============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 18 1.000 -14.493 83.259 -27.153 -99.200 -91.000 PHE 24 1.000 -11.545 89.746 -32.989 -99.200 -91.000 TYR 26 0.840 -19.388 93.508 -28.455 -99.200 -91.000 TYR 36 0.840 -14.587 89.331 -38.894 -99.200 -91.000 PHE 49 1.000 -32.942 77.731 -39.973 -99.200 -91.000 PHE 57 1.000 -26.147 85.022 -32.002 -99.200 -91.000 PHE 68 1.000 -20.941 74.701 -24.286 -99.200 -91.000 PHE 81 1.000 -12.436 76.060 -31.778 -99.200 -91.000 PHE 93 1.000 -10.954 73.909 -36.363 -99.200 -91.000 TYR 97 0.840 -14.840 83.638 -39.070 -99.200 -91.000 TYR 134 0.840 3.884 80.043 -28.134 -99.200 -91.000 PHE 135 1.000 3.337 82.518 -23.295 -99.200 -91.000 TYR 139 0.840 8.647 79.895 -24.310 -99.200 -91.000 TYR 147 0.840 -7.297 85.037 -13.839 -99.200 -91.000 PHE 154 1.000 -8.251 91.024 -22.019 -99.200 -91.000 HIS 167 0.900 -7.275 85.859 -25.527 -99.200 -91.000 PHE 173 1.000 -2.118 94.049 -32.766 -99.200 -91.000 TRP 175 1.040 -8.534 94.973 -22.761 -99.200 -91.000 TRP6 175 1.020 -6.643 95.513 -21.445 -99.200 -91.000 HIS 179 0.900 -9.487 98.383 -21.504 -99.200 -91.000 PHE 182 1.000 -2.965 97.558 -18.194 -99.200 -91.000 PHE 209 1.000 -26.016 75.949 -45.552 -99.200 -91.000 PHE 222 1.000 -20.845 88.371 -44.356 -99.200 -91.000 PHE 223 1.000 -16.164 86.215 -44.256 -99.200 -91.000 HIS 224 0.900 -11.632 92.869 -47.668 -99.200 -91.000 TYR 227 0.840 -10.905 95.432 -40.710 -99.200 -91.000 HIS 234 0.900 -14.895 98.260 -32.159 -99.200 -91.000 PHE 235 1.000 -8.568 95.305 -34.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xt8A1 LEU 10 HA -0.01 -0.12 0.23 -0.75 4.35 3.69 1xt8A1 LEU 10 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 1xt8A1 LEU 10 HB3 -0.01 -0.01 -0.13 -0.04 1.64 1.44 1xt8A1 LEU 10 HG -0.01 0.01 0.01 -0.04 1.64 1.61 1xt8A1 LEU 10 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1xt8A1 LEU 10 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1xt8A1 ASN 11 H -0.01 0.05 0.11 -0.55 8.53 8.14 1xt8A1 ASN 11 HA -0.01 0.18 0.60 -0.75 4.76 4.78 1xt8A1 ASN 11 HB2 -0.01 -0.15 0.22 -0.04 2.88 2.89 1xt8A1 ASN 11 HB3 -0.01 0.13 0.18 -0.04 2.79 3.05 1xt8A1 ASN 11 HD21 -0.01 0.07 0.05 -0.04 7.03 7.09 1xt8A1 ASN 11 HD22 -0.01 0.11 0.10 -0.04 7.74 7.89 1xt8A1 SER 12 H -0.02 0.09 0.21 -0.55 8.46 8.20 1xt8A1 SER 12 HA -0.02 0.24 0.29 -0.75 4.49 4.25 1xt8A1 SER 12 HB2 -0.02 0.12 0.14 -0.04 3.95 4.14 1xt8A1 SER 12 HB3 -0.01 0.08 0.17 -0.04 3.93 4.13 1xt8A1 LEU 13 H -0.04 -0.04 -0.17 -0.55 8.37 7.57 1xt8A1 LEU 13 HA -0.14 0.15 0.50 -0.75 4.35 4.10 1xt8A1 LEU 13 HB2 -0.09 -0.09 -0.18 -0.04 1.64 1.24 1xt8A1 LEU 13 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.46 1xt8A1 LEU 13 HG -0.20 0.06 -0.23 -0.04 1.64 1.22 1xt8A1 LEU 13 HD13 -0.67 0.02 0.01 -0.04 0.93 0.24 1xt8A1 LEU 13 HD23 -0.03 0.05 -0.07 -0.04 0.89 0.79 1xt8A1 ASP 14 H -0.05 0.05 -0.20 -0.55 8.40 7.66 1xt8A1 ASP 14 HA -0.05 0.12 0.48 -0.75 4.63 4.41 1xt8A1 ASP 14 HB2 -0.02 0.01 0.07 -0.04 2.71 2.73 1xt8A1 ASP 14 HB3 -0.02 0.08 0.00 -0.04 2.70 2.73 1xt8A1 LYS 15 H -0.03 0.38 -0.26 -0.55 8.42 7.96 1xt8A1 LYS 15 HA -0.01 0.08 0.48 -0.75 4.32 4.12 1xt8A1 LYS 15 HB2 -0.02 0.10 0.00 -0.04 1.87 1.91 1xt8A1 LYS 15 HB3 -0.02 0.05 0.10 -0.04 1.79 1.88 1xt8A1 LYS 15 HG2 -0.02 0.00 -0.04 -0.04 1.46 1.37 1xt8A1 LYS 15 HG3 -0.01 -0.01 -0.19 -0.04 1.46 1.20 1xt8A1 LYS 15 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1xt8A1 LYS 15 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 1xt8A1 LYS 15 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1xt8A1 LYS 15 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1xt8A1 ILE 16 H -0.04 0.46 -0.11 -0.55 8.25 8.01 1xt8A1 ILE 16 HA 0.03 0.06 0.45 -0.75 4.18 3.97 1xt8A1 ILE 16 HB -0.09 0.02 0.18 -0.04 1.89 1.96 1xt8A1 ILE 16 HG12 -0.00 -0.03 0.11 -0.04 1.49 1.52 1xt8A1 ILE 16 HG13 -0.03 0.10 0.15 -0.04 1.21 1.39 1xt8A1 ILE 16 HG23 0.05 0.03 -0.07 -0.04 0.93 0.90 1xt8A1 ILE 16 HD13 -0.05 -0.05 0.01 -0.04 0.88 0.75 1xt8A1 LYS 17 H -0.05 0.49 -0.15 -0.55 8.42 8.15 1xt8A1 LYS 17 HA 0.12 0.05 0.43 -0.75 4.32 4.17 1xt8A1 LYS 17 HB2 -0.04 -0.02 0.16 -0.04 1.87 1.93 1xt8A1 LYS 17 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1xt8A1 LYS 17 HG2 -0.27 0.07 0.04 -0.04 1.46 1.26 1xt8A1 LYS 17 HG3 -0.24 0.07 0.07 -0.04 1.46 1.32 1xt8A1 LYS 17 HD2 -0.10 -0.11 -0.09 -0.04 1.69 1.35 1xt8A1 LYS 17 HD3 -0.08 0.03 -0.00 -0.04 1.68 1.58 1xt8A1 LYS 17 HE2 -0.19 0.10 0.00 -0.04 2.99 2.86 1xt8A1 LYS 17 HE3 -0.33 -0.08 -0.06 -0.04 2.99 2.48 1xt8A1 GLN 18 H 0.01 0.57 -0.16 -0.55 8.47 8.36 1xt8A1 GLN 18 HA 0.03 0.00 0.37 -0.75 4.36 4.01 1xt8A1 GLN 18 HB2 0.00 0.07 0.16 -0.04 2.15 2.34 1xt8A1 GLN 18 HB3 -0.00 -0.06 0.02 -0.04 2.02 1.93 1xt8A1 GLN 18 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 1xt8A1 GLN 18 HG3 -0.00 0.18 0.07 -0.04 2.39 2.60 1xt8A1 GLN 18 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1xt8A1 GLN 18 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 1xt8A1 ASN 19 H 0.03 0.44 -0.23 -0.55 8.53 8.22 1xt8A1 ASN 19 HA -0.03 -0.02 0.50 -0.75 4.76 4.46 1xt8A1 ASN 19 HB2 0.02 0.20 0.27 -0.04 2.88 3.32 1xt8A1 ASN 19 HB3 -0.04 -0.12 0.07 -0.04 2.79 2.65 1xt8A1 ASN 19 HD21 -0.02 -0.06 -0.07 -0.04 7.03 6.84 1xt8A1 ASN 19 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 1xt8A1 GLY 20 H 0.05 0.45 -0.13 -0.55 8.43 8.25 1xt8A1 GLY 20 HA2 -0.33 0.04 0.31 -0.51 4.01 3.53 1xt8A1 GLY 20 HA3 -0.24 0.09 0.69 -0.51 4.01 4.05 1xt8A1 VAL 21 H -0.24 0.17 -0.22 -0.55 8.24 7.40 1xt8A1 VAL 21 HA -0.57 0.26 0.63 -0.75 4.13 3.69 1xt8A1 VAL 21 HB -0.22 0.05 -0.27 -0.04 2.12 1.65 1xt8A1 VAL 21 HG13 -0.09 -0.03 -0.30 -0.04 0.97 0.50 1xt8A1 VAL 21 HG23 -0.16 -0.03 -0.24 -0.04 0.95 0.48 1xt8A1 VAL 22 H 0.01 0.53 0.18 -0.55 8.24 8.40 1xt8A1 VAL 22 HA 0.06 0.14 0.84 -0.75 4.13 4.41 1xt8A1 VAL 22 HB 0.22 0.08 -0.04 -0.04 2.12 2.33 1xt8A1 VAL 22 HG13 0.08 0.04 0.02 -0.04 0.97 1.07 1xt8A1 VAL 22 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 1xt8A1 ARG 23 H -0.01 0.17 0.11 -0.55 8.46 8.18 1xt8A1 ARG 23 HA -0.05 0.31 0.88 -0.75 4.34 4.72 1xt8A1 ARG 23 HB2 -0.01 -0.09 0.19 -0.04 1.90 1.95 1xt8A1 ARG 23 HB3 -0.00 0.03 0.10 -0.04 1.80 1.89 1xt8A1 ARG 23 HG2 -0.03 0.17 0.01 -0.04 1.67 1.79 1xt8A1 ARG 23 HG3 -0.03 0.03 0.01 -0.04 1.67 1.64 1xt8A1 ARG 23 HD2 -0.04 -0.12 -0.28 -0.04 3.22 2.74 1xt8A1 ARG 23 HD3 -0.03 0.02 -0.05 -0.04 3.22 3.11 1xt8A1 ILE 24 H -0.06 0.66 0.28 -0.55 8.25 8.58 1xt8A1 ILE 24 HA 0.02 0.25 1.15 -0.75 4.18 4.85 1xt8A1 ILE 24 HB -0.04 -0.01 -0.01 -0.04 1.89 1.78 1xt8A1 ILE 24 HG12 0.01 -0.00 -0.21 -0.04 1.49 1.25 1xt8A1 ILE 24 HG13 -0.05 0.01 -0.51 -0.04 1.21 0.61 1xt8A1 ILE 24 HG23 0.10 -0.01 -0.29 -0.04 0.93 0.70 1xt8A1 ILE 24 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.74 1xt8A1 GLY 25 H 0.04 0.67 0.37 -0.55 8.43 8.97 1xt8A1 GLY 25 HA2 0.06 0.38 0.65 -0.51 4.01 4.60 1xt8A1 GLY 25 HA3 -0.01 -0.05 0.32 -0.51 4.01 3.76 1xt8A1 VAL 26 H 0.03 0.65 0.26 -0.55 8.24 8.63 1xt8A1 VAL 26 HA -0.03 0.05 0.48 -0.75 4.13 3.88 1xt8A1 VAL 26 HB 0.08 -0.01 0.03 -0.04 2.12 2.18 1xt8A1 VAL 26 HG13 0.24 0.03 -0.39 -0.04 0.97 0.80 1xt8A1 VAL 26 HG23 0.07 0.01 -0.24 -0.04 0.95 0.75 1xt8A1 PHE 27 H 0.12 0.09 0.14 -0.55 8.34 8.14 1xt8A1 PHE 27 HA 0.03 0.21 0.82 -0.75 4.62 4.93 1xt8A1 PHE 27 HB2 0.12 0.04 0.20 -0.04 3.15 3.46 1xt8A1 PHE 27 HB3 0.09 -0.27 0.11 -0.04 3.06 2.95 1xt8A1 PHE 27 HD2 0.08 -0.05 0.04 -0.04 7.28 7.31 1xt8A1 PHE 27 HE2 0.07 0.02 -0.16 -0.04 7.38 7.27 1xt8A1 PHE 27 HZ 0.08 0.01 -0.05 -0.04 7.32 7.31 1xt8A1 GLY 28 H 0.19 0.15 0.12 -0.55 8.43 8.35 1xt8A1 GLY 28 HA2 0.08 0.21 0.59 -0.51 4.01 4.38 1xt8A1 GLY 28 HA3 0.09 0.08 0.29 -0.51 4.01 3.96 1xt8A1 ASP 29 H 0.22 -0.03 -0.06 -0.55 8.40 7.98 1xt8A1 ASP 29 HA 0.10 0.24 0.84 -0.75 4.63 5.06 1xt8A1 ASP 29 HB2 0.05 0.04 0.20 -0.04 2.71 2.96 1xt8A1 ASP 29 HB3 0.08 0.13 -0.27 -0.04 2.70 2.61 1xt8A1 LYS 30 H 0.14 0.47 0.12 -0.55 8.42 8.60 1xt8A1 LYS 30 HA -0.10 0.27 0.83 -0.75 4.32 4.57 1xt8A1 LYS 30 HB2 -0.53 -0.06 0.08 -0.04 1.87 1.31 1xt8A1 LYS 30 HB3 -0.16 -0.05 0.27 -0.04 1.79 1.81 1xt8A1 LYS 30 HG2 0.13 -0.01 -0.04 -0.04 1.46 1.50 1xt8A1 LYS 30 HG3 -0.21 0.05 0.06 -0.04 1.46 1.32 1xt8A1 LYS 30 HD2 -0.72 -0.01 0.04 -0.04 1.69 0.96 1xt8A1 LYS 30 HD3 0.08 -0.06 0.05 -0.04 1.68 1.71 1xt8A1 LYS 30 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.87 1xt8A1 LYS 30 HE3 -0.33 -0.03 0.06 -0.04 2.99 2.65 1xt8A1 PRO 31 HA -0.14 -0.08 0.50 -0.51 4.44 4.20 1xt8A1 PRO 31 HB2 -0.68 0.14 -0.11 -0.04 2.28 1.60 1xt8A1 PRO 31 HB3 -1.30 0.02 -0.07 -0.04 2.02 0.64 1xt8A1 PRO 31 HG2 -0.26 0.09 0.01 -0.04 2.03 1.83 1xt8A1 PRO 31 HG3 -0.31 0.09 -0.04 -0.04 2.03 1.72 1xt8A1 PRO 31 HD2 -0.13 0.21 -0.14 -0.04 3.68 3.58 1xt8A1 PRO 31 HD3 -0.05 0.02 -0.30 -0.04 3.65 3.28 1xt8A1 PRO 32 HA -0.43 0.05 0.25 -0.51 4.44 3.79 1xt8A1 PRO 32 HB2 -0.45 0.21 0.24 -0.04 2.28 2.24 1xt8A1 PRO 32 HB3 -0.93 0.09 0.08 -0.04 2.02 1.21 1xt8A1 PRO 32 HG2 -1.04 -0.05 0.00 -0.04 2.03 0.90 1xt8A1 PRO 32 HG3 -0.74 0.13 0.07 -0.04 2.03 1.45 1xt8A1 PRO 32 HD2 -0.84 0.01 0.27 -0.04 3.68 3.08 1xt8A1 PRO 32 HD3 -0.47 0.22 0.09 -0.04 3.65 3.45 1xt8A1 PHE 33 H -0.01 0.41 0.26 -0.55 8.34 8.45 1xt8A1 PHE 33 HA 0.24 -0.04 0.64 -0.75 4.62 4.70 1xt8A1 PHE 33 HB2 0.14 0.12 0.18 -0.04 3.15 3.56 1xt8A1 PHE 33 HB3 0.27 -0.08 0.07 -0.04 3.06 3.28 1xt8A1 PHE 33 HD2 0.10 0.01 -0.07 -0.04 7.28 7.28 1xt8A1 PHE 33 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.24 1xt8A1 PHE 33 HZ 0.25 0.00 -0.17 -0.04 7.32 7.36 1xt8A1 GLY 34 H 0.32 0.69 0.15 -0.55 8.43 9.04 1xt8A1 GLY 34 HA2 0.16 0.28 0.57 -0.51 4.01 4.51 1xt8A1 GLY 34 HA3 0.28 -0.09 0.47 -0.51 4.01 4.15 1xt8A1 TYR 35 H -0.10 0.67 0.23 -0.55 8.29 8.55 1xt8A1 TYR 35 HA 0.03 -0.10 -0.19 -0.75 4.56 3.55 1xt8A1 TYR 35 HB2 -0.02 0.12 -0.04 -0.04 3.06 3.07 1xt8A1 TYR 35 HB3 -0.02 -0.06 -0.46 -0.04 2.98 2.39 1xt8A1 TYR 35 HD2 -0.05 0.02 -0.50 -0.04 7.15 6.58 1xt8A1 TYR 35 HE2 -0.10 0.01 -0.21 -0.04 6.85 6.50 1xt8A1 VAL 36 H 0.14 0.42 0.14 -0.55 8.24 8.39 1xt8A1 VAL 36 HA -0.16 0.24 0.76 -0.75 4.13 4.21 1xt8A1 VAL 36 HB 0.04 0.02 0.15 -0.04 2.12 