11 -0.01 -0.01 -0.04 2.99 3.05 2wdpA1 TYR 37 H 0.10 0.45 0.23 -0.55 8.29 8.52 2wdpA1 TYR 37 HA 0.01 0.02 0.53 -0.75 4.56 4.37 2wdpA1 TYR 37 HB2 -0.05 -0.06 0.17 -0.04 3.06 3.08 2wdpA1 TYR 37 HB3 -0.00 0.18 0.03 -0.04 2.98 3.14 2wdpA1 TYR 37 HD2 -0.02 0.12 -0.01 -0.04 7.15 7.20 2wdpA1 TYR 37 HE2 0.01 0.06 -0.03 -0.04 6.85 6.84 2wdpA1 LYS 38 H 0.16 0.15 0.23 -0.55 8.42 8.41 2wdpA1 LYS 38 HA 0.07 0.04 0.64 -0.75 4.32 4.32 2wdpA1 LYS 38 HB2 0.11 0.07 0.23 -0.04 1.87 2.24 2wdpA1 LYS 38 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.76 2wdpA1 LYS 38 HG2 0.01 -0.00 0.07 -0.04 1.46 1.50 2wdpA1 LYS 38 HG3 0.04 0.02 0.14 -0.04 1.46 1.61 2wdpA1 LYS 38 HD2 0.03 0.04 0.07 -0.04 1.69 1.79 2wdpA1 LYS 38 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 2wdpA1 LYS 38 HE2 0.00 0.01 0.05 -0.04 2.99 3.01 2wdpA1 LYS 38 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 2wdpA1 MET 39 H 0.09 0.17 0.14 -0.55 8.47 8.32 2wdpA1 MET 39 HA 0.17 0.23 0.89 -0.75 4.52 5.05 2wdpA1 MET 39 HB2 0.10 -0.04 0.17 -0.04 2.15 2.35 2wdpA1 MET 39 HB3 0.07 0.04 0.22 -0.04 2.03 2.31 2wdpA1 MET 39 HG2 0.08 0.12 -0.29 -0.04 2.63 2.50 2wdpA1 MET 39 HG3 -0.04 0.14 0.12 -0.04 2.56 2.74 2wdpA1 MET 39 HE3 -0.02 0.02 -0.00 -0.04 2.10 2.06 2wdpA1 ASP 40 H -0.00 0.14 -0.35 -0.55 8.40 7.64 2wdpA1 ASP 40 HA 0.02 0.26 0.79 -0.75 4.63 4.95 2wdpA1 ASP 40 HB2 -0.03 0.01 0.14 -0.04 2.71 2.78 2wdpA1 ASP 40 HB3 -0.01 -0.04 -0.06 -0.04 2.70 2.55 2wdpA1 HIS 41 H 0.20 0.10 -0.29 -0.55 8.41 7.88 2wdpA1 HIS 41 HA 0.01 0.08 0.69 -0.75 4.63 4.66 2wdpA1 HIS 41 HB2 0.00 0.11 -0.29 -0.04 3.26 3.04 2wdpA1 HIS 41 HB3 0.01 -0.06 -0.26 -0.04 3.20 2.85 2wdpA1 HIS 41 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 2wdpA1 HIS 41 HE1 0.04 0.06 0.08 -0.04 7.75 7.89 2wdpA1 ARG 42 H 0.10 0.08 0.13 -0.55 8.46 8.22 2wdpA1 ARG 42 HA 0.03 0.04 0.36 -0.75 4.34 4.01 2wdpA1 ARG 42 HB2 0.03 -0.05 0.15 -0.04 1.90 1.99 2wdpA1 ARG 42 HB3 0.04 0.03 0.16 -0.04 1.80 1.99 2wdpA1 ARG 42 HG2 0.01 0.01 -0.16 -0.04 1.67 1.50 2wdpA1 ARG 42 HG3 0.01 0.02 0.05 -0.04 1.67 1.72 2wdpA1 ARG 42 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 2wdpA1 ARG 42 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2wdpA1 ARG 43 H 0.05 0.63 0.03 -0.55 8.46 8.62 2wdpA1 ARG 43 HA -0.01 0.19 0.89 -0.75 4.34 4.66 2wdpA1 ARG 43 HB2 -0.00 0.01 -0.09 -0.04 1.90 1.77 2wdpA1 ARG 43 HB3 -0.02 -0.09 0.03 -0.04 1.80 1.69 2wdpA1 ARG 43 HG2 0.00 0.10 -0.18 -0.04 1.67 1.56 2wdpA1 ARG 43 HG3 0.01 -0.04 -0.16 -0.04 1.67 1.43 2wdpA1 ARG 43 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.06 2wdpA1 ARG 43 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.11 2wdpA1 ARG 44 H -0.10 0.26 0.15 -0.55 8.46 8.22 2wdpA1 ARG 44 HA -0.15 0.09 0.62 -0.75 4.34 4.15 2wdpA1 ARG 44 HB2 -0.30 0.08 0.08 -0.04 1.90 1.72 2wdpA1 ARG 44 HB3 -0.40 0.09 -0.19 -0.04 1.80 1.26 2wdpA1 ARG 44 HG2 -1.96 -0.01 -0.30 -0.04 1.67 -0.64 2wdpA1 ARG 44 HG3 -1.26 -0.06 -0.43 -0.04 1.67 -0.12 2wdpA1 ARG 44 HD2 -0.33 -0.08 -0.06 -0.04 3.22 2.71 2wdpA1 ARG 44 HD3 -0.21 -0.05 0.10 -0.04 3.22 3.02 2wdpA1 GLY 45 H -0.10 0.13 0.02 -0.55 8.43 7.93 2wdpA1 GLY 45 HA2 0.03 -0.02 0.25 -0.51 4.01 3.76 2wdpA1 GLY 45 HA3 0.04 0.49 0.89 -0.51 4.01 4.92 2wdpA1 ILE 46 H 0.22 0.21 0.21 -0.55 8.25 8.34 2wdpA1 ILE 46 HA 0.09 0.22 0.85 -0.75 4.18 4.59 2wdpA1 ILE 46 HB 0.36 0.01 0.16 -0.04 1.89 2.37 2wdpA1 ILE 46 HG12 0.07 0.04 0.00 -0.04 1.49 1.56 2wdpA1 ILE 46 HG13 0.07 -0.09 -0.06 -0.04 1.21 1.08 2wdpA1 ILE 46 HG23 0.11 0.00 -0.18 -0.04 0.93 0.82 2wdpA1 ILE 46 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2wdpA1 ALA 47 H -0.06 0.58 0.10 -0.55 8.40 8.48 2wdpA1 ALA 47 HA -0.71 0.21 0.81 -0.75 4.34 3.90 2wdpA1 ALA 47 HB3 -0.78 -0.02 -0.09 -0.04 1.41 0.48 2wdpA1 LEU 48 H -0.56 0.79 0.22 -0.55 8.37 8.27 2wdpA1 LEU 48 HA -0.11 0.16 0.81 -0.75 4.35 4.45 2wdpA1 LEU 48 HB2 0.07 0.05 0.11 -0.04 1.64 1.83 2wdpA1 LEU 48 HB3 -0.16 -0.07 0.28 -0.04 1.64 1.66 2wdpA1 LEU 48 HG 0.11 0.03 -0.03 -0.04 1.64 1.70 2wdpA1 LEU 48 HD13 0.48 0.00 -0.05 -0.04 0.93 1.32 2wdpA1 LEU 48 HD23 -0.22 -0.03 -0.31 -0.04 0.89 0.30 2wdpA1 ILE 49 H -0.21 0.79 0.39 -0.55 8.25 8.67 2wdpA1 ILE 49 HA -0.19 0.15 1.14 -0.75 4.18 4.53 2wdpA1 ILE 49 HB -0.15 -0.04 0.14 -0.04 1.89 1.80 2wdpA1 ILE 49 HG12 -0.17 -0.01 -0.13 -0.04 1.49 1.14 2wdpA1 ILE 49 HG13 -0.21 0.05 -0.35 -0.04 1.21 0.67 2wdpA1 ILE 49 HG23 -0.12 -0.02 -0.16 -0.04 0.93 0.58 2wdpA1 ILE 49 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.63 2wdpA1 PHE 50 H -0.06 0.80 0.33 -0.55 8.34 8.86 2wdpA1 PHE 50 HA -0.54 0.17 0.64 -0.75 4.62 4.14 2wdpA1 PHE 50 HB2 -0.24 0.02 -0.04 -0.04 3.15 2.85 2wdpA1 PHE 50 HB3 -0.15 0.04 0.23 -0.04 3.06 3.13 2wdpA1 PHE 50 HD2 -0.33 -0.00 -0.19 -0.04 7.28 6.71 2wdpA1 PHE 50 HE2 0.11 -0.03 -0.17 -0.04 7.38 7.25 2wdpA1 PHE 50 HZ 0.12 -0.05 -0.13 -0.04 7.32 7.22 2wdpA1 ASN 51 H -0.59 0.69 0.50 -0.55 8.53 8.58 2wdpA1 ASN 51 HA -0.32 0.19 1.02 -0.75 4.76 4.89 2wdpA1 ASN 51 HB2 -0.27 0.04 0.12 -0.04 2.88 2.72 2wdpA1 ASN 51 HB3 -0.24 -0.08 -0.12 -0.04 2.79 2.31 2wdpA1 ASN 51 HD21 -0.13 0.00 -0.12 -0.04 7.03 6.74 2wdpA1 ASN 51 HD22 -0.18 0.06 -0.10 -0.04 7.74 7.48 2wdpA1 HIS 52 H -0.31 0.82 0.28 -0.55 8.41 8.65 2wdpA1 HIS 52 HA -0.22 -0.07 0.54 -0.75 4.63 4.12 2wdpA1 HIS 52 HB2 -0.41 0.03 0.04 -0.04 3.26 2.88 2wdpA1 HIS 52 HB3 -0.33 0.12 0.29 -0.04 3.20 3.25 2wdpA1 HIS 52 HD2 -0.57 -0.02 -0.06 -0.04 6.97 6.28 2wdpA1 HIS 52 HE1 0.02 0.02 -0.09 -0.04 7.75 7.66 2wdpA1 GLU 53 H -0.11 -0.07 0.26 -0.55 8.60 8.14 2wdpA1 GLU 53 HA -0.06 0.25 0.94 -0.75 4.29 4.67 2wdpA1 GLU 53 HB2 -0.11 -0.14 0.07 -0.04 2.09 1.87 2wdpA1 GLU 53 HB3 -0.06 0.03 0.01 -0.04 1.99 1.93 2wdpA1 GLU 53 HG2 -0.17 0.00 -0.58 -0.04 2.34 1.54 2wdpA1 GLU 53 HG3 -0.10 -0.01 -0.09 -0.04 2.34 2.09 2wdpA1 ARG 54 H -0.13 -0.06 0.06 -0.55 8.46 7.78 2wdpA1 ARG 54 HA -0.31 0.06 0.28 -0.75 4.34 3.61 2wdpA1 ARG 54 HB2 -0.84 0.05 0.04 -0.04 1.90 1.11 2wdpA1 ARG 54 HB3 -0.31 0.06 -0.05 -0.04 1.80 1.46 2wdpA1 ARG 54 HG2 -0.12 -0.14 0.02 -0.04 1.67 1.39 2wdpA1 ARG 54 HG3 -1.10 0.02 -0.21 -0.04 1.67 0.33 2wdpA1 ARG 54 HD2 -0.46 0.03 -0.05 -0.04 3.22 2.70 2wdpA1 ARG 54 HD3 -0.13 0.20 -0.00 -0.04 3.22 3.24 2wdpA1 PHE 55 H -0.53 0.18 0.19 -0.55 8.34 7.63 2wdpA1 PHE 55 HA -0.72 0.02 0.30 -0.75 4.62 3.47 2wdpA1 PHE 55 HB2 0.12 0.26 0.15 -0.04 3.15 3.64 2wdpA1 PHE 55 HB3 0.02 -0.16 0.06 -0.04 3.06 2.94 2wdpA1 PHE 55 HD2 0.12 0.04 -0.09 -0.04 7.28 7.30 2wdpA1 PHE 55 HE2 0.14 0.03 -0.06 -0.04 7.38 7.45 2wdpA1 PHE 55 HZ 0.11 0.04 -0.06 -0.04 7.32 7.37 2wdpA1 PHE 56 H -0.31 0.35 -0.34 -0.55 8.34 7.49 2wdpA1 PHE 56 HA -0.65 -0.06 0.68 -0.75 4.62 3.83 2wdpA1 PHE 56 HB2 -0.65 0.04 0.04 -0.04 3.15 2.54 2wdpA1 PHE 56 HB3 -0.44 -0.02 0.08 -0.04 3.06 2.64 2wdpA1 PHE 56 HD2 -0.88 -0.14 -0.03 -0.04 7.28 6.19 2wdpA1 PHE 56 HE2 -0.34 0.07 0.04 -0.04 7.38 7.10 2wdpA1 PHE 56 HZ -0.22 -0.08 0.07 -0.04 7.32 7.05 2wdpA1 TRP 57 H -0.93 0.07 0.22 -0.55 7.97 6.78 2wdpA1 TRP 57 HA -0.36 0.02 0.50 -0.75 4.62 4.03 2wdpA1 TRP 57 HB2 -0.49 -0.00 0.13 -0.04 3.23 2.83 2wdpA1 TRP 57 HB3 -0.51 -0.02 0.18 -0.04 3.23 2.84 2wdpA1 TRP 57 HD1 -0.09 -0.08 0.02 -0.04 7.22 7.02 2wdpA1 TRP 57 HE1 0.04 -0.05 -0.00 -0.04 10.20 10.15 2wdpA1 TRP 57 HE3 -0.11 -0.08 0.12 -0.04 7.59 7.48 2wdpA1 TRP 57 HZ2 0.16 -0.01 -0.00 -0.04 7.44 7.55 2wdpA1 TRP 57 HZ3 0.00 -0.01 0.03 -0.04 7.13 7.11 2wdpA1 TRP 57 HH2 0.10 0.01 0.02 -0.04 7.19 7.28 2wdpA1 HIS 58 H -0.16 0.16 0.10 -0.55 8.41 7.96 2wdpA1 HIS 58 HA -0.03 0.07 0.28 -0.75 4.63 4.19 2wdpA1 HIS 58 HB2 -0.28 0.06 -0.15 -0.04 3.26 2.84 2wdpA1 HIS 58 HB3 -0.08 0.02 0.12 -0.04 3.20 3.21 2wdpA1 HIS 58 HD2 -0.09 -0.01 -0.03 -0.04 6.97 6.79 2wdpA1 HIS 58 HE1 -0.04 0.05 0.02 -0.04 7.75 7.74 2wdpA1 LEU 59 H 0.05 0.08 -0.07 -0.55 8.37 7.89 2wdpA1 LEU 59 HA 0.14 0.07 0.47 -0.75 4.35 4.27 2wdpA1 LEU 59 HB2 0.07 -0.03 0.06 -0.04 1.64 1.70 2wdpA1 LEU 59 HB3 0.04 0.01 0.18 -0.04 1.64 1.83 2wdpA1 LEU 59 HG 0.01 0.00 -0.01 -0.04 1.64 1.60 2wdpA1 LEU 59 HD13 -0.07 0.04 -0.08 -0.04 0.93 0.77 2wdpA1 LEU 59 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 2wdpA1 THR 60 H 0.08 0.37 0.42 -0.55 8.28 8.61 2wdpA1 THR 60 HA 0.03 0.13 0.49 -0.75 4.39 4.29 2wdpA1 THR 60 HB 0.02 -0.02 0.19 -0.04 4.32 4.46 2wdpA1 THR 60 HG23 0.02 0.09 0.12 -0.04 1.22 1.41 2wdpA1 LEU 61 H 0.02 0.17 0.18 -0.55 8.37 8.19 2wdpA1 LEU 61 HA 0.02 0.13 0.35 -0.75 4.35 4.10 2wdpA1 LEU 61 HB2 0.02 0.04 0.14 -0.04 1.64 1.79 2wdpA1 LEU 61 HB3 0.02 0.04 0.11 -0.04 1.64 1.76 2wdpA1 LEU 61 HG 0.01 -0.06 -0.06 -0.04 1.64 1.50 2wdpA1 LEU 61 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 