============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 1 0.900 8.775 6.938 8.085 -99.200 -91.000 HIS 2 0.900 12.222 1.294 6.434 -99.200 -91.000 TRP 3 1.040 5.006 0.623 11.753 -99.200 -91.000 TRP6 3 1.020 3.021 -0.635 11.929 -99.200 -91.000 TYR 5 0.840 1.142 -6.134 12.401 -99.200 -91.000 HIS 8 0.900 14.292 -11.136 10.171 -99.200 -91.000 HIS 13 0.900 12.803 -6.992 15.657 -99.200 -91.000 TRP 14 1.040 6.101 -2.981 16.034 -99.200 -91.000 TRP6 14 1.020 3.820 -3.294 16.464 -99.200 -91.000 HIS 15 0.900 12.581 -2.434 22.259 -99.200 -91.000 PHE 18 1.000 7.304 3.970 16.093 -99.200 -91.000 HIS 34 0.900 -14.355 -15.989 36.083 -99.200 -91.000 TYR 38 0.840 -22.591 -3.740 37.254 -99.200 -91.000 TYR 49 0.840 -21.111 4.019 14.615 -99.200 -91.000 HIS 62 0.900 1.628 -0.730 8.447 -99.200 -91.000 PHE 64 1.000 -10.234 -4.254 5.229 -99.200 -91.000 PHE 68 1.000 -17.320 5.393 8.301 -99.200 -91.000 TYR 86 0.840 -14.173 10.347 23.027 -99.200 -91.000 PHE 91 1.000 -15.511 -0.249 8.931 -99.200 -91.000 HIS 92 0.900 -8.071 -0.303 12.463 -99.200 -91.000 PHE 93 1.000 -13.151 -5.630 9.825 -99.200 -91.000 HIS 94 0.900 -5.504 -4.643 14.280 -99.200 -91.000 TRP 95 1.040 -6.746 -10.560 8.277 -99.200 -91.000 TRP6 95 1.020 -6.920 -8.246 7.751 -99.200 -91.000 HIS 105 0.900 -8.235 -5.072 23.162 -99.200 -91.000 TYR 112 0.840 -13.666 -14.014 20.577 -99.200 -91.000 HIS 117 0.900 -8.899 -2.668 17.004 -99.200 -91.000 HIS 120 0.900 -15.836 5.686 17.447 -99.200 -91.000 TRP 121 1.040 -11.690 12.770 15.217 -99.200 -91.000 TRP6 121 1.020 -12.215 15.059 15.508 -99.200 -91.000 TYR 125 0.840 -8.720 16.855 23.693 -99.200 -91.000 PHE 128 1.000 -6.491 10.141 14.744 -99.200 -91.000 PHE 144 1.000 -12.821 -9.738 21.512 -99.200 -91.000 PHE 173 1.000 -16.785 0.064 1.352 -99.200 -91.000 PHE 176 1.000 -19.979 -0.935 5.482 -99.200 -91.000 TYR 188 0.840 -19.268 -0.403 28.053 -99.200 -91.000 TRP 189 1.040 -15.217 -7.278 29.814 -99.200 -91.000 TRP6 189 1.020 -15.530 -8.785 28.057 -99.200 -91.000 TYR 191 0.840 -7.758 -1.749 27.878 -99.200 -91.000 TRP 205 1.040 -7.973 0.319 23.442 -99.200 -91.000 TRP6 205 1.020 -8.538 -0.570 21.353 -99.200 -91.000 PHE 222 1.000 -11.750 -9.251 6.794 -99.200 -91.000 PHE 227 1.000 1.137 -7.893 6.347 -99.200 -91.000 TRP 241 1.040 -2.481 -11.707 15.433 -99.200 -91.000 TRP6 241 1.020 -1.540 -12.683 17.351 -99.200 -91.000 PHE 256 1.000 -20.404 -7.908 30.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nngA1 HIS 3 HA 0.07 -0.00 0.16 -0.75 4.63 4.11 2nngA1 HIS 3 HB2 0.04 -0.01 0.03 -0.04 3.26 3.27 2nngA1 HIS 3 HB3 -0.17 -0.01 -0.04 -0.04 3.20 2.94 2nngA1 HIS 3 HD2 0.01 -0.00 0.01 -0.04 6.97 6.95 2nngA1 HIS 3 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 2nngA1 HIS 4 H 0.30 0.16 0.06 -0.55 8.41 8.39 2nngA1 HIS 4 HA -0.00 0.23 0.67 -0.75 4.63 4.78 2nngA1 HIS 4 HB2 0.06 -0.03 0.07 -0.04 3.26 3.32 2nngA1 HIS 4 HB3 0.01 -0.05 0.20 -0.04 3.20 3.32 2nngA1 HIS 4 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.90 2nngA1 HIS 4 HE1 -0.01 -0.04 -0.06 -0.04 7.75 7.59 2nngA1 TRP 5 H 0.20 0.13 0.01 -0.55 7.97 7.77 2nngA1 TRP 5 HA 0.13 0.13 0.61 -0.75 4.62 4.74 2nngA1 TRP 5 HB2 -0.38 0.08 0.10 -0.04 3.23 2.99 2nngA1 TRP 5 HB3 -0.05 -0.05 0.08 -0.04 3.23 3.18 2nngA1 TRP 5 HD1 -0.09 0.06 0.00 -0.04 7.22 7.15 2nngA1 TRP 5 HE1 -0.33 0.00 -0.07 -0.04 10.20 9.75 2nngA1 TRP 5 HE3 -0.49 0.17 -0.15 -0.04 7.59 7.07 2nngA1 TRP 5 HZ2 -0.82 -0.00 -0.07 -0.04 7.44 6.51 2nngA1 TRP 5 HZ3 -0.62 0.03 -0.10 -0.04 7.13 6.39 2nngA1 TRP 5 HH2 -0.53 -0.04 -0.08 -0.04 7.19 6.50 2nngA1 GLY 6 H 0.53 0.69 0.19 -0.55 8.43 9.30 2nngA1 GLY 6 HA2 -0.30 0.16 0.48 -0.51 4.01 3.84 2nngA1 GLY 6 HA3 -0.12 -0.09 0.31 -0.51 4.01 3.59 2nngA1 TYR 7 H -0.08 0.11 0.12 -0.55 8.29 7.89 2nngA1 TYR 7 HA 0.08 0.21 1.01 -0.75 4.56 5.09 2nngA1 TYR 7 HB2 -0.11 -0.01 0.07 -0.04 3.06 2.96 2nngA1 TYR 7 HB3 -0.08 0.15 0.30 -0.04 2.98 3.30 2nngA1 TYR 7 HD2 -0.05 0.02 -0.00 -0.04 7.15 7.08 2nngA1 TYR 7 HE2 0.38 -0.01 -0.24 -0.04 6.85 6.94 2nngA1 GLY 8 H 0.00 0.01 -0.05 -0.55 8.43 7.84 2nngA1 GLY 8 HA2 0.00 0.21 0.57 -0.51 4.01 4.29 2nngA1 GLY 8 HA3 0.00 -0.00 0.32 -0.51 4.01 3.82 2nngA1 LYS 9 H -0.06 0.18 0.18 -0.55 8.42 8.16 2nngA1 LYS 9 HA -0.09 0.12 0.42 -0.75 4.32 4.01 2nngA1 LYS 9 HB2 -0.14 0.05 0.13 -0.04 1.87 1.87 2nngA1 LYS 9 HB3 -0.25 -0.04 0.18 -0.04 1.79 1.64 2nngA1 LYS 9 HG2 -1.10 0.02 -0.21 -0.04 1.46 0.13 2nngA1 LYS 9 HG3 -0.25 0.02 0.01 -0.04 1.46 1.21 2nngA1 LYS 9 HD2 -0.12 0.01 0.02 -0.04 1.69 1.56 2nngA1 LYS 9 HD3 -0.17 -0.02 0.02 -0.04 1.68 1.48 2nngA1 LYS 9 HE2 -0.14 0.01 -0.04 -0.04 2.99 2.78 2nngA1 LYS 9 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.90 2nngA1 HIS 10 H -0.01 0.01 -0.20 -0.55 8.41 7.65 2nngA1 HIS 10 HA -0.09 0.24 0.61 -0.75 4.63 4.63 2nngA1 HIS 10 HB2 -0.07 -0.01 0.00 -0.04 3.26 3.15 2nngA1 HIS 10 HB3 -0.12 0.06 0.07 -0.04 3.20 3.17 2nngA1 HIS 10 HD2 0.01 0.06 -0.05 -0.04 6.97 6.94 2nngA1 HIS 10 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2nngA1 ASN 11 H 0.03 0.04 -0.39 -0.55 8.53 7.66 2nngA1 ASN 11 HA -0.04 0.27 0.85 -0.75 4.76 5.09 2nngA1 ASN 11 HB2 0.16 0.14 0.24 -0.04 2.88 3.38 2nngA1 ASN 11 HB3 0.04 0.04 -0.15 -0.04 2.79 2.67 2nngA1 ASN 11 HD21 -0.06 -0.08 -0.12 -0.04 7.03 6.73 2nngA1 ASN 11 HD22 0.01 0.30 -0.16 -0.04 7.74 7.86 2nngA1 GLY 12 H 0.15 0.20 -0.16 -0.55 8.43 8.07 2nngA1 GLY 12 HA2 0.05 0.42 0.20 -0.51 4.01 4.17 2nngA1 GLY 12 HA3 -0.10 0.16 0.23 -0.51 4.01 3.79 2nngA1 PRO 13 HA -2.79 0.07 0.39 -0.51 4.44 1.60 2nngA1 PRO 13 HB2 -0.54 -0.02 0.06 -0.04 2.28 1.74 2nngA1 PRO 13 HB3 -0.84 0.10 0.13 -0.04 2.02 1.36 2nngA1 PRO 13 HG2 -0.46 0.12 0.20 -0.04 2.03 1.84 2nngA1 PRO 13 HG3 -1.16 0.09 0.15 -0.04 2.03 1.07 2nngA1 PRO 13 HD2 -0.36 0.08 0.23 -0.04 3.68 3.59 2nngA1 PRO 13 HD3 -0.36 0.22 0.35 -0.04 3.65 3.81 2nngA1 GLU 14 H -0.34 0.10 -0.36 -0.55 8.60 7.46 2nngA1 GLU 14 HA -0.18 0.14 0.51 -0.75 4.29 4.00 2nngA1 GLU 14 HB2 -0.30 0.02 -0.03 -0.04 2.09 1.74 2nngA1 GLU 14 HB3 -0.21 -0.00 0.07 -0.04 1.99 1.81 2nngA1 GLU 14 HG2 -0.22 -0.01 -0.00 -0.04 2.34 2.07 2nngA1 GLU 14 HG3 -0.16 -0.01 0.00 -0.04 2.34 2.13 2nngA1 HIS 15 H -0.09 0.70 -0.32 -0.55 8.41 8.16 2nngA1 HIS 15 HA 0.06 0.14 0.80 -0.75 4.63 4.88 2nngA1 HIS 15 HB2 0.13 0.17 -0.24 -0.04 3.26 3.28 2nngA1 HIS 15 HB3 0.10 -0.05 -0.02 -0.04 3.20 3.19 2nngA1 HIS 15 HD2 -0.03 -0.18 -0.34 -0.04 6.97 6.37 2nngA1 HIS 15 HE1 0.05 -0.07 -0.02 -0.04 7.75 7.68 2nngA1 TRP 16 H 0.09 0.35 -0.20 -0.55 7.97 7.66 2nngA1 TRP 16 HA 0.14 0.02 0.15 -0.75 4.62 4.18 2nngA1 TRP 16 HB2 0.01 0.14 0.06 -0.04 3.23 3.39 2nngA1 TRP 16 HB3 -0.04 -0.04 -0.03 -0.04 3.23 3.09 2nngA1 TRP 16 HD1 0.13 -0.06 -0.15 -0.04 7.22 7.10 2nngA1 TRP 16 HE1 0.12 0.23 0.18 -0.04 10.20 10.69 2nngA1 TRP 16 HE3 -0.18 0.02 -0.05 -0.04 7.59 7.34 2nngA1 TRP 16 HZ2 -0.56 0.11 0.00 -0.04 7.44 6.95 2nngA1 TRP 16 HZ3 -0.14 0.23 0.02 -0.04 7.13 7.19 2nngA1 TRP 16 HH2 -0.02 0.02 0.01 -0.04 7.19 7.16 2nngA1 HIS 17 H 0.34 0.18 -0.45 -0.55 8.41 7.94 2nngA1 HIS 17 HA 0.16 0.25 0.07 -0.75 4.63 4.36 2nngA1 HIS 17 HB2 0.06 -0.01 -0.02 -0.04 3.26 3.25 2nngA1 HIS 17 HB3 0.07 0.04 -0.06 -0.04 3.20 3.21 2nngA1 HIS 17 HD2 0.01 0.12 -0.21 -0.04 6.97 6.85 2nngA1 HIS 17 HE1 0.02 -0.05 -0.08 -0.04 7.75 7.59 2nngA1 LYS 18 H -0.39 0.42 -0.41 -0.55 8.42 7.50 2nngA1 LYS 18 HA -0.19 0.05 0.41 -0.75 4.32 3.84 2nngA1 LYS 18 HB2 -0.11 0.12 0.10 -0.04 1.87 1.94 2nngA1 LYS 18 HB3 -0.10 -0.04 0.01 -0.04 1.79 1.62 2nngA1 LYS 18 HG2 -0.22 -0.04 -0.01 -0.04 1.46 1.16 2nngA1 LYS 18 HG3 -0.80 -0.00 -0.01 -0.04 1.46 0.61 2nngA1 LYS 18 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 2nngA1 LYS 18 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 2nngA1 LYS 18 HE2 0.10 -0.01 0.05 -0.04 2.99 3.10 2nngA1 LYS 18 HE3 0.05 0.22 0.10 -0.04 2.99 3.31 2nngA1 ASP 19 H -0.05 0.24 -0.12 -0.55 8.40 7.92 2nngA1 ASP 19 HA -0.26 0.11 0.76 -0.75 4.63 4.49 2nngA1 ASP 19 HB2 -0.22 0.03 0.06 -0.04 2.71 2.54 2nngA1 ASP 19 HB3 -1.02 -0.00 -0.00 -0.04 2.70 1.63 2nngA1 PHE 20 H 0.04 0.43 -0.25 -0.55 8.34 8.00 2nngA1 PHE 20 HA -0.04 0.17 0.82 -0.75 4.62 4.81 2nngA1 PHE 20 HB2 -0.05 0.03 0.03 -0.04 3.15 3.11 2nngA1 PHE 20 HB3 -0.09 0.02 -0.01 -0.04 3.06 2.94 2nngA1 PHE 20 HD2 -0.15 0.08 0.01 -0.04 7.28 7.19 2nngA1 PHE 20 HE2 -0.17 -0.02 -0.02 -0.04 7.38 7.13 2nngA1 PHE 20 HZ -0.14 0.07 -0.04 -0.04 7.32 7.18 2nngA1 PRO 21 HA 0.13 0.16 0.41 -0.51 4.44 4.63 2nngA1 PRO 21 HB2 0.05 -0.03 -0.05 -0.04 2.28 2.21 2nngA1 PRO 21 HB3 0.06 0.06 0.09 -0.04 2.02 2.18 2nngA1 PRO 21 HG2 0.02 -0.02 0.02 -0.04 2.03 2.00 2nngA1 PRO 21 HG3 0.00 0.04 0.01 -0.04 2.03 2.05 2nngA1 PRO 21 HD2 -0.03 0.12 0.05 -0.04 3.68 3.79 2nngA1 PRO 21 HD3 -0.05 0.25 -0.35 -0.04 3.65 3.45 2nngA1 ILE 22 H 0.09 0.13 -0.43 -0.55 8.25 7.49 2nngA1 ILE 22 HA 0.05 0.02 0.39 -0.75 4.18 3.89 2nngA1 ILE 22 HB 0.05 -0.04 0.03 -0.04 1.89 1.89 2nngA1 ILE 22 HG12 0.04 0.03 0.04 -0.04 1.49 1.57 2nngA1 ILE 22 HG13 0.04 -0.08 0.06 -0.04 1.21 1.19 2nngA1 ILE 22 HG23 0.06 0.02 -0.23 -0.04 0.93 0.74 2nngA1 ILE 22 HD13 0.02 0.02 -0.00 -0.04 0.88 0.88 2nngA1 ALA 23 H 0.14 0.63 -0.40 -0.55 8.40 8.22 2nngA1 ALA 23 HA 0.11 0.08 0.37 -0.75 4.34 4.14 2nngA1 ALA 23 HB3 0.21 -0.01 -0.07 -0.04 1.41 1.50 2nngA1 LYS 24 H 0.08 0.42 -0.41 -0.55 8.42 7.95 2nngA1 LYS 24 HA 0.01 0.14 0.70 -0.75 4.32 4.42 2nngA1 LYS 24 HB2 0.03 0.09 0.08 -0.04 1.87 2.03 2nngA1 LYS 24 HB3 -0.01 -0.06 0.17 -0.04 1.79 1.85 2nngA1 LYS 24 HG2 -0.06 0.04 -0.04 -0.04 1.46 1.36 2nngA1 LYS 24 HG3 0.01 -0.05 -0.14 -0.04 1.46 1.24 2nngA1 LYS 24 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 2nngA1 LYS 24 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.52 2nngA1 LYS 24 HE2 -0.67 -0.01 -0.06 -0.04 2.99 2.20 2nngA1 LYS 24 HE3 -0.48 -0.03 -0.04 -0.04 2.99 2.40 2nngA1 GLY 25 H 0.05 0.52 -0.41 -0.55 8.43 8.04 2nngA1 GLY 25 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 2nngA1 GLY 25 HA3 0.04 0.03 0.33 -0.51 4.01 3.90 2nngA1 GLU 26 H 0.04 0.10 0.12 -0.55 8.60 8.30 2nngA1 GLU 26 HA 0.03 0.14 0.48 -0.75 4.29 4.18 2nngA1 GLU 26 HB2 0.04 0.02 0.04 -0.04 2.09 2.15 2nngA1 GLU 26 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 2nngA1 GLU 26 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 2nngA1 GLU 26 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2nngA1 ARG 27 H 0.06 0.03 -0.29 -0.55 8.46 7.70 2nngA1 ARG 27 HA 0.11 0.26 0.56 -0.75 4.34 4.51 2nngA1 ARG 27 HB2 0.13 0.17 -0.04 -0.04 1.90 2.12 2nngA1 ARG 27 HB3 0.09 0.02 -0.18 -0.04 1.80 1.69 2nngA1 ARG 27 HG2 0.06 -0.18 -0.11 -0.04 1.67 1.40 2nngA1 ARG 27 HG3 0.08 0.01 -0.07 -0.04 1.67 1.66 2nngA1 ARG 27 