2.28 1xt8A1 VAL 36 HG13 -0.01 0.05 -0.27 -0.04 0.97 0.70 1xt8A1 VAL 36 HG23 -0.02 -0.03 -0.11 -0.04 0.95 0.76 1xt8A1 ASP 37 H -0.13 0.66 0.21 -0.55 8.40 8.59 1xt8A1 ASP 37 HA 0.20 0.17 0.43 -0.75 4.63 4.67 1xt8A1 ASP 37 HB2 0.08 -0.03 0.15 -0.04 2.71 2.86 1xt8A1 ASP 37 HB3 -0.06 0.07 0.01 -0.04 2.70 2.68 1xt8A1 GLU 38 H 0.06 0.18 0.15 -0.55 8.60 8.44 1xt8A1 GLU 38 HA 0.03 0.13 0.33 -0.75 4.29 4.03 1xt8A1 GLU 38 HB2 0.02 0.06 0.13 -0.04 2.09 2.25 1xt8A1 GLU 38 HB3 0.03 0.02 0.14 -0.04 1.99 2.13 1xt8A1 GLU 38 HG2 0.02 -0.11 0.05 -0.04 2.34 2.26 1xt8A1 GLU 38 HG3 0.01 0.05 -0.14 -0.04 2.34 2.22 1xt8A1 LYS 39 H 0.01 -0.05 -0.45 -0.55 8.42 7.37 1xt8A1 LYS 39 HA 0.01 0.22 0.72 -0.75 4.32 4.52 1xt8A1 LYS 39 HB2 -0.01 -0.07 -0.04 -0.04 1.87 1.71 1xt8A1 LYS 39 HB3 0.00 0.06 0.10 -0.04 1.79 1.91 1xt8A1 LYS 39 HG2 0.01 -0.11 -0.07 -0.04 1.46 1.25 1xt8A1 LYS 39 HG3 0.00 0.03 -0.02 -0.04 1.46 1.43 1xt8A1 LYS 39 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1xt8A1 LYS 39 HD3 0.01 0.09 -0.15 -0.04 1.68 1.58 1xt8A1 LYS 39 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 1xt8A1 LYS 39 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1xt8A1 GLY 40 H 0.00 0.53 -0.23 -0.55 8.43 8.18 1xt8A1 GLY 40 HA2 -0.00 0.04 0.21 -0.51 4.01 3.76 1xt8A1 GLY 40 HA3 0.00 0.13 0.54 -0.51 4.01 4.18 1xt8A1 ASN 41 H -0.04 -0.06 -0.08 -0.55 8.53 7.80 1xt8A1 ASN 41 HA -0.05 0.23 0.79 -0.75 4.76 4.99 1xt8A1 ASN 41 HB2 -0.06 -0.13 -0.02 -0.04 2.88 2.63 1xt8A1 ASN 41 HB3 -0.06 0.13 -0.03 -0.04 2.79 2.79 1xt8A1 ASN 41 HD21 -0.00 0.07 -0.08 -0.04 7.03 6.97 1xt8A1 ASN 41 HD22 -0.02 -0.09 -0.09 -0.04 7.74 7.51 1xt8A1 ASN 42 H -0.16 0.17 0.19 -0.55 8.53 8.18 1xt8A1 ASN 42 HA -0.31 0.19 0.70 -0.75 4.76 4.59 1xt8A1 ASN 42 HB2 -0.79 -0.00 0.15 -0.04 2.88 2.19 1xt8A1 ASN 42 HB3 -0.82 -0.00 0.05 -0.04 2.79 1.97 1xt8A1 ASN 42 HD21 0.02 0.07 0.04 -0.04 7.03 7.12 1xt8A1 ASN 42 HD22 -0.08 -0.01 0.14 -0.04 7.74 7.74 1xt8A1 GLN 43 H -0.51 0.71 0.41 -0.55 8.47 8.54 1xt8A1 GLN 43 HA -0.22 0.18 0.72 -0.75 4.36 4.28 1xt8A1 GLN 43 HB2 -1.28 -0.05 -0.15 -0.04 2.15 0.63 1xt8A1 GLN 43 HB3 -0.27 -0.01 0.02 -0.04 2.02 1.72 1xt8A1 GLN 43 HG2 -0.32 0.05 -0.51 -0.04 2.40 1.58 1xt8A1 GLN 43 HG3 -0.20 -0.05 -0.12 -0.04 2.39 1.98 1xt8A1 GLN 43 HE21 -0.05 0.03 -0.06 -0.04 6.97 6.85 1xt8A1 GLN 43 HE22 -0.08 -0.11 -0.13 -0.04 7.69 7.33 1xt8A1 GLY 44 H -0.04 0.19 0.09 -0.55 8.43 8.13 1xt8A1 GLY 44 HA2 0.15 0.26 0.29 -0.51 4.01 4.20 1xt8A1 GLY 44 HA3 0.15 0.11 0.56 -0.51 4.01 4.31 1xt8A1 TYR 45 H 0.31 0.46 0.38 -0.55 8.29 8.89 1xt8A1 TYR 45 HA 0.17 0.06 0.44 -0.75 4.56 4.48 1xt8A1 TYR 45 HB2 0.21 0.09 0.08 -0.04 3.06 3.40 1xt8A1 TYR 45 HB3 0.47 -0.08 0.16 -0.04 2.98 3.49 1xt8A1 TYR 45 HD2 0.38 -0.02 -0.17 -0.04 7.15 7.30 1xt8A1 TYR 45 HE2 0.35 0.06 -0.07 -0.04 6.85 7.15 1xt8A1 ASP 46 H 0.41 0.62 0.12 -0.55 8.40 9.00 1xt8A1 ASP 46 HA 0.23 0.04 0.48 -0.75 4.63 4.61 1xt8A1 ASP 46 HB2 0.27 0.09 0.16 -0.04 2.71 3.20 1xt8A1 ASP 46 HB3 0.26 0.15 0.13 -0.04 2.70 3.19 1xt8A1 ILE 47 H 0.13 0.25 -0.35 -0.55 8.25 7.74 1xt8A1 ILE 47 HA 0.19 0.02 0.33 -0.75 4.18 3.97 1xt8A1 ILE 47 HB -0.02 0.09 -0.27 -0.04 1.89 1.64 1xt8A1 ILE 47 HG12 -0.35 -0.01 -0.24 -0.04 1.49 0.85 1xt8A1 ILE 47 HG13 -0.49 -0.00 -0.10 -0.04 1.21 0.58 1xt8A1 ILE 47 HG23 -0.03 0.04 -0.28 -0.04 0.93 0.63 1xt8A1 ILE 47 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1xt8A1 ALA 48 H 0.09 0.39 -0.28 -0.55 8.40 8.05 1xt8A1 ALA 48 HA 0.11 0.05 0.43 -0.75 4.34 4.18 1xt8A1 ALA 48 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1xt8A1 LEU 49 H 0.07 0.32 -0.20 -0.55 8.37 8.01 1xt8A1 LEU 49 HA 0.07 0.04 0.49 -0.75 4.35 4.20 1xt8A1 LEU 49 HB2 -0.04 0.02 0.11 -0.04 1.64 1.69 1xt8A1 LEU 49 HB3 -0.11 0.12 0.13 -0.04 1.64 1.74 1xt8A1 LEU 49 HG -0.08 -0.03 -0.18 -0.04 1.64 1.31 1xt8A1 LEU 49 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.79 1xt8A1 LEU 49 HD23 -0.51 0.00 -0.03 -0.04 0.89 0.31 1xt8A1 ALA 50 H 0.11 0.49 -0.11 -0.55 8.40 8.35 1xt8A1 ALA 50 HA 0.06 -0.02 0.32 -0.75 4.34 3.95 1xt8A1 ALA 50 HB3 0.24 0.03 0.03 -0.04 1.41 1.67 1xt8A1 LYS 51 H 0.16 0.57 -0.20 -0.55 8.42 8.40 1xt8A1 LYS 51 HA 0.07 0.14 0.48 -0.75 4.32 4.25 1xt8A1 LYS 51 HB2 0.14 0.08 0.13 -0.04 1.87 2.18 1xt8A1 LYS 51 HB3 0.11 -0.10 0.06 -0.04 1.79 1.81 1xt8A1 LYS 51 HG2 0.21 0.12 0.07 -0.04 1.46 1.82 1xt8A1 LYS 51 HG3 0.32 0.07 0.05 -0.04 1.46 1.87 1xt8A1 LYS 51 HD2 0.11 -0.02 -0.04 -0.04 1.69 1.70 1xt8A1 LYS 51 HD3 0.11 -0.05 -0.04 -0.04 1.68 1.66 1xt8A1 LYS 51 HE2 0.25 0.01 -0.01 -0.04 2.99 3.20 1xt8A1 LYS 51 HE3 0.14 -0.01 -0.05 -0.04 2.99 3.03 1xt8A1 ARG 52 H 0.09 0.43 -0.23 -0.55 8.46 8.19 1xt8A1 ARG 52 HA 0.01 0.01 0.51 -0.75 4.34 4.12 1xt8A1 ARG 52 HB2 0.06 0.08 0.14 -0.04 1.90 2.14 1xt8A1 ARG 52 HB3 -0.23 0.07 0.14 -0.04 1.80 1.74 1xt8A1 ARG 52 HG2 -0.82 -0.04 -0.01 -0.04 1.67 0.76 1xt8A1 ARG 52 HG3 -0.33 -0.02 -0.10 -0.04 1.67 1.19 1xt8A1 ARG 52 HD2 -0.04 -0.05 0.11 -0.04 3.22 3.20 1xt8A1 ARG 52 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1xt8A1 ILE 53 H -0.01 0.64 -0.14 -0.55 8.25 8.19 1xt8A1 ILE 53 HA 0.02 0.00 0.43 -0.75 4.18 3.88 1xt8A1 ILE 53 HB 0.03 0.17 0.13 -0.04 1.89 2.18 1xt8A1 ILE 53 HG12 0.03 -0.05 -0.02 -0.04 1.49 1.41 1xt8A1 ILE 53 HG13 -0.04 0.10 -0.01 -0.04 1.21 1.21 1xt8A1 ILE 53 HG23 0.10 -0.02 -0.16 -0.04 0.93 0.81 1xt8A1 ILE 53 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.71 1xt8A1 ALA 54 H 0.04 0.53 -0.11 -0.55 8.40 8.31 1xt8A1 ALA 54 HA 0.12 0.02 0.37 -0.75 4.34 4.10 1xt8A1 ALA 54 HB3 0.10 0.04 -0.11 -0.04 1.41 1.39 1xt8A1 LYS 55 H 0.04 0.51 -0.40 -0.55 8.42 8.01 1xt8A1 LYS 55 HA 0.06 -0.23 0.20 -0.75 4.32 3.60 1xt8A1 LYS 55 HB2 0.04 0.00 0.02 -0.04 1.87 1.90 1xt8A1 LYS 55 HB3 0.01 0.19 0.15 -0.04 1.79 2.11 1xt8A1 LYS 55 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 1xt8A1 LYS 55 HG3 0.01 0.04 -0.19 -0.04 1.46 1.28 1xt8A1 LYS 55 HD2 0.03 -0.03 -0.18 -0.04 1.69 1.48 1xt8A1 LYS 55 HD3 0.04 -0.15 -0.24 -0.04 1.68 1.29 1xt8A1 LYS 55 HE2 0.03 0.09 -0.07 -0.04 2.99 3.00 1xt8A1 LYS 55 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.87 1xt8A1 GLU 56 H 0.01 0.52 -0.18 -0.55 8.60 8.40 1xt8A1 GLU 56 HA 0.00 0.02 0.34 -0.75 4.29 3.90 1xt8A1 GLU 56 HB2 -0.06 0.02 0.11 -0.04 2.09 2.12 1xt8A1 GLU 56 HB3 0.14 0.09 0.09 -0.04 1.99 2.27 1xt8A1 GLU 56 HG2 -0.37 -0.06 -0.03 -0.04 2.34 1.83 1xt8A1 GLU 56 HG3 0.10 0.02 -0.10 -0.04 2.34 2.32 1xt8A1 LEU 57 H -0.08 0.42 -0.19 -0.55 8.37 7.98 1xt8A1 LEU 57 HA -0.31 0.02 0.54 -0.75 4.35 3.84 1xt8A1 LEU 57 HB2 -0.82 0.06 0.08 -0.04 1.64 0.91 1xt8A1 LEU 57 HB3 -1.74 0.01 -0.08 -0.04 1.64 -0.22 1xt8A1 LEU 57 HG -0.22 0.03 -0.03 -0.04 1.64 1.37 1xt8A1 LEU 57 HD13 -0.22 -0.02 -0.15 -0.04 0.93 0.49 1xt8A1 LEU 57 HD23 -0.91 -0.02 -0.05 -0.04 0.89 -0.12 1xt8A1 PHE 58 H -0.06 0.44 -0.13 -0.55 8.34 8.04 1xt8A1 PHE 58 HA -0.01 0.21 0.80 -0.75 4.62 4.86 1xt8A1 PHE 58 HB2 -0.02 0.08 0.07 -0.04 3.15 3.24 1xt8A1 PHE 58 HB3 -0.02 -0.01 0.12 -0.04 3.06 3.11 1xt8A1 PHE 58 HD2 -0.04 0.03 -0.03 -0.04 7.28 7.21 1xt8A1 PHE 58 HE2 -0.06 0.02 -0.13 -0.04 7.38 7.16 1xt8A1 PHE 58 HZ -0.08 0.17 -0.36 -0.04 7.32 7.01 1xt8A1 GLY 59 H 0.05 0.52 0.02 -0.55 8.43 8.48 1xt8A1 GLY 59 HA2 0.04 0.06 0.36 -0.51 4.01 3.96 1xt8A1 GLY 59 HA3 0.05 0.04 0.50 -0.51 4.01 4.09 1xt8A1 ASP 60 H 0.11 0.22 -0.28 -0.55 8.40 7.90 1xt8A1 ASP 60 HA 0.05 0.07 0.74 -0.75 4.63 4.73 1xt8A1 ASP 60 HB2 0.05 0.20 -0.36 -0.04 2.71 2.56 1xt8A1 ASP 60 HB3 0.07 0.04 -0.06 -0.04 2.70 2.71 1xt8A1 GLU 61 H 0.05 0.21 0.08 -0.55 8.60 8.39 1xt8A1 GLU 61 HA 0.06 0.15 0.19 -0.75 4.29 3.94 1xt8A1 GLU 61 HB2 0.07 0.02 0.05 -0.04 2.09 2.19 1xt8A1 GLU 61 HB3 0.06 0.00 0.06 -0.04 1.99 2.06 1xt8A1 GLU 61 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.31 1xt8A1 GLU 61 HG3 0.07 0.02 -0.25 -0.04 2.34 2.14 1xt8A1 ASN 62 H 0.03 0.05 -0.46 -0.55 8.53 7.61 1xt8A1 ASN 62 HA 0.03 0.16 0.78 -0.75 4.76 4.98 1xt8A1 ASN 62 HB2 0.01 0.03 -0.02 -0.04 2.88 2.86 1xt8A1 ASN 62 HB3 0.01 0.05 0.15 -0.04 2.79 2.96 1xt8A1 ASN 62 HD21 0.03 0.00 -0.01 -0.04 7.03 7.00 1xt8A1 ASN 62 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 1xt8A1 LYS 63 H 0.02 0.44 -0.33 -0.55 8.42 8.00 1xt8A1 LYS 63 HA -0.13 0.18 0.76 -0.75 4.32 4.38 1xt8A1 LYS 63 HB2 0.02 0.06 0.14 -0.04 1.87 2.04 1xt8A1 LYS 63 HB3 -0.50 0.16 0.29 -0.04 1.79 1.70 1xt8A1 LYS 63 HG2 -0.05 -0.18 -0.12 -0.04 1.46 1.08 1xt8A1 LYS 63 HG3 -0.14 0.07 0.04 -0.04 1.46 1.40 1xt8A1 LYS 63 HD2 -0.25 0.16 0.06 -0.04 1.69 1.63 1xt8A1 LYS 63 HD3 -0.12 -0.01 -0.06 -0.04 1.68 1.46 1xt8A1 LYS 63 HE2 -0.09 0.04 0.01 -0.04 2.99 2.90 1xt8A1 LYS 63 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 1xt8A1 VAL 64 H -0.11 0.16 -0.65 -0.55 8.24 7.09 1xt8A1 VAL 64 HA -0.15 0.20 0.76 -0.75 4.13 4.18 1xt8A1 VAL 64 HB -1.00 -0.09 -0.19 -0.04 2.12 0.80 1xt8A1 VAL 64 HG13 -0.32 -0.01 -0.06 -0.04 0.97 0.54 1xt8A1 VAL 64 HG23 -0.16 -0.03 -0.06 -0.04 0.95 0.66 1xt8A1 GLN 65 H -0.16 0.50 0.08 -0.55 8.47 8.34 1xt8A1 GLN 65 HA -0.10 0.17 0.74 -0.75 4.36 4.42 1xt8A1 GLN 65 HB2 -0.08 0.05 0.00 -0.04 2.15 2.08 1xt8A1 GLN 65 HB3 -0.07 -0.08 0.08 -0.04 2.02 1.91 1xt8A1 GLN 65 HG2 -0.00 -0.04 -0.32 -0.04 2.40 2.00 1xt8A1 GLN 65 HG3 -0.01 0.03 -0.03 -0.04 2.39 2.35 1xt8A1 GLN 65 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.88 1xt8A1 GLN 65 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.62 1xt8A1 PHE 66 H 0.03 0.21 -0.03 -0.55 8.34 8.00 1xt8A1 PHE 66 HA 0.02 0.20 0.68 -0.75 4.62 4.76 1xt8A1 PHE 66 HB2 0.01 0.01 0.13 -0.04 3.15 3.26 1xt8A1 PHE 66 HB3 0.02 -0.03 -0.09 -0.04 3.06 2.91 1xt8A1 PHE 66 HD2 0.02 0.05 -0.03 -0.04 7.28 7.27 1xt8A1 PHE 66 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 1xt8A1 PHE 66 HZ 0.02 0.04 -0.04 -0.04 7.32 7.31 1xt8A1 VAL 67 H 0.13 0.55 0.21 -0.55 8.24 8.58 1xt8A1 VAL 67 HA 0.11 0.14 0.83 -0.75 4.13 4.46 1xt8A1 VAL 67 HB 0.14 -0.13 -0.07 -0.04 2.12 2.02 1xt8A1 VAL 67 HG13 0.21 0.05 -0.13 -0.04 0.97 1.05 1xt8A1 VAL 67 HG23 0.04 0.08 -0.12 -0.04 0.95 0.91 1xt8A1 LEU 68 H 0.11 0.18 0.08 -0.55 8.37 8.19 1xt8A1 LEU 68 HA 0.04 0.19 0.54 -0.75 4.35 4.37 1xt8A1 LEU 68 HB2 0.07 