2wdpA1 LEU 61 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2wdpA1 PRO 62 HA 0.02 0.04 0.30 -0.51 4.44 4.29 2wdpA1 PRO 62 HB2 0.01 0.01 -0.05 -0.04 2.28 2.22 2wdpA1 PRO 62 HB3 0.02 0.09 -0.02 -0.04 2.02 2.06 2wdpA1 PRO 62 HG2 0.01 0.08 0.07 -0.04 2.03 2.15 2wdpA1 PRO 62 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2wdpA1 PRO 62 HD2 0.02 -0.07 0.17 -0.04 3.68 3.75 2wdpA1 PRO 62 HD3 0.02 0.19 0.13 -0.04 3.65 3.94 2wdpA1 GLU 63 H 0.02 0.10 -0.43 -0.55 8.60 7.75 2wdpA1 GLU 63 HA 0.04 0.01 0.35 -0.75 4.29 3.94 2wdpA1 GLU 63 HB2 -0.00 0.12 0.10 -0.04 2.09 2.26 2wdpA1 GLU 63 HB3 -0.15 0.02 -0.00 -0.04 1.99 1.82 2wdpA1 GLU 63 HG2 0.03 -0.05 0.08 -0.04 2.34 2.35 2wdpA1 GLU 63 HG3 0.03 -0.05 0.03 -0.04 2.34 2.32 2wdpA1 ARG 64 H 0.02 0.56 -0.12 -0.55 8.46 8.37 2wdpA1 ARG 64 HA 0.04 0.02 0.46 -0.75 4.34 4.10 2wdpA1 ARG 64 HB2 0.01 0.05 0.04 -0.04 1.90 1.96 2wdpA1 ARG 64 HB3 0.01 0.05 0.06 -0.04 1.80 1.89 2wdpA1 ARG 64 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 2wdpA1 ARG 64 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 2wdpA1 ARG 64 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2wdpA1 ARG 64 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2wdpA1 ARG 65 H 0.02 0.80 -0.05 -0.55 8.46 8.67 2wdpA1 ARG 65 HA 0.01 0.04 0.49 -0.75 4.34 4.12 2wdpA1 ARG 65 HB2 0.02 0.02 0.11 -0.04 1.90 2.00 2wdpA1 ARG 65 HB3 0.01 0.10 0.06 -0.04 1.80 1.93 2wdpA1 ARG 65 HG2 0.01 0.01 0.03 -0.04 1.67 1.67 2wdpA1 ARG 65 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 2wdpA1 ARG 65 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.06 2wdpA1 ARG 65 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2wdpA1 GLY 66 H 0.02 0.63 -0.17 -0.55 8.43 8.37 2wdpA1 GLY 66 HA2 0.02 0.04 0.46 -0.51 4.01 4.01 2wdpA1 GLY 66 HA3 0.02 0.06 0.32 -0.51 4.01 3.89 2wdpA1 THR 67 H 0.01 0.60 -0.12 -0.55 8.28 8.21 2wdpA1 THR 67 HA -0.07 -0.04 0.49 -0.75 4.39 4.02 2wdpA1 THR 67 HB -0.01 0.12 0.13 -0.04 4.32 4.52 2wdpA1 THR 67 HG23 -0.14 -0.02 -0.17 -0.04 1.22 0.85 2wdpA1 CYS 68 H -0.01 0.47 -0.17 -0.55 8.50 8.23 2wdpA1 CYS 68 HA -0.04 0.02 0.38 -0.75 4.58 4.18 2wdpA1 CYS 68 HB2 -0.01 0.11 0.07 -0.04 2.97 3.10 2wdpA1 CYS 68 HB3 -0.02 -0.02 0.01 -0.04 2.97 2.90 2wdpA1 ALA 69 H -0.01 0.50 -0.29 -0.55 8.40 8.06 2wdpA1 ALA 69 HA -0.01 0.01 0.48 -0.75 4.34 4.06 2wdpA1 ALA 69 HB3 0.01 0.06 0.03 -0.04 1.41 1.47 2wdpA1 ASP 70 H -0.01 0.59 -0.14 -0.55 8.40 8.29 2wdpA1 ASP 70 HA -0.01 0.01 0.33 -0.75 4.63 4.21 2wdpA1 ASP 70 HB2 -0.03 0.15 0.21 -0.04 2.71 3.00 2wdpA1 ASP 70 HB3 -0.01 -0.04 0.00 -0.04 2.70 2.62 2wdpA1 ARG 71 H -0.04 0.61 -0.08 -0.55 8.46 8.40 2wdpA1 ARG 71 HA -0.04 -0.00 0.41 -0.75 4.34 3.95 2wdpA1 ARG 71 HB2 -0.07 -0.02 0.05 -0.04 1.90 1.81 2wdpA1 ARG 71 HB3 -0.05 0.08 0.09 -0.04 1.80 1.89 2wdpA1 ARG 71 HG2 -0.04 0.02 -0.35 -0.04 1.67 1.26 2wdpA1 ARG 71 HG3 -0.07 -0.02 -0.03 -0.04 1.67 1.50 2wdpA1 ARG 71 HD2 -0.04 0.01 -0.08 -0.04 3.22 3.06 2wdpA1 ARG 71 HD3 -0.08 -0.02 -0.06 -0.04 3.22 3.02 2wdpA1 ASP 72 H -0.02 0.64 -0.17 -0.55 8.40 8.31 2wdpA1 ASP 72 HA -0.02 0.02 0.57 -0.75 4.63 4.44 2wdpA1 ASP 72 HB2 -0.01 0.10 0.16 -0.04 2.71 2.91 2wdpA1 ASP 72 HB3 -0.01 -0.04 -0.02 -0.04 2.70 2.58 2wdpA1 ASN 73 H -0.02 0.69 -0.11 -0.55 8.53 8.54 2wdpA1 ASN 73 HA -0.03 0.02 0.38 -0.75 4.76 4.38 2wdpA1 ASN 73 HB2 -0.02 0.24 0.15 -0.04 2.88 3.21 2wdpA1 ASN 73 HB3 -0.03 -0.00 0.14 -0.04 2.79 2.86 2wdpA1 ASN 73 HD21 -0.03 0.00 0.01 -0.04 7.03 6.98 2wdpA1 ASN 73 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 2wdpA1 LEU 74 H -0.02 0.68 -0.09 -0.55 8.37 8.40 2wdpA1 LEU 74 HA -0.04 -0.01 0.26 -0.75 4.35 3.81 2wdpA1 LEU 74 HB2 0.01 0.11 0.09 -0.04 1.64 1.82 2wdpA1 LEU 74 HB3 0.15 -0.04 -0.02 -0.04 1.64 1.68 2wdpA1 LEU 74 HG -0.00 -0.00 0.03 -0.04 1.64 1.62 2wdpA1 LEU 74 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 2wdpA1 LEU 74 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 2wdpA1 THR 75 H -0.01 0.38 -0.46 -0.55 8.28 7.64 2wdpA1 THR 75 HA 0.02 -0.01 0.23 -0.75 4.39 3.88 2wdpA1 THR 75 HB -0.01 0.11 0.19 -0.04 4.32 4.56 2wdpA1 THR 75 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 2wdpA1 ARG 76 H -0.02 0.47 -0.20 -0.55 8.46 8.15 2wdpA1 ARG 76 HA -0.01 0.02 0.35 -0.75 4.34 3.94 2wdpA1 ARG 76 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 2wdpA1 ARG 76 HB3 -0.04 0.11 0.16 -0.04 1.80 1.99 2wdpA1 ARG 76 HG2 -0.04 0.01 -0.19 -0.04 1.67 1.42 2wdpA1 ARG 76 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.60 2wdpA1 ARG 76 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.11 2wdpA1 ARG 76 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 2wdpA1 ARG 77 H -0.09 0.49 -0.12 -0.55 8.46 8.19 2wdpA1 ARG 77 HA -0.13 0.08 0.35 -0.75 4.34 3.89 2wdpA1 ARG 77 HB2 -0.35 -0.02 0.07 -0.04 1.90 1.55 2wdpA1 ARG 77 HB3 -0.34 -0.03 -0.06 -0.04 1.80 1.32 2wdpA1 ARG 77 HG2 -0.12 0.18 0.06 -0.04 1.67 1.75 2wdpA1 ARG 77 HG3 -0.17 -0.07 0.07 -0.04 1.67 1.47 2wdpA1 ARG 77 HD2 -0.13 -0.02 -0.02 -0.04 3.22 3.02 2wdpA1 ARG 77 HD3 -0.10 -0.02 -0.11 -0.04 3.22 2.96 2wdpA1 PHE 78 H -0.09 0.58 -0.09 -0.55 8.34 8.19 2wdpA1 PHE 78 HA -0.08 0.07 0.51 -0.75 4.62 4.36 2wdpA1 PHE 78 HB2 -0.20 0.15 0.04 -0.04 3.15 3.10 2wdpA1 PHE 78 HB3 -0.31 -0.05 -0.10 -0.04 3.06 2.56 2wdpA1 PHE 78 HD2 -0.60 0.07 -0.06 -0.04 7.28 6.65 2wdpA1 PHE 78 HE2 -0.43 -0.02 -0.11 -0.04 7.38 6.78 2wdpA1 PHE 78 HZ -0.20 -0.03 -0.12 -0.04 7.32 6.93 2wdpA1 SER 79 H 0.07 0.58 -0.14 -0.55 8.46 8.42 2wdpA1 SER 79 HA 0.09 0.22 0.50 -0.75 4.49 4.55 2wdpA1 SER 79 HB2 0.02 0.08 0.20 -0.04 3.95 4.20 2wdpA1 SER 79 HB3 0.02 -0.06 0.04 -0.04 3.93 3.88 2wdpA1 ASP 80 H -0.00 0.46 -0.31 -0.55 8.40 8.00 2wdpA1 ASP 80 HA 0.00 0.00 0.37 -0.75 4.63 4.25 2wdpA1 ASP 80 HB2 -0.05 0.17 0.17 -0.04 2.71 2.96 2wdpA1 ASP 80 HB3 -0.03 -0.04 0.06 -0.04 2.70 2.66 2wdpA1 LEU 81 H 0.04 0.20 -0.58 -0.55 8.37 7.49 2wdpA1 LEU 81 HA 0.00 0.15 0.65 -0.75 4.35 4.40 2wdpA1 LEU 81 HB2 0.16 -0.02 0.08 -0.04 1.64 1.82 2wdpA1 LEU 81 HB3 -0.08 -0.01 0.10 -0.04 1.64 1.61 2wdpA1 LEU 81 HG -0.09 0.12 -0.07 -0.04 1.64 1.55 2wdpA1 LEU 81 HD13 -0.33 -0.06 -0.10 -0.04 0.93 0.41 2wdpA1 LEU 81 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 2wdpA1 GLY 82 H 0.03 0.42 -0.31 -0.55 8.43 8.03 2wdpA1 GLY 82 HA2 -0.03 0.01 0.28 -0.51 4.01 3.76 2wdpA1 GLY 82 HA3 -0.12 0.09 0.64 -0.51 4.01 4.11 2wdpA1 PHE 83 H 0.20 0.45 0.01 -0.55 8.34 8.45 2wdpA1 PHE 83 HA -0.05 0.10 0.26 -0.75 4.62 4.18 2wdpA1 PHE 83 HB2 -0.01 -0.03 -0.25 -0.04 3.15 2.82 2wdpA1 PHE 83 HB3 -0.13 -0.08 -0.32 -0.04 3.06 2.49 2wdpA1 PHE 83 HD2 -0.11 0.08 -0.43 -0.04 7.28 6.78 2wdpA1 PHE 83 HE2 -0.49 0.01 -0.27 -0.04 7.38 6.59 2wdpA1 PHE 83 HZ -0.50 -0.01 -0.20 -0.04 7.32 6.57 2wdpA1 GLU 84 H 0.09 0.68 0.32 -0.55 8.60 9.14 2wdpA1 GLU 84 HA 0.04 0.12 0.84 -0.75 4.29 4.54 2wdpA1 GLU 84 HB2 0.02 0.03 0.09 -0.04 2.09 2.20 2wdpA1 GLU 84 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 2wdpA1 GLU 84 HG2 0.04 -0.05 -0.18 -0.04 2.34 2.10 2wdpA1 GLU 84 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 2wdpA1 VAL 85 H 0.03 0.22 0.09 -0.55 8.24 8.04 2wdpA1 VAL 85 HA -0.05 0.22 0.71 -0.75 4.13 4.26 2wdpA1 VAL 85 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 2wdpA1 VAL 85 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 2wdpA1 VAL 85 HG23 0.03 0.06 -0.05 -0.04 0.95 0.95 2wdpA1 LYS 86 H -0.05 0.62 0.36 -0.55 8.42 8.80 2wdpA1 LYS 86 HA 0.04 0.13 0.90 -0.75 4.32 4.64 2wdpA1 LYS 86 HB2 0.10 -0.04 0.13 -0.04 1.87 2.02 2wdpA1 LYS 86 HB3 0.18 -0.00 -0.01 -0.04 1.79 1.92 2wdpA1 LYS 86 HG2 0.06 0.05 -0.38 -0.04 1.46 1.14 2wdpA1 LYS 86 HG3 0.11 0.01 -0.08 -0.04 1.46 1.45 2wdpA1 LYS 86 HD2 0.08 -0.05 0.01 -0.04 1.69 1.70 2wdpA1 LYS 86 HD3 0.05 0.19 -0.05 -0.04 1.68 1.82 2wdpA1 LYS 86 HE2 0.04 0.01 -0.11 -0.04 2.99 2.89 2wdpA1 LYS 86 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.94 2wdpA1 CYS 87 H 0.03 0.18 0.18 -0.55 8.50 8.35 2wdpA1 CYS 87 HA -0.18 0.31 1.24 -0.75 4.58 5.19 2wdpA1 CYS 87 HB2 -0.02 -0.05 0.09 -0.04 2.97 2.95 2wdpA1 CYS 87 HB3 -0.09 0.00 0.08 -0.04 2.97 2.92 2wdpA1 PHE 88 H -0.46 0.65 0.43 -0.55 8.34 8.40 2wdpA1 PHE 88 HA -0.07 0.04 0.26 -0.75 4.62 4.10 2wdpA1 PHE 88 HB2 -0.04 -0.14 0.26 -0.04 3.15 3.19 2wdpA1 PHE 88 HB3 -0.01 0.23 0.22 -0.04 3.06 3.45 2wdpA1 PHE 88 HD2 -0.02 0.04 -0.34 -0.04 7.28 6.92 2wdpA1 PHE 88 HE2 0.36 0.02 -0.16 -0.04 7.38 7.56 2wdpA1 PHE 88 HZ 0.26 0.06 -0.17 -0.04 7.32 7.42 2wdpA1 ASN 89 H 0.12 0.16 0.25 -0.55 8.53 8.51 2wdpA1 ASN 89 HA -0.49 0.30 1.13 -0.75 4.76 4.95 2wdpA1 ASN 89 HB2 -0.21 0.04 0.29 -0.04 2.88 2.95 2wdpA1 ASN 89 