HD2 0.07 -0.05 -0.07 -0.04 3.22 3.12 2nngA1 ARG 27 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.17 2nngA1 GLN 28 H 0.07 0.22 -0.24 -0.55 8.47 7.98 2nngA1 GLN 28 HA 0.11 0.08 0.44 -0.75 4.36 4.23 2nngA1 GLN 28 HB2 0.05 0.02 -0.07 -0.04 2.15 2.11 2nngA1 GLN 28 HB3 0.06 0.09 -0.06 -0.04 2.02 2.07 2nngA1 GLN 28 HG2 0.06 -0.26 -0.24 -0.04 2.40 1.92 2nngA1 GLN 28 HG3 0.05 0.16 -0.14 -0.04 2.39 2.42 2nngA1 GLN 28 HE21 0.05 0.41 -0.07 -0.04 6.97 7.33 2nngA1 GLN 28 HE22 0.06 -0.25 -0.25 -0.04 7.69 7.22 2nngA1 SER 29 H 0.11 0.27 0.07 -0.55 8.46 8.36 2nngA1 SER 29 HA -0.01 0.13 0.62 -0.75 4.49 4.48 2nngA1 SER 29 HB2 0.19 0.20 -0.14 -0.04 3.95 4.16 2nngA1 SER 29 HB3 -0.36 -0.11 -0.08 -0.04 3.93 3.34 2nngA1 PRO 30 HA -0.57 0.02 0.22 -0.51 4.44 3.61 2nngA1 PRO 30 HB2 -0.71 0.03 -0.38 -0.04 2.28 1.18 2nngA1 PRO 30 HB3 -0.89 -0.12 -0.15 -0.04 2.02 0.82 2nngA1 PRO 30 HG2 -0.11 -0.02 -0.59 -0.04 2.03 1.27 2nngA1 PRO 30 HG3 -0.09 0.10 -0.16 -0.04 2.03 1.84 2nngA1 PRO 30 HD2 -0.02 0.31 0.01 -0.04 3.68 3.94 2nngA1 PRO 30 HD3 -0.05 -0.00 0.18 -0.04 3.65 3.74 2nngA1 VAL 31 H -0.29 0.17 0.12 -0.55 8.24 7.69 2nngA1 VAL 31 HA -0.13 0.17 0.78 -0.75 4.13 4.19 2nngA1 VAL 31 HB -0.22 0.02 0.06 -0.04 2.12 1.94 2nngA1 VAL 31 HG13 -0.17 0.06 -0.26 -0.04 0.97 0.56 2nngA1 VAL 31 HG23 -0.58 -0.04 -0.26 -0.04 0.95 0.03 2nngA1 ASP 32 H -0.10 0.22 0.10 -0.55 8.40 8.07 2nngA1 ASP 32 HA -0.07 0.05 0.76 -0.75 4.63 4.62 2nngA1 ASP 32 HB2 -0.06 0.07 0.02 -0.04 2.71 2.70 2nngA1 ASP 32 HB3 -0.08 0.04 0.05 -0.04 2.70 2.67 2nngA1 ILE 33 H -0.15 0.76 0.26 -0.55 8.25 8.57 2nngA1 ILE 33 HA -0.28 0.16 0.71 -0.75 4.18 4.02 2nngA1 ILE 33 HB -0.50 0.01 0.28 -0.04 1.89 1.65 2nngA1 ILE 33 HG12 -0.13 0.00 -0.04 -0.04 1.49 1.28 2nngA1 ILE 33 HG13 -0.29 0.00 -0.09 -0.04 1.21 0.79 2nngA1 ILE 33 HG23 -1.32 -0.02 -0.19 -0.04 0.93 -0.63 2nngA1 ILE 33 HD13 -0.13 0.01 -0.44 -0.04 0.88 0.28 2nngA1 ASP 34 H -0.16 0.35 0.04 -0.55 8.40 8.08 2nngA1 ASP 34 HA -0.09 0.00 0.79 -0.75 4.63 4.58 2nngA1 ASP 34 HB2 -0.06 0.10 0.06 -0.04 2.71 2.77 2nngA1 ASP 34 HB3 -0.06 0.05 0.20 -0.04 2.70 2.85 2nngA1 THR 35 H -0.10 0.18 0.17 -0.55 8.28 7.99 2nngA1 THR 35 HA -0.08 0.11 0.14 -0.75 4.39 3.81 2nngA1 THR 35 HB 0.11 0.07 0.03 -0.04 4.32 4.48 2nngA1 THR 35 HG23 -0.05 0.02 0.00 -0.04 1.22 1.15 2nngA1 HIS 36 H 0.03 -0.03 -0.21 -0.55 8.41 7.66 2nngA1 HIS 36 HA 0.04 0.19 0.53 -0.75 4.63 4.64 2nngA1 HIS 36 HB2 0.00 0.00 0.04 -0.04 3.26 3.27 2nngA1 HIS 36 HB3 0.01 0.00 0.07 -0.04 3.20 3.24 2nngA1 HIS 36 HD2 0.01 0.00 0.03 -0.04 6.97 6.96 2nngA1 HIS 36 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 2nngA1 THR 37 H 0.03 0.06 -0.30 -0.55 8.28 7.53 2nngA1 THR 37 HA 0.04 0.16 0.71 -0.75 4.39 4.54 2nngA1 THR 37 HB -0.01 -0.01 0.08 -0.04 4.32 4.34 2nngA1 THR 37 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 2nngA1 ALA 38 H 0.00 0.20 -0.06 -0.55 8.40 8.00 2nngA1 ALA 38 HA 0.04 0.17 0.58 -0.75 4.34 4.38 2nngA1 ALA 38 HB3 0.12 -0.02 -0.09 -0.04 1.41 1.37 2nngA1 LYS 39 H 0.05 0.45 0.36 -0.55 8.42 8.73 2nngA1 LYS 39 HA 0.04 0.25 1.18 -0.75 4.32 5.03 2nngA1 LYS 39 HB2 0.02 0.05 0.03 -0.04 1.87 1.93 2nngA1 LYS 39 HB3 0.01 -0.05 0.08 -0.04 1.79 1.80 2nngA1 LYS 39 HG2 0.01 0.25 -0.08 -0.04 1.46 1.61 2nngA1 LYS 39 HG3 0.03 -0.04 0.10 -0.04 1.46 1.51 2nngA1 LYS 39 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2nngA1 LYS 39 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2nngA1 LYS 39 HE2 0.01 0.09 0.05 -0.04 2.99 3.10 2nngA1 LYS 39 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 2nngA1 TYR 40 H 0.09 0.16 0.15 -0.55 8.29 8.15 2nngA1 TYR 40 HA -0.18 0.18 0.56 -0.75 4.56 4.37 2nngA1 TYR 40 HB2 -0.16 0.10 0.04 -0.04 3.06 3.00 2nngA1 TYR 40 HB3 -0.07 -0.04 0.10 -0.04 2.98 2.93 2nngA1 TYR 40 HD2 -0.12 0.03 -0.29 -0.04 7.15 6.72 2nngA1 TYR 40 HE2 -0.05 0.10 -0.23 -0.04 6.85 6.62 2nngA1 ASP 41 H -0.34 0.58 0.28 -0.55 8.40 8.37 2nngA1 ASP 41 HA -0.30 0.19 0.94 -0.75 4.63 4.70 2nngA1 ASP 41 HB2 -0.10 0.09 0.02 -0.04 2.71 2.68 2nngA1 ASP 41 HB3 -0.13 0.02 0.19 -0.04 2.70 2.73 2nngA1 PRO 42 HA -0.31 0.14 0.51 -0.51 4.44 4.27 2nngA1 PRO 42 HB2 -0.10 0.03 -0.06 -0.04 2.28 2.11 2nngA1 PRO 42 HB3 -0.09 0.00 0.08 -0.04 2.02 1.97 2nngA1 PRO 42 HG2 -0.12 0.02 0.03 -0.04 2.03 1.93 2nngA1 PRO 42 HG3 -0.15 0.02 0.01 -0.04 2.03 1.87 2nngA1 PRO 42 HD2 -0.24 0.09 0.22 -0.04 3.68 3.71 2nngA1 PRO 42 HD3 -0.55 0.27 -0.08 -0.04 3.65 3.25 2nngA1 SER 43 H -0.15 0.02 -0.41 -0.55 8.46 7.38 2nngA1 SER 43 HA -0.05 0.11 0.54 -0.75 4.49 4.34 2nngA1 SER 43 HB2 -0.03 -0.00 0.06 -0.04 3.95 3.94 2nngA1 SER 43 HB3 -0.05 -0.05 0.03 -0.04 3.93 3.81 2nngA1 LEU 44 H -0.09 0.25 -0.38 -0.55 8.37 7.60 2nngA1 LEU 44 HA 0.02 0.07 0.32 -0.75 4.35 4.01 2nngA1 LEU 44 HB2 -0.03 0.07 0.09 -0.04 1.64 1.72 2nngA1 LEU 44 HB3 0.13 -0.00 -0.08 -0.04 1.64 1.64 2nngA1 LEU 44 HG -0.03 -0.10 -0.04 -0.04 1.64 1.43 2nngA1 LEU 44 HD13 -0.03 0.01 -0.15 -0.04 0.93 0.71 2nngA1 LEU 44 HD23 0.11 0.01 -0.19 -0.04 0.89 0.78 2nngA1 LYS 45 H 0.03 0.28 0.17 -0.55 8.42 8.34 2nngA1 LYS 45 HA 0.01 0.15 0.73 -0.75 4.32 4.46 2nngA1 LYS 45 HB2 0.00 -0.05 0.08 -0.04 1.87 1.86 2nngA1 LYS 45 HB3 0.00 -0.04 0.16 -0.04 1.79 1.87 2nngA1 LYS 45 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.46 2nngA1 LYS 45 HG3 0.00 0.10 0.11 -0.04 1.46 1.63 2nngA1 LYS 45 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.61 2nngA1 LYS 45 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 2nngA1 LYS 45 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 2nngA1 LYS 45 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 2nngA1 PRO 46 HA 0.07 0.03 0.42 -0.51 4.44 4.44 2nngA1 PRO 46 HB2 -0.00 0.00 -0.05 -0.04 2.28 2.19 2nngA1 PRO 46 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2nngA1 PRO 46 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 2nngA1 PRO 46 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2nngA1 PRO 46 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2nngA1 PRO 46 HD3 0.01 0.17 0.23 -0.04 3.65 4.03 2nngA1 LEU 47 H 0.09 0.11 0.19 -0.55 8.37 8.21 2nngA1 LEU 47 HA -0.09 0.14 0.72 -0.75 4.35 4.37 2nngA1 LEU 47 HB2 -0.06 0.02 0.11 -0.04 1.64 1.67 2nngA1 LEU 47 HB3 -0.04 -0.05 0.08 -0.04 1.64 1.60 2nngA1 LEU 47 HG -0.20 -0.04 -0.23 -0.04 1.64 1.13 2nngA1 LEU 47 HD13 -0.35 0.03 -0.16 -0.04 0.93 0.41 2nngA1 LEU 47 HD23 -0.27 -0.01 -0.08 -0.04 0.89 0.49 2nngA1 SER 48 H -0.12 0.74 0.22 -0.55 8.46 8.75 2nngA1 SER 48 HA -0.09 0.14 0.86 -0.75 4.49 4.65 2nngA1 SER 48 HB2 -0.06 0.04 -0.16 -0.04 3.95 3.73 2nngA1 SER 48 HB3 -0.08 -0.04 -0.02 -0.04 3.93 3.75 2nngA1 VAL 49 H -0.16 0.24 0.04 -0.55 8.24 7.81 2nngA1 VAL 49 HA -0.36 0.19 0.85 -0.75 4.13 4.05 2nngA1 VAL 49 HB -0.30 -0.00 0.15 -0.04 2.12 1.93 2nngA1 VAL 49 HG13 -1.02 -0.02 -0.13 -0.04 0.97 -0.23 2nngA1 VAL 49 HG23 -0.24 0.02 -0.13 -0.04 0.95 0.56 2nngA1 SER 50 H -0.17 0.85 0.18 -0.55 8.46 8.77 2nngA1 SER 50 HA -0.07 0.14 0.98 -0.75 4.49 4.78 2nngA1 SER 50 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 2nngA1 SER 50 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 2nngA1 TYR 51 H 0.03 0.25 -0.00 -0.55 8.29 8.01 2nngA1 TYR 51 HA -0.02 0.19 0.89 -0.75 4.56 4.87 2nngA1 TYR 51 HB2 -0.02 0.04 -0.03 -0.04 3.06 3.01 2nngA1 TYR 51 HB3 -0.01 -0.03 0.11 -0.04 2.98 3.00 2nngA1 TYR 51 HD2 -0.03 -0.00 -0.33 -0.04 7.15 6.75 2nngA1 TYR 51 HE2 0.05 0.05 -0.26 -0.04 6.85 6.65 2nngA1 ASP 52 H 0.06 0.09 -0.02 -0.55 8.40 7.98 2nngA1 ASP 52 HA 0.05 0.04 0.41 -0.75 4.63 4.38 2nngA1 ASP 52 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 2nngA1 ASP 52 HB3 0.03 0.02 0.04 -0.04 2.70 2.74 2nngA1 GLN 53 H 0.06 0.17 -0.22 -0.55 8.47 7.93 2nngA1 GLN 53 HA 0.04 0.20 0.93 -0.75 4.36 4.77 2nngA1 GLN 53 HB2 0.03 0.16 0.16 -0.04 2.15 2.46 2nngA1 GLN 53 HB3 0.03 -0.06 0.18 -0.04 2.02 2.14 2nngA1 GLN 53 HG2 0.02 -0.14 -0.23 -0.04 2.40 2.01 2nngA1 GLN 53 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.33 2nngA1 GLN 53 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2nngA1 GLN 53 HE22 0.01 -0.05 -0.08 -0.04 7.69 7.54 2nngA1 ALA 54 H 0.07 0.40 -0.29 -0.55 8.40 8.04 2nngA1 ALA 54 HA 0.08 -0.03 0.19 -0.75 4.34 3.83 2nngA1 ALA 54 HB3 0.03 -0.03 0.10 -0.04 1.41 1.47 2nngA1 THR 55 H 0.27 0.16 0.12 -0.55 8.28 8.28 2nngA1 THR 55 HA 0.10 0.16 0.99 -0.75 4.39 4.89 2nngA1 THR 55 HB 0.11 -0.08 0.30 -0.04 4.32 4.60 2nngA1 THR 55 HG23 0.04 0.01 0.02 -0.04 1.22 1.24 2nngA1 SER 56 H 0.05 0.14 0.10 -0.55 8.46 8.20 2nngA1 SER 56 HA -0.81 0.15 0.80 -0.75 4.49 3.88 2nngA1 SER 56 HB2 -0.37 0.07 0.12 -0.04 3.95 3.73 2nngA1 SER 56 HB3 -0.32 0.04 0.08 -0.04 3.93 3.69 2nngA1 LEU 57 H -0.25 0.68 0.43 -0.55 8.37 8.69 2nngA1 LEU 57 HA -0.04 0.15 1.01 -0.75 4.35 4.72 2nngA1 LEU 57 HB2 -0.06 0.05 -0.03 -0.04 1.64 1.56 2nngA1 LEU 57 HB3 -0.02 -0.04 -0.10 -0.04 1.64 1.44 2nngA1 LEU 57 HG -0.02 0.02 -0.37 -0.04 1.64 1.23 2nngA1 LEU 57 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2nngA1 LEU 57 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 2nngA1 ARG 58 H -0.09 0.32 0.37 -0.55 8.46 8.51 2nngA1 ARG 58 HA 0.03 0.16 0.91 -0.75 4.34 4.68 2nngA1 ARG 58 HB2 -0.02 -0.01 -0.37 -0.04 1.90 1.46 2nngA1 ARG 58 HB3 -0.04 -0.04 -0.07 -0.04 1.80 1.61 2nngA1 ARG 58 HG2 -0.04 0.08 -0.08 -0.04 1.67 1.59 2nngA1 ARG 58 HG3 -0.01 0.05 -0.09 -0.04 1.67 1.57 2nngA1 ARG 58 HD2 -0.02 0.00 -0.11 -0.04 3.22 3.06 2nngA1 ARG 58 HD3 -0.02 -0.04 -0.11 -0.04 3.22 3.02 2nngA1 ILE 59 H -0.06 0.65 0.33 -0.55 8.25 8.63 2nngA1 ILE 59 HA -0.17 0.38 1.05 -0.75 4.18 4.68 2nngA1 ILE 59 HB -0.66 -0.05 -0.04 -0.04 1.89 1.09 2nngA1 ILE 59 HG12 -0.24 0.02 -0.22 -0.04 1.49 1.01 2nngA1 ILE 59 HG13 -0.20 0.03 -0.20 -0.04 1.21 0.80 2nngA1 ILE 59 HG23 -0.29 0.03 -0.07 -0.04 0.93 0.56 2nngA1 ILE 59 HD13 -0.80 -0.01 -0.14 -0.04 0.88 -0.11 2nngA1 LEU 60 H -0.04 0.49 0.33 -0.55 8.37 8.60 2nngA1 LEU 60 HA -0.04 0.29 1.12 -0.75 4.35 4.98 2nngA1 LEU 60 HB2 -0.03 -0.03 -0.14 -0.04 1.64 1.40 2nngA1 LEU 60 HB3 -0.02 -0.06 0.10 -0.04 1.64 1.62 2nngA1 LEU 60 HG 0.00 -0.04 -0.70 -0.04 1.64 0.86 2nngA1 LEU 60 HD13 -0.02 0.05 -0.18 -0.04 0.93 0.74 2nngA1 LEU 60 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 2nngA1 ASN 61 H -0.01 0.79 0.33 -0.55 8.53 9.09 2nngA1 ASN 61 HA 0.10 0.14 1.01 -0.75 4.76 5.26 2nngA1 ASN 61 HB2 0.01 0.18 0.12 -0.04 2.88 3.14 2nngA1 ASN 61 HB3 -0.00 0.06 0.19 -0.04 2.79 3.00 2nngA1 ASN 61 HD21 0.03 0.33 -0.04 -0.04 7.03 7.30 2nngA1 ASN 61 HD22 0.01 0.34 -0.28 -0.04 7.74 7.76 2nngA1 ASN 62 H 0.05 0.45 0.27 -0.55 8.53 8.76 2nngA1 ASN 62 HA -0.02 0.18 0.89 -0.75 4.76 5.05 2nngA1 ASN 62 HB2 0.04 0.05 0.16 -0.04 2.88 3.09 2nngA1 ASN 62 