0.02 0.06 -0.04 1.64 1.75 1xt8A1 LEU 68 HB3 0.05 -0.11 -0.02 -0.04 1.64 1.52 1xt8A1 LEU 68 HG 0.07 0.08 -0.03 -0.04 1.64 1.72 1xt8A1 LEU 68 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1xt8A1 LEU 68 HD23 0.05 -0.03 -0.27 -0.04 0.89 0.60 1xt8A1 VAL 69 H -0.11 0.50 0.30 -0.55 8.24 8.38 1xt8A1 VAL 69 HA -0.32 0.12 0.66 -0.75 4.13 3.83 1xt8A1 VAL 69 HB -0.52 0.14 -0.36 -0.04 2.12 1.34 1xt8A1 VAL 69 HG13 -0.39 -0.00 -0.24 -0.04 0.97 0.29 1xt8A1 VAL 69 HG23 -1.16 0.05 -0.18 -0.04 0.95 -0.38 1xt8A1 GLU 70 H -0.24 0.17 0.10 -0.55 8.60 8.08 1xt8A1 GLU 70 HA 0.12 0.13 0.87 -0.75 4.29 4.67 1xt8A1 GLU 70 HB2 0.06 0.11 0.20 -0.04 2.09 2.42 1xt8A1 GLU 70 HB3 0.05 0.00 0.08 -0.04 1.99 2.08 1xt8A1 GLU 70 HG2 -0.09 -0.13 0.00 -0.04 2.34 2.08 1xt8A1 GLU 70 HG3 0.00 0.08 0.01 -0.04 2.34 2.39 1xt8A1 ALA 71 H 0.25 0.19 0.18 -0.55 8.40 8.47 1xt8A1 ALA 71 HA 0.11 0.07 0.21 -0.75 4.34 3.97 1xt8A1 ALA 71 HB3 0.21 0.08 -0.05 -0.04 1.41 1.60 1xt8A1 ALA 72 H 0.02 0.13 -0.17 -0.55 8.40 7.83 1xt8A1 ALA 72 HA 0.03 0.10 0.50 -0.75 4.34 4.22 1xt8A1 ALA 72 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 1xt8A1 ASN 73 H -0.14 0.43 -0.31 -0.55 8.53 7.96 1xt8A1 ASN 73 HA -0.02 0.19 0.64 -0.75 4.76 4.81 1xt8A1 ASN 73 HB2 -0.40 -0.01 0.03 -0.04 2.88 2.45 1xt8A1 ASN 73 HB3 -0.05 0.02 0.09 -0.04 2.79 2.81 1xt8A1 ASN 73 HD21 0.02 0.04 -0.05 -0.04 7.03 7.00 1xt8A1 ASN 73 HD22 -0.07 -0.06 -0.00 -0.04 7.74 7.57 1xt8A1 ARG 74 H -0.21 0.32 -0.22 -0.55 8.46 7.80 1xt8A1 ARG 74 HA -0.36 0.06 0.28 -0.75 4.34 3.57 1xt8A1 ARG 74 HB2 -0.59 0.04 0.08 -0.04 1.90 1.39 1xt8A1 ARG 74 HB3 -0.88 -0.00 -0.06 -0.04 1.80 0.81 1xt8A1 ARG 74 HG2 -0.54 -0.06 -0.15 -0.04 1.67 0.88 1xt8A1 ARG 74 HG3 -0.40 0.11 -0.14 -0.04 1.67 1.20 1xt8A1 ARG 74 HD2 -0.87 -0.01 -0.08 -0.04 3.22 2.23 1xt8A1 ARG 74 HD3 -0.55 -0.03 -0.15 -0.04 3.22 2.45 1xt8A1 VAL 75 H -0.07 0.18 -0.07 -0.55 8.24 7.74 1xt8A1 VAL 75 HA 0.02 0.08 0.36 -0.75 4.13 3.83 1xt8A1 VAL 75 HB 0.07 0.01 0.06 -0.04 2.12 2.22 1xt8A1 VAL 75 HG13 0.06 0.03 -0.14 -0.04 0.97 0.87 1xt8A1 VAL 75 HG23 0.23 0.01 0.02 -0.04 0.95 1.16 1xt8A1 GLU 76 H 0.04 0.10 -0.32 -0.55 8.60 7.88 1xt8A1 GLU 76 HA 0.06 0.07 0.37 -0.75 4.29 4.03 1xt8A1 GLU 76 HB2 0.12 -0.00 0.05 -0.04 2.09 2.21 1xt8A1 GLU 76 HB3 0.11 0.05 -0.04 -0.04 1.99 2.07 1xt8A1 GLU 76 HG2 0.05 -0.03 0.01 -0.04 2.34 2.33 1xt8A1 GLU 76 HG3 0.06 0.03 0.00 -0.04 2.34 2.39 1xt8A1 PHE 77 H 0.27 0.51 -0.24 -0.55 8.34 8.33 1xt8A1 PHE 77 HA -0.03 0.04 0.54 -0.75 4.62 4.41 1xt8A1 PHE 77 HB2 -0.09 0.14 0.13 -0.04 3.15 3.28 1xt8A1 PHE 77 HB3 -0.06 -0.07 -0.10 -0.04 3.06 2.78 1xt8A1 PHE 77 HD2 -0.04 -0.03 -0.12 -0.04 7.28 7.05 1xt8A1 PHE 77 HE2 -0.02 0.05 -0.06 -0.04 7.38 7.31 1xt8A1 PHE 77 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.27 1xt8A1 LEU 78 H 0.07 0.39 -0.24 -0.55 8.37 8.04 1xt8A1 LEU 78 HA 0.02 0.18 0.66 -0.75 4.35 4.46 1xt8A1 LEU 78 HB2 0.01 0.12 0.11 -0.04 1.64 1.84 1xt8A1 LEU 78 HB3 0.00 -0.08 -0.11 -0.04 1.64 1.41 1xt8A1 LEU 78 HG -0.00 -0.01 -0.19 -0.04 1.64 1.39 1xt8A1 LEU 78 HD13 -0.02 -0.01 -0.36 -0.04 0.93 0.50 1xt8A1 LEU 78 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.60 1xt8A1 LYS 79 H 0.03 0.57 0.12 -0.55 8.42 8.59 1xt8A1 LYS 79 HA 0.00 0.04 0.52 -0.75 4.32 4.13 1xt8A1 LYS 79 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 1xt8A1 LYS 79 HB3 0.01 0.01 0.02 -0.04 1.79 1.78 1xt8A1 LYS 79 HG2 0.01 0.04 0.10 -0.04 1.46 1.57 1xt8A1 LYS 79 HG3 0.02 0.05 0.04 -0.04 1.46 1.54 1xt8A1 LYS 79 HD2 0.03 -0.10 -0.12 -0.04 1.69 1.46 1xt8A1 LYS 79 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1xt8A1 LYS 79 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 1xt8A1 LYS 79 HE3 0.02 0.05 0.03 -0.04 2.99 3.06 1xt8A1 SER 80 H 0.00 0.44 -0.27 -0.55 8.46 8.08 1xt8A1 SER 80 HA -0.03 0.14 0.61 -0.75 4.49 4.47 1xt8A1 SER 80 HB2 -0.06 -0.04 0.13 -0.04 3.95 3.94 1xt8A1 SER 80 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.92 1xt8A1 ASN 81 H -0.03 0.28 -0.55 -0.55 8.53 7.69 1xt8A1 ASN 81 HA -0.03 0.10 0.29 -0.75 4.76 4.37 1xt8A1 ASN 81 HB2 -0.04 0.17 0.07 -0.04 2.88 3.03 1xt8A1 ASN 81 HB3 -0.03 -0.07 0.15 -0.04 2.79 2.80 1xt8A1 ASN 81 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.89 1xt8A1 ASN 81 HD22 -0.03 0.05 -0.19 -0.04 7.74 7.53 1xt8A1 LYS 82 H -0.11 0.21 -0.20 -0.55 8.42 7.76 1xt8A1 LYS 82 HA -0.14 0.12 0.59 -0.75 4.32 4.14 1xt8A1 LYS 82 HB2 -0.45 -0.04 0.08 -0.04 1.87 1.41 1xt8A1 LYS 82 HB3 -0.45 -0.06 0.00 -0.04 1.79 1.24 1xt8A1 LYS 82 HG2 -0.29 0.04 -0.03 -0.04 1.46 1.14 1xt8A1 LYS 82 HG3 -0.29 0.05 -0.10 -0.04 1.46 1.08 1xt8A1 LYS 82 HD2 -1.30 -0.06 -0.03 -0.04 1.69 0.26 1xt8A1 LYS 82 HD3 -1.08 -0.03 -0.03 -0.04 1.68 0.51 1xt8A1 LYS 82 HE2 -0.35 -0.06 -0.03 -0.04 2.99 2.50 1xt8A1 LYS 82 HE3 -0.27 0.03 -0.03 -0.04 2.99 2.69 1xt8A1 VAL 83 H -0.01 0.39 -0.08 -0.55 8.24 7.99 1xt8A1 VAL 83 HA 0.01 0.17 0.64 -0.75 4.13 4.19 1xt8A1 VAL 83 HB 0.04 0.02 -0.15 -0.04 2.12 1.99 1xt8A1 VAL 83 HG13 0.16 -0.02 -0.32 -0.04 0.97 0.75 1xt8A1 VAL 83 HG23 0.07 -0.02 -0.50 -0.04 0.95 0.45 1xt8A1 ASP 84 H 0.00 0.46 0.26 -0.55 8.40 8.58 1xt8A1 ASP 84 HA -0.00 0.11 0.67 -0.75 4.63 4.64 1xt8A1 ASP 84 HB2 0.00 0.08 0.21 -0.04 2.71 2.96 1xt8A1 ASP 84 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.69 1xt8A1 ILE 85 H 0.02 0.46 0.31 -0.55 8.25 8.49 1xt8A1 ILE 85 HA 0.03 0.30 0.95 -0.75 4.18 4.69 1xt8A1 ILE 85 HB 0.04 -0.06 -0.02 -0.04 1.89 1.80 1xt8A1 ILE 85 HG12 0.04 0.05 -0.14 -0.04 1.49 1.39 1xt8A1 ILE 85 HG13 0.02 -0.10 -0.47 -0.04 1.21 0.61 1xt8A1 ILE 85 HG23 0.07 0.00 -0.22 -0.04 0.93 0.74 1xt8A1 ILE 85 HD13 0.04 0.00 -0.13 -0.04 0.88 0.75 1xt8A1 ILE 86 H 0.03 0.63 0.25 -0.55 8.25 8.61 1xt8A1 ILE 86 HA -0.03 0.09 0.95 -0.75 4.18 4.44 1xt8A1 ILE 86 HB -0.01 0.03 0.16 -0.04 1.89 2.03 1xt8A1 ILE 86 HG12 -0.05 0.03 -0.19 -0.04 1.49 1.24 1xt8A1 ILE 86 HG13 -0.24 0.01 -0.16 -0.04 1.21 0.78 1xt8A1 ILE 86 HG23 -0.40 -0.02 -0.15 -0.04 0.93 0.32 1xt8A1 ILE 86 HD13 -0.15 0.00 -0.03 -0.04 0.88 0.65 1xt8A1 LEU 87 H 0.05 0.70 0.09 -0.55 8.37 8.66 1xt8A1 LEU 87 HA 0.23 0.14 0.49 -0.75 4.35 4.45 1xt8A1 LEU 87 HB2 0.14 0.07 0.00 -0.04 1.64 1.80 1xt8A1 LEU 87 HB3 0.18 -0.06 0.17 -0.04 1.64 1.89 1xt8A1 LEU 87 HG 0.11 -0.01 -0.29 -0.04 1.64 1.41 1xt8A1 LEU 87 HD13 0.05 0.03 -0.10 -0.04 0.93 0.87 1xt8A1 LEU 87 HD23 0.10 0.01 -0.01 -0.04 0.89 0.96 1xt8A1 ALA 88 H -0.07 0.14 -0.22 -0.55 8.40 7.70 1xt8A1 ALA 88 HA -0.08 -0.06 0.72 -0.75 4.34 4.17 1xt8A1 ALA 88 HB3 -0.87 0.02 -0.16 -0.04 1.41 0.35 1xt8A1 ASN 89 H 0.33 0.32 -0.18 -0.55 8.53 8.45 1xt8A1 ASN 89 HA 0.23 0.02 0.15 -0.75 4.76 4.41 1xt8A1 ASN 89 HB2 0.38 -0.04 0.04 -0.04 2.88 3.22 1xt8A1 ASN 89 HB3 0.28 -0.01 0.10 -0.04 2.79 3.11 1xt8A1 ASN 89 HD21 -0.32 0.05 -0.07 -0.04 7.03 6.66 1xt8A1 ASN 89 HD22 0.21 0.02 -0.03 -0.04 7.74 7.89 1xt8A1 PHE 90 H 0.32 0.14 -0.21 -0.55 8.34 8.03 1xt8A1 PHE 90 HA 0.14 0.07 0.48 -0.75 4.62 4.56 1xt8A1 PHE 90 HB2 0.11 -0.07 -0.23 -0.04 3.15 2.91 1xt8A1 PHE 90 HB3 0.21 0.22 0.03 -0.04 3.06 3.49 1xt8A1 PHE 90 HD2 0.11 0.00 -0.06 -0.04 7.28 7.29 1xt8A1 PHE 90 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.24 1xt8A1 PHE 90 HZ 0.06 -0.04 -0.05 -0.04 7.32 7.25 1xt8A1 THR 91 H 0.15 0.10 0.20 -0.55 8.28 8.19 1xt8A1 THR 91 HA -0.14 0.20 0.64 -0.75 4.39 4.33 1xt8A1 THR 91 HB -0.04 -0.09 0.09 -0.04 4.32 4.23 1xt8A1 THR 91 HG23 -0.13 0.04 -0.15 -0.04 1.22 0.94 1xt8A1 GLN 92 H -0.37 0.62 0.37 -0.55 8.47 8.54 1xt8A1 GLN 92 HA -1.55 0.03 0.62 -0.75 4.36 2.70 1xt8A1 GLN 92 HB2 -0.85 0.05 0.05 -0.04 2.15 1.36 1xt8A1 GLN 92 HB3 -0.43 -0.00 0.18 -0.04 2.02 1.73 1xt8A1 GLN 92 HG2 -0.42 -0.06 -0.28 -0.04 2.40 1.60 1xt8A1 GLN 92 HG3 -1.06 -0.01 -0.06 -0.04 2.39 1.23 1xt8A1 GLN 92 HE21 -0.10 0.07 -0.08 -0.04 6.97 6.82 1xt8A1 GLN 92 HE22 -0.42 -0.01 -0.07 -0.04 7.69 7.15 1xt8A1 THR 93 H -0.36 0.21 0.23 -0.55 8.28 7.81 1xt8A1 THR 93 HA -0.14 0.27 0.68 -0.75 4.39 4.45 1xt8A1 THR 93 HB -0.04 0.02 0.13 -0.04 4.32 4.39 1xt8A1 THR 93 HG23 -0.08 0.06 -0.19 -0.04 1.22 0.96 1xt8A1 PRO 94 HA -0.01 0.13 0.50 -0.51 4.44 4.55 1xt8A1 PRO 94 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1xt8A1 PRO 94 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 1xt8A1 PRO 94 HG2 -0.03 0.07 0.08 -0.04 2.03 2.12 1xt8A1 PRO 94 HG3 -0.04 0.10 0.07 -0.04 2.03 2.12 1xt8A1 PRO 94 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 1xt8A1 PRO 94 HD3 -0.08 0.20 0.13 -0.04 3.65 3.86 1xt8A1 GLN 95 H 0.00 0.08 -0.25 -0.55 8.47 7.76 1xt8A1 GLN 95 HA 0.03 0.15 0.30 -0.75 4.36 4.08 1xt8A1 GLN 95 HB2 0.03 -0.05 0.04 -0.04 2.15 2.14 1xt8A1 GLN 95 HB3 0.03 0.07 0.01 -0.04 2.02 2.10 1xt8A1 GLN 95 HG2 0.01 0.07 0.00 -0.04 2.40 2.44 1xt8A1 GLN 95 HG3 0.01 0.03 -0.01 -0.04 2.39 2.37 1xt8A1 GLN 95 HE21 0.00 0.01 0.02 -0.04 6.97 6.95 1xt8A1 GLN 95 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 1xt8A1 ARG 96 H 0.06 0.04 -0.10 -0.55 8.46 7.91 1xt8A1 ARG 96 HA 0.12 0.08 0.51 -0.75 4.34 4.30 1xt8A1 ARG 96 HB2 0.21 -0.01 0.16 -0.04 1.90 2.22 1xt8A1 ARG 96 HB3 0.21 0.00 0.05 -0.04 1.80 2.02 1xt8A1 ARG 96 HG2 0.20 0.00 0.04 -0.04 1.67 1.87 1xt8A1 ARG 96 HG3 0.09 -0.09 0.04 -0.04 1.67 1.67 1xt8A1 ARG 96 HD2 -0.06 0.03 0.06 -0.04 3.22 3.21 1xt8A1 ARG 96 HD3 -0.24 0.04 0.03 -0.04 3.22 3.01 1xt8A1 ALA 97 H 0.15 0.33 -0.35 -0.55 8.40 7.99 1xt8A1 ALA 97 HA 0.22 0.22 0.52 -0.75 4.34 4.55 1xt8A1 ALA 97 HB3 0.15 0.01 0.11 -0.04 1.41 1.63 1xt8A1 GLU 98 H 0.06 0.32 -0.23 -0.55 8.60 8.21 1xt8A1 GLU 98 HA 0.04 0.05 0.65 -0.75 4.29 4.27 1xt8A1 GLU 98 HB2 0.04 0.18 0.13 -0.04 2.09 2.40 1xt8A1 GLU 98 HB3 0.03 -0.04 0.07 -0.04 1.99 2.01 1xt8A1 GLU 98 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 1xt8A1 GLU 98 HG3 0.03 0.07 0.07 -0.04 2.34 2.46 1xt8A1 GLN 99 H 0.05 0.31 -0.45 -0.55 8.47 7.83 1xt8A1 GLN 99 HA 0.03 0.15 0.68 -0.75 4.36 4.46 1xt8A1 GLN 99 HB2 0.06 0.10 0.16 -0.04 2.15 2.43 1xt8A1 GLN 99 HB3 0.04 -0.10 0.01 -0.04 2.02 1.93 1xt8A1 GLN 99 HG2 0.04 -0.01 -0.19 -0.04 2.40 2.20 1xt8A1 GLN 99 HG3 0.06 -0.06 -0.01 -0.04 2.39 2.33 1xt8A1 GLN 99 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1xt8A1 GLN 99 HE22 0.03 0.08 -0.17 -0.04 7.69 7.59 1xt8A1 VAL 100 H -0.01 0.53 0.29 -0.55 8.24 8.50 1xt8A1 VAL 100 HA -0.04 0.03 0.76 -0.75 4.13 4.13 1xt8A1 VAL 100 HB -0.13 0.16 -0.01 -0.04 2.12 2.11 1xt8A1 VAL 100 HG13 0.01 -0.04 -0.17 -0.04 0.97 0.73 1xt8A1 VAL 100 HG23 -0.35 0.00 -0.21 -0.04 0.95 0.36 1xt8A1 ASP 101 H -0.07 0.53 0.02 -0.55 8.40 8.33 1xt8A1 ASP 101 HA 0.01 0.19 0.83 -0.75 4.63 4.90 1xt8A1 ASP 101 HB2 -0.01 0.05 -0.01 -0.04 2.71 2.70 1xt8A1 ASP 101 HB3 0.02 0.05 -0.09 -0.04 2.70 2.64 1xt8A1 PHE 102 H 0.20 0.17 0.13 -0.55 8.34 8.29 1xt8A1 PHE 102 HA 0.06 0.13 0.84 -0.75 4.62 4.89 1xt8A1 PHE 102 HB2 -0.01 -0.06 0.10 -0.04 3.15 3.13 1xt8A1 PHE 102 HB3 -0.00 0.20 -0.03 -0.04 3.06 3.20 1xt8A1 PHE 102 HD2 -0.03 0.12 -0.15 -0.04 7.28 7.19 1xt8A1 PHE 102 HE2 -0.39 -0.03 -0.31 -0.04 7.38 6.61 1xt8A1 PHE 102 HZ -0.74 -0.01 -0.09 -0.04 7.32 6.44 1xt8A1 CYS 103 H 0.20 0.58 0.11 -0.55 8.50 8.84 1xt8A1 CYS 103 HA 0.11 0.11 0.69 -0.75 4.58 4.72 1xt8A1 CYS 103 HB2 0.15 0.05 0.00 -0.04 2.97 3.13 1xt8A1 CYS 103 HB3 0.10 -0.10 0.10 -0.04 2.97 3.02 1xt8A1 SER 104 H 0.09 0.03 0.08 -0.55 8.46 8.11 1xt8A1 SER 104 HA 0.06 0.12 0.43 -0.75 4.49 4.34 1xt8A1 SER 104 HB2 0.07 -0.06 0.10 -0.04 3.95 4.02 1xt8A1 SER 104 HB3 0.05 0.11 0.02 -0.04 3.93 4.07 1xt8A1 PRO 105 HA 0.03 0.08 0.54 -0.51 4.44 4.59 1xt8A1 PRO 105 HB2 -0.08 0.02 0.00 -0.04 2.28 2.18 1xt8A1 PRO 105 HB3 -0.07 -0.02 -0.00 -0.04 2.02 1.88 1xt8A1 PRO 105 HG2 -0.02 0.05 0.01 -0.04 2.03 2.02 1xt8A1 PRO 105 HG3 -0.04 0.03 0.02 -0.04 2.03 2.00 1xt8A1 PRO 105 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 1xt8A1 PRO 105 HD3 0.01 0.15 0.17 -0.04 3.65 3.93 1xt8A1 TYR 106 H -0.25 0.40 0.36 -0.55 8.29 8.25 1xt8A1 TYR 106 HA -0.40 0.26 0.82 -0.75 4.56 4.48 1xt8A1 TYR 106 HB2 -1.17 -0.05 0.19 -0.04 3.06 1.99 1xt8A1 TYR 106 HB3 -0.47 0.06 -0.08 -0.04 2.98 2.45 1xt8A1 TYR 106 HD2 -0.01 0.07 -0.07 -0.04 7.15 7.09 1xt8A1 TYR 106 HE2 0.15 -0.05 -0.25 -0.04 6.85 6.66 1xt8A1 MET 107 H -0.35 0.28 0.30 -0.55 8.47 8.15 1xt8A1 MET 107 HA -0.05 0.11 0.10 -0.75 4.52 3.93 1xt8A1 MET 107 HB2 -0.03 0.22 0.27 -0.04 2.15 2.58 1xt8A1 MET 107 HB3 0.17 0.08 0.26 -0.04 2.03 2.51 1xt8A1 MET 107 HG2 -0.22 -0.10 -0.15 -0.04 2.63 2.12 1xt8A1 MET 107 HG3 -0.20 -0.09 -0.15 -0.04 2.56 2.09 1xt8A1 MET 107 HE3 -0.19 0.02 -0.02 -0.04 2.10 1.86 1xt8A1 LYS 108 H -0.05 0.75 0.23 -0.55 8.42 8.79 1xt8A1 LYS 108 HA -0.09 0.22 0.96 -0.75 4.32 4.66 1xt8A1 LYS 108 HB2 -0.04 0.15 0.07 -0.04 1.87 2.00 1xt8A1 LYS 108 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.74 1xt8A1 LYS 108 HG2 -0.05 -0.01 -0.12 -0.04 1.46 1.24 1xt8A1 LYS 108 HG3 -0.05 -0.03 -0.38 -0.04 1.46 0.96 1xt8A1 LYS 108 HD2 -0.03 0.14 -0.27 -0.04 1.69 1.49 1xt8A1 LYS 108 HD3 -0.03 -0.07 -0.07 -0.04 1.68 1.47 1xt8A1 LYS 108 HE2 -0.02 -0.10 -0.08 -0.04 2.99 2.74 1xt8A1 LYS 108 HE3 -0.03 0.16 -0.23 -0.04 2.99 2.84 1xt8A1 VAL 109 H -0.08 0.62 0.17 -0.55 8.24 8.40 1xt8A1 VAL 109 HA -0.08 0.07 0.75 -0.75 4.13 4.12 1xt8A1 VAL 109 HB -0.13 0.07 -0.48 -0.04 2.12 1.53 1xt8A1 VAL 109 HG13 -0.10 -0.01 -0.38 -0.04 0.97 0.43 1xt8A1 VAL 109 HG23 -0.10 0.01 0.08 -0.04 0.95 0.89 1xt8A1 ALA 110 H -0.09 0.12 0.29 -0.55 8.40 8.18 1xt8A1 ALA 110 HA -0.08 0.26 0.64 -0.75 4.34 4.40 1xt8A1 ALA 110 HB3 -0.06 0.04 0.03 -0.04 1.41 1.38 1xt8A1 LEU 111 H -0.13 0.78 0.37 -0.55 8.37 8.84 1xt8A1 LEU 111 HA -0.07 0.05 1.15 -0.75 4.35 4.72 1xt8A1 LEU 111 HB2 -0.24 0.07 0.05 -0.04 1.64 1.48 1xt8A1 LEU 111 HB3 -0.07 0.06 0.12 -0.04 1.64 1.70 1xt8A1 LEU 111 HG -0.15 -0.01 -0.13 -0.04 1.64 1.31 1xt8A1 LEU 111 HD13 -0.41 0.02 -0.15 -0.04 0.93 0.35 1xt8A1 LEU 111 HD23 -0.02 -0.05 -0.23 -0.04 0.89 0.55 1xt8A1 GLY 112 H -0.03 0.75 0.38 -0.55 8.43 8.98 1xt8A1 GLY 112 HA2 -0.01 0.08 0.24 -0.51 4.01 3.80 1xt8A1 GLY 112 HA3 -0.05 0.11 0.36 -0.51 4.01 3.91 1xt8A1 VAL 113 H 0.04 0.61 0.24 -0.55 8.24 8.59 1xt8A1 VAL 113 HA 0.00 0.29 0.94 -0.75 4.13 4.62 1xt8A1 VAL 113 HB 0.05 -0.11 0.03 -0.04 2.12 2.06 1xt8A1 VAL 113 HG13 -0.02 0.02 -0.23 -0.04 0.97 0.70 1xt8A1 VAL 113 HG23 0.10 -0.02 -0.24 -0.04 0.95 0.74 1xt8A1 ALA 114 H -0.00 0.60 0.32 -0.55 8.40 8.78 1xt8A1 ALA 114 HA 0.15 0.20 1.09 -0.75 4.34 5.03 1xt8A1 ALA 114 HB3 0.15 -0.01 0.05 -0.04 1.41 1.55 1xt8A1 VAL 115 H 0.23 0.80 0.41 -0.55 8.24 9.12 1xt8A1 VAL 115 HA 0.17 0.17 0.88 -0.75 4.13 4.60 1xt8A1 VAL 115 HB 0.09 0.08 0.16 -0.04 2.12 2.41 1xt8A1 VAL 115 HG13 0.06 -0.04 -0.26 -0.04 0.97 0.69 1xt8A1 VAL 115 HG23 0.10 0.04 -0.18 -0.04 0.95 0.87 1xt8A1 PRO 116 HA -0.17 0.17 0.69 -0.51 4.44 4.61 1xt8A1 PRO 116 HB2 -0.01 -0.10 0.03 -0.04 2.28 2.15 1xt8A1 PRO 116 HB3 -0.12 0.09 0.17 -0.04 2.02 2.12 1xt8A1 PRO 116 HG2 0.09 0.04 0.13 -0.04 2.03 2.24 1xt8A1 PRO 116 HG3 0.26 0.10 0.10 -0.04 2.03 2.44 1xt8A1 PRO 116 HD2 0.11 0.08 0.30 -0.04 3.68 4.13 1xt8A1 PRO 116 HD3 0.21 0.18 0.19 -0.04 3.65 4.18 1xt8A1 LYS 117 H -0.25 0.83 0.34 -0.55 8.42 8.77 1xt8A1 LYS 117 HA -0.01 0.04 0.26 -0.75 4.32 3.86 1xt8A1 LYS 117 HB2 -0.16 0.16 0.18 -0.04 1.87 2.01 1xt8A1 LYS 117 HB3 -0.07 -0.04 -0.03 -0.04 1.79 1.60 1xt8A1 LYS 117 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 1xt8A1 LYS 117 HG3 -0.04 0.10 -0.08 -0.04 1.46 1.39 1xt8A1 LYS 117 HD2 -0.05 -0.02 0.06 -0.04 1.69 1.64 1xt8A1 LYS 117 HD3 -0.09 0.03 0.22 -0.04 1.68 1.80 1xt8A1 LYS 117 HE2 -0.09 -0.02 0.06 -0.04 2.99 2.90 1xt8A1 LYS 117 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1xt8A1 ASP 118 H -0.05 0.04 -0.33 -0.55 8.40 7.50 1xt8A1 ASP 118 HA -0.01 0.16 0.47 -0.75 4.63 4.49 1xt8A1 ASP 118 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.78 1xt8A1 ASP 118 HB3 -0.03 -0.02 0.03 -0.04 2.70 2.64 1xt8A1 SER 119 H 0.02 0.64 -0.45 -0.55 8.46 8.13 1xt8A1 SER 119 HA 0.02 0.02 0.48 -0.75 4.49 4.26 1xt8A1 SER 119 HB2 0.05 0.03 0.12 -0.04 3.95 4.11 1xt8A1 SER 119 HB3 0.05 0.09 0.02 -0.04 3.93 4.05 1xt8A1 ASN 120 H 0.02 0.12 0.14 -0.55 8.53 8.26 1xt8A1 ASN 120 HA 0.02 0.24 0.72 -0.75 4.76 4.99 1xt8A1 ASN 120 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 1xt8A1 ASN 120 HB3 0.01 -0.04 0.18 -0.04 2.79 2.90 1xt8A1 ASN 120 HD21 0.01 0.00 -0.11 -0.04 7.03 6.89 1xt8A1 ASN 120 HD22 0.01 0.05 -0.01 -0.04 7.74 7.76 1xt8A1 ILE 121 H 0.03 0.12 -0.17 -0.55 8.25 7.67 1xt8A1 ILE 121 HA 0.02 0.04 0.65 -0.75 4.18 4.13 1xt8A1 ILE 121 HB 0.03 0.03 0.08 -0.04 1.89 1.99 1xt8A1 ILE 121 HG12 0.01 0.09 -0.08 -0.04 1.49 1.47 1xt8A1 ILE 121 HG13 0.02 -0.11 0.01 -0.04 1.21 1.08 1xt8A1 ILE 121 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.61 1xt8A1 ILE 121 HD13 0.01 0.03 -0.08 -0.04 0.88 0.80 1xt8A1 THR 122 H 0.02 0.14 0.17 -0.55 8.28 8.06 1xt8A1 THR 122 HA 0.04 0.41 0.83 -0.75 4.39 4.91 1xt8A1 THR 122 HB 0.03 -0.00 0.18 -0.04 4.32 4.48 1xt8A1 THR 122 HG23 0.03 0.03 -0.23 -0.04 1.22 1.01 1xt8A1 SER 123 H 0.02 0.16 0.07 -0.55 8.46 8.17 1xt8A1 SER 123 HA 0.02 0.19 0.55 -0.75 4.49 4.50 1xt8A1 SER 123 HB2 0.01 0.00 0.16 -0.04 3.95 4.08 1xt8A1 SER 123 HB3 0.02 0.18 -0.26 -0.04 3.93 3.82 1xt8A1 VAL 124 H -0.01 0.22 0.11 -0.55 8.24 8.01 1xt8A1 VAL 124 HA -0.02 0.12 0.34 -0.75 4.13 3.82 1xt8A1 VAL 124 HB -0.19 0.01 0.05 -0.04 2.12 1.95 1xt8A1 VAL 124 HG13 -0.89 0.03 -0.08 -0.04 0.97 -0.01 1xt8A1 VAL 124 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1xt8A1 GLU 125 H -0.02 0.06 -0.17 -0.55 8.60 7.92 1xt8A1 GLU 125 HA -0.01 0.13 0.44 -0.75 4.29 4.09 1xt8A1 GLU 125 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1xt8A1 GLU 125 HB3 0.01 -0.03 0.02 -0.04 1.99 1.94 1xt8A1 GLU 125 HG2 0.01 0.02 -0.04 -0.04 2.34 2.30 1xt8A1 GLU 125 HG3 0.01 0.02 -0.14 -0.04 2.34 2.19 1xt8A1 ASP 126 H -0.00 0.09 -0.41 -0.55 8.40 7.53 1xt8A1 ASP 126 HA 0.00 0.09 0.32 -0.75 4.63 4.29 1xt8A1 ASP 126 HB2 0.01 0.07 0.12 -0.04 2.71 2.86 1xt8A1 ASP 126 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 1xt8A1 LEU 127 H -0.02 0.32 -0.62 -0.55 8.37 7.50 1xt8A1 LEU 127 HA -0.02 0.10 0.58 -0.75 4.35 4.26 1xt8A1 LEU 127 HB2 -0.02 0.14 0.03 -0.04 1.64 1.75 1xt8A1 LEU 127 HB3 -0.05 0.01 0.03 -0.04 1.64 1.58 1xt8A1 LEU 127 HG -0.01 0.00 -0.18 -0.04 1.64 1.41 1xt8A1 LEU 127 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.69 1xt8A1 LEU 127 HD23 -0.05 0.01 -0.19 -0.04 0.89 0.62 1xt8A1 LYS 128 H -0.00 0.38 -0.33 -0.55 8.42 7.92 1xt8A1 LYS 128 HA 0.02 0.02 0.19 -0.75 4.32 3.80 1xt8A1 LYS 128 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 1xt8A1 LYS 128 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 1xt8A1 LYS 128 HG2 0.02 -0.04 0.08 -0.04 1.46 1.48 1xt8A1 LYS 128 HG3 0.01 0.15 0.17 -0.04 1.46 1.75 1xt8A1 LYS 128 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1xt8A1 LYS 128 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 1xt8A1 LYS 128 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1xt8A1 LYS 128 HE3 0.04 -0.01 0.00 -0.04 2.99 2.99 1xt8A1 ASP 129 H 0.00 0.10 -0.18 -0.55 8.40 7.78 1xt8A1 ASP 129 HA 0.00 0.22 0.76 -0.75 4.63 4.86 1xt8A1 ASP 129 HB2 0.00 -0.02 0.09 -0.04 2.71 2.75 1xt8A1 ASP 129 HB3 0.00 0.00 0.18 -0.04 2.70 2.85 1xt8A1 LYS 130 H -0.01 0.54 -0.44 -0.55 8.42 7.96 1xt8A1 LYS 130 HA -0.01 0.11 0.77 -0.75 4.32 4.44 1xt8A1 LYS 130 HB2 -0.03 0.09 -0.03 -0.04 1.87 1.86 1xt8A1 LYS 130 HB3 -0.02 -0.05 -0.00 -0.04 1.79 1.67 1xt8A1 LYS 130 HG2 -0.01 -0.14 -0.26 -0.04 1.46 1.01 1xt8A1 LYS 130 HG3 -0.01 0.04 0.00 -0.04 1.46 1.46 1xt8A1 LYS 130 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.61 1xt8A1 LYS 130 HD3 -0.00 0.08 -0.08 -0.04 1.68 1.64 1xt8A1 LYS 130 HE2 0.00 0.09 -0.01 -0.04 2.99 3.03 1xt8A1 LYS 130 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 1xt8A1 THR 131 H -0.02 0.10 0.17 -0.55 8.28 7.98 1xt8A1 THR 131 HA -0.04 0.32 0.86 -0.75 4.39 4.78 1xt8A1 THR 131 HB -0.01 -0.13 0.20 -0.04 4.32 4.34 1xt8A1 THR 131 HG23 -0.03 0.02 -0.24 -0.04 1.22 0.93 1xt8A1 LEU 132 H -0.09 0.73 0.27 -0.55 8.37 8.73 1xt8A1 LEU 132 HA -0.13 0.13 0.78 -0.75 4.35 4.37 1xt8A1 LEU 132 HB2 -0.22 0.00 -0.15 -0.04 1.64 1.24 1xt8A1 LEU 132 HB3 -0.21 0.18 0.05 -0.04 1.64 1.62 1xt8A1 LEU 132 HG -0.37 -0.03 -0.35 -0.04 1.64 0.85 1xt8A1 LEU 132 HD13 -0.31 -0.00 -0.23 -0.04 0.93 0.34 1xt8A1 LEU 132 HD23 -1.16 -0.00 -0.14 -0.04 0.89 -0.45 1xt8A1 LEU 133 H -0.14 0.69 0.43 -0.55 8.37 8.80 1xt8A1 LEU 133 HA -0.03 0.22 0.84 -0.75 4.35 4.62 1xt8A1 LEU 133 HB2 -0.19 -0.08 0.15 -0.04 1.64 1.48 1xt8A1 LEU 133 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 1xt8A1 LEU 133 HG -0.06 0.07 -0.03 -0.04 1.64 1.57 1xt8A1 LEU 133 HD13 -0.13 -0.02 -0.26 -0.04 0.93 0.48 1xt8A1 LEU 133 HD23 0.09 0.01 -0.31 -0.04 0.89 0.64 1xt8A1 LEU 134 H -0.03 0.66 0.43 -0.55 8.37 8.88 1xt8A1 LEU 134 HA -0.18 0.19 0.95 -0.75 4.35 4.54 1xt8A1 LEU 134 HB2 -0.09 -0.02 -0.08 -0.04 1.64 1.41 1xt8A1 LEU 134 HB3 -0.10 -0.08 -0.07 -0.04 1.64 1.36 1xt8A1 LEU 134 HG -0.16 0.03 -0.68 -0.04 1.64 0.79 1xt8A1 LEU 134 HD13 -0.05 -0.00 -0.15 -0.04 0.93 0.69 1xt8A1 LEU 134 HD23 -0.13 0.00 -0.22 -0.04 0.89 0.50 1xt8A1 ASN 135 H -0.27 0.18 0.18 -0.55 8.53 8.08 1xt8A1 ASN 135 HA -0.02 0.24 0.83 -0.75 4.76 5.05 1xt8A1 ASN 135 HB2 -0.14 0.01 0.08 -0.04 2.88 2.79 1xt8A1 ASN 135 HB3 -0.34 -0.11 0.17 -0.04 2.79 2.47 1xt8A1 ASN 135 HD21 0.06 0.09 -0.12 -0.04 7.03 7.03 1xt8A1 ASN 135 HD22 0.02 0.35 -0.08 -0.04 7.74 8.00 1xt8A1 LYS 136 H -0.01 0.85 0.21 -0.55 8.42 8.93 1xt8A1 LYS 136 HA -0.03 0.01 0.31 -0.75 4.32 3.86 1xt8A1 LYS 136 HB2 -0.03 0.01 -0.16 -0.04 1.87 1.65 1xt8A1 LYS 136 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.69 1xt8A1 LYS 136 HG2 -0.00 0.00 -0.09 -0.04 1.46 1.33 1xt8A1 LYS 136 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.38 1xt8A1 LYS 136 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.54 1xt8A1 LYS 136 HD3 -0.02 0.07 -0.06 -0.04 1.68 1.62 1xt8A1 LYS 136 HE2 -0.07 0.02 -0.23 -0.04 2.99 2.67 1xt8A1 LYS 136 HE3 -0.02 -0.12 -0.23 -0.04 2.99 2.58 1xt8A1 GLY 137 H 0.01 0.17 0.16 -0.55 8.43 8.21 1xt8A1 GLY 137 HA2 0.04 0.07 0.28 -0.51 4.01 3.90 1xt8A1 GLY 137 HA3 0.04 0.05 0.32 -0.51 4.01 3.91 1xt8A1 THR 138 H -0.01 0.31 -0.18 -0.55 8.28 7.85 1xt8A1 THR 138 HA 0.10 0.18 0.57 -0.75 4.39 4.49 1xt8A1 THR 138 HB -0.09 -0.13 0.20 -0.04 4.32 4.26 1xt8A1 THR 138 HG23 -0.13 0.04 -0.03 -0.04 1.22 1.05 1xt8A1 THR 139 H 0.07 0.17 0.17 -0.55 8.28 8.14 1xt8A1 THR 139 HA 0.06 0.15 0.53 -0.75 4.39 4.37 1xt8A1 THR 139 HB 0.01 0.06 -0.06 -0.04 4.32 4.29 1xt8A1 THR 139 HG23 0.02 0.03 0.01 -0.04 1.22 1.25 1xt8A1 ALA 140 H 0.01 0.04 -0.13 -0.55 8.40 7.78 1xt8A1 ALA 140 HA 0.15 0.11 0.44 -0.75 4.34 4.29 1xt8A1 ALA 140 HB3 0.02 0.01 -0.13 -0.04 1.41 1.27 1xt8A1 ASP 141 H 0.02 0.04 -0.32 -0.55 8.40 7.59 1xt8A1 ASP 141 HA 0.08 0.11 0.37 -0.75 4.63 4.44 1xt8A1 ASP 141 HB2 -0.02 0.09 0.05 -0.04 2.71 2.79 1xt8A1 ASP 141 HB3 0.02 0.17 0.11 -0.04 2.70 2.97 1xt8A1 ALA 142 H 0.07 0.37 -0.14 -0.55 8.40 8.15 1xt8A1 ALA 142 HA 0.04 0.05 0.34 -0.75 4.34 4.02 1xt8A1 ALA 142 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1xt8A1 TYR 143 H 0.19 0.47 -0.34 -0.55 8.29 8.06 1xt8A1 TYR 143 HA -0.07 0.01 0.31 -0.75 4.56 4.07 1xt8A1 TYR 143 HB2 -0.05 0.03 0.08 -0.04 3.06 3.07 1xt8A1 TYR 143 HB3 -0.06 0.06 0.12 -0.04 2.98 3.06 1xt8A1 TYR 143 HD2 -0.58 0.02 -0.13 -0.04 7.15 6.42 1xt8A1 TYR 143 HE2 -0.22 -0.00 -0.07 -0.04 6.85 6.52 1xt8A1 PHE 144 H 0.34 0.50 -0.13 -0.55 8.34 8.50 1xt8A1 PHE 144 HA 0.15 0.01 0.54 -0.75 4.62 4.56 1xt8A1 PHE 144 HB2 0.07 0.04 0.06 -0.04 3.15 3.28 1xt8A1 PHE 144 HB3 0.08 0.15 -0.10 -0.04 3.06 3.15 1xt8A1 PHE 144 HD2 0.11 0.19 -0.01 -0.04 7.28 7.52 1xt8A1 PHE 144 HE2 -0.03 -0.05 -0.08 -0.04 7.38 7.18 1xt8A1 PHE 144 HZ 0.02 -0.05 -0.14 -0.04 7.32 7.11 1xt8A1 THR 145 H 0.15 0.50 -0.07 -0.55 8.28 8.31 1xt8A1 THR 145 HA 0.06 0.10 0.30 -0.75 4.39 4.10 1xt8A1 THR 145 HB 0.03 -0.01 0.07 -0.04 4.32 4.38 1xt8A1 THR 145 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1xt8A1 GLN 146 H -0.05 0.43 -0.32 -0.55 8.47 7.98 1xt8A1 GLN 146 HA -0.07 0.07 0.41 -0.75 4.36 4.01 1xt8A1 GLN 146 HB2 -0.14 0.03 0.10 -0.04 2.15 2.09 1xt8A1 GLN 146 HB3 -0.11 -0.06 -0.01 -0.04 2.02 1.81 1xt8A1 GLN 146 HG2 -0.03 -0.04 -0.04 -0.04 2.40 2.25 1xt8A1 GLN 146 HG3 -0.02 0.19 0.11 -0.04 2.39 2.62 1xt8A1 GLN 146 HE21 -0.00 -0.08 -0.03 -0.04 6.97 6.82 1xt8A1 GLN 146 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.61 1xt8A1 ASN 147 H -0.31 0.41 -0.08 -0.55 8.53 8.00 1xt8A1 ASN 147 HA -0.41 0.10 0.58 -0.75 4.76 4.27 1xt8A1 ASN 147 HB2 -0.89 0.14 0.13 -0.04 2.88 2.22 1xt8A1 ASN 147 HB3 -1.02 -0.08 0.05 -0.04 2.79 1.69 1xt8A1 ASN 147 HD21 -0.37 -0.11 0.02 -0.04 7.03 6.53 1xt8A1 ASN 147 HD22 -0.89 0.39 0.20 -0.04 7.74 7.40 1xt8A1 TYR 148 H -0.09 0.53 -0.10 -0.55 8.29 8.09 1xt8A1 TYR 148 HA -0.02 0.11 0.76 -0.75 4.56 4.66 1xt8A1 TYR 148 HB2 0.18 -0.01 0.16 -0.04 3.06 3.35 1xt8A1 TYR 148 HB3 0.09 -0.04 0.11 -0.04 2.98 3.10 1xt8A1 TYR 148 HD2 -0.22 0.01 -0.05 -0.04 7.15 6.85 1xt8A1 TYR 148 HE2 -0.17 -0.04 -0.07 -0.04 6.85 6.52 1xt8A1 PRO 149 HA 0.04 0.12 0.34 -0.51 4.44 4.42 1xt8A1 PRO 149 HB2 -0.00 -0.06 -0.02 -0.04 2.28 2.16 1xt8A1 PRO 149 HB3 -0.02 0.21 0.13 -0.04 2.02 2.31 1xt8A1 PRO 149 HG2 -0.01 -0.06 -0.01 -0.04 2.03 1.91 1xt8A1 PRO 149 HG3 -0.04 0.05 0.01 -0.04 2.03 2.00 1xt8A1 PRO 149 HD2 -0.04 0.06 -0.05 -0.04 3.68 3.61 1xt8A1 PRO 149 HD3 -0.10 0.23 -0.46 -0.04 3.65 3.28 1xt8A1 ASN 150 H 0.06 0.04 -0.34 -0.55 8.53 7.74 1xt8A1 ASN 150 HA 0.02 0.15 0.61 -0.75 4.76 4.79 1xt8A1 ASN 150 HB2 0.05 -0.02 0.01 -0.04 2.88 2.88 1xt8A1 ASN 150 HB3 0.03 0.00 0.09 -0.04 2.79 2.87 1xt8A1 ASN 150 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 1xt8A1 ASN 150 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 1xt8A1 ILE 151 H 0.11 0.26 -0.29 -0.55 8.25 7.78 1xt8A1 ILE 151 HA 0.03 0.19 0.67 -0.75 4.18 4.32 1xt8A1 ILE 151 HB 0.14 0.07 0.07 -0.04 1.89 2.13 1xt8A1 ILE 151 HG12 0.05 0.14 -0.09 -0.04 1.49 1.55 1xt8A1 ILE 151 HG13 0.15 -0.12 -0.02 -0.04 1.21 1.18 1xt8A1 ILE 151 HG23 -0.05 0.04 -0.13 -0.04 0.93 0.76 1xt8A1 ILE 151 HD13 0.09 -0.04 -0.06 -0.04 0.88 0.83 1xt8A1 LYS 152 H -0.00 0.24 0.26 -0.55 8.42 8.36 1xt8A1 LYS 152 HA -0.01 0.03 0.38 -0.75 4.32 3.96 1xt8A1 LYS 152 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 1xt8A1 LYS 152 HB3 -0.02 0.05 0.15 -0.04 1.79 1.92 1xt8A1 LYS 152 HG2 -0.03 0.02 -0.11 -0.04 1.46 1.30 1xt8A1 LYS 152 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 1xt8A1 LYS 152 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1xt8A1 LYS 152 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 1xt8A1 LYS 152 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.85 1xt8A1 LYS 152 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xt8A1 THR 153 H -0.04 0.18 0.25 -0.55 8.28 8.12 1xt8A1 THR 153 HA -0.08 0.23 1.07 -0.75 4.39 4.85 1xt8A1 THR 153 HB -0.09 -0.08 -0.01 -0.04 4.32 4.09 1xt8A1 THR 153 HG23 -0.09 0.03 -0.24 -0.04 1.22 0.88 1xt8A1 LEU 154 H -0.09 0.52 0.25 -0.55 8.37 8.50 1xt8A1 LEU 154 HA -0.20 0.13 0.69 -0.75 4.35 4.21 1xt8A1 LEU 154 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 1xt8A1 LEU 154 HB3 -0.29 -0.01 0.00 -0.04 1.64 1.30 1xt8A1 LEU 154 HG -0.04 -0.03 -0.28 -0.04 1.64 1.25 1xt8A1 LEU 154 HD13 0.04 0.01 -0.06 -0.04 0.93 0.89 1xt8A1 LEU 154 HD23 -0.07 0.06 0.09 -0.04 0.89 0.92 1xt8A1 LYS 155 H -0.36 0.24 0.11 -0.55 8.42 7.85 1xt8A1 LYS 155 HA -0.20 0.30 0.95 -0.75 4.32 4.62 1xt8A1 LYS 155 HB2 -0.16 0.03 0.06 -0.04 1.87 1.76 1xt8A1 LYS 155 HB3 -0.11 -0.09 -0.06 -0.04 1.79 1.49 1xt8A1 LYS 155 HG2 -0.10 -0.00 -0.20 -0.04 1.46 1.12 1xt8A1 LYS 155 HG3 -0.12 0.03 -0.28 -0.04 1.46 1.05 1xt8A1 LYS 155 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.56 1xt8A1 LYS 155 HD3 -0.04 -0.13 -0.09 -0.04 1.68 1.38 1xt8A1 LYS 155 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1xt8A1 LYS 155 HE3 -0.04 0.09 -0.09 -0.04 2.99 2.92 1xt8A1 TYR 156 H 0.02 0.62 0.46 -0.55 8.29 8.84 1xt8A1 TYR 156 HA -0.03 0.23 0.98 -0.75 4.56 4.98 1xt8A1 TYR 156 HB2 -0.08 0.02 0.00 -0.04 3.06 2.97 1xt8A1 TYR 156 HB3 -0.04 -0.11 0.06 -0.04 2.98 2.85 1xt8A1 TYR 156 HD2 -0.08 0.00 -0.07 -0.04 7.15 6.96 1xt8A1 TYR 156 HE2 -0.08 0.03 -0.09 -0.04 6.85 6.67 1xt8A1 ASP 157 H 0.09 0.22 0.18 -0.55 8.40 8.35 1xt8A1 ASP 157 HA 0.04 0.07 0.45 -0.75 4.63 4.43 1xt8A1 ASP 157 HB2 0.06 -0.02 0.16 -0.04 2.71 2.87 1xt8A1 ASP 157 HB3 0.04 -0.01 0.02 -0.04 2.70 2.71 1xt8A1 GLN 158 H 0.08 0.09 -0.01 -0.55 8.47 8.08 1xt8A1 GLN 158 HA 0.08 0.18 0.87 -0.75 4.36 4.74 1xt8A1 GLN 158 HB2 0.05 -0.11 0.01 -0.04 2.15 2.05 1xt8A1 GLN 158 HB3 0.06 -0.04 0.11 -0.04 2.02 2.12 1xt8A1 GLN 158 HG2 0.06 -0.04 -0.04 -0.04 2.40 2.34 1xt8A1 GLN 158 HG3 0.05 0.11 -0.01 -0.04 2.39 2.50 1xt8A1 GLN 158 HE21 0.05 0.02 -0.08 -0.04 6.97 6.92 1xt8A1 GLN 158 HE22 0.05 0.04 -0.08 -0.04 7.69 7.65 1xt8A1 ASN 159 H 0.07 0.17 0.18 -0.55 8.53 8.41 1xt8A1 ASN 159 HA 0.06 0.09 0.54 -0.75 4.76 4.69 1xt8A1 ASN 159 HB2 0.04 0.05 0.17 -0.04 2.88 3.11 1xt8A1 ASN 159 HB3 0.16 0.13 0.10 -0.04 2.79 3.14 1xt8A1 ASN 159 HD21 -0.52 -0.00 0.03 -0.04 7.03 6.50 1xt8A1 ASN 159 HD22 -0.20 -0.04 -0.10 -0.04 7.74 7.36 1xt8A1 THR 160 H 0.06 0.07 0.02 -0.55 8.28 7.88 1xt8A1 THR 160 HA 0.06 0.15 0.37 -0.75 4.39 4.22 1xt8A1 THR 160 HB 0.03 -0.09 0.05 -0.04 4.32 4.27 1xt8A1 THR 160 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 1xt8A1 GLU 161 H -0.01 -0.03 -0.39 -0.55 8.60 7.63 1xt8A1 GLU 161 HA -0.12 0.14 0.41 -0.75 4.29 3.96 1xt8A1 GLU 161 HB2 -0.01 0.04 0.02 -0.04 2.09 2.09 1xt8A1 GLU 161 HB3 -0.12 0.08 -0.03 -0.04 1.99 1.88 1xt8A1 GLU 161 HG2 0.00 0.12 0.00 -0.04 2.34 2.43 1xt8A1 GLU 161 HG3 0.02 -0.09 0.00 -0.04 2.34 2.22 1xt8A1 THR 162 H -0.15 0.28 -0.27 -0.55 8.28 7.59 1xt8A1 THR 162 HA -0.67 0.08 0.31 -0.75 4.39 3.36 1xt8A1 THR 162 HB -0.43 0.02 0.09 -0.04 4.32 3.96 1xt8A1 THR 162 HG23 -0.28 -0.01 -0.31 -0.04 1.22 0.58 1xt8A1 PHE 163 H -0.18 0.51 0.01 -0.55 8.34 8.13 1xt8A1 PHE 163 HA -0.58 0.05 0.49 -0.75 4.62 3.82 1xt8A1 PHE 163 HB2 -0.28 0.08 0.06 -0.04 3.15 2.96 1xt8A1 PHE 163 HB3 -0.49 0.05 -0.01 -0.04 3.06 2.56 1xt8A1 PHE 163 HD2 -1.58 0.11 -0.01 -0.04 7.28 5.76 1xt8A1 PHE 163 HE2 -0.66 -0.04 -0.05 -0.04 7.38 6.60 1xt8A1 PHE 163 HZ -0.40 -0.06 -0.11 -0.04 7.32 6.70 1xt8A1 ALA 164 H -0.09 0.37 -0.33 -0.55 8.40 7.81 1xt8A1 ALA 164 HA 0.01 0.06 0.47 -0.75 4.34 4.12 1xt8A1 ALA 164 HB3 -0.06 0.03 0.08 -0.04 1.41 1.43 1xt8A1 