HB3 -0.17 0.08 -0.08 -0.04 2.79 2.59 2wdpA1 ASN 89 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.97 2wdpA1 ASN 89 HD22 -0.07 0.10 -0.03 -0.04 7.74 7.69 2wdpA1 ASP 90 H -0.22 0.22 0.31 -0.55 8.40 8.16 2wdpA1 ASP 90 HA 0.01 0.21 0.90 -0.75 4.63 4.99 2wdpA1 ASP 90 HB2 0.10 0.08 0.13 -0.04 2.71 2.97 2wdpA1 ASP 90 HB3 0.15 0.13 -0.04 -0.04 2.70 2.89 2wdpA1 LEU 91 H -0.08 0.13 -0.08 -0.55 8.37 7.79 2wdpA1 LEU 91 HA -0.11 0.05 0.25 -0.75 4.35 3.79 2wdpA1 LEU 91 HB2 -0.05 -0.02 0.08 -0.04 1.64 1.61 2wdpA1 LEU 91 HB3 -0.04 0.10 -0.04 -0.04 1.64 1.62 2wdpA1 LEU 91 HG -0.09 -0.11 0.05 -0.04 1.64 1.45 2wdpA1 LEU 91 HD13 -0.04 0.03 -0.02 -0.04 0.93 0.87 2wdpA1 LEU 91 HD23 -0.09 0.02 -0.09 -0.04 0.89 0.69 2wdpA1 LYS 92 H -0.03 -0.13 -0.30 -0.55 8.42 7.41 2wdpA1 LYS 92 HA -0.01 0.21 0.58 -0.75 4.32 4.35 2wdpA1 LYS 92 HB2 -0.01 0.03 -0.02 -0.04 1.87 1.83 2wdpA1 LYS 92 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 2wdpA1 LYS 92 HG2 -0.01 -0.21 -0.11 -0.04 1.46 1.09 2wdpA1 LYS 92 HG3 -0.00 0.08 0.02 -0.04 1.46 1.52 2wdpA1 LYS 92 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2wdpA1 LYS 92 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2wdpA1 LYS 92 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 2wdpA1 LYS 92 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 2wdpA1 ALA 93 H -0.01 0.01 -0.19 -0.55 8.40 7.67 2wdpA1 ALA 93 HA -0.01 -0.02 -0.29 -0.75 4.34 3.26 2wdpA1 ALA 93 HB3 -0.03 -0.00 -0.40 -0.04 1.41 0.93 2wdpA1 GLU 94 H 0.01 0.63 0.14 -0.55 8.60 8.82 2wdpA1 GLU 94 HA 0.01 0.13 0.58 -0.75 4.29 4.25 2wdpA1 GLU 94 HB2 -0.00 0.05 0.01 -0.04 2.09 2.11 2wdpA1 GLU 94 HB3 0.01 0.09 0.16 -0.04 1.99 2.21 2wdpA1 GLU 94 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 2wdpA1 GLU 94 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.17 2wdpA1 GLU 95 H -0.02 0.12 -0.16 -0.55 8.60 7.99 2wdpA1 GLU 95 HA -0.05 0.17 0.67 -0.75 4.29 4.33 2wdpA1 GLU 95 HB2 -0.05 0.08 0.14 -0.04 2.09 2.22 2wdpA1 GLU 95 HB3 -0.03 0.06 0.03 -0.04 1.99 2.01 2wdpA1 GLU 95 HG2 -0.03 -0.15 -0.03 -0.04 2.34 2.10 2wdpA1 GLU 95 HG3 -0.05 0.04 -0.17 -0.04 2.34 2.12 2wdpA1 LEU 96 H -0.02 0.75 -0.38 -0.55 8.37 8.17 2wdpA1 LEU 96 HA -0.14 0.11 0.67 -0.75 4.35 4.23 2wdpA1 LEU 96 HB2 0.04 -0.18 0.25 -0.04 1.64 1.71 2wdpA1 LEU 96 HB3 0.03 0.65 0.37 -0.04 1.64 2.65 2wdpA1 LEU 96 HG 0.12 0.03 -0.21 -0.04 1.64 1.55 2wdpA1 LEU 96 HD13 0.40 0.01 -0.10 -0.04 0.93 1.20 2wdpA1 LEU 96 HD23 0.15 -0.02 -0.00 -0.04 0.89 0.97 2wdpA1 LEU 97 H 0.00 0.36 0.01 -0.55 8.37 8.19 2wdpA1 LEU 97 HA 0.04 0.08 0.42 -0.75 4.35 4.13 2wdpA1 LEU 97 HB2 0.00 0.11 0.17 -0.04 1.64 1.89 2wdpA1 LEU 97 HB3 0.01 0.04 -0.02 -0.04 1.64 1.62 2wdpA1 LEU 97 HG 0.05 0.01 0.05 -0.04 1.64 1.72 2wdpA1 LEU 97 HD13 0.05 -0.01 0.05 -0.04 0.93 0.98 2wdpA1 LEU 97 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2wdpA1 LEU 98 H -0.04 0.20 -0.27 -0.55 8.37 7.71 2wdpA1 LEU 98 HA -0.04 0.08 0.40 -0.75 4.35 4.03 2wdpA1 LEU 98 HB2 -0.07 -0.15 0.03 -0.04 1.64 1.41 2wdpA1 LEU 98 HB3 -0.07 0.10 -0.09 -0.04 1.64 1.54 2wdpA1 LEU 98 HG -0.05 0.04 -0.00 -0.04 1.64 1.60 2wdpA1 LEU 98 HD13 -0.05 0.02 -0.00 -0.04 0.93 0.86 2wdpA1 LEU 98 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.80 2wdpA1 LYS 99 H -0.18 0.38 -0.27 -0.55 8.42 7.80 2wdpA1 LYS 99 HA -0.14 0.03 0.34 -0.75 4.32 3.80 2wdpA1 LYS 99 HB2 -1.07 0.08 0.02 -0.04 1.87 0.86 2wdpA1 LYS 99 HB3 -0.81 -0.01 0.03 -0.04 1.79 0.95 2wdpA1 LYS 99 HG2 -0.28 0.62 0.33 -0.04 1.46 2.09 2wdpA1 LYS 99 HG3 -0.54 -0.12 0.11 -0.04 1.46 0.87 2wdpA1 LYS 99 HD2 -0.12 -0.05 -0.01 -0.04 1.69 1.46 2wdpA1 LYS 99 HD3 -0.11 -0.06 0.06 -0.04 1.68 1.53 2wdpA1 LYS 99 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 2wdpA1 LYS 99 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 2wdpA1 ILE 100 H -0.09 0.35 -0.53 -0.55 8.25 7.42 2wdpA1 ILE 100 HA 0.10 0.05 0.45 -0.75 4.18 4.02 2wdpA1 ILE 100 HB 0.04 -0.06 0.27 -0.04 1.89 2.10 2wdpA1 ILE 100 HG12 0.20 -0.00 -0.07 -0.04 1.49 1.58 2wdpA1 ILE 100 HG13 0.10 0.12 -0.14 -0.04 1.21 1.25 2wdpA1 ILE 100 HG23 0.04 0.01 -0.18 -0.04 0.93 0.76 2wdpA1 ILE 100 HD13 0.11 -0.02 -0.11 -0.04 0.88 0.82 2wdpA1 HIS 101 H 0.13 0.84 0.22 -0.55 8.41 9.05 2wdpA1 HIS 101 HA -0.04 0.01 0.45 -0.75 4.63 4.30 2wdpA1 HIS 101 HB2 -0.03 0.11 0.16 -0.04 3.26 3.46 2wdpA1 HIS 101 HB3 -0.03 0.05 0.01 -0.04 3.20 3.19 2wdpA1 HIS 101 HD2 -0.03 0.00 -0.08 -0.04 6.97 6.82 2wdpA1 HIS 101 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 2wdpA1 GLU 102 H 0.06 0.41 -0.76 -0.55 8.60 7.77 2wdpA1 GLU 102 HA 0.05 -0.04 0.18 -0.75 4.29 3.73 2wdpA1 GLU 102 HB2 0.01 0.41 0.09 -0.04 2.09 2.56 2wdpA1 GLU 102 HB3 0.02 0.09 -0.00 -0.04 1.99 2.05 2wdpA1 GLU 102 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2wdpA1 GLU 102 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 2wdpA1 VAL 103 H 0.08 0.48 -0.09 -0.55 8.24 8.15 2wdpA1 VAL 103 HA 0.10 0.06 0.82 -0.75 4.13 4.35 2wdpA1 VAL 103 HB 0.36 0.02 -0.07 -0.04 2.12 2.40 2wdpA1 VAL 103 HG13 0.30 -0.03 0.02 -0.04 0.97 1.22 2wdpA1 VAL 103 HG23 0.26 0.12 0.16 -0.04 0.95 1.45 2wdpA1 SER 104 H -0.04 0.42 -0.15 -0.55 8.46 8.14 2wdpA1 SER 104 HA -0.28 0.06 0.41 -0.75 4.49 3.93 2wdpA1 SER 104 HB2 -0.28 0.08 0.16 -0.04 3.95 3.87 2wdpA1 SER 104 HB3 -0.27 -0.04 0.08 -0.04 3.93 3.67 2wdpA1 THR 105 H -0.05 0.27 -0.25 -0.55 8.28 7.70 2wdpA1 THR 105 HA -0.07 0.18 0.66 -0.75 4.39 4.40 2wdpA1 THR 105 HB -0.05 -0.04 0.04 -0.04 4.32 4.22 2wdpA1 THR 105 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.12 2wdpA1 VAL 106 H -0.01 0.18 -0.40 -0.55 8.24 7.46 2wdpA1 VAL 106 HA -0.05 -0.07 0.43 -0.75 4.13 3.69 2wdpA1 VAL 106 HB -0.10 0.12 0.12 -0.04 2.12 2.22 2wdpA1 VAL 106 HG13 -0.30 -0.05 -0.20 -0.04 0.97 0.38 2wdpA1 VAL 106 HG23 -0.02 0.15 0.15 -0.04 0.95 1.18 2wdpA1 SER 107 H -0.06 0.06 0.21 -0.55 8.46 8.12 2wdpA1 SER 107 HA 0.04 0.16 0.79 -0.75 4.49 4.73 2wdpA1 SER 107 HB2 -0.00 0.08 0.14 -0.04 3.95 4.12 2wdpA1 SER 107 HB3 -0.02 -0.01 0.18 -0.04 3.93 4.04 2wdpA1 HIS 108 H 0.20 0.16 0.06 -0.55 8.41 8.28 2wdpA1 HIS 108 HA -0.00 0.15 0.74 -0.75 4.63 4.76 2wdpA1 HIS 108 HB2 -0.02 0.09 -0.23 -0.04 3.26 3.06 2wdpA1 HIS 108 HB3 -0.02 0.04 0.04 -0.04 3.20 3.22 2wdpA1 HIS 108 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.85 2wdpA1 HIS 108 HE1 -0.20 -0.07 -0.04 -0.04 7.75 7.40 2wdpA1 ALA 109 H 0.05 0.02 -0.24 -0.55 8.40 7.68 2wdpA1 ALA 109 HA 0.05 0.19 0.43 -0.75 4.34 4.26 2wdpA1 ALA 109 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 2wdpA1 ASP 110 H 0.02 0.05 -0.34 -0.55 8.40 7.59 2wdpA1 ASP 110 HA 0.11 0.17 0.68 -0.75 4.63 4.84 2wdpA1 ASP 110 HB2 0.02 0.02 0.01 -0.04 2.71 2.72 2wdpA1 ASP 110 HB3 0.04 -0.07 0.17 -0.04 2.70 2.81 2wdpA1 ALA 111 H -0.06 0.58 -0.45 -0.55 8.40 7.93 2wdpA1 ALA 111 HA -0.04 0.30 0.84 -0.75 4.34 4.69 2wdpA1 ALA 111 HB3 0.01 0.01 -0.06 -0.04 1.41 1.34 2wdpA1 ASP 112 H -0.08 0.41 0.21 -0.55 8.40 8.39 2wdpA1 ASP 112 HA -0.22 0.04 0.67 -0.75 4.63 4.37 2wdpA1 ASP 112 HB2 -0.06 0.16 0.28 -0.04 2.71 3.05 2wdpA1 ASP 112 HB3 0.02 -0.07 0.09 -0.04 2.70 2.69 2wdpA1 CYS 113 H -0.05 0.38 0.17 -0.55 8.50 8.45 2wdpA1 CYS 113 HA -0.08 0.16 0.59 -0.75 4.58 4.50 2wdpA1 CYS 113 HB2 -0.08 0.09 0.16 -0.04 2.97 3.10 2wdpA1 CYS 113 HB3 -0.06 0.06 -0.39 -0.04 2.97 2.54 2wdpA1 PHE 114 H -0.07 0.57 0.29 -0.55 8.34 8.58 2wdpA1 PHE 114 HA -0.10 0.16 0.86 -0.75 4.62 4.79 2wdpA1 PHE 114 HB2 -0.27 0.03 -0.05 -0.04 3.15 2.83 2wdpA1 PHE 114 HB3 -0.43 0.01 0.13 -0.04 3.06 2.73 2wdpA1 PHE 114 HD2 -0.50 -0.06 -0.03 -0.04 7.28 6.64 2wdpA1 PHE 114 HE2 -0.65 -0.07 -0.12 -0.04 7.38 6.49 2wdpA1 PHE 114 HZ -0.30 -0.09 -0.08 -0.04 7.32 6.81 2wdpA1 VAL 115 H -0.90 0.66 0.32 -0.55 8.24 7.78 2wdpA1 VAL 115 HA -0.85 0.27 1.00 -0.75 4.13 3.79 2wdpA1 VAL 115 HB -1.18 0.00 0.14 -0.04 2.12 1.04 2wdpA1 VAL 115 HG13 -1.20 -0.03 -0.23 -0.04 0.97 -0.54 2wdpA1 VAL 115 HG23 -0.74 -0.00 -0.17 -0.04 0.95 -0.01 2wdpA1 CYS 116 H -0.86 0.71 0.40 -0.55 8.50 8.20 2wdpA1 CYS 116 HA -0.55 0.22 0.84 -0.75 4.58 4.34 2wdpA1 CYS 116 HB2 -0.50 0.06 -0.03 -0.04 2.97 2.45 2wdpA1 CYS 116 HB3 -0.65 -0.02 0.11 -0.04 2.97 2.37 2wdpA1 VAL 117 H -0.25 0.75 0.36 -0.55 8.24 8.54 2wdpA1 VAL 117 HA -0.05 0.25 1.19 -0.75 4.13 4.77 2wdpA1 VAL 117 HB -0.12 -0.09 0.17 -0.04 2.12 2.03 2wdpA1 VAL 117 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 2wdpA1 VAL 117 HG23 -0.26 0.01 -0.14 -0.04 0.95 0.52 2wdpA1 PHE 118 H 0.19 0.79 0.36 -0.55 8.34 9.13 2wdpA1 PHE 118 HA 0.12 0.20 1.04 -0.75 4.62 5.23 2wdpA1 PHE 118 HB2 -0.00 0.02 -0.04 -0.04 3.15 3.09 2wdpA1 PHE 118 HB3 0.01 -0.08 0.21 -0.04 3.06 3.17 2wdpA1 PHE 