============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 4 0.840 5.294 21.716 -10.776 -99.200 -91.000 TYR 5 0.840 7.870 13.340 -4.470 -99.200 -91.000 PHE 6 1.000 6.095 17.570 -0.266 -99.200 -91.000 PHE 19 1.000 11.150 13.167 -17.356 -99.200 -91.000 TYR 21 0.840 18.133 4.332 -20.743 -99.200 -91.000 TYR 26 0.840 13.693 16.511 -15.174 -99.200 -91.000 PHE 31 1.000 5.848 21.281 -4.319 -99.200 -91.000 PHE 38 1.000 4.689 19.184 5.243 -99.200 -91.000 PHE 41 1.000 1.247 18.980 -1.437 -99.200 -91.000 PHE 44 1.000 1.975 21.663 -7.745 -99.200 -91.000 PHE 52 1.000 -6.940 10.710 -8.262 -99.200 -91.000 TYR 74 0.840 2.352 9.962 -21.646 -99.200 -91.000 TYR 79 0.840 10.062 9.942 -24.749 -99.200 -91.000 PHE 90 1.000 1.571 -10.077 -17.322 -99.200 -91.000 TYR 91 0.840 6.152 -12.570 -18.959 -99.200 -91.000 PHE 96 1.000 6.550 0.435 -11.750 -99.200 -91.000 HIS 103 0.900 10.664 2.018 -3.298 -99.200 -91.000 TYR 104 0.840 2.669 0.967 1.500 -99.200 -91.000 PHE 106 1.000 13.443 1.433 2.269 -99.200 -91.000 PHE 112 1.000 6.994 5.193 18.162 -99.200 -91.000 PHE 119 1.000 12.597 -4.192 4.205 -99.200 -91.000 TRP 127 1.040 8.942 -9.424 -1.384 -99.200 -91.000 TRP6 127 1.020 7.531 -8.972 -3.227 -99.200 -91.000 TYR 130 0.840 9.251 -13.922 -3.793 -99.200 -91.000 PHE 131 1.000 12.363 -8.017 -7.260 -99.200 -91.000 HIS 139 0.900 19.355 -16.930 -21.129 -99.200 -91.000 TYR 141 0.840 24.405 -9.792 -15.632 -99.200 -91.000 TYR 142 0.840 19.474 -5.485 -21.124 -99.200 -91.000 PHE 143 1.000 14.926 -7.894 -12.753 -99.200 -91.000 TYR 150 0.840 7.786 -0.181 -17.101 -99.200 -91.000 PHE 156 1.000 20.233 1.995 -9.962 -99.200 -91.000 TYR 159 0.840 17.127 -5.021 -4.099 -99.200 -91.000 TYR 166 0.840 17.039 -0.667 6.820 -99.200 -91.000 PHE 173 1.000 19.412 -12.653 -2.385 -99.200 -91.000 HIS 179 0.900 19.102 -5.345 -13.393 -99.200 -91.000 PHE 182 1.000 23.862 -3.457 -18.038 -99.200 -91.000 TYR 192 0.840 19.496 11.611 -11.