ALA 165 H -0.33 0.37 -0.38 -0.55 8.40 7.50 1xt8A1 ALA 165 HA -0.12 0.09 0.45 -0.75 4.34 4.01 1xt8A1 ALA 165 HB3 -0.41 0.04 0.04 -0.04 1.41 1.04 1xt8A1 LEU 166 H -0.26 0.29 -0.23 -0.55 8.37 7.62 1xt8A1 LEU 166 HA -0.09 0.05 0.55 -0.75 4.35 4.10 1xt8A1 LEU 166 HB2 -0.39 -0.04 0.01 -0.04 1.64 1.19 1xt8A1 LEU 166 HB3 -0.40 0.13 0.10 -0.04 1.64 1.43 1xt8A1 LEU 166 HG -0.62 0.05 -0.33 -0.04 1.64 0.70 1xt8A1 LEU 166 HD13 0.01 0.00 -0.19 -0.04 0.93 0.71 1xt8A1 LEU 166 HD23 -0.52 -0.02 -0.18 -0.04 0.89 0.13 1xt8A1 MET 167 H -0.05 0.51 -0.08 -0.55 8.47 8.30 1xt8A1 MET 167 HA 0.36 0.06 0.40 -0.75 4.52 4.59 1xt8A1 MET 167 HB2 0.10 0.04 0.12 -0.04 2.15 2.37 1xt8A1 MET 167 HB3 0.18 -0.01 0.03 -0.04 2.03 2.19 1xt8A1 MET 167 HG2 0.32 -0.02 -0.00 -0.04 2.63 2.89 1xt8A1 MET 167 HG3 0.22 0.09 0.04 -0.04 2.56 2.87 1xt8A1 MET 167 HE3 0.14 -0.01 -0.13 -0.04 2.10 2.05 1xt8A1 ASP 168 H 0.02 0.34 -0.39 -0.55 8.40 7.82 1xt8A1 ASP 168 HA 0.06 0.10 0.63 -0.75 4.63 4.67 1xt8A1 ASP 168 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.74 1xt8A1 ASP 168 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 1xt8A1 LYS 169 H 0.10 0.41 -0.63 -0.55 8.42 7.75 1xt8A1 LYS 169 HA 0.09 0.12 0.35 -0.75 4.32 4.13 1xt8A1 LYS 169 HB2 0.05 0.10 0.01 -0.04 1.87 1.99 1xt8A1 LYS 169 HB3 0.06 -0.06 0.15 -0.04 1.79 1.90 1xt8A1 LYS 169 HG2 0.12 0.02 -0.01 -0.04 1.46 1.55 1xt8A1 LYS 169 HG3 0.10 0.05 -0.32 -0.04 1.46 1.25 1xt8A1 LYS 169 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.64 1xt8A1 LYS 169 HD3 0.04 -0.04 0.00 -0.04 1.68 1.64 1xt8A1 LYS 169 HE2 0.03 -0.03 0.01 -0.04 2.99 2.95 1xt8A1 LYS 169 HE3 0.06 0.07 -0.01 -0.04 2.99 3.07 1xt8A1 ARG 170 H 0.02 0.67 -0.02 -0.55 8.46 8.57 1xt8A1 ARG 170 HA 0.03 0.11 0.57 -0.75 4.34 4.30 1xt8A1 ARG 170 HB2 0.00 0.13 0.11 -0.04 1.90 2.09 1xt8A1 ARG 170 HB3 0.07 -0.10 -0.05 -0.04 1.80 1.68 1xt8A1 ARG 170 HG2 0.05 -0.10 -0.00 -0.04 1.67 1.57 1xt8A1 ARG 170 HG3 0.05 -0.02 0.03 -0.04 1.67 1.68 1xt8A1 ARG 170 HD2 0.03 0.17 -0.28 -0.04 3.22 3.09 1xt8A1 ARG 170 HD3 0.01 -0.05 -0.08 -0.04 3.22 3.07 1xt8A1 GLY 171 H 0.01 0.20 -0.05 -0.55 8.43 8.04 1xt8A1 GLY 171 HA2 0.00 0.12 0.47 -0.51 4.01 4.09 1xt8A1 GLY 171 HA3 -0.01 -0.03 0.23 -0.51 4.01 3.69 1xt8A1 ASP 172 H -0.01 0.60 0.34 -0.55 8.40 8.78 1xt8A1 ASP 172 HA 0.04 0.16 0.70 -0.75 4.63 4.77 1xt8A1 ASP 172 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 1xt8A1 ASP 172 HB3 0.01 -0.03 0.13 -0.04 2.70 2.78 1xt8A1 ALA 173 H -0.04 0.30 0.20 -0.55 8.40 8.31 1xt8A1 ALA 173 HA 0.01 0.24 0.71 -0.75 4.34 4.54 1xt8A1 ALA 173 HB3 -0.05 0.00 -0.09 -0.04 1.41 1.23 1xt8A1 LEU 174 H -0.09 0.69 0.32 -0.55 8.37 8.75 1xt8A1 LEU 174 HA -0.21 0.21 0.92 -0.75 4.35 4.51 1xt8A1 LEU 174 HB2 -0.34 0.02 -0.09 -0.04 1.64 1.18 1xt8A1 LEU 174 HB3 -0.34 -0.06 0.08 -0.04 1.64 1.28 1xt8A1 LEU 174 HG -0.42 0.11 -0.12 -0.04 1.64 1.16 1xt8A1 LEU 174 HD13 -1.11 -0.01 -0.24 -0.04 0.93 -0.47 1xt8A1 LEU 174 HD23 -0.48 -0.02 -0.33 -0.04 0.89 0.01 1xt8A1 SER 175 H -0.21 0.46 0.24 -0.55 8.46 8.40 1xt8A1 SER 175 HA -0.04 0.32 1.26 -0.75 4.49 5.28 1xt8A1 SER 175 HB2 -0.16 0.00 0.01 -0.04 3.95 3.76 1xt8A1 SER 175 HB3 -0.13 -0.04 0.04 -0.04 3.93 3.76 1xt8A1 HIS 176 H 0.04 0.70 0.35 -0.55 8.41 8.96 1xt8A1 HIS 176 HA -0.04 -0.07 0.56 -0.75 4.63 4.32 1xt8A1 HIS 176 HB2 -0.17 0.10 -0.45 -0.04 3.26 2.71 1xt8A1 HIS 176 HB3 -0.04 0.11 -0.07 -0.04 3.20 3.17 1xt8A1 HIS 176 HD2 -0.23 0.06 -0.01 -0.04 6.97 6.75 1xt8A1 HIS 176 HE1 -0.09 0.03 0.09 -0.04 7.75 7.73 1xt8A1 ASP 177 H 0.40 0.09 0.20 -0.55 8.40 8.55 1xt8A1 ASP 177 HA -0.02 0.28 0.72 -0.75 4.63 4.86 1xt8A1 ASP 177 HB2 -0.09 -0.03 0.21 -0.04 2.71 2.75 1xt8A1 ASP 177 HB3 -0.09 -0.04 0.10 -0.04 2.70 2.63 1xt8A1 ASN 178 H -0.14 0.55 0.20 -0.55 8.53 8.60 1xt8A1 ASN 178 HA -0.29 0.06 0.32 -0.75 4.76 4.09 1xt8A1 ASN 178 HB2 -0.64 0.14 0.07 -0.04 2.88 2.40 1xt8A1 ASN 178 HB3 -0.19 0.08 -0.49 -0.04 2.79 2.15 1xt8A1 ASN 178 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.88 1xt8A1 ASN 178 HD22 -0.01 0.57 0.27 -0.04 7.74 8.52 1xt8A1 THR 179 H -0.18 0.07 -0.07 -0.55 8.28 7.56 1xt8A1 THR 179 HA -0.03 0.14 0.46 -0.75 4.39 4.21 1xt8A1 THR 179 HB 0.48 0.07 0.01 -0.04 4.32 4.83 1xt8A1 THR 179 HG23 -0.01 0.04 0.10 -0.04 1.22 1.31 1xt8A1 LEU 180 H 0.06 0.03 -0.27 -0.55 8.37 7.64 1xt8A1 LEU 180 HA 0.30 0.12 0.45 -0.75 4.35 4.47 1xt8A1 LEU 180 HB2 0.04 -0.06 0.08 -0.04 1.64 1.65 1xt8A1 LEU 180 HB3 -0.13 0.09 0.10 -0.04 1.64 1.66 1xt8A1 LEU 180 HG -0.05 0.04 -0.34 -0.04 1.64 1.25 1xt8A1 LEU 180 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1xt8A1 LEU 180 HD23 -0.54 -0.03 -0.00 -0.04 0.89 0.27 1xt8A1 LEU 181 H -0.04 0.37 -0.23 -0.55 8.37 7.92 1xt8A1 LEU 181 HA 0.22 0.02 0.33 -0.75 4.35 4.17 1xt8A1 LEU 181 HB2 -0.06 0.07 -0.02 -0.04 1.64 1.58 1xt8A1 LEU 181 HB3 0.14 0.01 -0.08 -0.04 1.64 1.66 1xt8A1 LEU 181 HG 0.03 0.03 -0.17 -0.04 1.64 1.49 1xt8A1 LEU 181 HD13 0.01 -0.04 -0.28 -0.04 0.93 0.57 1xt8A1 LEU 181 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.77 1xt8A1 PHE 182 H -0.07 0.54 -0.20 -0.55 8.34 8.06 1xt8A1 PHE 182 HA 0.16 0.03 0.54 -0.75 4.62 4.60 1xt8A1 PHE 182 HB2 0.26 0.09 0.14 -0.04 3.15 3.60 1xt8A1 PHE 182 HB3 0.18 -0.06 0.01 -0.04 3.06 3.15 1xt8A1 PHE 182 HD2 -0.05 -0.03 -0.02 -0.04 7.28 7.14 1xt8A1 PHE 182 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.23 1xt8A1 PHE 182 HZ -0.01 0.03 -0.05 -0.04 7.32 7.26 1xt8A1 ALA 183 H 0.41 0.35 -0.09 -0.55 8.40 8.52 1xt8A1 ALA 183 HA 0.13 0.34 0.55 -0.75 4.34 4.62 1xt8A1 ALA 183 HB3 -0.13 -0.01 0.14 -0.04 1.41 1.37 1xt8A1 TRP 184 H 0.27 0.49 -0.09 -0.55 7.97 8.09 1xt8A1 TRP 184 HA -0.03 0.03 0.36 -0.75 4.62 4.23 1xt8A1 TRP 184 HB2 -0.33 0.03 0.07 -0.04 3.23 2.96 1xt8A1 TRP 184 HB3 -0.05 -0.01 0.06 -0.04 3.23 3.19 1xt8A1 TRP 184 HD1 -0.61 0.00 -0.02 -0.04 7.22 6.55 1xt8A1 TRP 184 HE1 -0.78 -0.02 -0.06 -0.04 10.20 9.30 1xt8A1 TRP 184 HE3 0.07 0.06 -0.27 -0.04 7.59 7.40 1xt8A1 TRP 184 HZ2 -0.53 0.02 -0.06 -0.04 7.44 6.82 1xt8A1 TRP 184 HZ3 -0.23 0.01 -0.14 -0.04 7.13 6.74 1xt8A1 TRP 184 HH2 -1.11 0.02 -0.11 -0.04 7.19 5.95 1xt8A1 VAL 185 H 0.38 0.57 -0.17 -0.55 8.24 8.47 1xt8A1 VAL 185 HA 0.09 0.08 0.38 -0.75 4.13 3.92 1xt8A1 VAL 185 HB 0.22 0.12 -0.07 -0.04 2.12 2.35 1xt8A1 VAL 185 HG13 0.47 -0.02 -0.17 -0.04 0.97 1.21 1xt8A1 VAL 185 HG23 0.26 0.02 0.02 -0.04 0.95 1.21 1xt8A1 LYS 186 H 0.10 0.37 -0.48 -0.55 8.42 7.85 1xt8A1 LYS 186 HA -0.00 0.01 0.51 -0.75 4.32 4.08 1xt8A1 LYS 186 HB2 0.07 -0.12 0.06 -0.04 1.87 1.84 1xt8A1 LYS 186 HB3 0.04 0.27 0.18 -0.04 1.79 2.24 1xt8A1 LYS 186 HG2 -0.05 0.02 -0.24 -0.04 1.46 1.15 1xt8A1 LYS 186 HG3 -0.03 -0.08 -0.02 -0.04 1.46 1.29 1xt8A1 LYS 186 HD2 0.03 -0.19 -0.31 -0.04 1.69 1.18 1xt8A1 LYS 186 HD3 0.02 0.13 -0.55 -0.04 1.68 1.23 1xt8A1 LYS 186 HE2 -0.04 -0.12 -0.12 -0.04 2.99 2.68 1xt8A1 LYS 186 HE3 -0.03 0.21 -0.32 -0.04 2.99 2.81 1xt8A1 ASP 187 H -0.17 0.37 -0.13 -0.55 8.40 7.93 1xt8A1 ASP 187 HA -0.26 0.10 0.73 -0.75 4.63 4.45 1xt8A1 ASP 187 HB2 -0.37 0.05 0.09 -0.04 2.71 2.44 1xt8A1 ASP 187 HB3 -0.55 -0.09 0.08 -0.04 2.70 2.10 1xt8A1 HIS 188 H -0.31 0.27 -0.47 -0.55 8.41 7.35 1xt8A1 HIS 188 HA -0.29 0.12 0.83 -0.75 4.63 4.54 1xt8A1 HIS 188 HB2 -1.53 0.05 0.10 -0.04 3.26 1.85 1xt8A1 HIS 188 HB3 -0.63 -0.11 0.09 -0.04 3.20 2.50 1xt8A1 HIS 188 HD2 -0.25 -0.02 -0.01 -0.04 6.97 6.65 1xt8A1 HIS 188 HE1 -0.34 -0.07 -0.06 -0.04 7.75 7.24 1xt8A1 PRO 189 HA 0.00 0.31 0.45 -0.51 4.44 4.69 1xt8A1 PRO 189 HB2 -0.04 -0.03 0.10 -0.04 2.28 2.27 1xt8A1 PRO 189 HB3 -0.05 0.07 0.12 -0.04 2.02 2.12 1xt8A1 PRO 189 HG2 -0.07 -0.03 -0.02 -0.04 2.03 1.87 1xt8A1 PRO 189 HG3 -0.08 0.04 0.01 -0.04 2.03 1.96 1xt8A1 PRO 189 HD2 -0.15 0.07 0.06 -0.04 3.68 3.62 1xt8A1 PRO 189 HD3 -0.18 0.22 -0.38 -0.04 3.65 3.27 1xt8A1 ASP 190 H 0.01 0.09 -0.42 -0.55 8.40 7.53 1xt8A1 ASP 190 HA -0.15 0.12 0.78 -0.75 4.63 4.63 1xt8A1 ASP 190 HB2 -0.09 0.01 0.03 -0.04 2.71 2.62 1xt8A1 ASP 190 HB3 -0.45 -0.04 0.15 -0.04 2.70 2.32 1xt8A1 PHE 191 H 0.14 0.46 -0.06 -0.55 8.34 8.32 1xt8A1 PHE 191 HA 0.12 0.03 0.89 -0.75 4.62 4.91 1xt8A1 PHE 191 HB2 0.27 0.13 0.03 -0.04 3.15 3.54 1xt8A1 PHE 191 HB3 0.35 -0.04 -0.01 -0.04 3.06 3.32 1xt8A1 PHE 191 HD2 0.11 0.01 -0.35 -0.04 7.28 7.01 1xt8A1 PHE 191 HE2 0.14 0.03 -0.10 -0.04 7.38 7.40 1xt8A1 PHE 191 HZ 0.13 0.11 -0.10 -0.04 7.32 7.43 1xt8A1 LYS 192 H 0.29 0.77 0.31 -0.55 8.42 9.24 1xt8A1 LYS 192 HA 0.18 0.14 0.71 -0.75 4.32 4.60 1xt8A1 LYS 192 HB2 0.10 -0.05 0.07 -0.04 1.87 1.94 1xt8A1 LYS 192 HB3 0.09 0.06 -0.23 -0.04 1.79 1.67 1xt8A1 LYS 192 HG2 0.11 0.07 -0.30 -0.04 1.46 1.30 1xt8A1 LYS 192 HG3 0.10 -0.03 -0.57 -0.04 1.46 0.92 1xt8A1 LYS 192 HD2 0.05 -0.05 -0.08 -0.04 1.69 1.57 1xt8A1 LYS 192 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 1xt8A1 LYS 192 HE2 0.05 0.02 -0.12 -0.04 2.99 2.90 1xt8A1 LYS 192 HE3 0.05 -0.07 -0.16 -0.04 2.99 2.77 1xt8A1 MET 193 H 0.16 0.17 0.10 -0.55 8.47 8.35 1xt8A1 MET 193 HA 0.17 0.09 0.74 -0.75 4.52 4.76 1xt8A1 MET 193 HB2 0.16 0.01 0.08 -0.04 2.15 2.37 1xt8A1 MET 193 HB3 0.20 -0.04 -0.25 -0.04 2.03 1.89 1xt8A1 MET 193 HG2 0.29 0.02 -0.00 -0.04 2.63 2.90 1xt8A1 MET 193 HG3 0.52 -0.02 -0.04 -0.04 2.56 2.97 1xt8A1 MET 193 HE3 0.08 0.01 -0.11 -0.04 2.10 2.04 1xt8A1 GLY 194 H 0.11 0.35 0.29 -0.55 8.43 8.62 1xt8A1 GLY 194 HA2 0.07 0.16 0.68 -0.51 4.01 4.41 1xt8A1 GLY 194 HA3 0.07 0.03 0.27 -0.51 4.01 3.87 1xt8A1 ILE 195 H 0.07 0.41 0.12 -0.55 8.25 8.31 1xt8A1 ILE 195 HA 0.06 0.23 0.74 -0.75 4.18 4.46 1xt8A1 ILE 195 HB 0.05 -0.16 0.00 -0.04 1.89 1.75 1xt8A1 ILE 195 HG12 0.04 0.33 -0.51 -0.04 1.49 1.31 1xt8A1 ILE 195 HG13 0.05 -0.02 -0.60 -0.04 1.21 0.59 1xt8A1 ILE 195 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 1xt8A1 ILE 195 HD13 0.05 -0.05 -0.35 -0.04 0.88 0.49 1xt8A1 LYS 196 H 0.09 0.24 0.03 -0.55 8.42 8.22 1xt8A1 LYS 196 HA 0.23 0.07 0.41 -0.75 4.32 4.27 1xt8A1 LYS 196 HB2 0.12 0.02 0.05 -0.04 1.87 2.02 1xt8A1 LYS 196 HB3 0.29 -0.00 0.02 -0.04 1.79 2.06 1xt8A1 LYS 196 HG2 0.17 0.00 -0.06 -0.04 1.46 1.54 1xt8A1 LYS 196 HG3 0.10 0.05 -0.02 -0.04 1.46 1.54 1xt8A1 LYS 196 HD2 0.04 0.00 -0.00 -0.04 1.69 1.70 