118 HD2 -0.12 0.00 -0.15 -0.04 7.28 6.97 2wdpA1 PHE 118 HE2 -0.18 -0.04 -0.13 -0.04 7.38 6.99 2wdpA1 PHE 118 HZ -0.38 -0.09 0.00 -0.04 7.32 6.81 2wdpA1 LEU 119 H -0.18 0.71 0.34 -0.55 8.37 8.69 2wdpA1 LEU 119 HA -0.01 0.07 0.90 -0.75 4.35 4.55 2wdpA1 LEU 119 HB2 -0.19 -0.03 0.13 -0.04 1.64 1.51 2wdpA1 LEU 119 HB3 -0.14 -0.03 0.03 -0.04 1.64 1.46 2wdpA1 LEU 119 HG -0.07 0.05 -0.19 -0.04 1.64 1.39 2wdpA1 LEU 119 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.67 2wdpA1 LEU 119 HD23 0.01 0.01 -0.09 -0.04 0.89 0.77 2wdpA1 SER 120 H -0.05 0.28 0.23 -0.55 8.46 8.38 2wdpA1 SER 120 HA -0.14 0.18 0.71 -0.75 4.49 4.49 2wdpA1 SER 120 HB2 0.31 -0.05 0.02 -0.04 3.95 4.19 2wdpA1 SER 120 HB3 0.21 0.02 -0.21 -0.04 3.93 3.92 2wdpA1 HIS 121 H 0.06 0.18 0.10 -0.55 8.41 8.22 2wdpA1 HIS 121 HA -0.15 0.04 0.70 -0.75 4.63 4.46 2wdpA1 HIS 121 HB2 -0.95 0.04 0.08 -0.04 3.26 2.39 2wdpA1 HIS 121 HB3 -0.51 -0.04 0.07 -0.04 3.20 2.69 2wdpA1 HIS 121 HD2 -1.10 0.06 0.07 -0.04 6.97 5.96 2wdpA1 HIS 121 HE1 -0.23 0.05 -0.14 -0.04 7.75 7.38 2wdpA1 GLY 122 H 0.02 0.02 0.17 -0.55 8.43 8.10 2wdpA1 GLY 122 HA2 0.02 0.13 0.33 -0.51 4.01 3.98 2wdpA1 GLY 122 HA3 -0.02 -0.06 0.35 -0.51 4.01 3.77 2wdpA1 GLU 123 H 0.09 0.09 0.04 -0.55 8.60 8.27 2wdpA1 GLU 123 HA 0.09 0.16 0.50 -0.75 4.29 4.28 2wdpA1 GLU 123 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 2wdpA1 GLU 123 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 2wdpA1 GLU 123 HG2 0.10 -0.05 0.05 -0.04 2.34 2.40 2wdpA1 GLU 123 HG3 0.04 0.01 -0.17 -0.04 2.34 2.19 2wdpA1 GLY 124 H 0.14 0.61 0.26 -0.55 8.43 8.89 2wdpA1 GLY 124 HA2 0.12 0.09 0.79 -0.51 4.01 4.50 2wdpA1 GLY 124 HA3 0.33 0.04 0.28 -0.51 4.01 4.15 2wdpA1 ASN 125 H 0.07 0.10 0.17 -0.55 8.53 8.33 2wdpA1 ASN 125 HA 0.06 0.19 0.63 -0.75 4.76 4.89 2wdpA1 ASN 125 HB2 0.21 -0.07 0.23 -0.04 2.88 3.22 2wdpA1 ASN 125 HB3 0.17 0.09 0.18 -0.04 2.79 3.19 2wdpA1 ASN 125 HD21 -0.14 0.60 0.23 -0.04 7.03 7.68 2wdpA1 ASN 125 HD22 0.10 -0.04 0.15 -0.04 7.74 7.91 2wdpA1 HIS 126 H 0.28 0.20 0.20 -0.55 8.41 8.54 2wdpA1 HIS 126 HA 0.13 0.11 0.35 -0.75 4.63 4.47 2wdpA1 HIS 126 HB2 0.06 -0.02 0.14 -0.04 3.26 3.41 2wdpA1 HIS 126 HB3 0.05 0.07 0.05 -0.04 3.20 3.34 2wdpA1 HIS 126 HD2 0.06 -0.06 0.12 -0.04 6.97 7.05 2wdpA1 HIS 126 HE1 0.04 0.05 0.03 -0.04 7.75 7.82 2wdpA1 ILE 127 H 0.22 0.05 -0.09 -0.55 8.25 7.88 2wdpA1 ILE 127 HA 0.15 0.13 0.39 -0.75 4.18 4.10 2wdpA1 ILE 127 HB 0.15 -0.05 0.08 -0.04 1.89 2.03 2wdpA1 ILE 127 HG12 0.12 -0.10 0.08 -0.04 1.49 1.55 2wdpA1 ILE 127 HG13 0.05 0.07 0.03 -0.04 1.21 1.32 2wdpA1 ILE 127 HG23 -0.23 0.03 -0.17 -0.04 0.93 0.52 2wdpA1 ILE 127 HD13 -0.02 0.03 -0.02 -0.04 0.88 0.83 2wdpA1 TYR 128 H 0.32 0.05 -0.18 -0.55 8.29 7.93 2wdpA1 TYR 128 HA 0.39 0.12 0.37 -0.75 4.56 4.68 2wdpA1 TYR 128 HB2 0.11 0.13 -0.12 -0.04 3.06 3.14 2wdpA1 TYR 128 HB3 0.18 -0.01 -0.00 -0.04 2.98 3.10 2wdpA1 TYR 128 HD2 0.05 0.13 -0.26 -0.04 7.15 7.03 2wdpA1 TYR 128 HE2 -0.30 0.08 -0.24 -0.04 6.85 6.34 2wdpA1 ALA 129 H 0.30 0.45 -0.40 -0.55 8.40 8.20 2wdpA1 ALA 129 HA 0.09 0.04 0.22 -0.75 4.34 3.94 2wdpA1 ALA 129 HB3 0.14 0.05 -0.18 -0.04 1.41 1.37 2wdpA1 TYR 130 H 0.27 0.55 -0.12 -0.55 8.29 8.44 2wdpA1 TYR 130 HA 0.02 0.04 0.45 -0.75 4.56 4.32 2wdpA1 TYR 130 HB2 0.07 0.01 0.12 -0.04 3.06 3.22 2wdpA1 TYR 130 HB3 0.06 0.04 0.21 -0.04 2.98 3.25 2wdpA1 TYR 130 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 2wdpA1 TYR 130 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2wdpA1 ASP 131 H 0.20 0.67 -0.16 -0.55 8.40 8.56 2wdpA1 ASP 131 HA -0.03 -0.01 0.37 -0.75 4.63 4.21 2wdpA1 ASP 131 HB2 0.38 0.01 0.04 -0.04 2.71 3.10 2wdpA1 ASP 131 HB3 0.31 0.18 0.09 -0.04 2.70 3.23 2wdpA1 ALA 132 H -0.11 0.50 -0.23 -0.55 8.40 8.01 2wdpA1 ALA 132 HA -0.28 -0.04 0.37 -0.75 4.34 3.64 2wdpA1 ALA 132 HB3 -0.10 0.05 0.05 -0.04 1.41 1.37 2wdpA1 LYS 133 H -0.17 0.40 -0.31 -0.55 8.42 7.78 2wdpA1 LYS 133 HA -0.23 0.03 0.36 -0.75 4.32 3.73 2wdpA1 LYS 133 HB2 -0.23 0.16 0.18 -0.04 1.87 1.93 2wdpA1 LYS 133 HB3 -0.17 -0.02 -0.03 -0.04 1.79 1.53 2wdpA1 LYS 133 HG2 -0.10 0.00 0.02 -0.04 1.46 1.34 2wdpA1 LYS 133 HG3 -0.09 0.02 0.06 -0.04 1.46 1.40 2wdpA1 LYS 133 HD2 -0.01 -0.01 -0.42 -0.04 1.69 1.21 2wdpA1 LYS 133 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.57 2wdpA1 LYS 133 HE2 -0.09 0.03 -0.03 -0.04 2.99 2.85 2wdpA1 LYS 133 HE3 -0.02 0.02 -0.12 -0.04 2.99 2.82 2wdpA1 ILE 134 H -0.32 0.43 -0.09 -0.55 8.25 7.72 2wdpA1 ILE 134 HA -0.18 0.05 0.41 -0.75 4.18 3.71 2wdpA1 ILE 134 HB -0.15 0.07 0.09 -0.04 1.89 1.85 2wdpA1 ILE 134 HG12 -0.67 0.21 0.06 -0.04 1.49 1.06 2wdpA1 ILE 134 HG13 -0.31 -0.05 -0.01 -0.04 1.21 0.81 2wdpA1 ILE 134 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.72 2wdpA1 ILE 134 HD13 -0.40 -0.03 -0.06 -0.04 0.88 0.35 2wdpA1 GLU 135 H -0.16 0.55 -0.20 -0.55 8.60 8.24 2wdpA1 GLU 135 HA -0.07 0.00 0.44 -0.75 4.29 3.91 2wdpA1 GLU 135 HB2 -0.05 0.13 0.15 -0.04 2.09 2.27 2wdpA1 GLU 135 HB3 -0.02 -0.05 -0.05 -0.04 1.99 1.83 2wdpA1 GLU 135 HG2 0.09 -0.04 -0.02 -0.04 2.34 2.32 2wdpA1 GLU 135 HG3 0.01 0.11 0.01 -0.04 2.34 2.43 2wdpA1 ILE 136 H -0.35 0.62 -0.17 -0.55 8.25 7.80 2wdpA1 ILE 136 HA -0.32 -0.01 0.42 -0.75 4.18 3.51 2wdpA1 ILE 136 HB -0.38 0.12 0.12 -0.04 1.89 1.70 2wdpA1 ILE 136 HG12 -0.95 -0.06 -0.05 -0.04 1.49 0.39 2wdpA1 ILE 136 HG13 -1.56 -0.04 -0.01 -0.04 1.21 -0.44 2wdpA1 ILE 136 HG23 -0.24 -0.00 -0.19 -0.04 0.93 0.45 2wdpA1 ILE 136 HD13 -0.80 -0.00 -0.14 -0.04 0.88 -0.11 2wdpA1 GLN 137 H -0.19 0.62 -0.10 -0.55 8.47 8.25 2wdpA1 GLN 137 HA -0.14 0.05 0.46 -0.75 4.36 3.97 2wdpA1 GLN 137 HB2 -0.13 0.02 0.10 -0.04 2.15 2.10 2wdpA1 GLN 137 HB3 -0.13 0.04 0.17 -0.04 2.02 2.07 2wdpA1 GLN 137 HG2 -0.08 -0.00 -0.22 -0.04 2.40 2.05 2wdpA1 GLN 137 HG3 -0.09 0.00 0.02 -0.04 2.39 2.28 2wdpA1 GLN 137 HE21 -0.05 -0.04 -0.03 -0.04 6.97 6.82 2wdpA1 GLN 137 HE22 -0.06 0.01 -0.04 -0.04 7.69 7.56 2wdpA1 THR 138 H -0.11 0.51 -0.31 -0.55 8.28 7.83 2wdpA1 THR 138 HA -0.05 0.02 0.35 -0.75 4.39 3.95 2wdpA1 THR 138 HB -0.05 0.07 0.16 -0.04 4.32 4.46 2wdpA1 THR 138 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.00 2wdpA1 LEU 139 H -0.07 0.66 -0.03 -0.55 8.37 8.39 2wdpA1 LEU 139 HA 0.12 -0.00 0.29 -0.75 4.35 4.01 2wdpA1 LEU 139 HB2 0.02 0.03 0.13 -0.04 1.64 1.78 2wdpA1 LEU 139 HB3 0.32 -0.02 -0.07 -0.04 1.64 1.83 2wdpA1 LEU 139 HG -0.10 0.09 0.04 -0.04 1.64 1.63 2wdpA1 LEU 139 HD13 -0.31 -0.03 -0.14 -0.04 0.93 0.40 2wdpA1 LEU 139 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.92 2wdpA1 THR 140 H -0.11 0.55 -0.09 -0.55 8.28 8.08 2wdpA1 THR 140 HA -0.14 -0.01 0.29 -0.75 4.39 3.77 2wdpA1 THR 140 HB -0.32 -0.03 -0.02 -0.04 4.32 3.91 2wdpA1 THR 140 HG23 -0.85 -0.01 -0.03 -0.04 1.22 0.29 2wdpA1 GLY 141 H -0.06 0.51 -0.28 -0.55 8.43 8.05 2wdpA1 GLY 141 HA2 -0.05 -0.08 0.35 -0.51 4.01 3.73 2wdpA1 GLY 141 HA3 -0.05 0.07 0.30 -0.51 4.01 3.82 2wdpA1 LEU 142 H -0.04 0.53 -0.35 -0.55 8.37 7.97 2wdpA1 LEU 142 HA -0.20 -0.02 0.30 -0.75 4.35 3.68 2wdpA1 LEU 142 HB2 -0.48 0.22 0.06 -0.04 1.64 1.40 2wdpA1 LEU 142 HB3 -0.74 -0.04 -0.01 -0.04 1.64 0.81 2wdpA1 LEU 142 HG -0.09 0.21 -0.00 -0.04 1.64 1.71 2wdpA1 LEU 142 HD13 -0.14 -0.05 -0.08 -0.04 0.93 0.62 2wdpA1 LEU 142 HD23 -0.15 -0.04 -0.05 -0.04 0.89 0.61 2wdpA1 PHE 143 H 0.20 0.57 -0.32 -0.55 8.34 8.23 2wdpA1 PHE 143 HA -0.05 0.21 0.63 -0.75 4.62 4.66 2wdpA1 PHE 143 HB2 0.32 0.04 0.01 -0.04 3.15 3.47 2wdpA1 PHE 143 HB3 -0.07 -0.03 0.07 -0.04 3.06 2.99 2wdpA1 PHE 143 HD2 -0.09 0.08 -0.10 -0.04 7.28 7.13 2wdpA1 PHE 143 HE2 -0.21 -0.01 -0.12 -0.04 7.38 7.01 2wdpA1 PHE 143 HZ -0.18 -0.08 -0.14 -0.04 7.32 6.88 2wdpA1 LYS 144 H 0.15 0.32 -0.24 -0.55 8.42 8.10 2wdpA1 LYS 144 HA 0.44 0.06 0.41 -0.75 4.32 4.48 2wdpA1 LYS 144 HB2 0.05 -0.00 0.04 -0.04 1.87 1.92 2wdpA1 LYS 144 HB3 0.07 -0.12 0.06 -0.04 1.79 1.75 2wdpA1 LYS 144 HG2 0.10 0.15 0.03 -0.04 1.46 1.70 2wdpA1 LYS 144 HG3 -0.01 0.07 0.07 -0.04 1.46 1.55 2wdpA1 LYS 144 HD2 -0.09 -0.11 -0.03 -0.04 1.69 1.43 2wdpA1 LYS 144 HD3 -0.34 -0.00 -0.06 -0.04 1.68 1.23 2wdpA1 LYS 144 HE2 -0.19 0.01 -0.15 -0.04 2.99 2.62 2wdpA1 LYS 144 HE3 -0.14 0.05 -0.09 -0.04 2.99 2.77 2wdpA1 GLY 145 H 0.21 0.14 0.17 -0.55 8.43 8.40 2wdpA1 GLY 145 HA2 0.09 0.19 0.24 -0.51 4.01 4.02 2wdpA1 GLY 145 HA3 0.08 -0.00 0.33 -0.51 4.01 3.90 2wdpA1 ASP 146 H 0.06 -0.03 -0.64 -0.55 8.40 7.26 2wdpA1 ASP 146 HA 0.03 0.03 0.29 -0.75 4.63 4.23 2wdpA1 ASP 146 HB2 0.02 0.07 -0.07 -0.04 2.71 2.70 2wdpA1 ASP 146 HB3 0.02 -0.00 0.04 -0.04 2.70 2.72 2wdpA1 LYS 147 H 0.07 0.88 -0.27 -0.55 8.42 8.53 2wdpA1 LYS 147 HA 0.02 0.11 0.91 -0.75 4.32 4.61 