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pa3A1 ILE 5 HA 0.01 0.13 0.44 -0.75 4.18 4.01 1pa3A1 ILE 5 HB -0.11 0.05 0.17 -0.04 1.89 1.95 1pa3A1 ILE 5 HG12 0.01 -0.06 0.06 -0.04 1.49 1.45 1pa3A1 ILE 5 HG13 -0.02 -0.04 0.09 -0.04 1.21 1.20 1pa3A1 ILE 5 HG23 -0.20 -0.02 -0.23 -0.04 0.93 0.44 1pa3A1 ILE 5 HD13 -0.11 0.04 -0.01 -0.04 0.88 0.76 1pa3A1 VAL 6 H 0.04 0.59 0.35 -0.55 8.24 8.66 1pa3A1 VAL 6 HA -0.05 0.24 1.25 -0.75 4.13 4.82 1pa3A1 VAL 6 HB -0.00 -0.05 0.14 -0.04 2.12 2.17 1pa3A1 VAL 6 HG13 -0.77 -0.02 -0.17 -0.04 0.97 -0.03 1pa3A1 VAL 6 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.79 1pa3A1 LEU 7 H -0.04 0.74 0.40 -0.55 8.37 8.92 1pa3A1 LEU 7 HA 0.03 0.21 1.18 -0.75 4.35 5.02 1pa3A1 LEU 7 HB2 0.17 -0.01 -0.05 -0.04 1.64 1.70 1pa3A1 LEU 7 HB3 0.24 0.02 0.13 -0.04 1.64 1.99 1pa3A1 LEU 7 HG 0.04 -0.00 -0.34 -0.04 1.64 1.29 1pa3A1 LEU 7 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 1pa3A1 LEU 7 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 1pa3A1 TYR 8 H 0.12 0.71 0.39 -0.55 8.29 8.96 1pa3A1 TYR 8 HA -0.37 0.36 1.09 -0.75 4.56 4.89 1pa3A1 TYR 8 HB2 -0.18 -0.09 0.19 -0.04 3.06 2.93 1pa3A1 TYR 8 HB3 -0.85 -0.03 -0.02 -0.04 2.98 2.03 1pa3A1 TYR 8 HD2 -0.11 0.03 -0.09 -0.04 7.15 6.94 1pa3A1 TYR 8 HE2 0.17 0.00 -0.09 -0.04 6.85 6.89 1pa3A1 TYR 9 H -0.55 0.64 0.36 -0.55 8.29 8.19 1pa3A1 TYR 9 HA -0.28 -0.03 0.49 -0.75 4.56 3.99 1pa3A1 TYR 9 HB2 -0.08 0.01 -0.26 -0.04 3.06 2.69 1pa3A1 TYR 9 HB3 -0.11 0.19 -0.06 -0.04 2.98 2.95 1pa3A1 TYR 9 HD2 0.01 0.16 0.03 -0.04 7.15 7.31 1pa3A1 TYR 9 HE2 0.05 0.08 -0.29 -0.04 6.85 6.65 1pa3A1 PHE 10 H -1.18 0.09 0.12 -0.55 8.34 6.82 1pa3A1 PHE 10 HA -0.21 0.01 0.64 -0.75 4.62 4.31 1pa3A1 PHE 10 HB2 -0.68 -0.02 0.00 -0.04 3.15 2.41 1pa3A1 PHE 10 HB3 -0.29 0.09 -0.04 -0.04 3.06 2.77 1pa3A1 PHE 10 HD2 -0.53 0.01 -0.04 -0.04 7.28 6.68 1pa3A1 PHE 10 HE2 -0.77 -0.05 -0.16 -0.04 7.38 6.35 1pa3A1 PHE 10 HZ -0.68 0.02 -0.08 -0.04 7.32 6.54 1pa3A1 ASP 11 H 0.04 0.40 0.09 -0.55 8.40 8.38 1pa3A1 ASP 11 HA 0.01 0.09 0.43 -0.75 4.63 4.40 1pa3A1 ASP 11 HB2 0.00 0.00 -0.08 -0.04 2.71 2.59 1pa3A1 ASP 11 HB3 0.03 0.01 0.13 -0.04 2.70 2.83 1pa3A1 ALA 12 H 0.13 0.70 0.20 -0.55 8.40 8.88 1pa3A1 ALA 12 HA 