HB3 0.02 -0.00 -0.02 -0.04 2.79 2.75 2nngA1 ASN 62 HD21 0.07 0.02 -0.10 -0.04 7.03 6.97 2nngA1 ASN 62 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 2nngA1 GLY 63 H -0.01 0.16 -0.18 -0.55 8.43 7.85 2nngA1 GLY 63 HA2 -0.04 0.19 0.41 -0.51 4.01 4.06 2nngA1 GLY 63 HA3 -0.31 0.16 0.63 -0.51 4.01 3.98 2nngA1 HIS 64 H 0.00 -0.15 -0.29 -0.55 8.41 7.43 2nngA1 HIS 64 HA 0.25 0.21 0.89 -0.75 4.63 5.23 2nngA1 HIS 64 HB2 0.11 -0.07 -0.09 -0.04 3.26 3.17 2nngA1 HIS 64 HB3 0.31 0.03 -0.03 -0.04 3.20 3.46 2nngA1 HIS 64 HD2 -0.03 -0.05 -0.08 -0.04 6.97 6.77 2nngA1 HIS 64 HE1 -1.53 0.20 -0.04 -0.04 7.75 6.33 2nngA1 ALA 65 H 0.13 0.03 0.19 -0.55 8.40 8.21 2nngA1 ALA 65 HA 0.08 0.15 0.34 -0.75 4.34 4.16 2nngA1 ALA 65 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 2nngA1 PHE 66 H -0.17 0.20 0.25 -0.55 8.34 8.08 2nngA1 PHE 66 HA 0.01 0.30 1.10 -0.75 4.62 5.29 2nngA1 PHE 66 HB2 -0.09 0.02 -0.06 -0.04 3.15 2.98 2nngA1 PHE 66 HB3 -0.02 0.05 0.01 -0.04 3.06 3.06 2nngA1 PHE 66 HD2 -0.09 0.03 -0.20 -0.04 7.28 6.98 2nngA1 PHE 66 HE2 -0.74 -0.00 -0.07 -0.04 7.38 6.53 2nngA1 PHE 66 HZ -1.02 -0.04 -0.09 -0.04 7.32 6.12 2nngA1 ASN 67 H 0.08 0.57 0.37 -0.55 8.53 9.00 2nngA1 ASN 67 HA -0.01 0.37 1.15 -0.75 4.76 5.51 2nngA1 ASN 67 HB2 -0.02 -0.05 0.12 -0.04 2.88 2.89 2nngA1 ASN 67 HB3 -0.02 0.02 -0.11 -0.04 2.79 2.64 2nngA1 ASN 67 HD21 -0.03 0.02 -0.11 -0.04 7.03 6.87 2nngA1 ASN 67 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.59 2nngA1 VAL 68 H -0.36 0.68 0.41 -0.55 8.24 8.43 2nngA1 VAL 68 HA -0.31 0.22 1.05 -0.75 4.13 4.34 2nngA1 VAL 68 HB -1.69 -0.06 0.22 -0.04 2.12 0.54 2nngA1 VAL 68 HG13 -0.31 -0.00 -0.09 -0.04 0.97 0.53 2nngA1 VAL 68 HG23 -0.47 0.00 -0.04 -0.04 0.95 0.40 2nngA1 GLU 69 H -0.19 0.71 0.42 -0.55 8.60 8.99 2nngA1 GLU 69 HA 0.02 0.22 0.88 -0.75 4.29 4.65 2nngA1 GLU 69 HB2 -0.08 -0.13 0.15 -0.04 2.09 1.99 2nngA1 GLU 69 HB3 -0.02 0.07 0.09 -0.04 1.99 2.09 2nngA1 GLU 69 HG2 -0.04 0.02 -0.06 -0.04 2.34 2.22 2nngA1 GLU 69 HG3 -0.07 0.03 -0.15 -0.04 2.34 2.10 2nngA1 PHE 70 H 0.22 0.70 0.36 -0.55 8.34 9.06 2nngA1 PHE 70 HA 0.03 0.14 1.08 -0.75 4.62 5.12 2nngA1 PHE 70 HB2 0.02 0.08 -0.20 -0.04 3.15 3.00 2nngA1 PHE 70 HB3 0.02 0.04 -0.11 -0.04 3.06 2.97 2nngA1 PHE 70 HD2 0.00 -0.02 -0.38 -0.04 7.28 6.84 2nngA1 PHE 70 HE2 0.07 0.03 -0.15 -0.04 7.38 7.29 2nngA1 PHE 70 HZ 0.53 -0.02 -0.15 -0.04 7.32 7.64 2nngA1 ASP 71 H 0.14 0.68 0.32 -0.55 8.40 8.99 2nngA1 ASP 71 HA 0.10 0.02 0.78 -0.75 4.63 4.77 2nngA1 ASP 71 HB2 0.06 0.03 0.14 -0.04 2.71 2.91 2nngA1 ASP 71 HB3 0.09 0.04 0.30 -0.04 2.70 3.10 2nngA1 ASP 72 H 0.16 0.20 0.25 -0.55 8.40 8.47 2nngA1 ASP 72 HA 0.13 0.24 1.00 -0.75 4.63 5.25 2nngA1 ASP 72 HB2 0.38 -0.05 0.14 -0.04 2.71 3.14 2nngA1 ASP 72 HB3 0.27 0.25 0.05 -0.04 2.70 3.23 2nngA1 SER 73 H 0.12 0.07 -0.14 -0.55 8.46 7.96 2nngA1 SER 73 HA 0.16 0.14 0.56 -0.75 4.49 4.61 2nngA1 SER 73 HB2 0.08 0.02 0.14 -0.04 3.95 4.15 2nngA1 SER 73 HB3 0.08 -0.03 0.11 -0.04 3.93 4.05 2nngA1 GLN 74 H 0.08 0.22 -0.27 -0.55 8.47 7.95 2nngA1 GLN 74 HA 0.04 0.18 0.50 -0.75 4.36 4.33 2nngA1 GLN 74 HB2 0.04 -0.02 -0.16 -0.04 2.15 1.96 2nngA1 GLN 74 HB3 0.02 -0.03 -0.03 -0.04 2.02 1.95 2nngA1 GLN 74 HG2 0.04 0.07 0.05 -0.04 2.40 2.51 2nngA1 GLN 74 HG3 0.05 -0.04 -0.54 -0.04 2.39 1.82 2nngA1 GLN 74 HE21 0.03 0.01 -0.06 -0.04 6.97 6.91 2nngA1 GLN 74 HE22 0.04 -0.05 -0.12 -0.04 7.69 7.52 2nngA1 ASP 75 H -0.01 0.17 0.03 -0.55 8.40 8.03 2nngA1 ASP 75 HA -0.07 0.10 0.33 -0.75 4.63 4.24 2nngA1 ASP 75 HB2 -0.03 0.00 0.14 -0.04 2.71 2.78 2nngA1 ASP 75 HB3 -0.04 0.01 0.07 -0.04 2.70 2.70 2nngA1 LYS 76 H 0.01 0.53 0.20 -0.55 8.42 8.60 2nngA1 LYS 76 HA 0.02 0.11 0.51 -0.75 4.32 4.21 2nngA1 LYS 76 HB2 0.05 0.07 0.11 -0.04 1.87 2.06 2nngA1 LYS 76 HB3 0.06 0.30 -0.06 -0.04 1.79 2.05 2nngA1 LYS 76 HG2 0.05 -0.03 -0.08 -0.04 1.46 1.35 2nngA1 LYS 76 HG3 0.06 0.00 0.03 -0.04 1.46 1.51 2nngA1 LYS 76 HD2 0.03 -0.02 -0.23 -0.04 1.69 1.42 2nngA1 LYS 76 HD3 0.03 -0.06 -0.13 -0.04 1.68 1.48 2nngA1 LYS 76 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.95 2nngA1 LYS 76 HE3 0.04 0.24 0.08 -0.04 2.99 3.31 2nngA1 ALA 77 H 0.00 0.17 -0.10 -0.55 8.40 7.92 2nngA1 ALA 77 HA 0.12 0.28 0.81 -0.75 4.34 4.79 2nngA1 ALA 77 HB3 -0.14 -0.00 0.03 -0.04 1.41 1.26 2nngA1 VAL 78 H 0.13 0.61 0.25 -0.55 8.24 8.68 2nngA1 VAL 78 HA 0.09 0.28 1.14 -0.75 4.13 4.89 2nngA1 VAL 78 HB -0.03 0.07 -0.01 -0.04 2.12 2.11 2nngA1 VAL 78 HG13 -0.06 -0.03 -0.34 -0.04 0.97 0.50 2nngA1 VAL 78 HG23 -0.02 0.00 -0.16 -0.04 0.95 0.73 2nngA1 LEU 79 H -0.03 0.71 0.38 -0.55 8.37 8.88 2nngA1 LEU 79 HA -0.20 0.24 0.96 -0.75 4.35 4.60 2nngA1 LEU 79 HB2 -0.64 -0.06 -0.09 -0.04 1.64 0.81 2nngA1 LEU 79 HB3 -0.52 -0.01 0.05 -0.04 1.64 1.12 2nngA1 LEU 79 HG -0.36 0.07 -0.21 -0.04 1.64 1.11 2nngA1 LEU 79 HD13 -0.30 0.03 -0.07 -0.04 0.93 0.54 2nngA1 LEU 79 HD23 -0.62 -0.01 -0.18 -0.04 0.89 0.04 2nngA1 LYS 80 H -0.15 0.65 0.35 -0.55 8.42 8.72 2nngA1 LYS 80 HA -0.05 0.24 0.76 -0.75 4.32 4.52 2nngA1 LYS 80 HB2 -0.06 -0.04 -0.06 -0.04 1.87 1.67 2nngA1 LYS 80 HB3 -0.04 -0.00 0.14 -0.04 1.79 1.85 2nngA1 LYS 80 HG2 -0.02 0.06 -0.05 -0.04 1.46 1.41 2nngA1 LYS 80 HG3 -0.05 -0.10 -0.46 -0.04 1.46 0.81 2nngA1 LYS 80 HD2 -0.04 -0.03 -0.13 -0.04 1.69 1.45 2nngA1 LYS 80 HD3 -0.04 -0.04 -0.14 -0.04 1.68 1.42 2nngA1 LYS 80 HE2 -0.04 0.05 -0.07 -0.04 2.99 2.90 2nngA1 LYS 80 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2nngA1 GLY 81 H -0.04 0.19 0.12 -0.55 8.43 8.14 2nngA1 GLY 81 HA2 -0.04 0.06 0.32 -0.51 4.01 3.84 2nngA1 GLY 81 HA3 -0.05 0.20 0.59 -0.51 4.01 4.23 2nngA1 GLY 82 H -0.01 0.42 -0.40 -0.55 8.43 7.89 2nngA1 GLY 82 HA2 0.13 0.24 0.26 -0.51 4.01 4.13 2nngA1 GLY 82 HA3 -0.13 0.01 0.41 -0.51 4.01 3.78 2nngA1 PRO 83 HA 0.02 0.09 0.46 -0.51 4.44 4.50 2nngA1 PRO 83 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 2nngA1 PRO 83 HB3 0.07 -0.02 0.02 -0.04 2.02 2.05 2nngA1 PRO 83 HG2 -0.15 0.05 -0.16 -0.04 2.03 1.74 2nngA1 PRO 83 HG3 -0.06 0.04 -0.06 -0.04 2.03 1.90 2nngA1 PRO 83 HD2 -0.25 0.16 0.14 -0.04 3.68 3.69 2nngA1 PRO 83 HD3 -0.14 0.04 0.10 -0.04 3.65 3.61 2nngA1 LEU 84 H -0.10 0.57 -0.42 -0.55 8.37 7.88 2nngA1 LEU 84 HA -0.05 0.05 0.35 -0.75 4.35 3.94 2nngA1 LEU 84 HB2 -0.11 0.01 -0.09 -0.04 1.64 1.41 2nngA1 LEU 84 HB3 -0.07 0.00 -0.25 -0.04 1.64 1.29 2nngA1 LEU 84 HG -0.28 0.00 -0.12 -0.04 1.64 1.20 2nngA1 LEU 84 HD13 -0.50 -0.02 -0.29 -0.04 0.93 0.08 2nngA1 LEU 84 HD23 -0.62 0.01 -0.20 -0.04 0.89 0.04 2nngA1 ASP 85 H 0.09 0.20 0.12 -0.55 8.40 8.26 2nngA1 ASP 85 HA 0.02 0.08 0.79 -0.75 4.63 4.76 2nngA1 ASP 85 HB2 0.02 0.04 0.06 -0.04 2.71 2.79 2nngA1 ASP 85 HB3 0.05 0.03 0.16 -0.04 2.70 2.90 2nngA1 GLY 86 H 0.01 0.14 0.09 -0.55 8.43 8.12 2nngA1 GLY 86 HA2 -0.04 -0.00 0.29 -0.51 4.01 3.75 2nngA1 GLY 86 HA3 -0.06 0.08 0.55 -0.51 4.01 4.07 2nngA1 THR 87 H -0.15 0.13 0.21 -0.55 8.28 7.92 2nngA1 THR 87 HA -0.00 0.27 0.83 -0.75 4.39 4.74 2nngA1 THR 87 HB -0.14 -0.07 0.09 -0.04 4.32 4.16 2nngA1 THR 87 HG23 -0.10 0.01 -0.19 -0.04 1.22 0.89 2nngA1 TYR 88 H 0.08 0.60 0.29 -0.55 8.29 8.70 2nngA1 TYR 88 HA -0.20 0.26 0.80 -0.75 4.56 4.67 2nngA1 TYR 88 HB2 -0.18 0.10 0.06 -0.04 3.06 3.01 2nngA1 TYR 88 HB3 -0.05 -0.05 -0.29 -0.04 2.98 2.55 2nngA1 TYR 88 HD2 -0.05 -0.00 -0.47 -0.04 7.15 6.58 2nngA1 TYR 88 HE2 -0.03 0.07 -0.49 -0.04 6.85 6.36 2nngA1 ARG 89 H -0.56 0.70 0.33 -0.55 8.46 8.37 2nngA1 ARG 89 HA -0.14 0.16 0.79 -0.75 4.34 4.39 2nngA1 ARG 89 HB2 -0.78 -0.04 0.06 -0.04 1.90 1.09 2nngA1 ARG 89 HB3 -1.29 -0.04 0.10 -0.04 1.80 0.53 2nngA1 ARG 89 HG2 -0.15 0.17 -0.01 -0.04 1.67 1.64 2nngA1 ARG 89 HG3 -0.18 -0.11 0.05 -0.04 1.67 1.39 2nngA1 ARG 89 HD2 -0.28 0.05 -0.00 -0.04 3.22 2.94 2nngA1 ARG 89 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.09 2nngA1 LEU 90 H -0.01 0.64 0.36 -0.55 8.37 8.82 2nngA1 LEU 90 HA -0.36 0.17 0.53 -0.75 4.35 3.94 2nngA1 LEU 90 HB2 -0.19 -0.03 -0.04 -0.04 1.64 1.34 2nngA1 LEU 90 HB3 -0.31 -0.02 0.12 -0.04 1.64 1.38 2nngA1 LEU 90 HG -0.57 -0.01 -0.38 -0.04 1.64 0.64 2nngA1 LEU 90 HD13 -0.48 0.05 -0.10 -0.04 0.93 0.37 2nngA1 LEU 90 HD23 -1.33 -0.02 -0.13 -0.04 0.89 -0.64 2nngA1 ILE 91 H -0.01 0.62 0.49 -0.55 8.25 8.79 2nngA1 ILE 91 HA 0.21 0.15 0.94 -0.75 4.18 4.73 2nngA1 ILE 91 HB 0.57 -0.00 0.01 -0.04 1.89 2.43 2nngA1 ILE 91 HG12 -0.00 0.00 -0.13 -0.04 1.49 1.33 2nngA1 ILE 91 HG13 0.14 0.01 0.14 -0.04 1.21 1.46 2nngA1 ILE 91 HG23 0.24 0.03 -0.02 -0.04 0.93 1.14 2nngA1 ILE 91 HD13 -0.23 -0.02 -0.01 -0.04 0.88 0.59 2nngA1 GLN 92 H 0.04 0.37 0.40 -0.55 8.47 8.73 2nngA1 GLN 92 HA 0.27 0.26 0.81 -0.75 4.36 4.94 2nngA1 GLN 92 HB2 0.05 0.05 0.05 -0.04 2.15 2.26 2nngA1 GLN 92 HB3 0.05 0.04 -0.04 -0.04 2.02 2.02 2nngA1 GLN 92 HG2 -0.02 0.00 -0.15 -0.04 2.40 2.19 2nngA1 GLN 92 HG3 0.08 -0.10 -0.01 -0.04 2.39 2.32 2nngA1 GLN 92 HE21 0.04 0.02 -0.14 -0.04 6.97 6.85 2nngA1 GLN 92 HE22 -0.01 -0.01 -0.11 -0.04 7.69 7.51 2nngA1 PHE 93 H -0.09 0.54 0.44 -0.55 8.34 8.68 2nngA1 PHE 93 HA -0.03 0.32 0.85 -0.75 4.62 5.01 2nngA1 PHE 93 HB2 -0.16 0.09 0.12 -0.04 3.15 3.16 2nngA1 PHE 93 HB3 -0.03 -0.07 0.14 -0.04 3.06 3.05 2nngA1 PHE 93 HD2 0.01 0.02 -0.20 -0.04 7.28 7.07 2nngA1 PHE 93 HE2 0.53 -0.02 -0.11 -0.04 7.38 7.74 2nngA1 PHE 93 HZ -0.16 -0.02 -0.10 -0.04 7.32 7.00 2nngA1 HIS 94 H -0.23 0.59 0.43 -0.55 8.41 8.65 2nngA1 HIS 94 HA -0.12 0.16 0.77 -0.75 4.63 4.68 2nngA1 HIS 94 HB2 -0.13 0.00 0.23 -0.04 3.26 3.32 2nngA1 HIS 94 HB3 -0.05 0.00 -0.09 -0.04 3.20 3.02 2nngA1 HIS 94 HD2 -0.32 0.14 -0.30 -0.04 6.97 6.45 2nngA1 HIS 94 HE1 0.26 -0.03 -0.12 -0.04 7.75 7.82 2nngA1 PHE 95 H 0.10 0.23 0.32 -0.55 8.34 8.44 2nngA1 PHE 95 HA 0.05 0.30 1.23 -0.75 4.62 5.44 2nngA1 PHE 95 HB2 0.20 -0.02 -0.04 -0.04 3.15 3.24 2nngA1 PHE 95 HB3 0.45 0.05 -0.00 -0.04 3.06 3.52 2nngA1 PHE 95 HD2 -0.13 0.01 -0.14 -0.04 7.28 6.97 2nngA1 PHE 95 HE2 0.32 0.00 -0.12 -0.04 7.38 7.55 2nngA1 PHE 95 HZ 0.18 -0.01 -0.10 -0.04 7.32 7.35 2nngA1 HIS 96 H 0.45 0.54 0.41 -0.55 8.41 9.27 2nngA1 HIS 96 HA 0.07 0.19 0.76 -0.75 4.63 4.90 2nngA1 HIS 96 HB2 0.21 -0.11 0.10 -0.04 3.26 3.43 2nngA1 HIS 96 HB3 0.21 0.11 -0.06 -0.04 3.20 3.42 2nngA1 HIS 96 HD2 -0.27 -0.03 -0.15 -0.04 6.97 6.48 2nngA1 HIS 96 HE1 0.38 -0.01 -0.10 -0.04 7.75 7.98 2nngA1 TRP 97 H -0.17 0.21 0.15 -0.55 7.97 7.61 2nngA1 TRP 97 HA 0.18 0.21 0.86 -0.75 4.62 5.11 2nngA1 TRP 97 HB2 0.18 0.05 0.19 -0.04 3.23 3.61 2nngA1 TRP 97 HB3 0.32 -0.04 -0.21 -0.04 3.23 3.25 2nngA1 TRP 97 HD1 0.16 0.25 -0.13 -0.04 7.22 7.45 2nngA1 TRP 97 HE1 0.08 0.43 -0.12 -0.04 10.20 10.55 2nngA1 TRP 97 HE3 0.24 -0.14 -0.55 -0.04 7.59 7.09 2nngA1 TRP 97 HZ2 -0.00 0.17 -0.05 -0.04 