2wdpA1 LYS 147 HB2 -0.06 0.18 -0.06 -0.04 1.87 1.89 2wdpA1 LYS 147 HB3 -0.09 -0.03 0.10 -0.04 1.79 1.73 2wdpA1 LYS 147 HG2 -0.01 0.01 -0.25 -0.04 1.46 1.17 2wdpA1 LYS 147 HG3 -0.01 -0.10 -0.18 -0.04 1.46 1.13 2wdpA1 LYS 147 HD2 -0.06 0.15 -0.07 -0.04 1.69 1.67 2wdpA1 LYS 147 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.53 2wdpA1 LYS 147 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.82 2wdpA1 LYS 147 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 2wdpA1 CYS 148 H 0.10 0.27 -0.22 -0.55 8.50 8.10 2wdpA1 CYS 148 HA -0.02 0.20 0.99 -0.75 4.58 4.99 2wdpA1 CYS 148 HB2 -0.08 0.21 -0.09 -0.04 2.97 2.96 2wdpA1 CYS 148 HB3 0.02 0.03 0.03 -0.04 2.97 3.01 2wdpA1 HIS 149 H 0.08 0.23 0.02 -0.55 8.41 8.19 2wdpA1 HIS 149 HA 0.01 0.13 0.21 -0.75 4.63 4.23 2wdpA1 HIS 149 HB2 0.01 -0.03 0.06 -0.04 3.26 3.26 2wdpA1 HIS 149 HB3 0.01 -0.00 0.03 -0.04 3.20 3.20 2wdpA1 HIS 149 HD2 -0.00 -0.01 -0.29 -0.04 6.97 6.63 2wdpA1 HIS 149 HE1 0.00 -0.04 -0.00 -0.04 7.75 7.66 2wdpA1 SER 150 H 0.09 0.08 -0.21 -0.55 8.46 7.88 2wdpA1 SER 150 HA 0.07 0.17 0.55 -0.75 4.49 4.53 2wdpA1 SER 150 HB2 0.09 -0.00 -0.05 -0.04 3.95 3.94 2wdpA1 SER 150 HB3 0.08 0.01 0.09 -0.04 3.93 4.06 2wdpA1 LEU 151 H -0.01 0.31 -0.38 -0.55 8.37 7.76 2wdpA1 LEU 151 HA -0.06 0.26 0.73 -0.75 4.35 4.52 2wdpA1 LEU 151 HB2 -0.10 0.09 0.01 -0.04 1.64 1.60 2wdpA1 LEU 151 HB3 -0.13 0.04 0.05 -0.04 1.64 1.57 2wdpA1 LEU 151 HG -0.44 -0.15 -0.28 -0.04 1.64 0.72 2wdpA1 LEU 151 HD13 -0.56 -0.00 -0.07 -0.04 0.93 0.26 2wdpA1 LEU 151 HD23 -0.13 0.05 -0.15 -0.04 0.89 0.61 2wdpA1 VAL 152 H 0.03 0.32 -0.21 -0.55 8.24 7.83 2wdpA1 VAL 152 HA 0.04 -0.04 0.38 -0.75 4.13 3.75 2wdpA1 VAL 152 HB 0.02 0.13 0.19 -0.04 2.12 2.43 2wdpA1 VAL 152 HG13 0.03 -0.04 -0.08 -0.04 0.97 0.84 2wdpA1 VAL 152 HG23 0.01 -0.03 0.09 -0.04 0.95 0.98 2wdpA1 GLY 153 H 0.07 0.08 0.20 -0.55 8.43 8.23 2wdpA1 GLY 153 HA2 0.12 -0.10 0.33 -0.51 4.01 3.85 2wdpA1 GLY 153 HA3 0.09 0.06 0.45 -0.51 4.01 4.09 2wdpA1 LYS 154 H 0.01 0.62 -0.37 -0.55 8.42 8.13 2wdpA1 LYS 154 HA -0.05 0.12 0.97 -0.75 4.32 4.61 2wdpA1 LYS 154 HB2 -0.09 -0.05 -0.01 -0.04 1.87 1.68 2wdpA1 LYS 154 HB3 -0.11 0.20 0.11 -0.04 1.79 1.95 2wdpA1 LYS 154 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 2wdpA1 LYS 154 HG3 0.00 0.00 -0.39 -0.04 1.46 1.03 2wdpA1 LYS 154 HD2 -0.08 -0.08 0.01 -0.04 1.69 1.49 2wdpA1 LYS 154 HD3 -0.21 0.16 -0.12 -0.04 1.68 1.47 2wdpA1 LYS 154 HE2 -0.09 -0.12 0.03 -0.04 2.99 2.77 2wdpA1 LYS 154 HE3 0.00 -0.08 -0.06 -0.04 2.99 2.81 2wdpA1 PRO 155 HA -0.30 0.18 0.46 -0.51 4.44 4.27 2wdpA1 PRO 155 HB2 -0.28 -0.02 0.11 -0.04 2.28 2.06 2wdpA1 PRO 155 HB3 -0.41 -0.07 0.07 -0.04 2.02 1.57 2wdpA1 PRO 155 HG2 -0.61 0.03 0.09 -0.04 2.03 1.50 2wdpA1 PRO 155 HG3 -1.97 -0.06 0.10 -0.04 2.03 0.05 2wdpA1 PRO 155 HD2 -0.26 0.35 0.35 -0.04 3.68 4.08 2wdpA1 PRO 155 HD3 -0.44 0.15 0.35 -0.04 3.65 3.67 2wdpA1 LYS 156 H -0.23 0.67 0.42 -0.55 8.42 8.73 2wdpA1 LYS 156 HA -0.26 0.21 0.92 -0.75 4.32 4.43 2wdpA1 LYS 156 HB2 -0.86 -0.06 0.15 -0.04 1.87 1.07 2wdpA1 LYS 156 HB3 -0.43 -0.08 0.03 -0.04 1.79 1.26 2wdpA1 LYS 156 HG2 -0.23 -0.06 0.01 -0.04 1.46 1.14 2wdpA1 LYS 156 HG3 -0.24 0.27 -0.26 -0.04 1.46 1.18 2wdpA1 LYS 156 HD2 -0.47 -0.09 -0.05 -0.04 1.69 1.03 2wdpA1 LYS 156 HD3 -0.11 0.03 -0.01 -0.04 1.68 1.55 2wdpA1 LYS 156 HE2 -0.44 -0.07 -0.14 -0.04 2.99 2.30 2wdpA1 LYS 156 HE3 0.03 -0.22 -0.01 -0.04 2.99 2.74 2wdpA1 ILE 157 H -0.48 0.68 0.29 -0.55 8.25 8.19 2wdpA1 ILE 157 HA -0.03 0.21 0.82 -0.75 4.18 4.42 2wdpA1 ILE 157 HB -0.35 -0.02 0.18 -0.04 1.89 1.67 2wdpA1 ILE 157 HG12 -0.05 -0.06 -0.12 -0.04 1.49 1.22 2wdpA1 ILE 157 HG13 -0.15 -0.07 -0.40 -0.04 1.21 0.55 2wdpA1 ILE 157 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.70 2wdpA1 ILE 157 HD13 -0.15 0.02 -0.13 -0.04 0.88 0.57 2wdpA1 PHE 158 H 0.21 0.71 0.49 -0.55 8.34 9.19 2wdpA1 PHE 158 HA -0.14 0.30 1.15 -0.75 4.62 5.18 2wdpA1 PHE 158 HB2 -0.02 -0.04 0.17 -0.04 3.15 3.22 2wdpA1 PHE 158 HB3 -0.07 -0.03 0.01 -0.04 3.06 2.93 2wdpA1 PHE 158 HD2 0.06 0.00 -0.13 -0.04 7.28 7.17 2wdpA1 PHE 158 HE2 0.03 0.01 -0.22 -0.04 7.38 7.16 2wdpA1 PHE 158 HZ 0.23 0.07 -0.15 -0.04 7.32 7.43 2wdpA1 ILE 159 H -0.04 0.70 0.43 -0.55 8.25 8.78 2wdpA1 ILE 159 HA 0.04 0.23 1.04 -0.75 4.18 4.74 2wdpA1 ILE 159 HB 0.01 -0.06 0.20 -0.04 1.89 2.01 2wdpA1 ILE 159 HG12 0.13 0.02 -0.13 -0.04 1.49 1.48 2wdpA1 ILE 159 HG13 -0.03 -0.02 -0.33 -0.04 1.21 0.79 2wdpA1 ILE 159 HG23 0.23 -0.02 -0.20 -0.04 0.93 0.89 2wdpA1 ILE 159 HD13 0.13 -0.00 -0.13 -0.04 0.88 0.84 2wdpA1 ILE 160 H -0.02 0.82 0.37 -0.55 8.25 8.87 2wdpA1 ILE 160 HA 0.16 0.14 0.81 -0.75 4.18 4.54 2wdpA1 ILE 160 HB -0.17 0.04 0.08 -0.04 1.89 1.80 2wdpA1 ILE 160 HG12 -0.08 0.01 -0.17 -0.04 1.49 1.20 2wdpA1 ILE 160 HG13 -0.03 -0.11 -0.54 -0.04 1.21 0.50 2wdpA1 ILE 160 HG23 0.02 -0.02 -0.33 -0.04 0.93 0.55 2wdpA1 ILE 160 HD13 -0.23 0.02 -0.14 -0.04 0.88 0.49 2wdpA1 GLN 161 H 0.21 0.83 0.36 -0.55 8.47 9.32 2wdpA1 GLN 161 HA 0.02 -0.05 0.87 -0.75 4.36 4.44 2wdpA1 GLN 161 HB2 0.14 -0.03 0.15 -0.04 2.15 2.36 2wdpA1 GLN 161 HB3 0.12 0.02 0.40 -0.04 2.02 2.52 2wdpA1 GLN 161 HG2 0.06 0.13 -0.10 -0.04 2.40 2.46 2wdpA1 GLN 161 HG3 0.07 -0.05 0.07 -0.04 2.39 2.44 2wdpA1 GLN 161 HE21 0.03 -0.08 0.06 -0.04 6.97 6.94 2wdpA1 GLN 161 HE22 0.08 -0.04 0.05 -0.04 7.69 7.73 2wdpA1 ALA 162 H 0.03 0.00 0.10 -0.55 8.40 7.99 2wdpA1 ALA 162 HA 0.08 0.10 0.22 -0.75 4.34 3.98 2wdpA1 ALA 162 HB3 0.02 0.01 -0.08 -0.04 1.41 1.33 2wdpA1 CYS 163 H 0.06 0.21 0.10 -0.55 8.50 8.32 2wdpA1 CYS 163 HA 0.09 0.26 0.88 -0.75 4.58 5.05 2wdpA1 CYS 163 HB2 0.29 0.05 -0.10 -0.04 2.97 3.16 2wdpA1 CYS 163 HB3 0.23 0.04 -0.31 -0.04 2.97 2.89 2wdpA1 ARG 164 H 0.08 0.30 0.10 -0.55 8.46 8.39 2wdpA1 ARG 164 HA 0.03 0.14 0.71 -0.75 4.34 4.47 2wdpA1 ARG 164 HB2 0.03 0.09 0.19 -0.04 1.90 2.17 2wdpA1 ARG 164 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.76 2wdpA1 ARG 164 HG2 0.01 -0.00 -0.09 -0.04 1.67 1.54 2wdpA1 ARG 164 HG3 0.03 0.02 -0.02 -0.04 1.67 1.66 2wdpA1 ARG 164 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2wdpA1 ARG 164 HD3 0.01 0.07 -0.01 -0.04 3.22 3.24 2wdpA1 GLY 165 H 0.00 0.19 0.06 -0.55 8.43 8.13 2wdpA1 GLY 165 HA2 -0.03 0.22 0.18 -0.51 4.01 3.86 2wdpA1 GLY 165 HA3 -0.17 0.01 0.13 -0.51 4.01 3.48 2wdpA1 LEU 200 HA -0.03 -0.04 0.01 -0.75 4.35 3.53 2wdpA1 LEU 200 HB2 -0.07 -0.02 0.01 -0.04 1.64 1.52 2wdpA1 LEU 200 HB3 0.00 -0.03 0.05 -0.04 1.64 1.63 2wdpA1 LEU 200 HG -0.10 -0.01 0.01 -0.04 1.64 1.51 2wdpA1 LEU 200 HD13 -0.29 -0.01 -0.05 -0.04 0.93 0.55 2wdpA1 LEU 200 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2wdpA1 PRO 201 HA -0.08 0.01 0.16 -0.51 4.44 4.02 2wdpA1 PRO 201 HB2 -0.10 0.00 -0.00 -0.04 2.28 2.14 2wdpA1 PRO 201 HB3 -0.07 -0.00 0.05 -0.04 2.02 1.95 2wdpA1 PRO 201 HG2 -0.13 -0.01 0.07 -0.04 2.03 1.92 2wdpA1 PRO 201 HG3 -0.09 -0.01 0.07 -0.04 2.03 1.96 2wdpA1 PRO 201 HD2 -0.13 0.02 0.01 -0.04 3.68 3.54 2wdpA1 PRO 201 HD3 -0.09 0.36 0.14 -0.04 3.65 4.03 2wdpA1 ALA 202 H -0.14 0.23 0.22 -0.55 8.40 8.16 2wdpA1 ALA 202 HA -0.61 0.20 0.60 -0.75 4.34 3.78 2wdpA1 ALA 202 HB3 -0.51 0.00 0.00 -0.04 1.41 0.86 2wdpA1 GLY 203 H -0.60 0.25 0.20 -0.55 8.43 7.73 2wdpA1 GLY 203 HA2 -0.06 0.07 0.33 -0.51 4.01 3.84 2wdpA1 GLY 203 HA3 -0.11 0.03 0.23 -0.51 4.01 3.65 2wdpA1 ALA 204 H 0.12 0.08 0.17 -0.55 8.40 8.22 2wdpA1 ALA 204 HA 0.16 0.12 0.63 -0.75 4.34 4.49 2wdpA1 ALA 204 HB3 0.11 0.01 0.13 -0.04 1.41 1.62 2wdpA1 ASP 205 H 0.19 0.56 0.31 -0.55 8.40 8.92 2wdpA1 ASP 205 HA 0.20 -0.08 0.27 -0.75 4.63 4.26 2wdpA1 ASP 205 HB2 0.08 0.28 0.06 -0.04 2.71 3.09 2wdpA1 ASP 205 HB3 0.03 -0.03 -0.19 -0.04 2.70 2.47 2wdpA1 PHE 206 H 0.43 0.33 -0.33 -0.55 8.34 8.22 2wdpA1 PHE 206 HA 0.13 0.33 1.00 -0.75 4.62 5.33 2wdpA1 PHE 206 HB2 0.08 0.08 0.12 -0.04 3.15 3.39 2wdpA1 PHE 206 HB3 0.11 -0.02 -0.07 -0.04 3.06 3.05 2wdpA1 PHE 206 HD2 0.10 0.08 -0.20 -0.04 7.28 7.21 2wdpA1 PHE 206 HE2 0.01 -0.05 -0.05 -0.04 7.38 7.24 2wdpA1 PHE 206 HZ 0.15 0.01 -0.37 -0.04 7.32 7.07 2wdpA1 LEU 207 H 0.22 0.73 0.37 -0.55 8.37 9.14 2wdpA1 LEU 207 HA 0.22 0.14 0.91 -0.75 4.35 4.87 2wdpA1 LEU 207 HB2 0.14 -0.02 -0.12 -0.04 1.64 1.60 2wdpA1 LEU 207 HB3 0.11 -0.00 0.11 -0.04 1.64 1.82 2wdpA1 LEU 207 HG 0.20 -0.00 -0.32 -0.04 1.64 1.47 2wdpA1 LEU 207 HD13 0.25 0.03 -0.12 -0.04 0.93 1.04 2wdpA1 LEU 207 HD23 0.26 -0.01 -0.12 -0.04 0.89 0.97 2wdpA1 MET 208 H 0.20 0.64 0.31 -0.55 8.47 9.07 2wdpA1 MET 208 HA 0.07 0.22 0.98 -0.75 4.52 5.04 2wdpA1 MET 208 HB2 0.15 -0.07 0.15 -0.04 2.15 2.34 2wdpA1 MET 208 HB3 -0.26 0.02 0.01 -0.04 2.03 1.76 2wdpA1 MET 