0.07 0.12 0.44 -0.75 4.34 4.21 1pa3A1 ALA 12 HB3 0.05 -0.01 -0.18 -0.04 1.41 1.22 1pa3A1 ARG 13 H 0.10 0.15 0.08 -0.55 8.46 8.24 1pa3A1 ARG 13 HA 0.13 0.15 0.54 -0.75 4.34 4.40 1pa3A1 ARG 13 HB2 0.10 -0.17 0.26 -0.04 1.90 2.05 1pa3A1 ARG 13 HB3 0.10 0.02 0.08 -0.04 1.80 1.95 1pa3A1 ARG 13 HG2 0.09 0.06 -0.01 -0.04 1.67 1.77 1pa3A1 ARG 13 HG3 0.08 -0.03 0.08 -0.04 1.67 1.75 1pa3A1 ARG 13 HD2 0.06 0.00 0.06 -0.04 3.22 3.30 1pa3A1 ARG 13 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 1pa3A1 GLY 14 H 0.11 0.15 0.11 -0.55 8.43 8.26 1pa3A1 GLY 14 HA2 0.06 0.13 0.33 -0.51 4.01 4.02 1pa3A1 GLY 14 HA3 0.21 0.02 0.36 -0.51 4.01 4.08 1pa3A1 LYS 15 H 0.01 0.18 0.20 -0.55 8.42 8.25 1pa3A1 LYS 15 HA -0.05 0.14 0.62 -0.75 4.32 4.28 1pa3A1 LYS 15 HB2 -0.09 0.06 0.17 -0.04 1.87 1.97 1pa3A1 LYS 15 HB3 -0.07 -0.08 0.22 -0.04 1.79 1.82 1pa3A1 LYS 15 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1pa3A1 LYS 15 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1pa3A1 LYS 15 HD2 0.07 0.06 0.07 -0.04 1.69 1.84 1pa3A1 LYS 15 HD3 0.03 -0.07 0.09 -0.04 1.68 1.69 1pa3A1 LYS 15 HE2 0.03 0.05 0.00 -0.04 2.99 3.02 1pa3A1 LYS 15 HE3 0.05 0.04 0.02 -0.04 2.99 3.06 1pa3A1 ALA 16 H -0.34 0.56 -0.16 -0.55 8.40 7.91 1pa3A1 ALA 16 HA -0.26 0.15 1.01 -0.75 4.34 4.49 1pa3A1 ALA 16 HB3 -0.57 0.06 0.05 -0.04 1.41 0.92 1pa3A1 GLU 17 H -0.03 0.26 -0.24 -0.55 8.60 8.05 1pa3A1 GLU 17 HA 0.05 0.15 0.39 -0.75 4.29 4.13 1pa3A1 GLU 17 HB2 0.08 -0.05 0.02 -0.04 2.09 2.10 1pa3A1 GLU 17 HB3 0.08 0.03 -0.06 -0.04 1.99 2.00 1pa3A1 GLU 17 HG2 0.14 0.05 -0.05 -0.04 2.34 2.43 1pa3A1 GLU 17 HG3 0.15 -0.02 -0.11 -0.04 2.34 2.31 1pa3A1 LEU 18 H 0.01 0.16 -0.27 -0.55 8.37 7.72 1pa3A1 LEU 18 HA 0.01 0.12 0.31 -0.75 4.35 4.04 1pa3A1 LEU 18 HB2 0.09 0.05 -0.01 -0.04 1.64 1.73 1pa3A1 LEU 18 HB3 0.03 0.01 -0.07 -0.04 1.64 1.57 1pa3A1 LEU 18 HG -0.06 -0.00 -0.26 -0.04 1.64 1.27 1pa3A1 LEU 18 HD13 0.01 0.01 -0.09 -0.04 0.93 0.81 1pa3A1 LEU 18 HD23 0.11 0.01 -0.06 -0.04 0.89 0.90 1pa3A1 ILE 19 H -0.12 0.17 -0.45 -0.55 8.25 7.30 1pa3A1 ILE 19 HA -0.33 0.05 0.40 -0.75 