1xt8A1 LYS 196 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 1xt8A1 LYS 196 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1xt8A1 LYS 196 HE3 0.05 0.08 -0.01 -0.04 2.99 3.06 1xt8A1 GLU 197 H 0.05 0.09 -0.12 -0.55 8.60 8.08 1xt8A1 GLU 197 HA -0.01 0.31 0.94 -0.75 4.29 4.78 1xt8A1 GLU 197 HB2 0.08 0.01 -0.31 -0.04 2.09 1.82 1xt8A1 GLU 197 HB3 0.03 -0.01 0.05 -0.04 1.99 2.01 1xt8A1 GLU 197 HG2 -0.02 0.02 -0.32 -0.04 2.34 1.98 1xt8A1 GLU 197 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 1xt8A1 LEU 198 H -0.07 0.82 0.25 -0.55 8.37 8.83 1xt8A1 LEU 198 HA -0.06 0.17 0.89 -0.75 4.35 4.60 1xt8A1 LEU 198 HB2 -0.04 -0.02 -0.32 -0.04 1.64 1.22 1xt8A1 LEU 198 HB3 -0.16 -0.10 -0.20 -0.04 1.64 1.14 1xt8A1 LEU 198 HG -0.38 0.01 -0.14 -0.04 1.64 1.09 1xt8A1 LEU 198 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1xt8A1 LEU 198 HD23 -0.04 -0.00 -0.16 -0.04 0.89 0.64 1xt8A1 GLY 199 H -0.08 0.19 0.15 -0.55 8.43 8.13 1xt8A1 GLY 199 HA2 -0.07 0.05 0.29 -0.51 4.01 3.76 1xt8A1 GLY 199 HA3 -0.28 0.05 0.52 -0.51 4.01 3.78 1xt8A1 ASN 200 H -0.07 0.06 0.18 -0.55 8.53 8.16 1xt8A1 ASN 200 HA -0.03 0.13 0.63 -0.75 4.76 4.74 1xt8A1 ASN 200 HB2 -0.04 -0.06 0.07 -0.04 2.88 2.81 1xt8A1 ASN 200 HB3 -0.04 0.12 -0.04 -0.04 2.79 2.79 1xt8A1 ASN 200 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1xt8A1 ASN 200 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 1xt8A1 LYS 201 H -0.03 0.14 0.15 -0.55 8.42 8.12 1xt8A1 LYS 201 HA -0.05 0.10 0.78 -0.75 4.32 4.40 1xt8A1 LYS 201 HB2 -0.03 -0.03 0.22 -0.04 1.87 1.99 1xt8A1 LYS 201 HB3 -0.04 0.07 0.08 -0.04 1.79 1.86 1xt8A1 LYS 201 HG2 -0.03 -0.00 -0.05 -0.04 1.46 1.34 1xt8A1 LYS 201 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 1xt8A1 LYS 201 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1xt8A1 LYS 201 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.63 1xt8A1 LYS 201 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1xt8A1 LYS 201 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1xt8A1 ASP 202 H -0.07 0.80 0.43 -0.55 8.40 9.01 1xt8A1 ASP 202 HA -0.09 0.14 0.57 -0.75 4.63 4.50 1xt8A1 ASP 202 HB2 -0.09 0.07 0.02 -0.04 2.71 2.68 1xt8A1 ASP 202 HB3 -0.11 -0.06 0.12 -0.04 2.70 2.61 1xt8A1 VAL 203 H -0.15 0.23 0.26 -0.55 8.24 8.04 1xt8A1 VAL 203 HA -0.12 0.19 0.85 -0.75 4.13 4.29 1xt8A1 VAL 203 HB -0.13 0.11 0.14 -0.04 2.12 2.20 1xt8A1 VAL 203 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.72 1xt8A1 VAL 203 HG23 -0.16 -0.03 -0.06 -0.04 0.95 0.66 1xt8A1 ILE 204 H -0.19 0.63 0.20 -0.55 8.25 8.34 1xt8A1 ILE 204 HA -0.14 0.22 0.70 -0.75 4.18 4.21 1xt8A1 ILE 204 HB -0.43 -0.07 0.02 -0.04 1.89 1.37 1xt8A1 ILE 204 HG12 -0.19 0.05 -0.31 -0.04 1.49 1.00 1xt8A1 ILE 204 HG13 -0.23 -0.02 -0.21 -0.04 1.21 0.71 1xt8A1 ILE 204 HG23 -0.23 -0.02 -0.28 -0.04 0.93 0.36 1xt8A1 ILE 204 HD13 -0.08 -0.01 -0.46 -0.04 0.88 0.29 1xt8A1 ALA 205 H 0.05 0.71 0.27 -0.55 8.40 8.89 1xt8A1 ALA 205 HA 0.19 0.06 0.66 -0.75 4.34 4.50 1xt8A1 ALA 205 HB3 0.11 0.05 -0.23 -0.04 1.41 1.30 1xt8A1 PRO 206 HA 0.31 0.27 0.75 -0.51 4.44 5.26 1xt8A1 PRO 206 HB2 0.15 -0.02 -0.08 -0.04 2.28 2.28 1xt8A1 PRO 206 HB3 0.15 0.03 0.05 -0.04 2.02 2.22 1xt8A1 PRO 206 HG2 0.14 0.01 -0.01 -0.04 2.03 2.12 1xt8A1 PRO 206 HG3 0.13 0.02 0.00 -0.04 2.03 2.14 1xt8A1 PRO 206 HD2 0.24 0.09 -0.11 -0.04 3.68 3.86 1xt8A1 PRO 206 HD3 0.45 0.16 0.10 -0.04 3.65 4.33 1xt8A1 ALA 207 H 0.16 0.38 0.31 -0.55 8.40 8.71 1xt8A1 ALA 207 HA -0.09 0.23 0.84 -0.75 4.34 4.57 1xt8A1 ALA 207 HB3 -0.12 -0.01 -0.09 -0.04 1.41 1.15 1xt8A1 VAL 208 H -0.05 0.85 0.30 -0.55 8.24 8.79 1xt8A1 VAL 208 HA 0.00 0.23 0.90 -0.75 4.13 4.52 1xt8A1 VAL 208 HB 0.01 -0.02 0.22 -0.04 2.12 2.28 1xt8A1 VAL 208 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 1xt8A1 VAL 208 HG23 0.01 0.05 -0.04 -0.04 0.95 0.92 1xt8A1 LYS 209 H -0.01 0.22 0.19 -0.55 8.42 8.27 1xt8A1 LYS 209 HA -0.01 0.05 0.41 -0.75 4.32 4.02 1xt8A1 LYS 209 HB2 -0.01 0.12 0.19 -0.04 1.87 2.13 1xt8A1 LYS 209 HB3 -0.01 -0.12 0.05 -0.04 1.79 1.67 1xt8A1 LYS 209 HG2 -0.00 0.11 -0.00 -0.04 1.46 1.52 1xt8A1 LYS 209 HG3 -0.00 -0.00 -0.02 -0.04 1.46 1.40 1xt8A1 LYS 209 HD2 -0.01 0.11 0.10 -0.04 1.69 1.85 1xt8A1 LYS 209 HD3 -0.01 -0.10 0.02 -0.04 1.68 1.55 1xt8A1 LYS 209 HE2 -0.00 -0.03 0.07 -0.04 2.99 2.98 1xt8A1 LYS 209 HE3 -0.00 0.04 0.16 -0.04 2.99 3.15 1xt8A1 LYS 210 H -0.01 0.25 0.23 -0.55 8.42 8.35 1xt8A1 LYS 210 HA -0.00 -0.05 0.38 -0.75 4.32 3.90 1xt8A1 LYS 210 HB2 -0.00 0.25 0.02 -0.04 1.87 2.10 1xt8A1 LYS 210 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 1xt8A1 LYS 210 HG2 0.01 0.06 -0.08 -0.04 1.46 1.41 1xt8A1 LYS 210 HG3 0.01 -0.07 -0.13 -0.04 1.46 1.22 1xt8A1 LYS 210 HD2 0.01 -0.13 -0.30 -0.04 1.69 1.23 1xt8A1 LYS 210 HD3 0.01 0.02 -0.61 -0.04 1.68 1.06 1xt8A1 LYS 210 HE2 0.02 -0.12 -0.07 -0.04 2.99 2.78 1xt8A1 LYS 210 HE3 0.03 0.14 -0.08 -0.04 2.99 3.04 1xt8A1 GLY 211 H 0.01 0.12 0.15 -0.55 8.43 8.16 1xt8A1 GLY 211 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 1xt8A1 GLY 211 HA3 0.00 0.23 0.67 -0.51 4.01 4.40 1xt8A1 ASP 212 H 0.00 0.62 -0.22 -0.55 8.40 8.25 1xt8A1 ASP 212 HA 0.00 0.06 0.76 -0.75 4.63 4.70 1xt8A1 ASP 212 HB2 0.00 0.23 0.19 -0.04 2.71 3.09 1xt8A1 ASP 212 HB3 0.00 -0.19 0.24 -0.04 2.70 2.70 1xt8A1 LYS 213 H 0.01 0.58 -0.19 -0.55 8.42 8.27 1xt8A1 LYS 213 HA 0.02 0.09 0.33 -0.75 4.32 4.01 1xt8A1 LYS 213 HB2 0.01 0.08 0.07 -0.04 1.87 2.00 1xt8A1 LYS 213 HB3 0.01 -0.02 0.14 -0.04 1.79 1.89 1xt8A1 LYS 213 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.20 1xt8A1 LYS 213 HG3 0.02 0.00 0.01 -0.04 1.46 1.46 1xt8A1 LYS 213 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1xt8A1 LYS 213 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1xt8A1 LYS 213 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1xt8A1 LYS 213 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1xt8A1 GLU 214 H 0.01 0.10 -0.03 -0.55 8.60 8.13 1xt8A1 GLU 214 HA 0.03 0.16 0.43 -0.75 4.29 4.16 1xt8A1 GLU 214 HB2 0.00 0.06 0.15 -0.04 2.09 2.27 1xt8A1 GLU 214 HB3 -0.01 -0.20 0.09 -0.04 1.99 1.84 1xt8A1 GLU 214 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.29 1xt8A1 GLU 214 HG3 0.01 0.05 -0.02 -0.04 2.34 2.33 1xt8A1 LEU 215 H 0.01 0.04 -0.22 -0.55 8.37 7.65 1xt8A1 LEU 215 HA 0.00 0.11 0.49 -0.75 4.35 4.20 1xt8A1 LEU 215 HB2 -0.03 -0.11 0.03 -0.04 1.64 1.49 1xt8A1 LEU 215 HB3 0.01 0.12 0.12 -0.04 1.64 1.85 1xt8A1 LEU 215 HG 0.03 0.00 -0.20 -0.04 1.64 1.43 1xt8A1 LEU 215 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.79 1xt8A1 LEU 215 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1xt8A1 LYS 216 H 0.04 0.54 -0.05 -0.55 8.42 8.40 1xt8A1 LYS 216 HA 0.07 0.01 0.33 -0.75 4.32 3.98 1xt8A1 LYS 216 HB2 0.04 0.07 0.03 -0.04 1.87 1.97 1xt8A1 LYS 216 HB3 0.04 0.06 0.08 -0.04 1.79 1.94 1xt8A1 LYS 216 HG2 0.06 -0.11 -0.10 -0.04 1.46 1.27 1xt8A1 LYS 216 HG3 0.06 0.04 -0.29 -0.04 1.46 1.24 1xt8A1 LYS 216 HD2 0.04 -0.05 -0.11 -0.04 1.69 1.54 1xt8A1 LYS 216 HD3 0.04 -0.02 -0.10 -0.04 1.68 1.57 1xt8A1 LYS 216 HE2 0.07 0.14 -0.02 -0.04 2.99 3.14 1xt8A1 LYS 216 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.91 1xt8A1 GLU 217 H 0.06 0.51 -0.20 -0.55 8.60 8.43 1xt8A1 GLU 217 HA 0.04 0.01 0.41 -0.75 4.29 3.99 1xt8A1 GLU 217 HB2 0.05 0.06 0.14 -0.04 2.09 2.30 1xt8A1 GLU 217 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 1xt8A1 GLU 217 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1xt8A1 GLU 217 HG3 0.04 0.10 0.09 -0.04 2.34 2.53 1xt8A1 PHE 218 H 0.18 0.41 -0.21 -0.55 8.34 8.18 1xt8A1 PHE 218 HA -0.02 0.02 0.46 -0.75 4.62 4.32 1xt8A1 PHE 218 HB2 -0.03 0.03 0.16 -0.04 3.15 3.26 1xt8A1 PHE 218 HB3 -0.03 0.15 0.23 -0.04 3.06 3.37 1xt8A1 PHE 218 HD2 -0.05 -0.01 -0.10 -0.04 7.28 7.08 1xt8A1 PHE 218 HE2 -0.10 0.04 -0.07 -0.04 7.38 7.21 1xt8A1 PHE 218 HZ -0.14 0.04 -0.31 -0.04 7.32 6.87 1xt8A1 ILE 219 H 0.19 0.51 -0.16 -0.55 8.25 8.24 1xt8A1 ILE 219 HA -0.04 0.03 0.42 -0.75 4.18 3.84 1xt8A1 ILE 219 HB 0.09 0.08 0.11 -0.04 1.89 2.13 1xt8A1 ILE 219 HG12 0.18 -0.03 -0.03 -0.04 1.49 1.57 1xt8A1 ILE 219 HG13 0.31 0.09 0.03 -0.04 1.21 1.59 1xt8A1 ILE 219 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.85 1xt8A1 ILE 219 HD13 0.09 -0.03 -0.15 -0.04 0.88 0.75 1xt8A1 ASP 220 H 0.03 0.66 -0.00 -0.55 8.40 8.54 1xt8A1 ASP 220 HA 0.03 -0.05 0.54 -0.75 4.63 4.40 1xt8A1 ASP 220 HB2 0.02 0.08 0.21 -0.04 2.71 2.99 1xt8A1 ASP 220 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 1xt8A1 ASN 221 H -0.05 0.67 -0.08 -0.55 8.53 8.53 1xt8A1 ASN 221 HA -0.05 -0.01 0.40 -0.75 4.76 4.34 1xt8A1 ASN 221 HB2 -0.17 0.16 0.15 -0.04 2.88 2.98 1xt8A1 ASN 221 HB3 -0.11 -0.05 0.01 -0.04 2.79 2.61 1xt8A1 ASN 221 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 1xt8A1 ASN 221 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.62 1xt8A1 LEU 222 H -0.25 0.49 -0.17 -0.55 8.37 7.90 1xt8A1 LEU 222 HA -0.22 0.03 0.55 -0.75 4.35 3.96 1xt8A1 LEU 222 HB2 -0.50 0.08 0.11 -0.04 1.64 1.28 1xt8A1 LEU 222 HB3 -0.24 0.07 0.17 -0.04 1.64 1.60 1xt8A1 LEU 222 HG -0.24 -0.06 -0.25 -0.04 1.64 1.06 1xt8A1 LEU 222 HD13 -0.23 -0.01 0.02 -0.04 0.93 0.67 1xt8A1 LEU 222 HD23 -0.16 0.00 -0.11 -0.04 0.89 0.58 1xt8A1 ILE 223 H -0.05 0.65 -0.10 -0.55 8.25 8.20 1xt8A1 ILE 223 HA 0.06 -0.04 0.45 -0.75 4.18 3.90 1xt8A1 ILE 223 HB 0.06 0.15 0.24 -0.04 1.89 2.29 1xt8A1 ILE 223 HG12 0.27 -0.08 0.01 -0.04 1.49 1.65 1xt8A1 ILE 223 HG13 0.04 0.02 0.06 -0.04 1.21 1.29 1xt8A1 ILE 223 HG23 0.18 -0.02 -0.13 -0.04 0.93 0.92 1xt8A1 ILE 223 HD13 0.10 0.02 -0.05 -0.04 0.88 0.90 1xt8A1 ILE 224 H 0.00 0.63 -0.05 -0.55 8.25 8.29 1xt8A1 ILE 224 HA 0.05 -0.05 0.60 -0.75 4.18 4.03 1xt8A1 ILE 224 HB -0.01 0.17 0.19 -0.04 1.89 2.19 1xt8A1 ILE 224 HG12 0.03 -0.01 0.06 -0.04 1.49 1.52 1xt8A1 ILE 224 HG13 0.02 0.02 0.07 -0.04 1.21 1.28 1xt8A1 ILE 224 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1xt8A1 ILE 224 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 1xt8A1 LYS 225 H -0.05 0.50 -0.15 -0.55 8.42 8.17 1xt8A1 LYS 225 HA -0.02 0.04 0.48 -0.75 4.32 4.07 1xt8A1 LYS 225 HB2 -0.06 -0.02 0.10 -0.04 1.87 1.85 1xt8A1 