208 HG2 0.18 -0.06 -0.12 -0.04 2.63 2.58 2wdpA1 MET 208 HG3 0.11 0.14 -0.09 -0.04 2.56 2.67 2wdpA1 MET 208 HE3 -0.14 0.01 -0.11 -0.04 2.10 1.82 2wdpA1 CYS 209 H -0.07 0.95 0.52 -0.55 8.50 9.36 2wdpA1 CYS 209 HA 0.15 0.17 1.13 -0.75 4.58 5.28 2wdpA1 CYS 209 HB2 0.15 -0.12 0.12 -0.04 2.97 3.08 2wdpA1 CYS 209 HB3 0.19 0.02 0.07 -0.04 2.97 3.21 2wdpA1 TYR 210 H 0.19 0.75 0.42 -0.55 8.29 9.09 2wdpA1 TYR 210 HA -0.06 0.19 0.79 -0.75 4.56 4.72 2wdpA1 TYR 210 HB2 -0.01 0.01 0.16 -0.04 3.06 3.19 2wdpA1 TYR 210 HB3 -0.07 0.18 0.14 -0.04 2.98 3.19 2wdpA1 TYR 210 HD2 -0.01 -0.03 -0.14 -0.04 7.15 6.93 2wdpA1 TYR 210 HE2 -0.03 0.00 -0.12 -0.04 6.85 6.66 2wdpA1 SER 211 H -0.19 0.40 0.43 -0.55 8.46 8.55 2wdpA1 SER 211 HA -1.84 0.04 0.42 -0.75 4.49 2.36 2wdpA1 SER 211 HB2 -0.21 -0.07 0.09 -0.04 3.95 3.72 2wdpA1 SER 211 HB3 -0.40 -0.00 0.19 -0.04 3.93 3.68 2wdpA1 VAL 212 H -0.04 0.15 -0.06 -0.55 8.24 7.74 2wdpA1 VAL 212 HA 0.06 0.27 0.46 -0.75 4.13 4.16 2wdpA1 VAL 212 HB 0.01 0.04 -0.24 -0.04 2.12 1.89 2wdpA1 VAL 212 HG13 -0.03 -0.03 -0.22 -0.04 0.97 0.65 2wdpA1 VAL 212 HG23 0.12 -0.04 -0.02 -0.04 0.95 0.97 2wdpA1 ALA 213 H 0.13 0.24 0.09 -0.55 8.40 8.31 2wdpA1 ALA 213 HA -0.14 -0.11 -0.57 -0.75 4.34 2.76 2wdpA1 ALA 213 HB3 0.17 0.04 -0.08 -0.04 1.41 1.51 2wdpA1 GLU 214 H -0.91 -0.10 0.02 -0.55 8.60 7.07 2wdpA1 GLU 214 HA -0.39 0.06 0.06 -0.75 4.29 3.27 2wdpA1 GLU 214 HB2 -1.35 -0.11 0.05 -0.04 2.09 0.64 2wdpA1 GLU 214 HB3 -0.41 0.07 -0.55 -0.04 1.99 1.06 2wdpA1 GLU 214 HG2 -0.22 0.08 0.07 -0.04 2.34 2.24 2wdpA1 GLU 214 HG3 -0.15 0.00 -0.02 -0.04 2.34 2.13 2wdpA1 GLY 215 H -0.85 -0.01 0.08 -0.55 8.43 7.10 2wdpA1 GLY 215 HA2 -0.11 0.12 0.19 -0.51 4.01 3.69 2wdpA1 GLY 215 HA3 -0.08 0.07 0.35 -0.51 4.01 3.84 2wdpA1 TYR 216 H 0.38 0.11 0.10 -0.55 8.29 8.32 2wdpA1 TYR 216 HA 0.06 0.07 0.46 -0.75 4.56 4.39 2wdpA1 TYR 216 HB2 0.04 -0.01 -0.11 -0.04 3.06 2.94 2wdpA1 TYR 216 HB3 0.08 0.10 0.12 -0.04 2.98 3.24 2wdpA1 TYR 216 HD2 0.02 0.04 0.09 -0.04 7.15 7.26 2wdpA1 TYR 216 HE2 -0.00 0.13 -0.08 -0.04 6.85 6.86 2wdpA1 TYR 217 H 0.30 0.17 0.09 -0.55 8.29 8.30 2wdpA1 TYR 217 HA 0.08 0.13 0.57 -0.75 4.56 4.58 2wdpA1 TYR 217 HB2 0.07 0.07 0.06 -0.04 3.06 3.22 2wdpA1 TYR 217 HB3 0.09 -0.01 -0.00 -0.04 2.98 3.02 2wdpA1 TYR 217 HD2 0.10 0.44 0.32 -0.04 7.15 7.96 2wdpA1 TYR 217 HE2 0.10 -0.06 -0.13 -0.04 6.85 6.72 2wdpA1 SER 218 H -0.60 0.26 0.14 -0.55 8.46 7.72 2wdpA1 SER 218 HA -0.28 0.12 0.83 -0.75 4.49 4.40 2wdpA1 SER 218 HB2 -0.12 -0.02 -0.15 -0.04 3.95 3.62 2wdpA1 SER 218 HB3 -0.20 0.04 0.01 -0.04 3.93 3.73 2wdpA1 HIS 219 H -0.31 0.12 0.12 -0.55 8.41 7.80 2wdpA1 HIS 219 HA -0.50 0.06 0.59 -0.75 4.63 4.02 2wdpA1 HIS 219 HB2 -1.74 0.06 0.08 -0.04 3.26 1.62 2wdpA1 HIS 219 HB3 -1.52 -0.11 0.09 -0.04 3.20 1.63 2wdpA1 HIS 219 HD2 -0.24 0.01 0.01 -0.04 6.97 6.70 2wdpA1 HIS 219 HE1 -0.17 -0.03 -0.05 -0.04 7.75 7.46 2wdpA1 ARG 220 H -0.90 0.07 0.17 -0.55 8.46 7.25 2wdpA1 ARG 220 HA -0.22 0.03 0.41 -0.75 4.34 3.81 2wdpA1 ARG 220 HB2 -0.15 -0.03 0.13 -0.04 1.90 1.82 2wdpA1 ARG 220 HB3 -0.23 0.02 0.14 -0.04 1.80 1.69 2wdpA1 ARG 220 HG2 -0.82 -0.08 0.09 -0.04 1.67 0.82 2wdpA1 ARG 220 HG3 -0.22 0.15 -0.14 -0.04 1.67 1.43 2wdpA1 ARG 220 HD2 -0.21 -0.01 0.07 -0.04 3.22 3.03 2wdpA1 ARG 220 HD3 -0.15 -0.00 0.04 -0.04 3.22 3.06 2wdpA1 GLU 221 H -0.07 -0.01 0.17 -0.55 8.60 8.15 2wdpA1 GLU 221 HA -0.02 0.06 0.44 -0.75 4.29 4.01 2wdpA1 GLU 221 HB2 -0.00 -0.11 0.19 -0.04 2.09 2.12 2wdpA1 GLU 221 HB3 0.01 -0.06 -0.10 -0.04 1.99 1.79 2wdpA1 GLU 221 HG2 0.03 0.04 0.04 -0.04 2.34 2.40 2wdpA1 GLU 221 HG3 0.01 0.14 -0.03 -0.04 2.34 2.42 2wdpA1 THR 222 H 0.03 0.53 0.21 -0.55 8.28 8.51 2wdpA1 THR 222 HA 0.03 0.21 0.77 -0.75 4.39 4.64 2wdpA1 THR 222 HB 0.07 -0.12 0.22 -0.04 4.32 4.45 2wdpA1 THR 222 HG23 0.13 0.05 -0.04 -0.04 1.22 1.32 2wdpA1 VAL 223 H 0.04 0.17 0.14 -0.55 8.24 8.05 2wdpA1 VAL 223 HA 0.02 0.04 0.38 -0.75 4.13 3.82 2wdpA1 VAL 223 HB 0.03 -0.00 0.10 -0.04 2.12 2.22 2wdpA1 VAL 223 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 2wdpA1 VAL 223 HG23 0.03 -0.00 0.06 -0.04 0.95 0.99 2wdpA1 ASN 224 H 0.05 0.04 -0.19 -0.55 8.53 7.88 2wdpA1 ASN 224 HA 0.03 0.23 0.74 -0.75 4.76 5.00 2wdpA1 ASN 224 HB2 0.06 -0.03 -0.00 -0.04 2.88 2.87 2wdpA1 ASN 224 HB3 0.04 0.04 0.09 -0.04 2.79 2.92 2wdpA1 ASN 224 HD21 0.03 0.03 -0.03 -0.04 7.03 7.02 2wdpA1 ASN 224 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 2wdpA1 GLY 225 H 0.04 0.41 -0.43 -0.55 8.43 7.90 2wdpA1 GLY 225 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 2wdpA1 GLY 225 HA3 0.04 0.21 0.89 -0.51 4.01 4.64 2wdpA1 SER 226 H 0.06 0.14 0.16 -0.55 8.46 8.27 2wdpA1 SER 226 HA 0.04 0.25 0.89 -0.75 4.49 4.92 2wdpA1 SER 226 HB2 0.09 0.02 0.10 -0.04 3.95 4.12 2wdpA1 SER 226 HB3 0.03 0.06 0.05 -0.04 3.93 4.04 2wdpA1 TRP 227 H 0.14 0.25 0.12 -0.55 7.97 7.94 2wdpA1 TRP 227 HA 0.01 0.12 0.30 -0.75 4.62 4.30 2wdpA1 TRP 227 HB2 0.09 -0.07 0.16 -0.04 3.23 3.37 2wdpA1 TRP 227 HB3 0.05 0.12 0.00 -0.04 3.23 3.36 2wdpA1 TRP 227 HD1 -0.06 -0.03 -0.08 -0.04 7.22 7.01 2wdpA1 TRP 227 HE1 -0.35 0.01 -0.04 -0.04 10.20 9.78 2wdpA1 TRP 227 HE3 0.10 0.02 0.02 -0.04 7.59 7.69 2wdpA1 TRP 227 HZ2 -0.35 0.02 -0.26 -0.04 7.44 6.81 2wdpA1 TRP 227 HZ3 0.24 0.03 -0.21 -0.04 7.13 7.15 2wdpA1 TRP 227 HH2 0.14 -0.06 -0.29 -0.04 7.19 6.94 2wdpA1 TYR 228 H 0.37 0.06 -0.13 -0.55 8.29 8.05 2wdpA1 TYR 228 HA 0.14 0.16 0.27 -0.75 4.56 4.37 2wdpA1 TYR 228 HB2 0.14 0.13 0.13 -0.04 3.06 3.42 2wdpA1 TYR 228 HB3 0.10 -0.10 0.11 -0.04 2.98 3.05 2wdpA1 TYR 228 HD2 0.09 0.00 -0.06 -0.04 7.15 7.14 2wdpA1 TYR 228 HE2 0.07 0.03 -0.19 -0.04 6.85 6.73 2wdpA1 ILE 229 H 0.17 -0.00 -0.27 -0.55 8.25 7.59 2wdpA1 ILE 229 HA -0.13 0.09 0.25 -0.75 4.18 3.65 2wdpA1 ILE 229 HB 0.06 -0.07 0.13 -0.04 1.89 1.96 2wdpA1 ILE 229 HG12 0.19 -0.09 0.01 -0.04 1.49 1.56 2wdpA1 ILE 229 HG13 0.07 0.02 0.00 -0.04 1.21 1.27 2wdpA1 ILE 229 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 2wdpA1 ILE 229 HD13 0.11 0.03 -0.13 -0.04 0.88 0.85 2wdpA1 GLN 230 H 0.07 0.59 -0.09 -0.55 8.47 8.48 2wdpA1 GLN 230 HA -0.01 0.03 0.43 -0.75 4.36 4.05 2wdpA1 GLN 230 HB2 0.10 0.06 0.07 -0.04 2.15 2.33 2wdpA1 GLN 230 HB3 0.03 -0.01 -0.10 -0.04 2.02 1.90 2wdpA1 GLN 230 HG2 0.04 0.03 -0.01 -0.04 2.40 2.42 2wdpA1 GLN 230 HG3 0.08 -0.05 -0.07 -0.04 2.39 2.31 2wdpA1 GLN 230 HE21 0.07 -0.05 -0.11 -0.04 6.97 6.84 2wdpA1 GLN 230 HE22 0.04 0.01 -0.07 -0.04 7.69 7.63 2wdpA1 ASP 231 H 0.01 0.64 -0.16 -0.55 8.40 8.35 2wdpA1 ASP 231 HA -0.04 0.03 0.47 -0.75 4.63 4.32 2wdpA1 ASP 231 HB2 -0.01 0.10 0.13 -0.04 2.71 2.89 2wdpA1 ASP 231 HB3 -0.04 -0.03 -0.01 -0.04 2.70 2.59 2wdpA1 LEU 232 H -0.23 0.71 0.00 -0.55 8.37 8.31 2wdpA1 LEU 232 HA -0.18 -0.00 0.46 -0.75 4.35 3.88 2wdpA1 LEU 232 HB2 -0.54 0.01 0.06 -0.04 1.64 1.14 2wdpA1 LEU 232 HB3 -0.28 0.03 0.13 -0.04 1.64 1.49 2wdpA1 LEU 232 HG -0.15 0.00 -0.33 -0.04 1.64 1.12 2wdpA1 LEU 232 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 2wdpA1 LEU 232 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2wdpA1 CYS 233 H -0.12 0.65 -0.18 -0.55 8.50 8.30 2wdpA1 CYS 233 HA -0.17 -0.02 0.25 -0.75 4.58 3.89 2wdpA1 CYS 233 HB2 -0.07 0.11 0.13 -0.04 2.97 3.10 2wdpA1 CYS 233 HB3 -0.09 -0.02 -0.04 -0.04 2.97 2.78 2wdpA1 GLU 234 H -0.07 0.62 -0.15 -0.55 8.60 8.45 2wdpA1 GLU 234 HA -0.08 0.01 0.47 -0.75 4.29 3.94 2wdpA1 GLU 234 HB2 -0.05 0.00 0.10 -0.04 2.09 2.11 2wdpA1 GLU 234 HB3 -0.05 0.10 0.17 -0.04 1.99 2.16 2wdpA1 GLU 234 HG2 -0.06 -0.01 -0.29 -0.04 2.34 1.95 2wdpA1 GLU 234 HG3 -0.07 -0.03 0.02 -0.04 2.34 2.22 2wdpA1 MET 235 H -0.05 0.60 -0.11 -0.55 8.47 8.36 2wdpA1 MET 235 HA 0.06 -0.01 0.51 -0.75 4.52 4.32 2wdpA1 MET 235 HB2 -0.04 0.12 0.11 -0.04 2.15 2.31 2wdpA1 MET 235 HB3 0.08 -0.08 -0.02 -0.04 2.03 1.98 2wdpA1 MET 235 HG2 -0.01 0.21 0.02 -0.04 2.63 2.82 2wdpA1 MET 235 HG3 -0.01 -0.05 -0.14 -0.04 2.56 2.32 2wdpA1 MET 235 HE3 0.04 0.00 -0.15 -0.04 2.10 1.95 2wdpA1 LEU 236 H -0.09 0.76 -0.04 -0.55 8.37 8.46 2wdpA1 LEU 236 HA -0.03 -0.03 0.38 -0.75 4.35 3.92 2wdpA1 LEU 236 HB2 -0.20 0.09 0.12 -0.04 1.64 1.61 2wdpA1 LEU 236 HB3 -0.27 0.02 -0.12 -0.04 1.64 1.24 2wdpA1 LEU 236 HG -0.15 0.13 -0.09 -0.04 1.64 1.50 2wdpA1 LEU 236 HD13 -0.63 -0.03 -0.17 -0.04 0.93 0.06 2wdpA1 LEU 236 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2wdpA1 GLY 237 H -0.11 0.62 -0.15 -0.55 8.43 8.25 2wdpA1 GLY 237 HA2 -0.09 0.04 0.41 -0.51 4.01 3.85 2wdpA1 GLY 237 HA3 -0.10 0.02 0.30 -0.51 4.01 3.72 2wdpA1 LYS 238 H -0.18 0.41 -0.16 -0.55 8.42 7.95 2wdpA1 LYS 238 HA -0.24 0.08 0.54 -0.75 4.32 3.94 2wdpA1 LYS 238 HB2 -0.31 0.01 