4.18 3.55 1pa3A1 ILE 19 HB -0.18 0.17 0.04 -0.04 1.89 1.87 1pa3A1 ILE 19 HG12 -0.13 0.01 -0.04 -0.04 1.49 1.29 1pa3A1 ILE 19 HG13 -0.18 -0.02 -0.07 -0.04 1.21 0.90 1pa3A1 ILE 19 HG23 -0.54 0.01 -0.16 -0.04 0.93 0.20 1pa3A1 ILE 19 HD13 -0.09 -0.06 0.02 -0.04 0.88 0.70 1pa3A1 ARG 20 H -0.12 0.35 -0.21 -0.55 8.46 7.93 1pa3A1 ARG 20 HA -0.11 0.06 0.33 -0.75 4.34 3.87 1pa3A1 ARG 20 HB2 -0.02 0.08 0.11 -0.04 1.90 2.02 1pa3A1 ARG 20 HB3 -0.10 0.03 -0.03 -0.04 1.80 1.65 1pa3A1 ARG 20 HG2 0.27 -0.01 -0.05 -0.04 1.67 1.85 1pa3A1 ARG 20 HG3 0.05 0.04 -0.01 -0.04 1.67 1.71 1pa3A1 ARG 20 HD2 0.15 -0.05 -0.09 -0.04 3.22 3.19 1pa3A1 ARG 20 HD3 0.27 0.03 -0.07 -0.04 3.22 3.42 1pa3A1 LEU 21 H -0.15 0.39 -0.33 -0.55 8.37 7.72 1pa3A1 LEU 21 HA -0.31 0.10 0.47 -0.75 4.35 3.86 1pa3A1 LEU 21 HB2 -0.05 0.06 0.07 -0.04 1.64 1.68 1pa3A1 LEU 21 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.45 1pa3A1 LEU 21 HG 0.05 0.10 -0.07 -0.04 1.64 1.68 1pa3A1 LEU 21 HD13 0.24 -0.02 -0.06 -0.04 0.93 1.04 1pa3A1 LEU 21 HD23 0.09 0.01 -0.05 -0.04 0.89 0.89 1pa3A1 ILE 22 H -0.21 0.37 -0.27 -0.55 8.25 7.59 1pa3A1 ILE 22 HA -0.05 -0.01 0.39 -0.75 4.18 3.76 1pa3A1 ILE 22 HB -0.43 0.14 0.19 -0.04 1.89 1.74 1pa3A1 ILE 22 HG12 -0.15 0.24 0.09 -0.04 1.49 1.62 1pa3A1 ILE 22 HG13 -0.20 -0.08 -0.01 -0.04 1.21 0.88 1pa3A1 ILE 22 HG23 -0.17 -0.01 -0.20 -0.04 0.93 0.51 1pa3A1 ILE 22 HD13 -0.07 -0.03 -0.03 -0.04 0.88 0.71 1pa3A1 PHE 23 H -0.40 0.58 -0.10 -0.55 8.34 7.87 1pa3A1 PHE 23 HA -0.20 -0.04 0.22 -0.75 4.62 3.85 1pa3A1 PHE 23 HB2 -0.39 0.03 0.03 -0.04 3.15 2.78 1pa3A1 PHE 23 HB3 -0.25 0.20 -0.08 -0.04 3.06 2.89 1pa3A1 PHE 23 HD2 -0.72 -0.03 -0.14 -0.04 7.28 6.36 1pa3A1 PHE 23 HE2 -0.24 -0.05 -0.15 -0.04 7.38 6.91 1pa3A1 PHE 23 HZ -0.10 -0.05 -0.14 -0.04 7.32 6.98 1pa3A1 ALA 24 H -0.07 0.33 -0.51 -0.55 8.40 7.60 1pa3A1 ALA 24 HA 0.03 0.07 0.39 -0.75 4.34 4.07 1pa3A1 ALA 24 HB3 -0.14 0.02 0.08 -0.04 1.41 1.33 1pa3A1 TYR 25 H 0.05 0.77 -0.01 -0.55 8.29 8.56 1pa3A1 TYR 25 HA -0.07 -0.11 0.27 -0.75 4.56 3.90 1pa3A1 TYR 25 HB2 -0.09 -0.04 0.11 -0.04 3.06 