7.44 7.51 2nngA1 TRP 97 HZ3 -0.26 -0.04 -0.00 -0.04 7.13 6.78 2nngA1 TRP 97 HH2 0.02 -0.10 -0.04 -0.04 7.19 7.03 2nngA1 GLY 98 H 0.38 0.42 0.34 -0.55 8.43 9.03 2nngA1 GLY 98 HA2 0.36 0.01 0.78 -0.51 4.01 4.65 2nngA1 GLY 98 HA3 0.21 0.32 0.23 -0.51 4.01 4.25 2nngA1 SER 99 H 0.24 0.13 0.17 -0.55 8.46 8.45 2nngA1 SER 99 HA 0.20 0.20 0.66 -0.75 4.49 4.79 2nngA1 SER 99 HB2 0.12 0.02 0.07 -0.04 3.95 4.11 2nngA1 SER 99 HB3 0.15 0.04 0.04 -0.04 3.93 4.12 2nngA1 LEU 100 H 0.14 0.17 0.03 -0.55 8.37 8.17 2nngA1 LEU 100 HA 0.07 0.16 0.63 -0.75 4.35 4.46 2nngA1 LEU 100 HB2 0.07 -0.01 -0.02 -0.04 1.64 1.64 2nngA1 LEU 100 HB3 0.05 -0.09 0.08 -0.04 1.64 1.64 2nngA1 LEU 100 HG 0.08 -0.04 -0.45 -0.04 1.64 1.19 2nngA1 LEU 100 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 2nngA1 LEU 100 HD23 0.05 0.06 0.11 -0.04 0.89 1.07 2nngA1 ASP 101 H 0.03 0.15 0.14 -0.55 8.40 8.18 2nngA1 ASP 101 HA 0.04 0.15 0.21 -0.75 4.63 4.28 2nngA1 ASP 101 HB2 0.01 0.01 0.11 -0.04 2.71 2.79 2nngA1 ASP 101 HB3 0.01 -0.01 0.14 -0.04 2.70 2.79 2nngA1 GLY 102 H 0.01 -0.02 -0.31 -0.55 8.43 7.56 2nngA1 GLY 102 HA2 -0.05 0.13 0.38 -0.51 4.01 3.95 2nngA1 GLY 102 HA3 -0.03 -0.03 0.29 -0.51 4.01 3.73 2nngA1 GLN 103 H -0.02 0.46 -0.36 -0.55 8.47 8.01 2nngA1 GLN 103 HA -0.29 0.13 0.51 -0.75 4.36 3.96 2nngA1 GLN 103 HB2 -0.44 0.02 0.07 -0.04 2.15 1.75 2nngA1 GLN 103 HB3 -0.07 0.08 -0.14 -0.04 2.02 1.85 2nngA1 GLN 103 HG2 0.09 -0.09 -0.06 -0.04 2.40 2.30 2nngA1 GLN 103 HG3 0.23 -0.05 -0.15 -0.04 2.39 2.37 2nngA1 GLN 103 HE21 0.28 0.06 -0.01 -0.04 6.97 7.25 2nngA1 GLN 103 HE22 0.40 -0.11 0.02 -0.04 7.69 7.96 2nngA1 GLY 104 H -0.98 0.20 0.01 -0.55 8.43 7.12 2nngA1 GLY 104 HA2 -0.33 -0.06 -0.14 -0.51 4.01 2.97 2nngA1 GLY 104 HA3 -0.00 0.32 0.59 -0.51 4.01 4.40 2nngA1 SER 105 H -0.17 0.39 -0.10 -0.55 8.46 8.03 2nngA1 SER 105 HA 0.16 0.05 0.41 -0.75 4.49 4.35 2nngA1 SER 105 HB2 0.44 -0.02 0.03 -0.04 3.95 4.35 2nngA1 SER 105 HB3 0.31 -0.02 -0.08 -0.04 3.93 4.10 2nngA1 GLU 106 H 0.17 -0.01 0.08 -0.55 8.60 8.30 2nngA1 GLU 106 HA 0.14 0.31 0.68 -0.75 4.29 4.67 2nngA1 GLU 106 HB2 0.05 -0.16 0.13 -0.04 2.09 2.08 2nngA1 GLU 106 HB3 -0.10 0.11 0.03 -0.04 1.99 1.99 2nngA1 GLU 106 HG2 0.18 0.04 -0.06 -0.04 2.34 2.46 2nngA1 GLU 106 HG3 -0.07 -0.04 0.01 -0.04 2.34 2.20 2nngA1 HIS 107 H 0.16 -0.01 0.06 -0.55 8.41 8.08 2nngA1 HIS 107 HA 0.01 0.22 0.68 -0.75 4.63 4.79 2nngA1 HIS 107 HB2 0.26 -0.09 0.00 -0.04 3.26 3.40 2nngA1 HIS 107 HB3 0.21 0.08 0.01 -0.04 3.20 3.45 2nngA1 HIS 107 HD2 -0.13 0.11 0.04 -0.04 6.97 6.95 2nngA1 HIS 107 HE1 -2.25 0.05 -0.08 -0.04 7.75 5.43 2nngA1 THR 108 H 0.08 0.34 0.26 -0.55 8.28 8.41 2nngA1 THR 108 HA -0.03 0.30 0.71 -0.75 4.39 4.62 2nngA1 THR 108 HB -0.09 -0.07 -0.41 -0.04 4.32 3.71 2nngA1 THR 108 HG23 -0.07 0.05 -0.41 -0.04 1.22 0.75 2nngA1 VAL 109 H -0.14 0.61 0.11 -0.55 8.24 8.27 2nngA1 VAL 109 HA -0.22 0.22 1.02 -0.75 4.13 4.40 2nngA1 VAL 109 HB -0.07 0.01 0.14 -0.04 2.12 2.16 2nngA1 VAL 109 HG13 -0.07 0.00 -0.03 -0.04 0.97 0.83 2nngA1 VAL 109 HG23 -0.10 0.02 -0.19 -0.04 0.95 0.64 2nngA1 ASP 110 H -0.14 0.69 0.23 -0.55 8.40 8.63 2nngA1 ASP 110 HA -0.06 -0.00 0.36 -0.75 4.63 4.17 2nngA1 ASP 110 HB2 -0.03 0.16 0.03 -0.04 2.71 2.83 2nngA1 ASP 110 HB3 -0.00 0.03 0.25 -0.04 2.70 2.93 2nngA1 LYS 111 H -0.08 0.03 -0.46 -0.55 8.42 7.35 2nngA1 LYS 111 HA -0.07 -0.00 0.10 -0.75 4.32 3.60 2nngA1 LYS 111 HB2 -0.05 0.21 0.07 -0.04 1.87 2.06 2nngA1 LYS 111 HB3 -0.05 0.01 0.10 -0.04 1.79 1.80 2nngA1 LYS 111 HG2 -0.04 -0.15 -0.36 -0.04 1.46 0.86 2nngA1 LYS 111 HG3 -0.03 0.03 -0.12 -0.04 1.46 1.30 2nngA1 LYS 111 HD2 -0.03 0.05 -0.03 -0.04 1.69 1.63 2nngA1 LYS 111 HD3 -0.05 -0.05 -0.06 -0.04 1.68 1.48 2nngA1 LYS 111 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 2nngA1 LYS 111 HE3 -0.04 -0.05 -0.09 -0.04 2.99 2.78 2nngA1 LYS 112 H -0.12 0.52 -0.63 -0.55 8.42 7.63 2nngA1 LYS 112 HA -0.16 0.07 0.47 -0.75 4.32 3.95 2nngA1 LYS 112 HB2 -0.18 0.03 0.08 -0.04 1.87 1.76 2nngA1 LYS 112 HB3 -0.25 -0.00 0.15 -0.04 1.79 1.64 2nngA1 LYS 112 HG2 -0.57 0.05 -0.47 -0.04 1.46 0.43 2nngA1 LYS 112 HG3 -0.30 0.00 -0.02 -0.04 1.46 1.10 2nngA1 LYS 112 HD2 -0.28 -0.01 -0.03 -0.04 1.69 1.32 2nngA1 LYS 112 HD3 -0.61 -0.04 -0.08 -0.04 1.68 0.92 2nngA1 LYS 112 HE2 -0.85 -0.05 -0.07 -0.04 2.99 1.99 2nngA1 LYS 112 HE3 -1.10 0.07 -0.21 -0.04 2.99 1.71 2nngA1 LYS 113 H -0.20 0.21 0.23 -0.55 8.42 8.11 2nngA1 LYS 113 HA -0.17 0.14 0.77 -0.75 4.32 4.30 2nngA1 LYS 113 HB2 -0.20 0.17 0.19 -0.04 1.87 1.99 2nngA1 LYS 113 HB3 -0.31 -0.08 0.03 -0.04 1.79 1.39 2nngA1 LYS 113 HG2 -0.27 0.07 -0.07 -0.04 1.46 1.15 2nngA1 LYS 113 HG3 -0.16 0.06 -0.03 -0.04 1.46 1.29 2nngA1 LYS 113 HD2 -0.14 0.02 0.09 -0.04 1.69 1.62 2nngA1 LYS 113 HD3 -0.44 -0.10 0.09 -0.04 1.68 1.18 2nngA1 LYS 113 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2nngA1 LYS 113 HE3 -0.16 0.04 -0.05 -0.04 2.99 2.79 2nngA1 TYR 114 H 0.04 0.16 0.09 -0.55 8.29 8.03 2nngA1 TYR 114 HA -0.08 0.15 0.79 -0.75 4.56 4.67 2nngA1 TYR 114 HB2 0.06 0.01 0.12 -0.04 3.06 3.21 2nngA1 TYR 114 HB3 0.06 0.21 0.21 -0.04 2.98 3.42 2nngA1 TYR 114 HD2 -0.44 0.02 -0.10 -0.04 7.15 6.59 2nngA1 TYR 114 HE2 -0.39 -0.01 -0.08 -0.04 6.85 6.33 2nngA1 ALA 115 H 0.17 0.22 0.30 -0.55 8.40 8.55 2nngA1 ALA 115 HA 0.05 0.25 0.35 -0.75 4.34 4.23 2nngA1 ALA 115 HB3 0.07 -0.02 0.09 -0.04 1.41 1.51 2nngA1 ALA 116 H 0.23 0.32 -0.03 -0.55 8.40 8.37 2nngA1 ALA 116 HA 0.30 0.24 0.38 -0.75 4.34 4.51 2nngA1 ALA 116 HB3 0.33 0.00 -0.04 -0.04 1.41 1.67 2nngA1 GLU 117 H 0.39 0.65 0.31 -0.55 8.60 9.40 2nngA1 GLU 117 HA 0.19 0.21 0.85 -0.75 4.29 4.79 2nngA1 GLU 117 HB2 0.28 -0.06 -0.10 -0.04 2.09 2.16 2nngA1 GLU 117 HB3 0.15 0.01 0.13 -0.04 1.99 2.24 2nngA1 GLU 117 HG2 0.05 0.10 -0.19 -0.04 2.34 2.25 2nngA1 GLU 117 HG3 -0.05 0.03 -0.11 -0.04 2.34 2.17 2nngA1 LEU 118 H 0.07 0.75 0.36 -0.55 8.37 9.01 2nngA1 LEU 118 HA -0.43 0.20 0.93 -0.75 4.35 4.29 2nngA1 LEU 118 HB2 -0.08 -0.04 0.04 -0.04 1.64 1.52 2nngA1 LEU 118 HB3 -0.02 0.04 0.22 -0.04 1.64 1.84 2nngA1 LEU 118 HG -0.19 -0.00 -0.31 -0.04 1.64 1.10 2nngA1 LEU 118 HD13 -0.88 0.02 -0.06 -0.04 0.93 -0.02 2nngA1 LEU 118 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.65 2nngA1 HIS 119 H -0.34 0.78 0.41 -0.55 8.41 8.71 2nngA1 HIS 119 HA 0.04 0.27 0.90 -0.75 4.63 5.08 2nngA1 HIS 119 HB2 -0.77 -0.01 0.09 -0.04 3.26 2.54 2nngA1 HIS 119 HB3 0.01 -0.01 -0.11 -0.04 3.20 3.05 2nngA1 HIS 119 HD2 0.31 0.15 -0.16 -0.04 6.97 7.22 2nngA1 HIS 119 HE1 0.11 0.03 -0.08 -0.04 7.75 7.76 2nngA1 LEU 120 H 0.08 0.76 0.28 -0.55 8.37 8.95 2nngA1 LEU 120 HA 0.04 0.12 0.98 -0.75 4.35 4.73 2nngA1 LEU 120 HB2 0.18 0.00 0.23 -0.04 1.64 2.01 2nngA1 LEU 120 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 2nngA1 LEU 120 HG -0.06 -0.04 -0.16 -0.04 1.64 1.34 2nngA1 LEU 120 HD13 0.05 0.03 -0.10 -0.04 0.93 0.88 2nngA1 LEU 120 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 2nngA1 VAL 121 H -0.04 0.74 0.42 -0.55 8.24 8.81 2nngA1 VAL 121 HA 0.02 0.16 0.76 -0.75 4.13 4.31 2nngA1 VAL 121 HB 0.11 -0.07 0.19 -0.04 2.12 2.32 2nngA1 VAL 121 HG13 0.25 0.00 -0.14 -0.04 0.97 1.04 2nngA1 VAL 121 HG23 0.22 0.03 -0.14 -0.04 0.95 1.01 2nngA1 HIS 122 H 0.20 0.53 0.34 -0.55 8.41 8.94 2nngA1 HIS 122 HA 0.12 0.29 1.00 -0.75 4.63 5.28 2nngA1 HIS 122 HB2 0.06 0.00 -0.06 -0.04 3.26 3.23 2nngA1 HIS 122 HB3 0.04 -0.08 -0.52 -0.04 3.20 2.59 2nngA1 HIS 122 HD2 0.03 -0.02 -0.28 -0.04 6.97 6.66 2nngA1 HIS 122 HE1 0.04 -0.03 -0.10 -0.04 7.75 7.61 2nngA1 TRP 123 H -0.08 0.51 0.30 -0.55 7.97 8.15 2nngA1 TRP 123 HA 0.14 0.33 1.17 -0.75 4.62 5.51 2nngA1 TRP 123 HB2 0.03 0.07 0.02 -0.04 3.23 3.31 2nngA1 TRP 123 HB3 0.17 -0.00 -0.04 -0.04 3.23 3.32 2nngA1 TRP 123 HD1 0.28 -0.01 -0.03 -0.04 7.22 7.42 2nngA1 TRP 123 HE1 0.11 0.03 -0.04 -0.04 10.20 10.26 2nngA1 TRP 123 HE3 0.02 0.23 -0.61 -0.04 7.59 7.19 2nngA1 TRP 123 HZ2 0.06 0.21 0.02 -0.04 7.44 7.69 2nngA1 TRP 123 HZ3 0.01 -0.09 -0.32 -0.04 7.13 6.69 2nngA1 TRP 123 HH2 0.03 0.15 -0.11 -0.04 7.19 7.22 2nngA1 ASN 124 H 0.15 0.84 0.32 -0.55 8.53 9.29 2nngA1 ASN 124 HA -0.85 0.15 0.64 -0.75 4.76 3.95 2nngA1 ASN 124 HB2 -0.53 0.20 0.09 -0.04 2.88 2.60 2nngA1 ASN 124 HB3 0.05 -0.07 0.25 -0.04 2.79 2.99 2nngA1 ASN 124 HD21 -0.19 -0.03 0.03 -0.04 7.03 6.80 2nngA1 ASN 124 HD22 -0.04 0.46 0.08 -0.04 7.74 8.20 2nngA1 THR 125 H -0.39 0.68 0.45 -0.55 8.28 8.48 2nngA1 THR 125 HA -0.03 0.05 0.20 -0.75 4.39 3.86 2nngA1 THR 125 HB -0.14 -0.01 0.11 -0.04 4.32 4.24 2nngA1 THR 125 HG23 -0.54 0.03 -0.01 -0.04 1.22 0.66 2nngA1 LYS 127 H -0.31 0.11 -0.39 -0.55 8.42 7.27 2nngA1 LYS 127 HA -0.14 0.09 0.42 -0.75 4.32 3.93 2nngA1 LYS 127 HB2 -0.27 0.01 0.11 -0.04 1.87 1.69 2nngA1 LYS 127 HB3 -0.29 -0.05 0.08 -0.04 1.79 1.49 2nngA1 LYS 127 HG2 -0.98 -0.00 -0.07 -0.04 1.46 0.36 2nngA1 LYS 127 HG3 -1.31 0.04 -0.26 -0.04 1.46 -0.11 2nngA1 LYS 127 HD2 -0.26 -0.04 -0.01 -0.04 1.69 1.34 2nngA1 LYS 127 HD3 -0.36 0.07 -0.03 -0.04 1.68 1.32 2nngA1 LYS 127 HE2 -0.28 0.02 -0.07 -0.04 2.99 2.62 2nngA1 LYS 127 HE3 -0.16 -0.03 -0.03 -0.04 2.99 2.74 2nngA1 TYR 128 H -0.02 0.47 -0.34 -0.55 8.29 7.85 2nngA1 TYR 128 HA 0.02 0.20 0.77 -0.75 4.56 4.80 2nngA1 TYR 128 HB2 0.06 0.08 -0.00 -0.04 3.06 3.15 2nngA1 TYR 128 HB3 -0.01 -0.06 -0.07 -0.04 2.98 2.80 2nngA1 TYR 128 HD2 -0.00 0.05 -0.01 -0.04 7.15 7.14 2nngA1 TYR 128 HE2 -0.02 0.06 -0.18 -0.04 6.85 6.67 2nngA1 GLY 129 H 0.30 0.30 -0.24 -0.55 8.43 8.25 2nngA1 GLY 129 HA2 0.24 0.06 0.34 -0.51 4.01 4.14 2nngA1 GLY 129 HA3 0.10 0.06 0.09 -0.51 4.01 3.75 2nngA1 ASP 130 H -0.10 0.50 -0.15 -0.55 8.40 8.10 2nngA1 ASP 130 HA -1.11 0.18 0.44 -0.75 4.63 3.38 2nngA1 ASP 130 HB2 -0.30 -0.07 0.18 -0.04 2.71 2.48 2nngA1 ASP 130 HB3 -0.18 0.19 -0.03 -0.04 2.70 2.64 2nngA1 PHE 131 H -0.80 0.22 0.12 -0.55 8.34 7.32 2nngA1 PHE 131 HA -0.50 0.11 0.41 -0.75 4.62 3.88 2nngA1 PHE 131 HB2 -0.74 0.05 0.10 -0.04 3.15 2.51 2nngA1 PHE 131 HB3 -0.35 -0.01 0.07 -0.04 3.06 2.73 2nngA1 PHE 131 HD2 -0.02 -0.01 -0.19 -0.04 7.28 7.02 2nngA1 PHE 131 HE2 0.04 0.03 -0.12 -0.04 7.38 7.28 2nngA1 PHE 131 HZ 0.02 0.03 -0.09 -0.04 7.32 7.24 2nngA1 GLY 132 H -0.10 0.08 -0.14 -0.55 8.43 7.73 2nngA1 GLY 132 HA2 -0.03 0.12 0.38 -0.51 4.01 3.98 2nngA1 GLY 132 HA3 -0.04 0.05 0.24 -0.51 4.01 3.75 2nngA1 LYS 133 H -0.14 0.06 -0.30 -0.55 8.42 7.49 2nngA1 LYS 133 HA -0.10 0.12 0.58 -0.75 4.32 4.16 2nngA1 LYS 133 HB2 -0.04 0.11 0.16 -0.04 1.87 2.06 2nngA1 LYS 133 HB3 -0.04 0.02 0.06 -0.04 1.79 1.79 2nngA1 LYS 133 HG2 -0.06 -0.13 -0.03 -0.04 1.46 1.21 2nngA1 LYS 133 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 2nngA1 LYS 133 HD2 -0.04 0.03 0.03 -0.04 