0.11 -0.04 1.87 1.64 2wdpA1 LYS 238 HB3 -0.68 0.01 0.17 -0.04 1.79 1.25 2wdpA1 LYS 238 HG2 -1.32 -0.02 -0.11 -0.04 1.46 -0.02 2wdpA1 LYS 238 HG3 -0.38 -0.02 0.04 -0.04 1.46 1.06 2wdpA1 LYS 238 HD2 -0.44 -0.02 -0.03 -0.04 1.69 1.16 2wdpA1 LYS 238 HD3 -0.21 -0.04 -0.02 -0.04 1.68 1.37 2wdpA1 LYS 238 HE2 -0.16 -0.02 -0.01 -0.04 2.99 2.76 2wdpA1 LYS 238 HE3 -0.22 0.13 -0.00 -0.04 2.99 2.86 2wdpA1 TYR 239 H -0.10 0.88 0.15 -0.55 8.29 8.66 2wdpA1 TYR 239 HA 0.02 0.25 1.11 -0.75 4.56 5.18 2wdpA1 TYR 239 HB2 -0.02 0.07 0.01 -0.04 3.06 3.08 2wdpA1 TYR 239 HB3 0.01 -0.13 0.12 -0.04 2.98 2.94 2wdpA1 TYR 239 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.10 2wdpA1 TYR 239 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 2wdpA1 GLY 240 H 0.03 0.55 -0.00 -0.55 8.43 8.47 2wdpA1 GLY 240 HA2 0.17 -0.07 0.27 -0.51 4.01 3.86 2wdpA1 GLY 240 HA3 0.05 0.20 0.40 -0.51 4.01 4.15 2wdpA1 SER 241 H 0.07 0.14 -0.25 -0.55 8.46 7.88 2wdpA1 SER 241 HA 0.12 0.39 0.31 -0.75 4.49 4.56 2wdpA1 SER 241 HB2 0.12 -0.01 0.17 -0.04 3.95 4.19 2wdpA1 SER 241 HB3 0.07 0.03 0.07 -0.04 3.93 4.05 2wdpA1 SER 242 H 0.13 0.34 -0.45 -0.55 8.46 7.94 2wdpA1 SER 242 HA 0.19 0.17 0.89 -0.75 4.49 4.98 2wdpA1 SER 242 HB2 0.18 -0.07 -0.00 -0.04 3.95 4.02 2wdpA1 SER 242 HB3 0.18 0.02 -0.11 -0.04 3.93 3.97 2wdpA1 LEU 243 H 0.13 0.56 0.18 -0.55 8.37 8.69 2wdpA1 LEU 243 HA 0.10 0.04 0.35 -0.75 4.35 4.10 2wdpA1 LEU 243 HB2 0.04 0.06 0.04 -0.04 1.64 1.74 2wdpA1 LEU 243 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.54 2wdpA1 LEU 243 HG 0.01 0.04 0.04 -0.04 1.64 1.69 2wdpA1 LEU 243 HD13 -0.32 -0.02 -0.09 -0.04 0.93 0.46 2wdpA1 LEU 243 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2wdpA1 GLU 244 H -0.03 0.06 0.18 -0.55 8.60 8.27 2wdpA1 GLU 244 HA -0.77 0.27 0.55 -0.75 4.29 3.59 2wdpA1 GLU 244 HB2 -0.14 0.10 0.17 -0.04 2.09 2.18 2wdpA1 GLU 244 HB3 -0.12 -0.19 0.12 -0.04 1.99 1.77 2wdpA1 GLU 244 HG2 -0.47 0.10 0.10 -0.04 2.34 2.02 2wdpA1 GLU 244 HG3 -0.12 0.09 0.08 -0.04 2.34 2.35 2wdpA1 PHE 245 H -0.12 0.62 0.38 -0.55 8.34 8.66 2wdpA1 PHE 245 HA -0.09 0.13 0.20 -0.75 4.62 4.10 2wdpA1 PHE 245 HB2 -0.20 0.18 0.08 -0.04 3.15 3.17 2wdpA1 PHE 245 HB3 -0.14 -0.06 0.08 -0.04 3.06 2.90 2wdpA1 PHE 245 HD2 0.09 0.05 -0.09 -0.04 7.28 7.28 2wdpA1 PHE 245 HE2 0.03 0.01 -0.10 -0.04 7.38 7.27 2wdpA1 PHE 245 HZ 0.07 -0.02 -0.11 -0.04 7.32 7.22 2wdpA1 THR 246 H -0.09 0.11 -0.09 -0.55 8.28 7.67 2wdpA1 THR 246 HA -0.66 0.11 0.57 -0.75 4.39 3.66 2wdpA1 THR 246 HB -0.10 0.04 0.02 -0.04 4.32 4.24 2wdpA1 THR 246 HG23 0.02 0.02 -0.01 -0.04 1.22 1.20 2wdpA1 GLU 247 H -0.13 0.14 -0.31 -0.55 8.60 7.76 2wdpA1 GLU 247 HA -0.06 0.07 0.49 -0.75 4.29 4.05 2wdpA1 GLU 247 HB2 -0.09 0.23 0.12 -0.04 2.09 2.30 2wdpA1 GLU 247 HB3 -0.09 0.01 -0.04 -0.04 1.99 1.83 2wdpA1 GLU 247 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 2wdpA1 GLU 247 HG3 -0.04 -0.07 0.03 -0.04 2.34 2.22 2wdpA1 LEU 248 H -0.19 0.48 -0.22 -0.55 8.37 7.89 2wdpA1 LEU 248 HA -0.14 0.02 0.37 -0.75 4.35 3.84 2wdpA1 LEU 248 HB2 -0.08 0.09 -0.05 -0.04 1.64 1.56 2wdpA1 LEU 248 HB3 -0.38 0.15 0.08 -0.04 1.64 1.45 2wdpA1 LEU 248 HG -0.01 -0.07 -0.10 -0.04 1.64 1.41 2wdpA1 LEU 248 HD13 0.11 0.03 -0.31 -0.04 0.93 0.71 2wdpA1 LEU 248 HD23 -0.20 -0.01 -0.28 -0.04 0.89 0.36 2wdpA1 LEU 249 H -0.57 0.63 -0.09 -0.55 8.37 7.80 2wdpA1 LEU 249 HA -0.28 -0.01 0.36 -0.75 4.35 3.66 2wdpA1 LEU 249 HB2 -1.12 0.06 0.09 -0.04 1.64 0.63 2wdpA1 LEU 249 HB3 -0.53 -0.04 -0.04 -0.04 1.64 0.99 2wdpA1 LEU 249 HG -1.17 0.28 0.03 -0.04 1.64 0.74 2wdpA1 LEU 249 HD13 -0.43 -0.02 -0.10 -0.04 0.93 0.34 2wdpA1 LEU 249 HD23 -0.35 -0.02 -0.06 -0.04 0.89 0.42 2wdpA1 THR 250 H -0.16 0.43 -0.51 -0.55 8.28 7.49 2wdpA1 THR 250 HA 0.22 0.00 0.45 -0.75 4.39 4.30 2wdpA1 THR 250 HB 0.01 0.13 0.15 -0.04 4.32 4.57 2wdpA1 THR 250 HG23 0.07 -0.02 -0.06 -0.04 1.22 1.17 2wdpA1 LEU 251 H -0.07 0.55 -0.09 -0.55 8.37 8.21 2wdpA1 LEU 251 HA -0.02 -0.00 0.49 -0.75 4.35 4.06 2wdpA1 LEU 251 HB2 -0.07 0.23 0.15 -0.04 1.64 1.91 2wdpA1 LEU 251 HB3 -0.04 -0.07 0.01 -0.04 1.64 1.50 2wdpA1 LEU 251 HG -0.13 0.25 0.06 -0.04 1.64 1.78 2wdpA1 LEU 251 HD13 -0.32 -0.02 -0.02 -0.04 0.93 0.53 2wdpA1 LEU 251 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.73 2wdpA1 VAL 252 H -0.05 0.48 -0.30 -0.55 8.24 7.81 2wdpA1 VAL 252 HA -0.01 -0.02 0.38 -0.75 4.13 3.73 2wdpA1 VAL 252 HB -0.02 0.16 0.12 -0.04 2.12 2.34 2wdpA1 VAL 252 HG13 -0.06 -0.04 -0.11 -0.04 0.97 0.73 2wdpA1 VAL 252 HG23 -0.11 0.05 -0.09 -0.04 0.95 0.75 2wdpA1 ASN 253 H 0.09 0.51 -0.14 -0.55 8.53 8.44 2wdpA1 ASN 253 HA 0.14 -0.02 0.36 -0.75 4.76 4.49 2wdpA1 ASN 253 HB2 0.11 0.19 0.18 -0.04 2.88 3.33 2wdpA1 ASN 253 HB3 0.10 -0.03 -0.03 -0.04 2.79 2.79 2wdpA1 ASN 253 HD21 0.19 -0.12 -0.10 -0.04 7.03 6.95 2wdpA1 ASN 253 HD22 0.14 -0.01 -0.01 -0.04 7.74 7.82 2wdpA1 ARG 254 H 0.04 0.45 -0.24 -0.55 8.46 8.16 2wdpA1 ARG 254 HA 0.02 0.04 0.43 -0.75 4.34 4.08 2wdpA1 ARG 254 HB2 0.01 0.03 0.12 -0.04 1.90 2.03 2wdpA1 ARG 254 HB3 0.00 0.05 0.18 -0.04 1.80 1.98 2wdpA1 ARG 254 HG2 -0.01 -0.01 -0.17 -0.04 1.67 1.44 2wdpA1 ARG 254 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2wdpA1 ARG 254 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2wdpA1 ARG 254 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 2wdpA1 LYS 255 H 0.00 0.61 0.02 -0.55 8.42 8.50 2wdpA1 LYS 255 HA -0.04 -0.01 0.39 -0.75 4.32 3.90 2wdpA1 LYS 255 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 2wdpA1 LYS 255 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.85 2wdpA1 LYS 255 HG2 -0.05 -0.06 -0.03 -0.04 1.46 1.28 2wdpA1 LYS 255 HG3 -0.08 -0.03 -0.03 -0.04 1.46 1.29 2wdpA1 LYS 255 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 2wdpA1 LYS 255 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 2wdpA1 LYS 255 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 2wdpA1 LYS 255 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2wdpA1 VAL 256 H 0.04 0.65 -0.09 -0.55 8.24 8.29 2wdpA1 VAL 256 HA -0.05 -0.07 0.44 -0.75 4.13 3.70 2wdpA1 VAL 256 HB 0.17 0.16 0.12 -0.04 2.12 2.53 2wdpA1 VAL 256 HG13 0.30 0.02 -0.10 -0.04 0.97 1.15 2wdpA1 VAL 256 HG23 0.19 -0.01 -0.03 -0.04 0.95 1.06 2wdpA1 SER 257 H 0.05 0.51 -0.09 -0.55 8.46 8.38 2wdpA1 SER 257 HA 0.09 0.18 0.52 -0.75 4.49 4.53 2wdpA1 SER 257 HB2 0.06 -0.16 0.17 -0.04 3.95 3.99 2wdpA1 SER 257 HB3 0.08 -0.01 0.32 -0.04 3.93 4.28 2wdpA1 GLN 258 H -0.05 0.39 -0.40 -0.55 8.47 7.87 2wdpA1 GLN 258 HA -0.04 0.07 0.74 -0.75 4.36 4.38 2wdpA1 GLN 258 HB2 -0.06 0.10 0.11 -0.04 2.15 2.26 2wdpA1 GLN 258 HB3 -0.07 -0.12 0.07 -0.04 2.02 1.86 2wdpA1 GLN 258 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.32 2wdpA1 GLN 258 HG3 -0.02 0.10 -0.02 -0.04 2.39 2.41 2wdpA1 GLN 258 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.83 2wdpA1 GLN 258 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 2wdpA1 ARG 259 H -0.23 0.40 -0.23 -0.55 8.46 7.84 2wdpA1 ARG 259 HA -0.36 -0.00 0.38 -0.75 4.34 3.60 2wdpA1 ARG 259 HB2 -0.93 0.20 0.18 -0.04 1.90 1.30 2wdpA1 ARG 259 HB3 -1.81 -0.12 -0.01 -0.04 1.80 -0.17 2wdpA1 ARG 259 HG2 -0.64 -0.06 0.04 -0.04 1.67 0.97 2wdpA1 ARG 259 HG3 -0.41 0.16 0.04 -0.04 1.67 1.42 2wdpA1 ARG 259 HD2 -0.35 0.01 -0.06 -0.04 3.22 2.78 2wdpA1 ARG 259 HD3 -0.84 -0.06 0.04 -0.04 3.22 2.32 2wdpA1 ARG 260 H -0.27 0.19 0.20 -0.55 8.46 8.03 2wdpA1 ARG 260 HA 0.08 0.11 0.55 -0.75 4.34 4.33 2wdpA1 ARG 260 HB2 0.05 0.04 -0.01 -0.04 1.90 1.93 2wdpA1 ARG 260 HB3 0.02 0.10 0.03 -0.04 1.80 1.91 2wdpA1 ARG 260 HG2 -0.07 0.16 -0.25 -0.04 1.67 1.48 2wdpA1 ARG 260 HG3 -0.04 -0.08 0.03 -0.04 1.67 1.53 2wdpA1 ARG 260 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2wdpA1 ARG 260 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.17 2wdpA1 VAL 261 H 0.33 0.16 0.01 -0.55 8.24 8.19 2wdpA1 VAL 261 HA 0.47 0.12 0.38 -0.75 4.13 4.34 2wdpA1 VAL 261 HB 0.50 -0.04 0.09 -0.04 2.12 2.63 2wdpA1 VAL 261 HG13 0.19 0.05 0.12 -0.04 0.97 1.29 2wdpA1 VAL 261 HG23 0.21 -0.02 0.16 -0.04 0.95 1.26 2wdpA1 PRO 267 HA 0.07 -0.16 0.28 -0.51 4.44 4.12 2wdpA1 PRO 267 HB2 0.05 0.03 -0.44 -0.04 2.28 1.88 2wdpA1 PRO 267 HB3 0.09 -0.06 -1.22 -0.04 2.02 0.80 2wdpA1 PRO 267 HG2 0.06 0.11 1.99 -0.04 2.03 4.15 2wdpA1 PRO 267 HG3 0.09 -0.09 -5.42 -0.04 2.03 -3.43 2wdpA1 PRO 267 HD2 0.04 0.03 0.20 -0.04 3.68 3.91 2wdpA1 PRO 267 HD3 0.05 -0.01 -0.07 -0.04 3.65 3.58 2wdpA1 SER 268 H 0.03 0.00 0.11 -0.55 8.46 8.05 2wdpA1 SER 268 HA 0.02 0.22 -1.18 -0.75 4.49 2.79 2wdpA1 SER 268 HB2 0.01 -0.01 -0.49 -0.04 3.95 3.42 2wdpA1 SER 268 HB3 0.01 0.09 0.06 -0.04 3.93 4.06 2wdpA1 ALA 269 H 