2.99 1pa3A1 TYR 25 HB3 -0.09 0.07 0.21 -0.04 2.98 3.12 1pa3A1 TYR 25 HD2 -0.07 -0.03 -0.03 -0.04 7.15 6.97 1pa3A1 TYR 25 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.74 1pa3A1 LEU 26 H 0.00 0.57 -0.14 -0.55 8.37 8.25 1pa3A1 LEU 26 HA -0.37 0.01 0.40 -0.75 4.35 3.64 1pa3A1 LEU 26 HB2 -0.13 0.03 -0.04 -0.04 1.64 1.45 1pa3A1 LEU 26 HB3 -0.24 -0.04 0.04 -0.04 1.64 1.35 1pa3A1 LEU 26 HG 0.12 -0.01 -0.00 -0.04 1.64 1.71 1pa3A1 LEU 26 HD13 -0.18 -0.03 -0.12 -0.04 0.93 0.56 1pa3A1 LEU 26 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 1pa3A1 GLY 27 H -0.07 0.29 -0.69 -0.55 8.43 7.41 1pa3A1 GLY 27 HA2 -0.03 0.03 0.32 -0.51 4.01 3.81 1pa3A1 GLY 27 HA3 -0.08 -0.04 0.37 -0.51 4.01 3.75 1pa3A1 ILE 28 H -0.06 0.20 -0.16 -0.55 8.25 7.68 1pa3A1 ILE 28 HA -0.08 0.05 0.70 -0.75 4.18 4.11 1pa3A1 ILE 28 HB -0.15 -0.01 0.01 -0.04 1.89 1.69 1pa3A1 ILE 28 HG12 -0.15 0.11 -0.10 -0.04 1.49 1.32 1pa3A1 ILE 28 HG13 -0.14 -0.08 -0.06 -0.04 1.21 0.89 1pa3A1 ILE 28 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.64 1pa3A1 ILE 28 HD13 -0.52 -0.04 -0.30 -0.04 0.88 -0.02 1pa3A1 GLU 29 H -0.05 0.07 0.15 -0.55 8.60 8.22 1pa3A1 GLU 29 HA 0.03 0.12 0.52 -0.75 4.29 4.21 1pa3A1 GLU 29 HB2 -0.06 -0.02 0.07 -0.04 2.09 2.05 1pa3A1 GLU 29 HB3 -0.03 0.03 0.09 -0.04 1.99 2.03 1pa3A1 GLU 29 HG2 -0.04 -0.04 0.09 -0.04 2.34 2.31 1pa3A1 GLU 29 HG3 -0.05 0.04 -0.25 -0.04 2.34 2.04 1pa3A1 TYR 30 H -0.16 0.27 0.21 -0.55 8.29 8.06 1pa3A1 TYR 30 HA -0.18 0.18 0.51 -0.75 4.56 4.31 1pa3A1 TYR 30 HB2 -0.31 0.08 -0.07 -0.04 3.06 2.72 1pa3A1 TYR 30 HB3 -0.59 0.13 -0.32 -0.04 2.98 2.15 1pa3A1 TYR 30 HD2 -0.20 0.06 -0.29 -0.04 7.15 6.68 1pa3A1 TYR 30 HE2 0.03 0.00 -0.14 -0.04 6.85 6.70 1pa3A1 THR 31 H -0.06 0.79 0.40 -0.55 8.28 8.86 1pa3A1 THR 31 HA -0.28 0.12 0.85 -0.75 4.39 4.33 1pa3A1 THR 31 HB -0.13 -0.04 0.22 -0.04 4.32 4.33 1pa3A1 THR 31 HG23 -0.12 -0.02 -0.12 -0.04 1.22 0.92 1pa3A1 ASP 32 H -0.31 0.22 0.12 -0.55 8.40 7.88 1pa3A1 ASP 32 HA -0.01 0.13 0.76 -0.75 4.63 4.76 1pa3A1 ASP 32 HB2 -0.30 0.05 0.02 -0.04 2.71 2.43 1pa3A1 ASP 32 HB3 -0.13 -0.00 0.21 -0.04 2.70 2.73 1pa3A1 LYS 33 H -0.25 0.43 0.15 -0.55 8.42 8.20 1pa3A1 LYS 33 HA -0.14 0.02 0.59 -0.75 4.32 4.04 1pa3A1 LYS 33 HB2 -0.45 0.03 0.05 -0.04 1.87 1.46 1pa3A1 LYS 33 HB3 -0.37 -0.08 0.08 -0.04 1.79 1.38 1pa3A1 LYS 33 HG2 0.08 -0.01 -0.06 -0.04 1.46 1.43 1pa3A1 LYS 33 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.30 1pa3A1 LYS 33 HD2 -0.08 0.03 -0.06 -0.04 1.69 1.54 1pa3A1 LYS 33 HD3 -0.09 0.01 -0.08 -0.04 1.68 1.48 1pa3A1 LYS 33 HE2 0.06 0.00 -0.04 -0.04 2.99 2.97 1pa3A1 LYS 33 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1pa3A1 ARG 34 H -0.11 0.18 0.18 -0.55 8.46 8.16 1pa3A1 ARG 34 HA -0.31 0.36 0.88 -0.75 4.34 4.52 1pa3A1 ARG 34 HB2 -0.05 -0.05 0.07 -0.04 1.90 1.82 1pa3A1 ARG 34 HB3 -0.06 -0.04 -0.16 -0.04 1.80 1.49 1pa3A1 ARG 34 HG2 -0.02 0.05 -0.27 -0.04 1.67 1.39 1pa3A1 ARG 34 HG3 -0.07 0.07 -0.48 -0.04 1.67 1.15 1pa3A1 ARG 34 HD2 0.00 0.05 -0.06 -0.04 3.22 3.18 1pa3A1 ARG 34 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1pa3A1 PHE 35 H -0.57 0.65 0.33 -0.55 8.34 8.19 1pa3A1 PHE 35 HA -0.14 0.03 0.47 -0.75 4.62 4.23 1pa3A1 PHE 35 HB2 -0.79 -0.09 0.05 -0.04 3.15 2.29 1pa3A1 PHE 35 HB3 -0.36 -0.00 0.04 -0.04 3.06 2.70 1pa3A1 PHE 35 HD2 -0.98 -0.06 -0.18 -0.04 7.28 6.02 1pa3A1 PHE 35 HE2 -0.41 0.01 -0.15 -0.04 7.38 6.79 1pa3A1 PHE 35 HZ -1.74 0.03 -0.11 -0.04 7.32 5.46 1pa3A1 GLY 36 H 0.09 0.09 0.09 -0.55 8.43 8.15 1pa3A1 GLY 36 HA2 0.05 0.18 0.06 -0.51 4.01 3.79 1pa3A1 GLY 36 HA3 0.06 -0.01 0.33 -0.51 4.01 3.88 1pa3A1 VAL 37 H 0.03 0.13 -0.11 -0.55 8.24 7.74 1pa3A1 VAL 37 HA 0.02 0.15 0.51 -0.75 4.13 4.05 1pa3A1 VAL 37 HB 0.01 -0.10 0.10 -0.04 2.12 2.09 1pa3A1 VAL 37 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1pa3A1 VAL 37 HG23 -0.01 0.07 0.01 -0.04 0.95 0.99 1pa3A1 ASN 38 H 0.03 -0.20 -0.03 -0.55 8.53 7.78 1pa3A1 ASN 38 HA 0.02 0.30 0.94 -0.75 4.76 5.26 1pa3A1 ASN 38 HB2 0.02 -0.13 0.09 -0.04 2.88 2.83 1pa3A1 ASN 38 HB3 0.02 0.02 -0.02 -0.04 2.79 2.77 1pa3A1 ASN 38 HD21 0.01 0.06 -0.05 -0.04 7.03 7.00 1pa3A1 ASN 38 HD22 0.02 -0.05 -0.01 -0.04 7.74 7.65 