1.69 1.67 2nngA1 LYS 133 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.59 2nngA1 LYS 133 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2nngA1 LYS 133 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2nngA1 ALA 134 H -0.18 0.37 -0.15 -0.55 8.40 7.90 2nngA1 ALA 134 HA -0.17 0.01 0.43 -0.75 4.34 3.85 2nngA1 ALA 134 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 2nngA1 VAL 135 H -0.33 0.40 -0.31 -0.55 8.24 7.45 2nngA1 VAL 135 HA -0.21 0.13 0.44 -0.75 4.13 3.75 2nngA1 VAL 135 HB -0.15 -0.04 0.14 -0.04 2.12 2.03 2nngA1 VAL 135 HG13 -0.60 0.02 -0.06 -0.04 0.97 0.29 2nngA1 VAL 135 HG23 -0.14 0.01 0.00 -0.04 0.95 0.78 2nngA1 GLN 136 H -0.21 0.42 -0.76 -0.55 8.47 7.38 2nngA1 GLN 136 HA -0.10 0.13 0.81 -0.75 4.36 4.45 2nngA1 GLN 136 HB2 -0.16 0.15 0.09 -0.04 2.15 2.19 2nngA1 GLN 136 HB3 -0.10 -0.08 0.16 -0.04 2.02 1.95 2nngA1 GLN 136 HG2 -0.07 -0.01 -0.00 -0.04 2.40 2.28 2nngA1 GLN 136 HG3 -0.10 0.10 -0.15 -0.04 2.39 2.20 2nngA1 GLN 136 HE21 -0.05 -0.10 -0.06 -0.04 6.97 6.72 2nngA1 GLN 136 HE22 -0.07 0.28 -0.05 -0.04 7.69 7.81 2nngA1 GLN 137 H -0.21 0.45 -0.06 -0.55 8.47 8.11 2nngA1 GLN 137 HA -0.19 0.20 0.91 -0.75 4.36 4.53 2nngA1 GLN 137 HB2 -0.41 -0.01 0.05 -0.04 2.15 1.74 2nngA1 GLN 137 HB3 -0.37 -0.08 0.02 -0.04 2.02 1.55 2nngA1 GLN 137 HG2 -0.73 0.16 -0.00 -0.04 2.40 1.78 2nngA1 GLN 137 HG3 -2.64 -0.08 -0.06 -0.04 2.39 -0.43 2nngA1 GLN 137 HE21 -0.19 -0.04 -0.07 -0.04 6.97 6.63 2nngA1 GLN 137 HE22 -0.34 0.17 -0.08 -0.04 7.69 7.40 2nngA1 PRO 138 HA -0.01 0.39 0.49 -0.51 4.44 4.80 2nngA1 PRO 138 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 2nngA1 PRO 138 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 2nngA1 PRO 138 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 2nngA1 PRO 138 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 2nngA1 PRO 138 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 2nngA1 PRO 138 HD3 -0.05 0.19 0.19 -0.04 3.65 3.95 2nngA1 ASP 139 H 0.05 0.04 -0.32 -0.55 8.40 7.62 2nngA1 ASP 139 HA 0.09 0.28 0.82 -0.75 4.63 5.07 2nngA1 ASP 139 HB2 0.18 -0.01 0.16 -0.04 2.71 3.00 2nngA1 ASP 139 HB3 0.10 0.04 -0.02 -0.04 2.70 2.77 2nngA1 GLY 140 H 0.03 0.52 -0.29 -0.55 8.43 8.14 2nngA1 GLY 140 HA2 0.25 -0.07 0.44 -0.51 4.01 4.12 2nngA1 GLY 140 HA3 -0.02 0.41 0.36 -0.51 4.01 4.25 2nngA1 LEU 141 H 0.09 0.27 -0.12 -0.55 8.37 8.06 2nngA1 LEU 141 HA 0.26 0.20 1.10 -0.75 4.35 5.16 2nngA1 LEU 141 HB2 -0.06 0.05 -0.09 -0.04 1.64 1.50 2nngA1 LEU 141 HB3 0.01 0.00 -0.05 -0.04 1.64 1.56 2nngA1 LEU 141 HG -0.12 -0.01 -0.34 -0.04 1.64 1.12 2nngA1 LEU 141 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.69 2nngA1 LEU 141 HD23 -0.15 0.03 -0.17 -0.04 0.89 0.55 2nngA1 ALA 142 H 0.14 0.64 0.24 -0.55 8.40 8.86 2nngA1 ALA 142 HA -0.34 0.34 0.78 -0.75 4.34 4.36 2nngA1 ALA 142 HB3 -0.64 -0.01 -0.08 -0.04 1.41 0.63 2nngA1 VAL 143 H -0.58 0.52 0.14 -0.55 8.24 7.76 2nngA1 VAL 143 HA -0.14 0.31 1.07 -0.75 4.13 4.61 2nngA1 VAL 143 HB -2.08 -0.01 0.00 -0.04 2.12 -0.01 2nngA1 VAL 143 HG13 -0.31 -0.00 -0.29 -0.04 0.97 0.32 2nngA1 VAL 143 HG23 -0.45 -0.02 -0.21 -0.04 0.95 0.23 2nngA1 LEU 144 H 0.07 0.61 0.28 -0.55 8.37 8.78 2nngA1 LEU 144 HA -0.02 0.31 0.92 -0.75 4.35 4.80 2nngA1 LEU 144 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.59 2nngA1 LEU 144 HB3 0.15 -0.08 0.22 -0.04 1.64 1.89 2nngA1 LEU 144 HG 0.02 0.00 -0.19 -0.04 1.64 1.43 2nngA1 LEU 144 HD13 -0.08 0.06 -0.01 -0.04 0.93 0.85 2nngA1 LEU 144 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.74 2nngA1 GLY 145 H 0.13 0.74 0.44 -0.55 8.43 9.20 2nngA1 GLY 145 HA2 0.30 0.40 1.08 -0.51 4.01 5.28 2nngA1 GLY 145 HA3 0.25 -0.06 0.35 -0.51 4.01 4.04 2nngA1 ILE 146 H 0.01 0.60 0.37 -0.55 8.25 8.68 2nngA1 ILE 146 HA -0.12 0.14 0.94 -0.75 4.18 4.38 2nngA1 ILE 146 HB -0.00 -0.06 0.11 -0.04 1.89 1.90 2nngA1 ILE 146 HG12 -0.01 0.05 -0.13 -0.04 1.49 1.36 2nngA1 ILE 146 HG13 0.01 -0.05 -0.54 -0.04 1.21 0.58 2nngA1 ILE 146 HG23 0.02 0.07 -0.01 -0.04 0.93 0.97 2nngA1 ILE 146 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 2nngA1 PHE 147 H -0.14 0.25 0.11 -0.55 8.34 8.01 2nngA1 PHE 147 HA -0.03 0.14 0.78 -0.75 4.62 4.76 2nngA1 PHE 147 HB2 -0.53 0.00 0.05 -0.04 3.15 2.63 2nngA1 PHE 147 HB3 -1.08 -0.00 0.01 -0.04 3.06 1.94 2nngA1 PHE 147 HD2 -0.05 0.09 -0.02 -0.04 7.28 7.26 2nngA1 PHE 147 HE2 0.24 0.07 -0.15 -0.04 7.38 7.51 2nngA1 PHE 147 HZ 0.14 -0.03 -0.29 -0.04 7.32 7.09 2nngA1 LEU 148 H 0.22 0.63 0.28 -0.55 8.37 8.95 2nngA1 LEU 148 HA 0.10 0.34 0.95 -0.75 4.35 4.99 2nngA1 LEU 148 HB2 0.18 -0.07 -0.03 -0.04 1.64 1.67 2nngA1 LEU 148 HB3 0.07 -0.02 -0.16 -0.04 1.64 1.49 2nngA1 LEU 148 HG 0.13 0.04 -0.15 -0.04 1.64 1.62 2nngA1 LEU 148 HD13 0.27 -0.00 -0.44 -0.04 0.93 0.72 2nngA1 LEU 148 HD23 0.12 -0.02 -0.18 -0.04 0.89 0.78 2nngA1 LYS 149 H 0.10 0.71 0.30 -0.55 8.42 8.98 2nngA1 LYS 149 HA 0.16 0.06 0.88 -0.75 4.32 4.67 2nngA1 LYS 149 HB2 0.11 0.02 0.09 -0.04 1.87 2.06 2nngA1 LYS 149 HB3 0.30 0.02 -0.00 -0.04 1.79 2.07 2nngA1 LYS 149 HG2 0.10 0.14 -0.16 -0.04 1.46 1.50 2nngA1 LYS 149 HG3 0.07 -0.07 -0.31 -0.04 1.46 1.11 2nngA1 LYS 149 HD2 0.16 0.02 -0.08 -0.04 1.69 1.75 2nngA1 LYS 149 HD3 0.08 -0.00 -0.16 -0.04 1.68 1.56 2nngA1 LYS 149 HE2 0.04 -0.05 -0.12 -0.04 2.99 2.83 2nngA1 LYS 149 HE3 0.06 0.04 -0.05 -0.04 2.99 2.99 2nngA1 VAL 150 H 0.04 0.17 0.16 -0.55 8.24 8.06 2nngA1 VAL 150 HA -0.01 0.33 0.83 -0.75 4.13 4.54 2nngA1 VAL 150 HB 0.00 -0.00 0.17 -0.04 2.12 2.25 2nngA1 VAL 150 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.77 2nngA1 VAL 150 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 2nngA1 GLY 151 H -0.00 0.78 0.10 -0.55 8.43 8.76 2nngA1 GLY 151 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 2nngA1 GLY 151 HA3 0.01 -0.00 0.38 -0.51 4.01 3.89 2nngA1 SER 152 H 0.01 0.14 0.04 -0.55 8.46 8.10 2nngA1 SER 152 HA -0.00 0.04 0.53 -0.75 4.49 4.31 2nngA1 SER 152 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 2nngA1 SER 152 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 2nngA1 ALA 153 H -0.00 0.09 0.11 -0.55 8.40 8.06 2nngA1 ALA 153 HA -0.01 -0.21 0.44 -0.75 4.34 3.81 2nngA1 ALA 153 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 2nngA1 LYS 154 H 0.00 -0.01 0.21 -0.55 8.42 8.07 2nngA1 LYS 154 HA 0.03 0.28 0.90 -0.75 4.32 4.77 2nngA1 LYS 154 HB2 0.03 0.42 0.20 -0.04 1.87 2.49 2nngA1 LYS 154 HB3 0.05 -0.17 0.22 -0.04 1.79 1.85 2nngA1 LYS 154 HG2 0.09 0.04 -0.02 -0.04 1.46 1.53 2nngA1 LYS 154 HG3 0.08 -0.19 -0.06 -0.04 1.46 1.24 2nngA1 LYS 154 HD2 0.04 -0.03 0.09 -0.04 1.69 1.75 2nngA1 LYS 154 HD3 0.04 0.07 0.04 -0.04 1.68 1.79 2nngA1 LYS 154 HE2 0.06 0.02 -0.19 -0.04 2.99 2.85 2nngA1 LYS 154 HE3 0.06 0.27 -0.05 -0.04 2.99 3.23 2nngA1 PRO 155 HA 0.04 0.03 0.32 -0.51 4.44 4.32 2nngA1 PRO 155 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 2nngA1 PRO 155 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 2nngA1 PRO 155 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 2nngA1 PRO 155 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2nngA1 PRO 155 HD2 0.03 0.14 0.24 -0.04 3.68 4.05 2nngA1 PRO 155 HD3 0.02 0.42 0.25 -0.04 3.65 4.30 2nngA1 GLY 156 H 0.07 0.25 -0.14 -0.55 8.43 8.06 2nngA1 GLY 156 HA2 0.09 0.03 0.34 -0.51 4.01 3.96 2nngA1 GLY 156 HA3 0.09 0.19 0.28 -0.51 4.01 4.06 2nngA1 LEU 157 H 0.13 0.35 -0.49 -0.55 8.37 7.81 2nngA1 LEU 157 HA 0.33 0.16 0.72 -0.75 4.35 4.81 2nngA1 LEU 157 HB2 0.15 0.05 0.02 -0.04 1.64 1.81 2nngA1 LEU 157 HB3 0.08 0.08 0.07 -0.04 1.64 1.83 2nngA1 LEU 157 HG 0.10 -0.09 -0.06 -0.04 1.64 1.54 2nngA1 LEU 157 HD13 0.27 0.01 -0.01 -0.04 0.93 1.16 2nngA1 LEU 157 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.68 2nngA1 GLN 158 H 0.13 0.55 -0.11 -0.55 8.47 8.49 2nngA1 GLN 158 HA 0.07 -0.02 0.17 -0.75 4.36 3.83 2nngA1 GLN 158 HB2 0.06 0.01 0.13 -0.04 2.15 2.31 2nngA1 GLN 158 HB3 0.08 0.08 0.09 -0.04 2.02 2.22 2nngA1 GLN 158 HG2 0.03 0.02 -0.02 -0.04 2.40 2.39 2nngA1 GLN 158 HG3 0.04 0.01 -0.09 -0.04 2.39 2.31 2nngA1 GLN 158 HE21 -0.00 0.02 -0.07 -0.04 6.97 6.87 2nngA1 GLN 158 HE22 0.01 0.04 -0.05 -0.04 7.69 7.66 2nngA1 LYS 159 H 0.23 0.19 -0.25 -0.55 8.42 8.04 2nngA1 LYS 159 HA 0.14 0.06 0.40 -0.75 4.32 4.18 2nngA1 LYS 159 HB2 0.45 0.03 -0.02 -0.04 1.87 2.29 2nngA1 LYS 159 HB3 0.23 0.06 -0.07 -0.04 1.79 1.97 2nngA1 LYS 159 HG2 0.11 -0.02 -0.02 -0.04 1.46 1.49 2nngA1 LYS 159 HG3 0.15 -0.00 0.00 -0.04 1.46 1.57 2nngA1 LYS 159 HD2 0.09 0.04 -0.04 -0.04 1.69 1.74 2nngA1 LYS 159 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 2nngA1 LYS 159 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2nngA1 LYS 159 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 2nngA1 VAL 160 H 0.23 0.20 -0.37 -0.55 8.24 7.75 2nngA1 VAL 160 HA -0.15 0.08 0.44 -0.75 4.13 3.73 2nngA1 VAL 160 HB 0.13 0.16 0.12 -0.04 2.12 2.49 2nngA1 VAL 160 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.68 2nngA1 VAL 160 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 2nngA1 VAL 161 H 0.05 0.40 -0.05 -0.55 8.24 8.10 2nngA1 VAL 161 HA -0.07 0.04 0.33 -0.75 4.13 3.67 2nngA1 VAL 161 HB 0.02 0.06 0.13 -0.04 2.12 2.29 2nngA1 VAL 161 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 2nngA1 VAL 161 HG23 0.05 -0.00 -0.00 -0.04 0.95 0.96 2nngA1 ASP 162 H 0.03 0.59 -0.27 -0.55 8.40 8.20 2nngA1 ASP 162 HA -0.02 0.01 0.28 -0.75 4.63 4.16 2nngA1 ASP 162 HB2 0.06 0.10 0.07 -0.04 2.71 2.90 2nngA1 ASP 162 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67 2nngA1 VAL 163 H -0.07 0.44 -0.41 -0.55 8.24 7.65 2nngA1 VAL 163 HA -0.03 0.08 0.67 -0.75 4.13 4.09 2nngA1 VAL 163 HB 0.11 0.08 0.04 -0.04 2.12 2.31 2nngA1 VAL 163 HG13 -0.45 0.06 -0.12 -0.04 0.97 0.42 2nngA1 VAL 163 HG23 0.03 -0.01 0.01 -0.04 0.95 0.93 2nngA1 LEU 164 H -0.19 0.42 -0.23 -0.55 8.37 7.83 2nngA1 LEU 164 HA -0.31 0.04 0.21 -0.75 4.35 3.53 2nngA1 LEU 164 HB2 -0.19 0.09 0.04 -0.04 1.64 1.53 2nngA1 LEU 164 HB3 -0.26 0.03 -0.05 -0.04 1.64 1.31 2nngA1 LEU 164 HG -0.42 0.22 0.03 -0.04 1.64 1.42 2nngA1 LEU 164 HD13 -0.42 -0.01 -0.16 -0.04 0.93 0.30 2nngA1 LEU 164 HD23 -1.18 -0.03 -0.13 -0.04 0.89 -0.49 2nngA1 ASP 165 H -0.09 0.19 -0.33 -0.55 8.40 7.63 2nngA1 ASP 165 HA -0.06 0.09 0.36 -0.75 4.63 4.27 2nngA1 ASP 165 HB2 -0.04 0.06 0.00 -0.04 2.71 2.69 2nngA1 ASP 165 HB3 -0.03 0.00 -0.15 -0.04 2.70 2.48 2nngA1 SER 166 H -0.08 0.50 -0.47 -0.55 8.46 7.86 2nngA1 SER 166 HA -0.04 0.09 0.64 -0.75 4.49 4.42 2nngA1 SER 166 HB2 -0.03 -0.05 0.14 -0.04 3.95 3.97 2nngA1 SER 166 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.84 2nngA1 ILE 167 H -0.10 0.46 -0.39 -0.55 8.25 7.68 2nngA1 ILE 167 HA -0.05 0.14 0.80 -0.75 4.18 4.31 2nngA1 ILE 167 HB -0.07 -0.00 0.05 -0.04 1.89 1.82 2nngA1 ILE 167 HG12 -0.23 0.04 -0.19 -0.04 1.49 1.07 2nngA1 ILE 167 HG13 -0.19 0.15 -0.05 -0.04 1.21 1.08 2nngA1 ILE 167 HG23 -0.09 -0.01 -0.49 -0.04 0.93 0.30 2nngA1 ILE 167 HD13 -0.24 -0.04 -0.23 -0.04 0.88 0.33 2nngA1 LYS 168 H -0.04 0.16 -0.20 -0.55 8.42 7.79 2nngA1 LYS 168 HA -0.04 0.09 0.26 -0.75 4.32 3.88 2nngA1 LYS 168 HB2 -0.03 0.09 0.09 -0.04 1.87 1.98 2nngA1 LYS 168 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.70 2nngA1 LYS 168 HG2 -0.01 -0.05 -0.18 -0.04 1.46 1.18 2nngA1 LYS 168 HG3 -0.01 0.13 0.07 -0.04 1.46 1.60 2nngA1 LYS 168 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 2nngA1 LYS 168 HD3 -0.01 -0.07 -0.05 -0.04 1.68 1.51 2nngA1 LYS 168 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 2nngA1 LYS 168 HE3 -0.00 0.14 0.01 -0.04 2.99 3.10 2nngA1 THR 169 H -0.02 0.02 -0.21 -0.55 8.28 7.52 2nngA1 THR 169 HA 0.00 0.34 0.91 -0.75 4.39 4.89 2nngA1 THR 169 HB -0.00 0.01 -0.00 -0.04 4.32 4.29 2nngA1 THR 169 HG23 0.00 -0.03 -0.28 -0.04 1.22 0.87 2nngA1 LYS 170 H 0.00 0.66 0.02 -0.55 8.42 8.54 2nngA1 LYS 170 HA -0.02 -0.04 0.29 -0.75 4.32 3.79 2nngA1 LYS 170 HB2 -0.02 0.00 -0.07 -0.04 1.87 1.73 2nngA1 LYS 170 HB3 -0.03 0.00 -0.16 -0.04 1.79 1.57 2nngA1 LYS 170 HG2 -0.06 0.00 -0.32 -0.04 1.46 1.04 2nngA1 LYS 170 HG3 -0.10 -0.07 -0.39 -0.04 1.46 0.87 2nngA1 LYS 170 HD2 -0.14 0.00 0.05 -0.04 1.69 1.56 2nngA1 LYS 170 HD3 -0.07 0.00 -0.04 -0.04 1.68 1.53 2nngA1 LYS 170 HE2 -0.11 -0.05 -0.02 -0.04 2.99 2.76 2nngA1 LYS 170 HE3 -0.10 -0.05 -0.09 -0.04 2.99 2.71 2nngA1 GLY 171 H -0.02 0.70 0.37 -0.55 8.43 8.93 2nngA1 GLY 171 HA2 -0.02 -0.02 0.40 -0.51 4.01 3.86 2nngA1 GLY 171 HA3 -0.02 0.05 0.62 -0.51 4.01 4.15 2nngA1 LYS 172 H -0.02 0.48 -0.07 -0.55 8.42 8.26 2nngA1 LYS 172 HA -0.02 0.04 0.79 -0.75 4.32 4.38 2nngA1 LYS 172 HB2 -0.03 0.10 0.13 -0.04 1.87 2.03 2nngA1 LYS 172 HB3 -0.03 0.14 0.13 -0.04 1.79 1.99 2nngA1 LYS 172 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 2nngA1 LYS 172 HG3 -0.02 0.05 -0.07 -0.04 1.46 1.38 2nngA1 LYS 172 HD2 -0.02 -0.20 -0.03 -0.04 1.69 1.40 2nngA1 LYS 172 HD3 -0.02 0.14 0.05 -0.04 1.68 1.81 2nngA1 LYS 172 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2nngA1 LYS 172 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 2nngA1 SER 173 H -0.03 0.21 0.32 -0.55 8.46 8.42 2nngA1 SER 173 HA -0.05 0.28 1.04 -0.75 4.49 5.01 2nngA1 SER 173 HB2 -0.03 -0.00 0.10 -0.04 3.95 3.97 2nngA1 SER 173 HB3 -0.03 -0.01 -0.09 -0.04 3.93 3.76 2nngA1 ALA 174 H -0.05 0.55 0.39 -0.55 8.40 8.75 2nngA1 ALA 174 HA -0.01 0.10 0.81 -0.75 4.34 4.49 2nngA1 ALA 174 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 2nngA1 ASP 175 H 0.01 0.11 0.18 -0.55 8.40 8.16 2nngA1 ASP 175 HA 0.03 0.13 0.68 -0.75 4.63 4.71 2nngA1 ASP 175 HB2 0.01 0.00 0.19 -0.04 2.71 2.87 2nngA1 ASP 175 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 2nngA1 PHE 176 H 0.07 0.58 -0.07 -0.55 8.34 8.37 2nngA1 PHE 176 HA -0.04 0.16 0.50 -0.75 4.62 4.49 2nngA1 PHE 176 HB2 -0.10 0.08 -0.45 -0.04 3.15 2.63 2nngA1 PHE 176 HB3 -0.15 -0.09 -0.21 -0.04 3.06 2.57 2nngA1 PHE 176 HD2 -0.15 0.04 -0.05 -0.04 7.28 7.09 2nngA1 PHE 176 HE2 -0.47 0.06 -0.15 -0.04 7.38 6.77 2nngA1 PHE 176 HZ -0.29 -0.13 -0.42 -0.04 7.32 6.44 2nngA1 THR 177 H -0.07 0.10 -0.08 -0.55 8.28 7.68 2nngA1 THR 177 HA -0.07 0.30 0.47 -0.75 4.39 4.33 2nngA1 THR 177 HB -0.03 -0.00 0.10 -0.04 4.32 4.34 2nngA1 THR 177 HG23 -0.02 0.03 0.10 -0.04 1.22 1.29 2nngA1 ASN 178 H -0.03 0.21 0.20 -0.55 8.53 8.36 2nngA1 ASN 178 HA -0.01 0.07 0.31 -0.75 4.76 4.37 2nngA1 ASN 178 HB2 -0.06 0.17 -0.21 -0.04 2.88 2.74 2nngA1 ASN 178 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.85 2nngA1 ASN 178 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 2nngA1 ASN 178 HD22 -0.04 0.05 -0.27 -0.04 7.74 7.43 2nngA1 PHE 179 H 0.02 0.10 -0.29 -0.55 8.34 7.62 2nngA1 PHE 179 HA -0.07 0.09 0.73 -0.75 4.62 4.62 2nngA1 PHE 179 HB2 -0.59 0.08 -0.16 -0.04 3.15 2.44 2nngA1 PHE 179 HB3 -0.01 -0.02 -0.04 -0.04 3.06 2.94 2nngA1 PHE 179 HD2 0.29 -0.01 -0.22 -0.04 7.28 7.29 2nngA1 PHE 179 HE2 0.30 -0.02 -0.14 -0.04 7.38 7.48 2nngA1 PHE 179 HZ 0.25 0.08 -0.10 -0.04 7.32 7.50 2nngA1 ASP 180 H -0.77 0.18 0.08 -0.55 8.40 7.35 2nngA1 ASP 180 HA -0.07 0.25 0.61 -0.75 4.63 4.67 2nngA1 ASP 180 HB2 -0.13 0.11 0.01 -0.04 2.71 2.66 2nngA1 ASP 180 HB3 -0.25 -0.04 0.19 -0.04 2.70 2.56 2nngA1 PRO 181 HA 0.16 0.10 0.31 -0.51 4.44 4.50 2nngA1 PRO 181 HB2 -0.04 0.03 -0.04 -0.04 2.28 2.20 2nngA1 PRO 181 HB3 0.38 0.05 -0.01 -0.04 2.02 2.40 2nngA1 PRO 181 HG2 -0.19 -0.00 -0.01 -0.04 2.03 1.78 2nngA1 PRO 181 HG3 -0.39 0.05 -0.01 -0.04 2.03 1.65 2nngA1 PRO 181 HD2 0.08 0.14 0.24 -0.04 3.68 4.10 2nngA1 PRO 181 HD3 0.40 0.31 0.12 -0.04 3.65 4.44 2nngA1 ARG 182 H 0.05 0.12 -0.43 -0.55 8.46 7.64 2nngA1 ARG 182 HA 0.12 0.10 0.41 -0.75 4.34 4.20 2nngA1 ARG 182 HB2 0.01 0.01 -0.04 -0.04 1.90 1.85 2nngA1 ARG 182 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 2nngA1 ARG 182 HG2 0.09 0.02 -0.03 -0.04 1.67 1.71 2nngA1 ARG 182 HG3 0.18 -0.02 -0.06 -0.04 1.67 1.73 2nngA1 ARG 182 HD2 0.02 0.05 -0.04 -0.04 3.22 3.21 2nngA1 ARG 182 HD3 0.06 -0.16 -0.15 -0.04 3.22 2.94 2nngA1 GLY 183 H -0.06 0.40 -0.34 -0.55 8.43 7.88 2nngA1 GLY 183 HA2 0.01 0.08 0.43 -0.51 4.01 4.02 2nngA1 GLY 183 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 2nngA1 LEU 184 H 0.05 0.42 -0.60 -0.55 8.37 7.69 2nngA1 LEU 184 HA 0.09 0.08 0.73 -0.75 4.35 4.50 2nngA1 LEU 184 HB2 -0.01 0.15 -0.02 -0.04 1.64 1.72 2nngA1 LEU 184 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 2nngA1 LEU 184 HG 0.24 -0.03 -0.25 -0.04 1.64 1.56 2nngA1 LEU 184 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.55 2nngA1 LEU 184 HD23 0.30 0.00 -0.26 -0.04 0.89 0.89 2nngA1 LEU 185 H 0.03 0.30 -0.16 -0.55 8.37 7.99 2nngA1 LEU 185 HA 0.01 0.12 0.56 -0.75 4.35 4.29 2nngA1 LEU 185 HB2 -0.00 0.04 0.06 -0.04 1.64 1.69 2nngA1 LEU 185 HB3 -0.02 0.08 0.02 -0.04 1.64 1.68 2nngA1 LEU 185 HG 0.05 -0.02 0.05 -0.04 1.64 1.69 2nngA1 LEU 185 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 2nngA1 LEU 185 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 2nngA1 PRO 186 HA 0.00 0.07 0.57 -0.51 4.44 4.57 2nngA1 PRO 186 HB2 -0.02 -0.19 0.06 -0.04 2.28 2.09 2nngA1 PRO 186 HB3 0.01 0.13 -0.14 -0.04 2.02 1.97 2nngA1 PRO 186 HG2 -0.03 0.20 -0.01 -0.04 2.03 2.16 2nngA1 PRO 186 HG3 -0.01 0.23 0.08 -0.04 2.03 2.29 2nngA1 PRO 186 HD2 -0.01 0.05 0.17 -0.04 3.68 3.84 2nngA1 PRO 186 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 2nngA1 GLU 187 H -0.02 0.08 0.13 -0.55 8.60 8.25 2nngA1 GLU 187 HA -0.02 0.11 0.40 -0.75 4.29 4.03 2nngA1 GLU 187 HB2 -0.03 -0.06 0.16 -0.04 2.09 2.11 2nngA1 GLU 187 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.86 2nngA1 GLU 187 HG2 -0.02 0.02 0.04 -0.04 2.34 2.35 2nngA1 GLU 187 HG3 -0.01 0.01 0.07 -0.04 2.34 2.36 2nngA1 SER 188 H -0.05 0.03 -0.04 -0.55 8.46 7.87 2nngA1 SER 188 HA -0.06 0.13 0.66 -0.75 4.49 4.46 2nngA1 SER 188 HB2 -0.08 0.01 0.08 -0.04 3.95 3.92 2nngA1 SER 188 HB3 -0.10 0.01 0.10 -0.04 3.93 3.90 2nngA1 LEU 189 H -0.04 0.15 0.14 -0.55 8.37 8.07 2nngA1 LEU 189 HA -0.03 0.27 0.82 -0.75 4.35 4.67 2nngA1 LEU 189 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.66 2nngA1 LEU 189 HB3 0.01 -0.01 0.14 -0.04 1.64 1.74 2nngA1 LEU 189 HG -0.05 0.04 -0.12 -0.04 1.64 1.47 2nngA1 LEU 189 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 2nngA1 LEU 189 HD23 -0.07 0.03 -0.09 -0.04 0.89 0.72 2nngA1 ASP 190 H -0.11 -0.01 -0.12 -0.55 8.40 7.61 2nngA1 ASP 190 HA -0.10 0.07 0.44 -0.75 4.63 4.29 2nngA1 ASP 190 HB2 -0.45 -0.06 0.06 -0.04 2.71 2.22 2nngA1 ASP 190 HB3 -0.84 0.03 -0.03 -0.04 2.70 1.82 2nngA1 TYR 191 H -0.24 0.13 0.27 -0.55 8.29 7.89 2nngA1 TYR 191 HA -0.19 0.15 0.99 -0.75 4.56 4.76 2nngA1 TYR 191 HB2 0.04 0.08 -0.13 -0.04 3.06 3.00 2nngA1 TYR 191 HB3 -0.04 0.08 -0.40 -0.04 2.98 2.58 2nngA1 TYR 191 HD2 0.03 0.23 -0.26 -0.04 7.15 7.10 2nngA1 TYR 191 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.73 2nngA1 TRP 192 H 0.41 0.71 0.36 -0.55 7.97 8.90 2nngA1 TRP 192 HA 0.15 0.31 1.07 -0.75 4.62 5.39 2nngA1 TRP 192 HB2 0.19 -0.03 0.06 -0.04 3.23 3.41 2nngA1 TRP 192 HB3 0.16 0.04 0.01 -0.04 3.23 3.39 2nngA1 TRP 192 HD1 0.02 0.06 -0.21 -0.04 7.22 7.04 2nngA1 TRP 192 HE1 0.07 0.05 -0.10 -0.04 10.20 10.19 2nngA1 TRP 192 HE3 0.21 0.09 -0.16 -0.04 7.59 7.70 2nngA1 TRP 192 HZ2 0.24 -0.01 -0.06 -0.04 7.44 7.56 2nngA1 TRP 192 HZ3 0.33 0.13 -0.17 -0.04 7.13 7.37 2nngA1 TRP 192 HH2 0.15 0.03 -0.03 -0.04 7.19 7.30 2nngA1 THR 193 H 0.39 0.60 0.39 -0.55 8.28 9.11 2nngA1 THR 193 HA 0.32 0.28 0.98 -0.75 4.39 5.21 2nngA1 THR 193 HB 0.31 -0.07 -0.14 -0.04 4.32 4.38 2nngA1 THR 193 HG23 0.24 -0.01 -0.04 -0.04 1.22 1.37 2nngA1 TYR 194 H 0.09 0.50 0.34 -0.55 8.29 8.66 2nngA1 TYR 194 HA 0.12 0.14 0.54 -0.75 4.56 4.61 2nngA1 TYR 194 HB2 0.10 0.11 0.05 -0.04 3.06 3.28 2nngA1 TYR 194 HB3 0.12 -0.08 -0.15 -0.04 2.98 2.82 2nngA1 TYR 194 HD2 0.13 0.11 -0.29 -0.04 7.15 7.06 2nngA1 TYR 194 HE2 -0.02 0.04 -0.24 -0.04 6.85 6.59 2nngA1 PRO 195 HA -0.01 0.18 0.92 -0.51 4.44 5.02 2nngA1 PRO 195 HB2 0.09 0.11 0.04 -0.04 2.28 2.48 2nngA1 PRO 195 HB3 0.06 -0.03 0.14 -0.04 2.02 2.15 2nngA1 PRO 195 HG2 0.15 0.07 0.19 -0.04 2.03 2.41 2nngA1 PRO 195 HG3 0.10 -0.01 0.14 -0.04 2.03 2.22 2nngA1 PRO 195 HD2 0.27 0.09 0.28 -0.04 3.68 4.27 2nngA1 PRO 195 HD3 0.14 0.09 0.21 -0.04 3.65 4.05 2nngA1 GLY 196 H 0.09 0.84 0.28 -0.55 8.43 9.10 2nngA1 GLY 196 HA2 0.24 0.25 0.54 -0.51 4.01 4.54 2nngA1 GLY 196 HA3 0.35 -0.19 0.12 -0.51 4.01 3.77 2nngA1 SER 197 H 0.44 0.06 0.04 -0.55 8.46 8.45 2nngA1 SER 197 HA 0.14 0.26 0.97 -0.75 4.49 5.10 2nngA1 SER 197 HB2 0.09 0.12 -0.35 -0.04 3.95 3.77 2nngA1 SER 197 HB3 0.13 0.15 -0.25 -0.04 3.93 3.91 2nngA1 LEU 198 H 0.09 0.53 0.09 -0.55 8.37 8.52 2nngA1 LEU 198 HA 0.23 -0.01 0.59 -0.75 4.35 4.42 2nngA1 LEU 198 HB2 -0.02 -0.14 0.08 -0.04 1.64 1.52 2nngA1 LEU 198 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 2nngA1 LEU 198 HG 0.02 0.20 0.09 -0.04 1.64 1.91 2nngA1 LEU 198 HD13 -0.01 -0.06 -0.01 -0.04 0.93 0.81 2nngA1 LEU 198 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.89 2nngA1 THR 199 H 0.28 0.05 0.07 -0.55 8.28 8.13 2nngA1 THR 199 HA 0.14 0.39 0.61 -0.75 4.39 4.77 2nngA1 THR 199 HB 0.13 0.05 0.08 -0.04 4.32 4.54 2nngA1 THR 199 HG23 0.10 -0.02 -0.28 -0.04 1.22 0.98 2nngA1 THR 200 H -0.05 0.01 -0.20 -0.55 8.28 7.50 2nngA1 THR 200 HA -0.69 0.28 0.83 -0.75 4.39 4.06 2nngA1 THR 200 HB -1.13 0.08 0.04 -0.04 4.32 3.26 2nngA1 THR 200 HG23 0.29 -0.02 -0.18 -0.04 1.22 1.27 2nngA1 PRO 201 HA -1.18 -0.01 0.37 -0.51 4.44 3.10 2nngA1 PRO 201 HB2 -2.31 0.03 0.01 -0.04 2.28 -0.04 2nngA1 PRO 201 HB3 -2.99 0.06 0.03 -0.04 2.02 -0.93 2nngA1 PRO 201 HG2 -2.98 0.03 0.03 -0.04 2.03 -0.93 2nngA1 PRO 201 HG3 -1.93 0.06 0.01 -0.04 2.03 0.12 2nngA1 PRO 201 HD2 -4.13 0.11 0.13 -0.04 3.68 -0.26 2nngA1 PRO 201 HD3 -3.31 0.19 0.09 -0.04 3.65 0.58 2nngA1 PRO 202 HA -0.92 0.07 0.28 -0.51 4.44 3.36 2nngA1 PRO 202 HB2 -0.05 0.03 0.11 -0.04 2.28 2.33 2nngA1 PRO 202 HB3 -0.07 0.05 0.08 -0.04 2.02 2.04 2nngA1 PRO 202 HG2 -0.10 -0.04 0.03 -0.04 2.03 1.89 2nngA1 PRO 202 HG3 -0.06 0.03 0.07 -0.04 2.03 2.03 2nngA1 PRO 202 HD2 -0.17 0.08 0.26 -0.04 3.68 3.81 2nngA1 PRO 202 HD3 -0.20 0.11 0.16 -0.04 3.65 3.68 2nngA1 LEU 203 H -0.32 0.54 0.09 -0.55 8.37 8.14 2nngA1 LEU 203 HA -0.10 0.25 0.13 -0.75 4.35 3.88 2nngA1 LEU 203 HB2 -0.08 0.04 -0.38 -0.04 1.64 1.18 2nngA1 LEU 203 HB3 -0.00 0.05 -0.05 -0.04 1.64 1.59 2nngA1 LEU 203 HG -0.53 -0.19 -0.61 -0.04 1.64 0.26 2nngA1 LEU 203 HD13 0.10 -0.00 -0.17 -0.04 0.93 0.81 2nngA1 LEU 203 HD23 -0.01 0.06 -0.39 -0.04 0.89 0.50 2nngA1 LEU 204 H -0.06 -0.04 -0.23 -0.55 8.37 7.49 2nngA1 LEU 204 HA -0.01 0.06 0.29 -0.75 4.35 3.93 2nngA1 LEU 204 HB2 -0.04 -0.09 0.07 -0.04 1.64 1.54 2nngA1 LEU 204 HB3 -0.04 0.11 0.02 -0.04 1.64 1.69 2nngA1 LEU 204 HG -0.06 -0.12 -0.14 -0.04 1.64 1.28 2nngA1 LEU 204 HD13 -0.04 0.05 0.03 -0.04 0.93 0.92 2nngA1 LEU 204 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2nngA1 GLU 205 H 0.01 0.10 0.11 -0.55 8.60 8.27 2nngA1 GLU 205 HA 0.06 0.33 0.51 -0.75 4.29 4.43 2nngA1 GLU 205 HB2 0.02 -0.10 0.11 -0.04 2.09 2.08 2nngA1 GLU 205 HB3 0.05 0.06 0.04 -0.04 1.99 2.09 2nngA1 GLU 205 HG2 0.07 0.24 -0.27 -0.04 2.34 2.34 2nngA1 GLU 205 HG3 0.04 0.07 -0.06 -0.04 2.34 2.35 2nngA1 VAL 207 HA -0.14 -0.08 0.12 -0.75 4.13 3.28 2nngA1 VAL 207 HB -0.07 -0.03 -0.43 -0.04 2.12 1.54 2nngA1 VAL 207 HG13 -1.16 -0.05 -0.55 -0.04 0.97 -0.83 2nngA1 VAL 207 HG23 -0.08 -0.00 -0.27 -0.04 0.95 0.55 2nngA1 THR 208 H -0.17 0.64 0.23 -0.55 8.28 8.43 2nngA1 THR 208 HA -0.11 0.16 0.90 -0.75 4.39 4.58 2nngA1 THR 208 HB -0.26 -0.06 0.18 -0.04 4.32 4.14 2nngA1 THR 208 HG23 -0.12 -0.01 -0.18 -0.04 1.22 0.87 2nngA1 TRP 209 H -0.11 0.62 0.21 -0.55 7.97 8.14 2nngA1 TRP 209 HA -0.16 0.12 0.78 -0.75 4.62 4.59 2nngA1 TRP 209 HB2 -0.97 0.12 0.09 -0.04 3.23 2.43 2nngA1 TRP 209 HB3 -0.21 -0.08 -0.10 -0.04 3.23 2.80 2nngA1 TRP 209 HD1 -0.35 0.08 -0.16 -0.04 7.22 6.75 2nngA1 TRP 209 HE1 0.01 0.41 -0.05 -0.04 10.20 10.53 2nngA1 TRP 209 HE3 -0.11 0.02 -0.10 -0.04 7.59 7.35 2nngA1 TRP 209 HZ2 -0.03 0.03 -0.06 -0.04 7.44 7.34 2nngA1 TRP 209 HZ3 -0.26 -0.04 -0.19 -0.04 7.13 6.59 2nngA1 TRP 209 HH2 -1.10 -0.04 -0.12 -0.04 7.19 5.89 2nngA1 ILE 210 H 0.04 0.67 0.32 -0.55 8.25 8.73 2nngA1 ILE 210 HA 0.08 0.26 0.88 -0.75 4.18 4.64 2nngA1 ILE 210 HB -0.18 -0.04 0.11 -0.04 1.89 1.75 2nngA1 ILE 210 HG12 -0.27 0.02 -0.13 -0.04 1.49 1.07 2nngA1 ILE 210 HG13 -0.20 0.01 -0.62 -0.04 1.21 0.36 2nngA1 ILE 210 HG23 -0.42 -0.02 -0.14 -0.04 0.93 0.30 2nngA1 ILE 210 HD13 -0.37 -0.02 -0.17 -0.04 0.88 0.28 2nngA1 VAL 211 H 0.29 0.77 0.28 -0.55 8.24 9.04 2nngA1 VAL 211 HA 0.07 0.18 1.01 -0.75 4.13 4.63 2nngA1 VAL 211 HB 0.36 -0.05 0.10 -0.04 2.12 2.49 2nngA1 VAL 211 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 2nngA1 VAL 211 HG23 -0.20 -0.01 -0.15 -0.04 0.95 0.55 2nngA1 LEU 212 H 0.01 0.67 0.36 -0.55 8.37 8.86 2nngA1 LEU 212 HA 0.04 0.16 0.68 -0.75 4.35 4.47 2nngA1 LEU 212 HB2 -0.01 -0.02 0.20 -0.04 1.64 1.76 2nngA1 LEU 212 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.63 2nngA1 LEU 212 HG -0.01 0.04 0.02 -0.04 1.64 1.65 2nngA1 LEU 212 HD13 -0.02 0.02 0.03 -0.04 0.93 0.90 2nngA1 LEU 212 HD23 0.01 -0.04 -0.17 -0.04 0.89 0.65 2nngA1 LYS 213 H -0.25 0.59 0.22 -0.55 8.42 8.43 2nngA1 LYS 213 HA -0.01 0.07 0.38 -0.75 4.32 4.00 2nngA1 LYS 213 HB2 -1.17 -0.03 -0.09 -0.04 1.87 0.55 2nngA1 LYS 213 HB3 -0.58 -0.04 0.00 -0.04 1.79 1.14 2nngA1 LYS 213 HG2 -0.23 0.00 -0.33 -0.04 1.46 0.87 2nngA1 LYS 213 HG3 -0.17 0.00 -0.04 -0.04 1.46 1.21 2nngA1 LYS 213 HD2 -0.42 -0.00 -0.08 -0.04 1.69 1.15 2nngA1 LYS 213 HD3 -1.43 0.01 -0.10 -0.04 1.68 0.12 2nngA1 LYS 213 HE2 -1.12 -0.03 -0.07 -0.04 2.99 1.73 2nngA1 LYS 213 HE3 -1.17 -0.03 -0.09 -0.04 2.99 1.65 2nngA1 GLU 214 H -0.09 0.12 -0.06 -0.55 8.60 8.02 2nngA1 GLU 214 HA 0.00 0.12 0.56 -0.75 4.29 4.22 2nngA1 GLU 214 HB2 -0.09 -0.10 0.09 -0.04 2.09 1.94 2nngA1 GLU 214 HB3 -0.04 0.04 0.15 -0.04 1.99 2.09 2nngA1 GLU 214 HG2 -0.00 0.32 -0.13 -0.04 2.34 2.49 2nngA1 GLU 214 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2nngA1 PRO 215 HA 0.04 0.13 0.55 -0.51 4.44 4.65 2nngA1 PRO 215 HB2 0.05 0.04 -0.18 -0.04 2.28 2.15 2nngA1 PRO 215 HB3 -0.22 -0.05 -0.08 -0.04 2.02 1.64 2nngA1 PRO 215 HG2 0.09 -0.04 -0.04 -0.04 2.03 2.00 2nngA1 PRO 215 HG3 0.19 0.02 0.01 -0.04 2.03 2.21 2nngA1 PRO 215 HD2 0.06 -0.01 0.24 -0.04 3.68 3.92 2nngA1 PRO 215 HD3 0.10 0.34 0.28 -0.04 3.65 4.33 2nngA1 ILE 216 H 0.05 0.61 0.31 -0.55 8.25 8.68 2nngA1 ILE 216 HA 0.04 0.09 0.82 -0.75 4.18 4.38 2nngA1 ILE 216 HB 0.05 -0.01 -0.02 -0.04 1.89 1.87 2nngA1 ILE 216 HG12 0.08 0.12 -0.00 -0.04 1.49 1.65 2nngA1 ILE 216 HG13 0.08 -0.16 -0.14 -0.04 1.21 0.95 2nngA1 ILE 216 HG23 0.04 0.07 -0.20 -0.04 0.93 0.80 2nngA1 ILE 216 HD13 0.13 0.05 -0.09 -0.04 0.88 0.92 2nngA1 SER 217 H 0.03 0.16 0.09 -0.55 8.46 8.20 2nngA1 SER 217 HA 0.04 0.23 0.85 -0.75 4.49 4.86 2nngA1 SER 217 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 2nngA1 SER 217 HB3 0.02 0.00 -0.06 -0.04 3.93 3.85 2nngA1 VAL 218 H 0.01 0.70 0.32 -0.55 8.24 8.71 2nngA1 VAL 218 HA -0.02 -0.03 0.75 -0.75 4.13 4.08 2nngA1 VAL 218 HB -0.13 -0.11 0.07 -0.04 2.12 1.91 2nngA1 VAL 218 HG13 -0.01 0.02 -0.23 -0.04 0.97 0.71 2nngA1 VAL 218 HG23 -0.11 0.04 -0.22 -0.04 0.95 0.62 2nngA1 SER 219 H -0.05 -0.02 0.10 -0.55 8.46 7.95 2nngA1 SER 219 HA -0.03 0.46 0.63 -0.75 4.49 4.80 2nngA1 SER 219 HB2 -0.03 0.02 0.14 -0.04 3.95 4.05 2nngA1 SER 219 HB3 -0.02 0.01 0.02 -0.04 3.93 3.89 2nngA1 SER 220 H -0.03 0.27 0.17 -0.55 8.46 8.33 2nngA1 SER 220 HA -0.05 0.11 0.45 -0.75 4.49 4.25 2nngA1 SER 220 HB2 -0.02 0.06 0.15 -0.04 3.95 4.10 2nngA1 SER 220 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.95 2nngA1 GLU 221 H -0.04 0.08 -0.19 -0.55 8.60 7.90 2nngA1 GLU 221 HA -0.04 0.14 0.33 -0.75 4.29 3.96 2nngA1 GLU 221 HB2 -0.03 -0.07 0.02 -0.04 2.09 1.97 2nngA1 GLU 221 HB3 -0.03 0.09 -0.02 -0.04 1.99 1.98 2nngA1 GLU 221 HG2 -0.02 0.07 -0.00 -0.04 2.34 2.35 2nngA1 GLU 221 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.31 2nngA1 GLN 222 H -0.09 0.02 -0.34 -0.55 8.47 7.51 2nngA1 GLN 222 HA -0.11 0.11 0.48 -0.75 4.36 4.08 2nngA1 GLN 222 HB2 -0.16 0.05 0.14 -0.04 2.15 2.14 2nngA1 GLN 222 HB3 -0.22 0.07 -0.02 -0.04 2.02 1.81 2nngA1 GLN 222 HG2 -0.05 0.09 -0.01 -0.04 2.40 2.39 2nngA1 GLN 222 HG3 -0.05 -0.08 0.02 -0.04 2.39 2.23 2nngA1 GLN 222 HE21 0.02 0.36 0.03 -0.04 6.97 7.35 2nngA1 GLN 222 HE22 0.01 0.02 -0.06 -0.04 7.69 7.63 2nngA1 VAL 223 H -0.23 0.42 -0.15 -0.55 8.24 7.74 2nngA1 VAL 223 HA -0.84 0.05 0.35 -0.75 4.13 2.94 2nngA1 VAL 223 HB -0.31 -0.04 -0.06 -0.04 2.12 1.66 2nngA1 VAL 223 HG13 -0.09 0.01 -0.06 -0.04 0.97 0.79 2nngA1 VAL 223 HG23 -0.24 0.02 -0.07 -0.04 0.95 0.62 2nngA1 LEU 224 H -0.11 0.50 -0.21 -0.55 8.37 8.01 2nngA1 LEU 224 HA -0.02 0.06 0.40 -0.75 4.35 4.04 2nngA1 LEU 224 HB2 -0.04 0.02 0.09 -0.04 1.64 1.67 2nngA1 LEU 224 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2nngA1 LEU 224 HG -0.03 0.05 0.03 -0.04 1.64 1.65 2nngA1 LEU 224 HD13 -0.01 -0.05 -0.14 -0.04 0.93 0.68 2nngA1 LEU 224 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 2nngA1 LYS 225 H -0.09 0.35 -0.43 -0.55 8.42 7.69 2nngA1 LYS 225 HA -0.03 0.05 0.45 -0.75 4.32 4.04 2nngA1 LYS 225 HB2 -0.04 0.11 0.15 -0.04 1.87 2.05 2nngA1 LYS 225 HB3 -0.04 0.01 0.03 -0.04 1.79 1.74 2nngA1 LYS 225 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 2nngA1 LYS 225 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.34 2nngA1 LYS 225 HD2 -0.04 0.00 -0.07 -0.04 1.69 1.54 2nngA1 LYS 225 HD3 -0.03 0.01 -0.08 -0.04 1.68 1.54 2nngA1 LYS 225 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.89 2nngA1 LYS 225 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.83 2nngA1 PHE 226 H -0.03 0.26 -0.16 -0.55 8.34 7.86 2nngA1 PHE 226 HA -0.46 -0.00 0.45 -0.75 4.62 3.85 2nngA1 PHE 226 HB2 -0.77 0.20 0.14 -0.04 3.15 2.68 2nngA1 PHE 226 HB3 -2.28 0.01 -0.07 -0.04 3.06 0.68 2nngA1 PHE 226 HD2 -0.85 0.01 -0.08 -0.04 7.28 6.31 2nngA1 PHE 226 HE2 -0.58 -0.04 -0.12 -0.04 7.38 6.59 2nngA1 PHE 226 HZ -1.40 -0.03 -0.11 -0.04 7.32 5.74 2nngA1 ARG 227 H 0.00 0.31 -0.37 -0.55 8.46 7.85 2nngA1 ARG 227 HA 0.41 0.23 0.34 -0.75 4.34 4.56 2nngA1 ARG 227 HB2 0.08 0.08 0.09 -0.04 1.90 2.11 2nngA1 ARG 227 HB3 0.16 -0.08 0.10 -0.04 1.80 1.94 2nngA1 ARG 227 HG2 0.44 0.07 0.03 -0.04 1.67 2.16 2nngA1 ARG 227 HG3 0.10 0.11 0.01 -0.04 1.67 1.86 2nngA1 ARG 227 HD2 0.09 -0.10 -0.05 -0.04 3.22 3.11 2nngA1 ARG 227 HD3 0.16 0.01 0.04 -0.04 3.22 3.39 2nngA1 LYS 228 H 0.03 0.28 -0.56 -0.55 8.42 7.62 2nngA1 LYS 228 HA 0.04 0.08 0.81 -0.75 4.32 4.49 2nngA1 LYS 228 HB2 -0.01 0.15 0.03 -0.04 1.87 2.00 2nngA1 LYS 228 HB3 0.00 -0.09 0.05 -0.04 1.79 1.72 2nngA1 LYS 228 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.36 2nngA1 LYS 228 HG3 0.01 0.24 -0.03 -0.04 1.46 1.64 2nngA1 LYS 228 HD2 -0.00 -0.07 -0.07 -0.04 1.69 1.50 2nngA1 LYS 228 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 2nngA1 LYS 228 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 2nngA1 LYS 228 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 2nngA1 LEU 229 H 0.07 0.40 -0.13 -0.55 8.37 8.16 2nngA1 LEU 229 HA 0.00 0.06 0.65 -0.75 4.35 4.31 2nngA1 LEU 229 HB2 0.24 0.16 0.12 -0.04 1.64 2.12 2nngA1 LEU 229 HB3 0.10 0.01 0.06 -0.04 1.64 1.76 2nngA1 LEU 229 HG -0.05 0.01 0.07 -0.04 1.64 1.63 2nngA1 LEU 229 HD13 0.03 -0.03 0.00 -0.04 0.93 0.89 2nngA1 LEU 229 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 2nngA1 ASN 230 H 0.00 0.74 0.36 -0.55 8.53 9.10 2nngA1 ASN 230 HA -0.04 0.14 1.06 -0.75 4.76 5.16 2nngA1 ASN 230 HB2 0.01 0.18 0.10 -0.04 2.88 3.13 2nngA1 ASN 230 HB3 0.03 -0.17 -0.01 -0.04 2.79 2.60 2nngA1 ASN 230 HD21 0.02 -0.06 -0.19 -0.04 7.03 6.75 2nngA1 ASN 230 HD22 0.01 0.23 -0.79 -0.04 7.74 7.15 2nngA1 PHE 231 H 0.00 0.59 0.18 -0.55 8.34 8.56 2nngA1 PHE 231 HA -0.02 0.07 0.67 -0.75 4.62 4.59 2nngA1 PHE 231 HB2 0.01 -0.05 0.08 -0.04 3.15 3.15 2nngA1 PHE 231 HB3 -0.04 0.03 0.04 -0.04 3.06 3.05 2nngA1 PHE 231 HD2 