0.01 0.06 0.15 -0.55 8.40 8.08 2wdpA1 ALA 269 HA 0.00 0.08 -0.27 -0.75 4.34 3.40 2wdpA1 ALA 269 HB3 0.01 0.03 0.22 -0.04 1.41 1.63 2wdpA1 ILE 270 H 0.00 0.15 -0.07 -0.55 8.25 7.78 2wdpA1 ILE 270 HA -0.10 0.13 -0.08 -0.75 4.18 3.37 2wdpA1 ILE 270 HB 0.06 0.08 0.17 -0.04 1.89 2.15 2wdpA1 ILE 270 HG12 0.02 -0.12 0.22 -0.04 1.49 1.57 2wdpA1 ILE 270 HG13 0.03 0.11 0.09 -0.04 1.21 1.40 2wdpA1 ILE 270 HG23 0.08 0.02 0.07 -0.04 0.93 1.06 2wdpA1 ILE 270 HD13 0.04 -0.07 0.16 -0.04 0.88 0.98 2wdpA1 GLY 271 H -0.06 0.29 0.18 -0.55 8.43 8.29 2wdpA1 GLY 271 HA2 -0.01 0.14 0.51 -0.51 4.01 4.14 2wdpA1 GLY 271 HA3 -0.03 0.05 0.34 -0.51 4.01 3.86 2wdpA1 LYS 272 H -0.23 0.00 -0.26 -0.55 8.42 7.38 2wdpA1 LYS 272 HA -0.03 0.42 1.73 -0.75 4.32 5.68 2wdpA1 LYS 272 HB2 -0.28 -0.08 0.19 -0.04 1.87 1.67 2wdpA1 LYS 272 HB3 -0.07 0.04 -0.06 -0.04 1.79 1.66 2wdpA1 LYS 272 HG2 -0.10 0.05 -0.07 -0.04 1.46 1.30 2wdpA1 LYS 272 HG3 -0.18 -0.24 -0.06 -0.04 1.46 0.95 2wdpA1 LYS 272 HD2 -0.75 -0.01 -0.01 -0.04 1.69 0.87 2wdpA1 LYS 272 HD3 -0.16 0.04 -0.02 -0.04 1.68 1.50 2wdpA1 LYS 272 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 2wdpA1 LYS 272 HE3 -0.07 0.02 0.00 -0.04 2.99 2.91 2wdpA1 LYS 273 H 0.02 0.34 0.23 -0.55 8.42 8.45 2wdpA1 LYS 273 HA 0.24 0.13 0.14 -0.75 4.32 4.08 2wdpA1 LYS 273 HB2 0.11 0.24 0.22 -0.04 1.87 2.40 2wdpA1 LYS 273 HB3 0.07 0.38 0.51 -0.04 1.79 2.71 2wdpA1 LYS 273 HG2 0.11 -0.10 -0.01 -0.04 1.46 1.42 2wdpA1 LYS 273 HG3 0.06 0.06 0.11 -0.04 1.46 1.64 2wdpA1 LYS 273 HD2 0.03 0.35 -0.18 -0.04 1.69 1.85 2wdpA1 LYS 273 HD3 0.06 -0.22 -0.32 -0.04 1.68 1.16 2wdpA1 LYS 273 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 2wdpA1 LYS 273 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 2wdpA1 GLN 274 H 0.39 0.38 0.14 -0.55 8.47 8.83 2wdpA1 GLN 274 HA 0.30 0.08 0.20 -0.75 4.36 4.18 2wdpA1 GLN 274 HB2 0.39 -0.14 0.23 -0.04 2.15 2.59 2wdpA1 GLN 274 HB3 0.48 0.06 0.12 -0.04 2.02 2.65 2wdpA1 GLN 274 HG2 0.21 0.13 -0.18 -0.04 2.40 2.53 2wdpA1 GLN 274 HG3 0.13 0.09 0.16 -0.04 2.39 2.73 2wdpA1 GLN 274 HE21 0.16 -0.23 0.06 -0.04 6.97 6.91 2wdpA1 GLN 274 HE22 0.09 0.58 0.05 -0.04 7.69 8.38 2wdpA1 VAL 275 H 0.18 0.09 0.12 -0.55 8.24 8.08 2wdpA1 VAL 275 HA 0.13 0.31 1.07 -0.75 4.13 4.89 2wdpA1 VAL 275 HB 0.12 -0.14 0.15 -0.04 2.12 2.20 2wdpA1 VAL 275 HG13 0.08 0.09 -0.02 -0.04 0.97 1.08 2wdpA1 VAL 275 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.92 2wdpA1 PRO 276 HA 0.08 0.04 0.05 -0.51 4.44 4.11 2wdpA1 PRO 276 HB2 0.25 -0.04 -0.09 -0.04 2.28 2.37 2wdpA1 PRO 276 HB3 0.15 0.10 0.11 -0.04 2.02 2.34 2wdpA1 PRO 276 HG2 0.29 0.03 -0.05 -0.04 2.03 2.25 2wdpA1 PRO 276 HG3 0.26 0.06 -0.02 -0.04 2.03 2.28 2wdpA1 PRO 276 HD2 0.15 0.15 0.27 -0.04 3.68 4.20 2wdpA1 PRO 276 HD3 0.17 0.27 0.09 -0.04 3.65 4.15 2wdpA1 CYS 277 H 0.17 0.59 0.24 -0.55 8.50 8.95 2wdpA1 CYS 277 HA 0.07 0.13 0.75 -0.75 4.58 4.77 2wdpA1 CYS 277 HB2 0.06 0.00 -0.23 -0.04 2.97 2.76 2wdpA1 CYS 277 HB3 0.13 0.00 -0.01 -0.04 2.97 3.05 2wdpA1 PHE 278 H -0.24 0.23 0.20 -0.55 8.34 7.98 2wdpA1 PHE 278 HA 0.16 0.22 0.56 -0.75 4.62 4.80 2wdpA1 PHE 278 HB2 0.09 0.05 0.01 -0.04 3.15 3.25 2wdpA1 PHE 278 HB3 0.08 -0.03 0.16 -0.04 3.06 3.23 2wdpA1 PHE 278 HD2 0.06 0.01 -0.26 -0.04 7.28 7.05 2wdpA1 PHE 278 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.24 2wdpA1 PHE 278 HZ 0.01 0.02 -0.03 -0.04 7.32 7.27 2wdpA1 ALA 279 H 0.28 0.86 0.34 -0.55 8.40 9.33 2wdpA1 ALA 279 HA 0.05 0.14 0.97 -0.75 4.34 4.75 2wdpA1 ALA 279 HB3 0.15 0.01 0.02 -0.04 1.41 1.56 2wdpA1 SER 280 H 0.12 0.22 0.17 -0.55 8.46 8.43 2wdpA1 SER 280 HA 0.22 0.19 1.16 -0.75 4.49 5.30 2wdpA1 SER 280 HB2 0.35 -0.02 -0.04 -0.04 3.95 4.20 2wdpA1 SER 280 HB3 0.21 0.04 0.13 -0.04 3.93 4.27 2wdpA1 MET 281 H 0.19 0.78 0.32 -0.55 8.47 9.22 2wdpA1 MET 281 HA 0.12 0.20 0.78 -0.75 4.52 4.87 2wdpA1 MET 281 HB2 0.21 0.09 0.19 -0.04 2.15 2.60 2wdpA1 MET 281 HB3 0.14 -0.13 0.21 -0.04 2.03 2.21 2wdpA1 MET 281 HG2 0.08 0.00 0.00 -0.04 2.63 2.67 2wdpA1 MET 281 HG3 0.10 -0.05 -0.49 -0.04 2.56 2.09 2wdpA1 MET 281 HE3 0.02 -0.05 -0.13 -0.04 2.10 1.90 2wdpA1 LEU 282 H 0.17 -0.02 -0.07 -0.55 8.37 7.91 2wdpA1 LEU 282 HA 0.25 0.05 0.64 -0.75 4.35 4.54 2wdpA1 LEU 282 HB2 0.18 -0.01 0.01 -0.04 1.64 1.78 2wdpA1 LEU 282 HB3 0.35 0.01 0.09 -0.04 1.64 2.05 2wdpA1 LEU 282 HG 0.17 -0.06 -0.01 -0.04 1.64 1.70 2wdpA1 LEU 282 HD13 0.14 -0.00 -0.02 -0.04 0.93 1.00 2wdpA1 LEU 282 HD23 0.04 -0.00 -0.18 -0.04 0.89 0.71 2wdpA1 THR 283 H 0.18 0.12 0.19 -0.55 8.28 8.23 2wdpA1 THR 283 HA 0.06 0.22 0.80 -0.75 4.39 4.70 2wdpA1 THR 283 HB -0.00 0.01 0.11 -0.04 4.32 4.39 2wdpA1 THR 283 HG23 0.09 0.01 -0.09 -0.04 1.22 1.18 2wdpA1 LYS 284 H -0.02 0.10 0.06 -0.55 8.42 8.01 2wdpA1 LYS 284 HA -0.16 0.25 0.75 -0.75 4.32 4.41 2wdpA1 LYS 284 HB2 -1.28 -0.06 -0.09 -0.04 1.87 0.40 2wdpA1 LYS 284 HB3 -0.35 0.04 -0.14 -0.04 1.79 1.30 2wdpA1 LYS 284 HG2 -0.29 0.08 -0.21 -0.04 1.46 1.01 2wdpA1 LYS 284 HG3 -0.45 -0.16 -0.56 -0.04 1.46 0.24 2wdpA1 LYS 284 HD2 -0.90 -0.00 -0.13 -0.04 1.69 0.62 2wdpA1 LYS 284 HD3 -0.34 0.09 -0.44 -0.04 1.68 0.95 2wdpA1 LYS 284 HE2 -0.17 -0.01 -0.07 -0.04 2.99 2.70 2wdpA1 LYS 284 HE3 -0.19 -0.03 -0.07 -0.04 2.99 2.66 2wdpA1 LYS 285 H -0.06 0.76 0.36 -0.55 8.42 8.92 2wdpA1 LYS 285 HA 0.01 -0.01 0.69 -0.75 4.32 4.25 2wdpA1 LYS 285 HB2 0.06 0.10 0.04 -0.04 1.87 2.03 2wdpA1 LYS 285 HB3 -0.02 -0.09 0.01 -0.04 1.79 1.65 2wdpA1 LYS 285 HG2 0.01 -0.10 0.04 -0.04 1.46 1.37 2wdpA1 LYS 285 HG3 0.00 0.11 0.03 -0.04 1.46 1.57 2wdpA1 LYS 285 HD2 0.05 0.14 -0.07 -0.04 1.69 1.77 2wdpA1 LYS 285 HD3 0.13 -0.06 -0.01 -0.04 1.68 1.70 2wdpA1 LYS 285 HE2 0.03 0.13 0.07 -0.04 2.99 3.18 2wdpA1 LYS 285 HE3 0.05 -0.04 0.03 -0.04 2.99 3.00 2wdpA1 LEU 286 H -0.10 0.03 0.24 -0.55 8.37 7.99 2wdpA1 LEU 286 HA -0.01 0.26 1.06 -0.75 4.35 4.90 2wdpA1 LEU 286 HB2 0.01 0.07 -0.04 -0.04 1.64 1.63 2wdpA1 LEU 286 HB3 -0.08 -0.22 0.20 -0.04 1.64 1.50 2wdpA1 LEU 286 HG -0.75 -0.01 -0.35 -0.04 1.64 0.49 2wdpA1 LEU 286 HD13 -0.43 0.03 -0.01 -0.04 0.93 0.48 2wdpA1 LEU 286 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.50 2wdpA1 HIS 287 H -0.17 0.31 0.20 -0.55 8.41 8.21 2wdpA1 HIS 287 HA -0.42 0.22 0.91 -0.75 4.63 4.59 2wdpA1 HIS 287 HB2 -0.38 0.01 0.02 -0.04 3.26 2.87 2wdpA1 HIS 287 HB3 -1.40 0.06 -0.10 -0.04 3.20 1.72 2wdpA1 HIS 287 HD2 -0.00 0.01 -0.19 -0.04 6.97 6.75 2wdpA1 HIS 287 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.63 2wdpA1 PHE 288 H -0.17 0.31 -0.01 -0.55 8.34 7.91 2wdpA1 PHE 288 HA -0.07 0.23 0.93 -0.75 4.62 4.96 2wdpA1 PHE 288 HB2 -0.03 0.23 0.14 -0.04 3.15 3.45 2wdpA1 PHE 288 HB3 -0.01 0.06 0.15 -0.04 3.06 3.22 2wdpA1 PHE 288 HD2 -0.05 0.10 -0.01 -0.04 7.28 7.28 2wdpA1 PHE 288 HE2 -0.69 -0.03 -0.12 -0.04 7.38 6.50 2wdpA1 PHE 288 HZ -0.35 -0.04 -0.14 -0.04 7.32 6.74 2wdpA1 PHE 289 H -0.11 0.02 -0.25 -0.55 8.34 7.45 2wdpA1 PHE 289 HA 0.08 0.34 0.50 -0.75 4.62 4.78 2wdpA1 PHE 289 HB2 0.02 -0.03 -0.01 -0.04 3.15 3.09 2wdpA1 PHE 289 HB3 0.01 0.04 0.04 -0.04 3.06 3.11 2wdpA1 PHE 289 HD2 -0.01 0.10 0.06 -0.04 7.28 7.40 2wdpA1 PHE 289 HE2 -0.19 -0.02 0.03 -0.04 7.38 7.15 2wdpA1 PHE 289 HZ -0.62 -0.05 -0.01 -0.04 7.32 6.60 2wdpA1 PRO 290 HA 0.07 0.06 0.43 -0.51 4.44 4.49 2wdpA1 PRO 290 HB2 0.06 -0.05 0.05 -0.04 2.28 2.29 2wdpA1 PRO 290 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 2wdpA1 PRO 290 HG2 0.08 -0.04 0.11 -0.04 2.03 2.13 2wdpA1 PRO 290 HG3 0.08 0.05 0.14 -0.04 2.03 2.26 2wdpA1 PRO 290 HD2 0.23 0.01 0.23 -0.04 3.68 4.11 2wdpA1 PRO 290 HD3 0.22 0.29 0.33 -0.04 3.65 4.46 2wdpA1 LYS 291 H 0.04 0.12 0.19 -0.55 8.42 8.21 2wdpA1 LYS 291 HA 0.05 0.13 0.57 -0.75 4.32 4.31 2wdpA1 LYS 291 HB2 0.00 -0.08 0.12 -0.04 1.87 1.87 2wdpA1 LYS 291 HB3 0.01 0.04 -0.01 -0.04 1.79 1.80 2wdpA1 LYS 291 HG2 0.04 0.13 0.02 -0.04 1.46 1.61 2wdpA1 LYS 291 HG3 0.01 0.05 0.09 -0.04 1.46 1.56 2wdpA1 LYS 291 HD2 -0.05 -0.04 -0.06 -0.04 1.69 1.49 2wdpA1 LYS 291 HD3 -0.04 -0.10 -0.01 -0.04 1.68 1.49 2wdpA1 LYS 291 HE2 0.01 -0.05 -0.55 -0.04 2.99 2.36 2wdpA1 LYS 291 HE3 0.02 -0.05 -0.13 -0.04 2.99 2.79 2wdpA1 SER 292 H 0.02 0.19 0.05 -0.55 8.46 8.18 2wdpA1 SER 292 HA 0.01 0.14 0.54 -0.75 4.49 4.42 2wdpA1 SER 292 HB2 0.00 0.09 0.03 -0.04 3.95 4.02 2wdpA1 SER 292 HB3 -0.00 -0.01 0.19 -0.04 3.93 4.07 2wdpA1 ASN 293 H 0.01 0.54 -0.31 -0.55 8.53 8.22 2wdpA1 ASN 293 HA 0.00 0.08 0.16 -0.75 4.76 4.24 2wdpA1 ASN 293 HB2 0.00 0.05 -0.00 -0.04 2.88 2.89 2wdpA1 ASN 293 HB3 0.00 0.01 -0.19 -0.04 2.79 2.57 2wdpA1 ASN 293 HD21 0.00 -0.03 0.00 -0.04 7.03 6.96 2wdpA1 ASN 293 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67