LYS 225 HB3 -0.10 0.14 0.23 -0.04 1.79 2.02 1xt8A1 LYS 225 HG2 -0.11 0.02 -0.14 -0.04 1.46 1.19 1xt8A1 LYS 225 HG3 -0.06 -0.06 -0.10 -0.04 1.46 1.21 1xt8A1 LYS 225 HD2 -0.06 -0.02 -0.00 -0.04 1.69 1.57 1xt8A1 LYS 225 HD3 -0.11 0.01 0.00 -0.04 1.68 1.55 1xt8A1 LYS 225 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 1xt8A1 LYS 225 HE3 -0.07 -0.03 -0.06 -0.04 2.99 2.79 1xt8A1 LEU 226 H -0.09 0.67 -0.03 -0.55 8.37 8.38 1xt8A1 LEU 226 HA -0.09 0.09 0.55 -0.75 4.35 4.14 1xt8A1 LEU 226 HB2 -0.24 0.06 0.15 -0.04 1.64 1.57 1xt8A1 LEU 226 HB3 -0.53 -0.15 0.05 -0.04 1.64 0.97 1xt8A1 LEU 226 HG -0.30 0.28 0.06 -0.04 1.64 1.63 1xt8A1 LEU 226 HD13 -0.89 -0.02 -0.09 -0.04 0.93 -0.11 1xt8A1 LEU 226 HD23 -0.44 -0.00 -0.02 -0.04 0.89 0.38 1xt8A1 GLY 227 H 0.09 0.60 -0.15 -0.55 8.43 8.42 1xt8A1 GLY 227 HA2 0.24 -0.15 0.53 -0.51 4.01 4.11 1xt8A1 GLY 227 HA3 0.18 0.10 0.29 -0.51 4.01 4.06 1xt8A1 GLN 228 H 0.05 0.37 -0.36 -0.55 8.47 7.98 1xt8A1 GLN 228 HA 0.05 0.07 0.61 -0.75 4.36 4.34 1xt8A1 GLN 228 HB2 0.02 0.20 0.12 -0.04 2.15 2.45 1xt8A1 GLN 228 HB3 0.02 -0.04 0.08 -0.04 2.02 2.04 1xt8A1 GLN 228 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 1xt8A1 GLN 228 HG3 0.03 0.07 0.05 -0.04 2.39 2.50 1xt8A1 GLN 228 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.85 1xt8A1 GLN 228 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 1xt8A1 GLU 229 H 0.06 0.29 -0.41 -0.55 8.60 7.99 1xt8A1 GLU 229 HA 0.04 0.22 0.84 -0.75 4.29 4.64 1xt8A1 GLU 229 HB2 0.05 -0.03 0.17 -0.04 2.09 2.24 1xt8A1 GLU 229 HB3 0.03 0.04 0.02 -0.04 1.99 2.03 1xt8A1 GLU 229 HG2 0.03 0.09 0.22 -0.04 2.34 2.64 1xt8A1 GLU 229 HG3 0.11 -0.10 0.01 -0.04 2.34 2.31 1xt8A1 GLN 230 H 0.10 0.31 -0.37 -0.55 8.47 7.97 1xt8A1 GLN 230 HA 0.20 -0.00 0.32 -0.75 4.36 4.13 1xt8A1 GLN 230 HB2 0.07 0.19 0.01 -0.04 2.15 2.37 1xt8A1 GLN 230 HB3 0.11 -0.16 0.20 -0.04 2.02 2.13 1xt8A1 GLN 230 HG2 0.05 0.09 -0.18 -0.04 2.40 2.31 1xt8A1 GLN 230 HG3 0.00 0.02 -0.05 -0.04 2.39 2.31 1xt8A1 GLN 230 HE21 -0.28 0.00 0.01 -0.04 6.97 6.66 1xt8A1 GLN 230 HE22 -0.23 -0.04 0.02 -0.04 7.69 7.40 1xt8A1 PHE 231 H 0.16 0.54 -0.11 -0.55 8.34 8.38 1xt8A1 PHE 231 HA -0.07 0.12 0.27 -0.75 4.62 4.18 1xt8A1 PHE 231 HB2 -0.19 0.10 0.10 -0.04 3.15 3.12 1xt8A1 PHE 231 HB3 -0.47 -0.07 -0.01 -0.04 3.06 2.47 1xt8A1 PHE 231 HD2 -0.95 0.02 -0.14 -0.04 7.28 6.17 1xt8A1 PHE 231 HE2 -0.23 0.00 -0.08 -0.04 7.38 7.03 1xt8A1 PHE 231 HZ -0.12 0.14 -0.29 -0.04 7.32 7.01 1xt8A1 PHE 232 H 0.21 0.09 -0.19 -0.55 8.34 7.89 1xt8A1 PHE 232 HA 0.12 0.10 0.46 -0.75 4.62 4.56 1xt8A1 PHE 232 HB2 0.18 -0.03 0.02 -0.04 3.15 3.28 1xt8A1 PHE 232 HB3 0.30 0.05 0.04 -0.04 3.06 3.41 1xt8A1 PHE 232 HD2 0.15 -0.08 0.10 -0.04 7.28 7.41 1xt8A1 PHE 232 HE2 -0.00 -0.04 0.04 -0.04 7.38 7.34 1xt8A1 PHE 232 HZ -0.05 0.00 -0.00 -0.04 7.32 7.23 1xt8A1 HIS 233 H 0.33 0.10 -0.16 -0.55 8.41 8.13 1xt8A1 HIS 233 HA 0.19 0.03 0.53 -0.75 4.63 4.63 1xt8A1 HIS 233 HB2 0.10 0.12 0.13 -0.04 3.26 3.56 1xt8A1 HIS 233 HB3 0.08 0.03 -0.01 -0.04 3.20 3.26 1xt8A1 HIS 233 HD2 -0.03 -0.03 -0.01 -0.04 6.97 6.85 1xt8A1 HIS 233 HE1 0.05 0.06 -0.06 -0.04 7.75 7.75 1xt8A1 LYS 234 H 0.13 0.62 -0.07 -0.55 8.42 8.55 1xt8A1 LYS 234 HA 0.08 0.02 0.44 -0.75 4.32 4.11 1xt8A1 LYS 234 HB2 -0.11 0.10 0.14 -0.04 1.87 1.96 1xt8A1 LYS 234 HB3 -0.05 -0.03 0.01 -0.04 1.79 1.68 1xt8A1 LYS 234 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 1xt8A1 LYS 234 HG3 0.06 0.02 0.09 -0.04 1.46 1.58 1xt8A1 LYS 234 HD2 0.01 0.05 -0.10 -0.04 1.69 1.61 1xt8A1 LYS 234 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 1xt8A1 LYS 234 HE2 0.04 0.11 0.03 -0.04 2.99 3.13 1xt8A1 LYS 234 HE3 0.03 -0.02 0.01 -0.04 2.99 2.98 1xt8A1 ALA 235 H -0.14 0.61 -0.12 -0.55 8.40 8.20 1xt8A1 ALA 235 HA -0.05 0.00 0.51 -0.75 4.34 4.05 1xt8A1 ALA 235 HB3 -0.12 0.02 0.14 -0.04 1.41 1.40 1xt8A1 TYR 236 H 0.41 0.71 -0.08 -0.55 8.29 8.77 1xt8A1 TYR 236 HA 0.16 -0.05 0.55 -0.75 4.56 4.47 1xt8A1 TYR 236 HB2 0.14 0.05 0.17 -0.04 3.06 3.38 1xt8A1 TYR 236 HB3 0.14 0.21 0.25 -0.04 2.98 3.54 1xt8A1 TYR 236 HD2 0.06 0.05 -0.11 -0.04 7.15 7.10 1xt8A1 TYR 236 HE2 0.14 0.05 -0.07 -0.04 6.85 6.92 1xt8A1 ASP 237 H 0.24 0.58 -0.13 -0.55 8.40 8.54 1xt8A1 ASP 237 HA 0.09 -0.03 0.56 -0.75 4.63 4.50 1xt8A1 ASP 237 HB2 0.09 0.16 0.17 -0.04 2.71 3.09 1xt8A1 ASP 237 HB3 0.07 -0.02 0.00 -0.04 2.70 2.71 1xt8A1 GLU 238 H 0.06 0.51 -0.02 -0.55 8.60 8.59 1xt8A1 GLU 238 HA 0.01 0.08 0.54 -0.75 4.29 4.15 1xt8A1 GLU 238 HB2 0.01 0.04 0.19 -0.04 2.09 2.29 1xt8A1 GLU 238 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1xt8A1 GLU 238 HG2 0.00 -0.03 0.03 -0.04 2.34 2.31 1xt8A1 GLU 238 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 1xt8A1 THR 239 H 0.05 0.42 -0.13 -0.55 8.28 8.07 1xt8A1 THR 239 HA 0.07 0.24 0.89 -0.75 4.39 4.84 1xt8A1 THR 239 HB 0.11 -0.11 0.02 -0.04 4.32 4.30 1xt8A1 THR 239 HG23 0.08 0.01 -0.19 -0.04 1.22 1.08 1xt8A1 LEU 240 H -0.16 0.38 0.12 -0.55 8.37 8.16 1xt8A1 LEU 240 HA -0.28 0.19 1.00 -0.75 4.35 4.50 1xt8A1 LEU 240 HB2 -0.71 0.11 0.19 -0.04 1.64 1.19 1xt8A1 LEU 240 HB3 -0.35 -0.02 -0.05 -0.04 1.64 1.18 1xt8A1 LEU 240 HG -0.06 -0.04 -0.15 -0.04 1.64 1.35 1xt8A1 LEU 240 HD13 -0.28 -0.01 -0.03 -0.04 0.93 0.56 1xt8A1 LEU 240 HD23 -0.36 0.02 -0.11 -0.04 0.89 0.40 1xt8A1 LYS 241 H -0.42 0.57 0.29 -0.55 8.42 8.30 1xt8A1 LYS 241 HA -0.22 0.03 0.33 -0.75 4.32 3.71 1xt8A1 LYS 241 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.82 1xt8A1 LYS 241 HB3 -0.09 0.09 0.18 -0.04 1.79 1.93 1xt8A1 LYS 241 HG2 -0.01 0.04 -0.26 -0.04 1.46 1.19 1xt8A1 LYS 241 HG3 0.10 0.02 -0.01 -0.04 1.46 1.52 1xt8A1 LYS 241 HD2 0.19 -0.06 0.00 -0.04 1.69 1.77 1xt8A1 LYS 241 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 1xt8A1 LYS 241 HE2 0.06 0.03 -0.04 -0.04 2.99 3.00 1xt8A1 LYS 241 HE3 0.14 -0.01 -0.01 -0.04 2.99 3.06 1xt8A1 ALA 242 H -0.27 0.12 -0.22 -0.55 8.40 7.48 1xt8A1 ALA 242 HA -0.20 0.11 0.42 -0.75 4.34 3.91 1xt8A1 ALA 242 HB3 -0.42 0.00 -0.01 -0.04 1.41 0.95 1xt8A1 HIS 243 H -0.47 0.27 -0.54 -0.55 8.41 7.13 1xt8A1 HIS 243 HA -0.22 0.16 0.65 -0.75 4.63 4.46 1xt8A1 HIS 243 HB2 -0.68 0.04 0.08 -0.04 3.26 2.66 1xt8A1 HIS 243 HB3 -0.39 -0.06 0.11 -0.04 3.20 2.82 1xt8A1 HIS 243 HD2 -0.21 0.05 -0.11 -0.04 6.97 6.66 1xt8A1 HIS 243 HE1 -0.10 0.01 -0.06 -0.04 7.75 7.55 1xt8A1 PHE 244 H -0.14 0.38 -0.20 -0.55 8.34 7.84 1xt8A1 PHE 244 HA 0.03 0.12 0.83 -0.75 4.62 4.84 1xt8A1 PHE 244 HB2 0.01 0.10 0.04 -0.04 3.15 3.26 1xt8A1 PHE 244 HB3 0.04 -0.11 0.09 -0.04 3.06 3.04 1xt8A1 PHE 244 HD2 0.05 0.01 -0.12 -0.04 7.28 7.18 1xt8A1 PHE 244 HE2 0.10 0.06 -0.00 -0.04 7.38 7.49 1xt8A1 PHE 244 HZ 0.18 -0.11 -0.07 -0.04 7.32 7.28 1xt8A1 GLY 245 H 0.14 0.03 0.10 -0.55 8.43 8.16 1xt8A1 GLY 245 HA2 0.03 0.19 0.59 -0.51 4.01 4.31 1xt8A1 GLY 245 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 1xt8A1 ASP 246 H 0.01 0.17 0.14 -0.55 8.40 8.17 1xt8A1 ASP 246 HA 0.04 0.19 0.54 -0.75 4.63 4.64 1xt8A1 ASP 246 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 1xt8A1 ASP 246 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 1xt8A1 ASP 247 H -0.02 -0.05 -0.50 -0.55 8.40 7.28 1xt8A1 ASP 247 HA -0.04 0.10 0.46 -0.75 4.63 4.39 1xt8A1 ASP 247 HB2 -0.07 -0.01 0.04 -0.04 2.71 2.63 1xt8A1 ASP 247 HB3 -0.12 -0.03 -0.02 -0.04 2.70 2.49 1xt8A1 VAL 248 H -0.02 0.29 -0.27 -0.55 8.24 7.69 1xt8A1 VAL 248 HA -0.08 0.08 0.56 -0.75 4.13 3.93 1xt8A1 VAL 248 HB -0.23 -0.06 -0.02 -0.04 2.12 1.77 1xt8A1 VAL 248 HG13 0.01 0.05 -0.07 -0.04 0.97 0.92 1xt8A1 VAL 248 HG23 -0.18 0.03 -0.12 -0.04 0.95 0.65 1xt8A1 LYS 249 H -0.04 0.13 0.16 -0.55 8.42 8.11 1xt8A1 LYS 249 HA -0.01 0.20 0.74 -0.75 4.32 4.50 1xt8A1 LYS 249 HB2 -0.04 -0.06 0.09 -0.04 1.87 1.82 1xt8A1 LYS 249 HB3 -0.03 -0.13 0.06 -0.04 1.79 1.64 1xt8A1 LYS 249 HG2 -0.01 0.06 0.02 -0.04 1.46 1.49 1xt8A1 LYS 249 HG3 -0.02 0.11 0.02 -0.04 1.46 1.53 1xt8A1 LYS 249 HD2 -0.02 0.04 0.00 -0.04 1.69 1.67 1xt8A1 LYS 249 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.54 1xt8A1 LYS 249 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1xt8A1 LYS 249 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1xt8A1 ALA 250 H -0.13 0.24 0.13 -0.55 8.40 8.10 1xt8A1 ALA 250 HA -1.26 0.11 0.47 -0.75 4.34 2.89 1xt8A1 ALA 250 HB3 -0.43 0.03 0.10 -0.04 1.41 1.08 1xt8A1 ASP 251 H -0.06 0.09 -0.16 -0.55 8.40 7.73 1xt8A1 ASP 251 HA -0.05 0.15 0.41 -0.75 4.63 4.38 1xt8A1 ASP 251 HB2 -0.00 -0.03 0.01 -0.04 2.71 2.64 1xt8A1 ASP 251 HB3 0.01 0.09 0.01 -0.04 2.70 2.77 1xt8A1 ASP 252 H -0.08 0.24 -0.49 -0.55 8.40 7.52 1xt8A1 ASP 252 HA -0.03 0.13 0.59 -0.75 4.63 4.56 1xt8A1 ASP 252 HB2 -0.05 0.15 0.06 -0.04 2.71 2.82 1xt8A1 ASP 252 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.66 1xt8A1 VAL 253 H -0.10 0.26 -0.29 -0.55 8.24 7.55 1xt8A1 VAL 253 HA -0.01 0.16 0.82 -0.75 4.13 4.34 1xt8A1 VAL 253 HB 0.05 0.06 0.13 -0.04 2.12 2.32 1xt8A1 VAL 253 HG13 0.17 -0.01 -0.07 -0.04 0.97 1.01 1xt8A1 VAL 253 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.79 1xt8A1 VAL 254 H -0.14 0.64 0.23 -0.55 8.24 8.42 1xt8A1 VAL 254 HA 0.06 0.13 0.47 -0.75 4.13 4.03 1xt8A1 VAL 254 HB -0.36 0.04 -0.02 -0.04 2.12 1.74 1xt8A1 VAL 254 HG13 -0.14 -0.03 -0.37 -0.04 0.97 0.40 1xt8A1 VAL 254 HG23 0.05 -0.01 -0.05 -0.04 0.95 0.91 1xt8A1 ILE 255 H -0.03 0.41 -0.04 -0.55 8.25 8.04 1xt8A1 ILE 255 HA -0.00 0.15 0.50 -0.75 4.18 4.07 1xt8A1 ILE 255 HB -0.09 -0.07 -0.26 -0.04 1.89 1.42 1xt8A1 ILE 255 HG12 -0.03 0.08 -0.15 -0.04 1.49 1.34 1xt8A1 ILE 255 HG13 -0.05 -0.08 -0.60 -0.04 1.21 0.44 1xt8A1 ILE 255 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.68 1xt8A1 ILE 255 HD13 -0.07 -0.01 -0.27 -0.04 0.88 0.49 1xt8A1 GLU 256 H 0.09 0.22 0.02 -0.55 8.60 8.39 1xt8A1 GLU 256 HA 0.40 0.05 0.92 -0.75 4.29 4.91 1xt8A1 GLU 256 HB2 0.19 0.06 0.12 -0.04 2.09 2.42 1xt8A1 GLU 256 HB3 0.25 0.06 0.09 -0.04 1.99 2.34 1xt8A1 GLU 256 HG2 0.24 -0.03 -0.23 -0.04 2.34 2.29 1xt8A1 GLU 256 HG3 0.42 0.07 -0.00 -0.04 2.34 2.78 1xt8A1 GLY 257 H 0.35 0.08 0.07 -0.55 8.43 8.39 1xt8A1 GLY 257 HA2 0.14 0.18 -0.00 -0.51 4.01 3.82 1xt8A1 GLY 257 HA3 0.10 0.12 0.37 -0.51 4.01 4.09