0.01 0.09 -0.12 -0.04 7.28 7.22 2nngA1 PHE 231 HE2 0.01 0.09 0.02 -0.04 7.38 7.46 2nngA1 PHE 231 HZ -0.11 0.11 -0.14 -0.04 7.32 7.14 2nngA1 ASN 232 H 0.12 0.03 0.01 -0.55 8.53 8.15 2nngA1 ASN 232 HA 0.04 0.08 0.48 -0.75 4.76 4.60 2nngA1 ASN 232 HB2 0.03 0.01 0.03 -0.04 2.88 2.92 2nngA1 ASN 232 HB3 0.06 0.02 0.09 -0.04 2.79 2.92 2nngA1 ASN 232 HD21 0.02 -0.11 -0.23 -0.04 7.03 6.68 2nngA1 ASN 232 HD22 0.02 0.38 -0.30 -0.04 7.74 7.80 2nngA1 GLY 233 H 0.00 0.09 0.14 -0.55 8.43 8.12 2nngA1 GLY 233 HA2 -0.01 0.15 0.70 -0.51 4.01 4.35 2nngA1 GLY 233 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 2nngA1 GLU 234 H -0.01 0.20 0.11 -0.55 8.60 8.35 2nngA1 GLU 234 HA -0.00 0.02 0.41 -0.75 4.29 3.96 2nngA1 GLU 234 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 2nngA1 GLU 234 HB3 -0.01 0.01 0.10 -0.04 1.99 2.06 2nngA1 GLU 234 HG2 -0.00 0.03 -0.19 -0.04 2.34 2.13 2nngA1 GLU 234 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2nngA1 GLY 235 H 0.00 0.14 0.15 -0.55 8.43 8.17 2nngA1 GLY 235 HA2 0.00 -0.02 0.34 -0.51 4.01 3.81 2nngA1 GLY 235 HA3 0.00 0.09 0.43 -0.51 4.01 4.01 2nngA1 GLU 236 H 0.01 0.37 -0.50 -0.55 8.60 7.93 2nngA1 GLU 236 HA 0.01 0.11 0.68 -0.75 4.29 4.34 2nngA1 GLU 236 HB2 0.01 0.09 0.00 -0.04 2.09 2.15 2nngA1 GLU 236 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 2nngA1 GLU 236 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.24 2nngA1 GLU 236 HG3 0.00 0.10 -0.27 -0.04 2.34 2.14 2nngA1 PRO 237 HA 0.02 0.02 0.44 -0.51 4.44 4.41 2nngA1 PRO 237 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 2nngA1 PRO 237 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2nngA1 PRO 237 HG2 0.01 0.02 0.07 -0.04 2.03 2.10 2nngA1 PRO 237 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2nngA1 PRO 237 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2nngA1 PRO 237 HD3 0.01 0.14 0.22 -0.04 3.65 3.98 2nngA1 GLU 238 H 0.03 0.07 0.15 -0.55 8.60 8.30 2nngA1 GLU 238 HA 0.04 0.07 0.21 -0.75 4.29 3.86 2nngA1 GLU 238 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 2nngA1 GLU 238 HB3 0.03 -0.04 0.11 -0.04 1.99 2.05 2nngA1 GLU 238 HG2 0.04 -0.05 -0.32 -0.04 2.34 1.96 2nngA1 GLU 238 HG3 0.03 0.03 -0.10 -0.04 2.34 2.25 2nngA1 GLU 239 H 0.07 0.16 0.16 -0.55 8.60 8.45 2nngA1 GLU 239 HA 0.11 0.14 0.84 -0.75 4.29 4.62 2nngA1 GLU 239 HB2 0.22 -0.15 0.22 -0.04 2.09 2.34 2nngA1 GLU 239 HB3 0.25 0.06 0.07 -0.04 1.99 2.33 2nngA1 GLU 239 HG2 0.09 -0.01 -0.05 -0.04 2.34 2.33 2nngA1 GLU 239 HG3 0.08 0.14 -0.25 -0.04 2.34 2.27 2nngA1 LEU 240 H 0.08 0.11 0.06 -0.55 8.37 8.07 2nngA1 LEU 240 HA -0.00 0.24 0.44 -0.75 4.35 4.27 2nngA1 LEU 240 HB2 0.07 -0.13 0.06 -0.04 1.64 1.60 2nngA1 LEU 240 HB3 0.05 0.30 -0.03 -0.04 1.64 1.92 2nngA1 LEU 240 HG 0.05 -0.13 0.02 -0.04 1.64 1.54 2nngA1 LEU 240 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 2nngA1 LEU 240 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 2nngA1 MET 241 H -0.13 0.85 0.04 -0.55 8.47 8.68 2nngA1 MET 241 HA -1.98 0.04 0.45 -0.75 4.52 2.28 2nngA1 MET 241 HB2 -0.40 -0.08 -0.51 -0.04 2.15 1.11 2nngA1 MET 241 HB3 0.05 0.05 -0.12 -0.04 2.03 1.96 2nngA1 MET 241 HG2 -0.46 -0.03 -0.28 -0.04 2.63 1.83 2nngA1 MET 241 HG3 -0.83 0.05 -0.26 -0.04 2.56 1.48 2nngA1 MET 241 HE3 0.06 0.01 -0.33 -0.04 2.10 1.81 2nngA1 VAL 242 H -0.23 0.44 0.17 -0.55 8.24 8.07 2nngA1 VAL 242 HA -0.09 0.17 0.50 -0.75 4.13 3.95 2nngA1 VAL 242 HB 0.17 -0.15 -0.26 -0.04 2.12 1.83 2nngA1 VAL 242 HG13 0.23 0.02 -0.24 -0.04 0.97 0.94 2nngA1 VAL 242 HG23 0.12 0.02 -0.16 -0.04 0.95 0.89 2nngA1 ASP 243 H 0.06 0.23 0.13 -0.55 8.40 8.28 2nngA1 ASP 243 HA 0.44 0.04 0.42 -0.75 4.63 4.77 2nngA1 ASP 243 HB2 0.06 0.16 -0.04 -0.04 2.71 2.86 2nngA1 ASP 243 HB3 -0.13 0.05 0.26 -0.04 2.70 2.83 2nngA1 ASN 244 H -0.32 0.15 -0.13 -0.55 8.53 7.69 2nngA1 ASN 244 HA -1.50 0.19 0.70 -0.75 4.76 3.39 2nngA1 ASN 244 HB2 -0.41 0.11 0.23 -0.04 2.88 2.77 2nngA1 ASN 244 HB3 -0.21 -0.01 -0.03 -0.04 2.79 2.50 2nngA1 ASN 244 HD21 -1.55 -0.10 0.11 -0.04 7.03 5.45 2nngA1 ASN 244 HD22 -0.44 0.51 0.27 -0.04 7.74 8.03 2nngA1 TRP 245 H -0.50 0.33 -0.53 -0.55 7.97 6.72 2nngA1 TRP 245 HA 0.09 0.12 0.86 -0.75 4.62 4.93 2nngA1 TRP 245 HB2 0.04 0.13 -0.33 -0.04 3.23 3.03 2nngA1 TRP 245 HB3 0.07 0.09 -0.30 -0.04 3.23 3.05 2nngA1 TRP 245 HD1 -0.04 0.05 -0.21 -0.04 7.22 6.98 2nngA1 TRP 245 HE1 0.03 -0.14 -0.04 -0.04 10.20 10.00 2nngA1 TRP 245 HE3 0.01 0.21 -0.62 -0.04 7.59 7.15 2nngA1 TRP 245 HZ2 0.03 -0.07 -0.03 -0.04 7.44 7.32 2nngA1 TRP 245 HZ3 -0.01 -0.05 -0.10 -0.04 7.13 6.92 2nngA1 TRP 245 HH2 0.00 -0.03 -0.03 -0.04 7.19 7.09 2nngA1 ARG 246 H 0.30 0.10 0.12 -0.55 8.46 8.43 2nngA1 ARG 246 HA -0.02 0.10 0.80 -0.75 4.34 4.47 2nngA1 ARG 246 HB2 0.37 0.08 0.16 -0.04 1.90 2.47 2nngA1 ARG 246 HB3 0.15 -0.06 0.16 -0.04 1.80 2.01 2nngA1 ARG 246 HG2 -0.02 0.20 -0.06 -0.04 1.67 1.75 2nngA1 ARG 246 HG3 -0.22 -0.14 0.10 -0.04 1.67 1.38 2nngA1 ARG 246 HD2 0.35 0.10 0.09 -0.04 3.22 3.72 2nngA1 ARG 246 HD3 0.09 0.19 0.11 -0.04 3.22 3.58 2nngA1 PRO 247 HA 0.39 0.08 0.42 -0.51 4.44 4.82 2nngA1 PRO 247 HB2 0.07 0.08 -0.00 -0.04 2.28 2.39 2nngA1 PRO 247 HB3 0.23 -0.04 0.06 -0.04 2.02 2.23 2nngA1 PRO 247 HG2 -0.08 0.08 -0.04 -0.04 2.03 1.95 2nngA1 PRO 247 HG3 -0.13 -0.04 0.04 -0.04 2.03 1.86 2nngA1 PRO 247 HD2 -0.20 0.09 0.20 -0.04 3.68 3.73 2nngA1 PRO 247 HD3 -0.28 0.17 0.22 -0.04 3.65 3.73 2nngA1 ALA 248 H 0.08 -0.01 0.03 -0.55 8.40 7.95 2nngA1 ALA 248 HA -0.06 0.11 0.02 -0.75 4.34 3.66 2nngA1 ALA 248 HB3 -0.03 -0.06 -0.10 -0.04 1.41 1.18 2nngA1 GLN 249 H -0.06 0.60 0.24 -0.55 8.47 8.70 2nngA1 GLN 249 HA -0.03 0.09 0.60 -0.75 4.36 4.27 2nngA1 GLN 249 HB2 -0.02 0.14 -0.23 -0.04 2.15 2.01 2nngA1 GLN 249 HB3 -0.00 0.00 -0.05 -0.04 2.02 1.93 2nngA1 GLN 249 HG2 -0.02 0.13 -0.33 -0.04 2.40 2.14 2nngA1 GLN 249 HG3 0.02 -0.01 -0.26 -0.04 2.39 2.09 2nngA1 GLN 249 HE21 -0.07 -0.17 -0.19 -0.04 6.97 6.50 2nngA1 GLN 249 HE22 -0.03 0.53 -0.32 -0.04 7.69 7.83 2nngA1 PRO 250 HA -0.03 -0.08 0.43 -0.51 4.44 4.25 2nngA1 PRO 250 HB2 -0.01 0.09 0.02 -0.04 2.28 2.34 2nngA1 PRO 250 HB3 -0.02 -0.07 0.08 -0.04 2.02 1.97 2nngA1 PRO 250 HG2 -0.02 0.07 0.06 -0.04 2.03 2.10 2nngA1 PRO 250 HG3 -0.03 -0.02 0.06 -0.04 2.03 2.01 2nngA1 PRO 250 HD2 -0.01 0.20 0.13 -0.04 3.68 3.96 2nngA1 PRO 250 HD3 -0.03 0.14 0.18 -0.04 3.65 3.91 2nngA1 LEU 251 H -0.04 0.02 0.21 -0.55 8.37 8.02 2nngA1 LEU 251 HA -0.04 0.17 0.44 -0.75 4.35 4.15 2nngA1 LEU 251 HB2 -0.07 -0.05 0.17 -0.04 1.64 1.64 2nngA1 LEU 251 HB3 -0.04 -0.04 0.13 -0.04 1.64 1.65 2nngA1 LEU 251 HG -0.02 0.06 -0.07 -0.04 1.64 1.56 2nngA1 LEU 251 HD13 -0.13 -0.00 -0.06 -0.04 0.93 0.70 2nngA1 LEU 251 HD23 -0.05 -0.03 0.04 -0.04 0.89 0.81 2nngA1 LYS 252 H -0.01 -0.08 -0.11 -0.55 8.42 7.66 2nngA1 LYS 252 HA 0.00 -0.06 0.28 -0.75 4.32 3.79 2nngA1 LYS 252 HB2 0.02 0.37 -0.14 -0.04 1.87 2.09 2nngA1 LYS 252 HB3 0.02 -0.12 0.17 -0.04 1.79 1.81 2nngA1 LYS 252 HG2 0.00 -0.18 -0.09 -0.04 1.46 1.15 2nngA1 LYS 252 HG3 0.01 0.28 -0.32 -0.04 1.46 1.39 2nngA1 LYS 252 HD2 0.02 0.09 -0.02 -0.04 1.69 1.74 2nngA1 LYS 252 HD3 0.01 -0.11 -0.00 -0.04 1.68 1.53 2nngA1 LYS 252 HE2 -0.00 -0.12 -0.02 -0.04 2.99 2.81 2nngA1 LYS 252 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.88 2nngA1 ASN 253 H 0.02 0.20 0.16 -0.55 8.53 8.36 2nngA1 ASN 253 HA 0.02 0.08 0.61 -0.75 4.76 4.72 2nngA1 ASN 253 HB2 0.02 -0.06 0.12 -0.04 2.88 2.91 2nngA1 ASN 253 HB3 0.03 0.05 0.25 -0.04 2.79 3.07 2nngA1 ASN 253 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 2nngA1 ASN 253 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 2nngA1 ARG 254 H 0.02 0.48 -0.27 -0.55 8.46 8.14 2nngA1 ARG 254 HA 0.06 0.07 0.77 -0.75 4.34 4.50 2nngA1 ARG 254 HB2 0.05 0.08 0.01 -0.04 1.90 2.00 2nngA1 ARG 254 HB3 0.12 -0.04 0.03 -0.04 1.80 1.87 2nngA1 ARG 254 HG2 0.10 -0.02 0.04 -0.04 1.67 1.74 2nngA1 ARG 254 HG3 0.07 -0.07 -0.41 -0.04 1.67 1.22 2nngA1 ARG 254 HD2 0.27 0.00 0.06 -0.04 3.22 3.51 2nngA1 ARG 254 HD3 0.16 -0.01 0.07 -0.04 3.22 3.40 2nngA1 GLN 255 H 0.07 0.23 0.19 -0.55 8.47 8.42 2nngA1 GLN 255 HA 0.03 0.16 0.99 -0.75 4.36 4.79 2nngA1 GLN 255 HB2 0.04 0.00 -0.02 -0.04 2.15 2.13 2nngA1 GLN 255 HB3 0.03 0.00 0.02 -0.04 2.02 2.03 2nngA1 GLN 255 HG2 0.06 -0.02 0.14 -0.04 2.40 2.53 2nngA1 GLN 255 HG3 0.06 0.01 0.01 -0.04 2.39 2.43 2nngA1 GLN 255 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 2nngA1 GLN 255 HE22 0.04 0.02 0.02 -0.04 7.69 7.72 2nngA1 ILE 256 H 0.03 0.12 0.13 -0.55 8.25 7.98 2nngA1 ILE 256 HA 0.18 0.32 0.93 -0.75 4.18 4.85 2nngA1 ILE 256 HB -0.01 -0.08 0.13 -0.04 1.89 1.88 2nngA1 ILE 256 HG12 -0.10 0.09 -0.13 -0.04 1.49 1.30 2nngA1 ILE 256 HG13 -0.08 -0.01 -0.10 -0.04 1.21 0.99 2nngA1 ILE 256 HG23 0.13 -0.01 -0.14 -0.04 0.93 0.87 2nngA1 ILE 256 HD13 -0.25 -0.03 -0.04 -0.04 0.88 0.52 2nngA1 LYS 257 H 0.20 0.69 0.43 -0.55 8.42 9.19 2nngA1 LYS 257 HA 0.08 0.21 1.03 -0.75 4.32 4.89 2nngA1 LYS 257 HB2 0.11 -0.02 0.14 -0.04 1.87 2.07 2nngA1 LYS 257 HB3 0.03 0.02 0.11 -0.04 1.79 1.90 2nngA1 LYS 257 HG2 0.04 0.02 -0.07 -0.04 1.46 1.41 2nngA1 LYS 257 HG3 0.08 0.09 -0.11 -0.04 1.46 1.49 2nngA1 LYS 257 HD2 0.06 0.01 -0.01 -0.04 1.69 1.70 2nngA1 LYS 257 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 2nngA1 LYS 257 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 2nngA1 LYS 257 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 2nngA1 ALA 258 H 0.01 0.72 0.17 -0.55 8.40 8.75 2nngA1 ALA 258 HA -0.10 0.24 1.13 -0.75 4.34 4.86 2nngA1 ALA 258 HB3 -0.45 -0.02 -0.09 -0.04 1.41 0.80 2nngA1 SER 259 H -0.39 0.61 0.36 -0.55 8.46 8.50 2nngA1 SER 259 HA -0.19 0.20 0.66 -0.75 4.49 4.40 2nngA1 SER 259 HB2 -0.50 0.05 0.13 -0.04 3.95 3.59 2nngA1 SER 259 HB3 -1.85 0.07 0.12 -0.04 3.93 2.23 2nngA1 PHE 260 H -0.52 0.19 -0.22 -0.55 8.34 7.24 2nngA1 PHE 260 HA -0.15 0.17 0.81 -0.75 4.62 4.70 2nngA1 PHE 260 HB2 -0.17 -0.03 0.00 -0.04 3.15 2.90 2nngA1 PHE 260 HB3 -0.19 -0.01 -0.12 -0.04 3.06 2.69 2nngA1 PHE 260 HD2 -0.29 -0.11 -0.11 -0.04 7.28 6.73 2nngA1 PHE 260 HE2 -0.68 0.06 -0.17 -0.04 7.38 6.54 2nngA1 PHE 260 HZ -0.55 0.04 -0.10 -0.04 7.32 6.66 2nngA1 LYS 261 H -0.28 0.15 0.03 -0.55 8.42 7.76 2nngA1 LYS 261 HA -0.37 0.26 0.69 -0.75 4.32 4.15 2nngA1 LYS 261 HB2 -0.26 0.00 0.07 -0.04 1.87 1.65 2nngA1 LYS 261 HB3 -0.30 0.05 0.06 -0.04 1.79 1.56 2nngA1 LYS 261 HG2 -2.28 0.05 -0.21 -0.04 1.46 -1.02 2nngA1 LYS 261 HG3 -0.92 -0.02 -0.03 -0.04 1.46 0.45 2nngA1 LYS 261 HD2 -0.40 0.03 -0.04 -0.04 1.69 1.24 2nngA1 LYS 261 HD3 -0.27 -0.01 -0.00 -0.04 1.68 1.36 2nngA1 LYS 261 HE2 -0.15 -0.00 0.00 -0.04 2.99 2.79 2nngA1 LYS 261 HE3 -0.11 0.03 -0.04 -0.04 2.99 2.82