1pa3A1 GLY 39 H 0.03 -0.08 0.08 -0.55 8.43 7.92 1pa3A1 GLY 39 HA2 0.03 0.17 0.49 -0.51 4.01 4.19 1pa3A1 GLY 39 HA3 0.04 0.00 0.34 -0.51 4.01 3.88 1pa3A1 ASP 40 H 0.05 0.13 0.15 -0.55 8.40 8.19 1pa3A1 ASP 40 HA 0.08 0.18 0.59 -0.75 4.63 4.73 1pa3A1 ASP 40 HB2 0.07 0.13 0.14 -0.04 2.71 3.01 1pa3A1 ASP 40 HB3 0.07 -0.07 0.17 -0.04 2.70 2.84 1pa3A1 ALA 41 H 0.09 0.29 0.20 -0.55 8.40 8.43 1pa3A1 ALA 41 HA 0.02 -0.01 0.33 -0.75 4.34 3.93 1pa3A1 ALA 41 HB3 0.00 0.06 0.04 -0.04 1.41 1.47 1pa3A1 PHE 42 H 0.18 0.17 -0.04 -0.55 8.34 8.10 1pa3A1 PHE 42 HA 0.31 0.10 0.40 -0.75 4.62 4.68 1pa3A1 PHE 42 HB2 0.07 0.01 0.03 -0.04 3.15 3.23 1pa3A1 PHE 42 HB3 0.11 0.08 0.06 -0.04 3.06 3.26 1pa3A1 PHE 42 HD2 0.13 -0.01 0.05 -0.04 7.28 7.41 1pa3A1 PHE 42 HE2 -0.05 0.05 0.01 -0.04 7.38 7.35 1pa3A1 PHE 42 HZ -0.16 0.05 -0.00 -0.04 7.32 7.17 1pa3A1 VAL 43 H 0.13 0.12 -0.41 -0.55 8.24 7.52 1pa3A1 VAL 43 HA 0.05 0.16 0.54 -0.75 4.13 4.13 1pa3A1 VAL 43 HB 0.04 0.03 0.09 -0.04 2.12 2.24 1pa3A1 VAL 43 HG13 0.01 0.02 -0.07 -0.04 0.97 0.90 1pa3A1 VAL 43 HG23 0.07 -0.00 0.00 -0.04 0.95 0.98 1pa3A1 GLU 44 H -0.01 0.39 -0.06 -0.55 8.60 8.38 1pa3A1 GLU 44 HA -0.06 0.07 0.38 -0.75 4.29 3.93 1pa3A1 GLU 44 HB2 -0.09 0.10 0.22 -0.04 2.09 2.28 1pa3A1 GLU 44 HB3 -0.12 0.00 0.01 -0.04 1.99 1.84 1pa3A1 GLU 44 HG2 0.03 0.06 0.05 -0.04 2.34 2.44 1pa3A1 GLU 44 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 1pa3A1 PHE 45 H -0.15 0.44 -0.24 -0.55 8.34 7.84 1pa3A1 PHE 45 HA -1.16 0.05 0.43 -0.75 4.62 3.19 1pa3A1 PHE 45 HB2 -0.60 -0.01 0.01 -0.04 3.15 2.50 1pa3A1 PHE 45 HB3 -0.10 0.03 0.11 -0.04 3.06 3.06 1pa3A1 PHE 45 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.18 1pa3A1 PHE 45 HE2 0.24 0.02 -0.11 -0.04 7.38 7.49 1pa3A1 PHE 45 HZ 0.20 0.18 -0.09 -0.04 7.32 7.57 1pa3A1 LYS 46 H -0.04 0.58 -0.14 -0.55 8.42 8.26 1pa3A1 LYS 46 HA -0.32 0.02 0.35 -0.75 4.32 3.62 1pa3A1 LYS 46 HB2 -0.03 0.07 0.21 -0.04 1.87 2.09 1pa3A1 LYS 46 HB3 -0.03 0.02 0.20 -0.04 1.79 1.93 1pa3A1 LYS 46 HG2 -0.06 -0.00 -0.08 -0.04 1.46 1.27 1pa3A1 LYS 46 HG3 -0.10 -0.01 0.10 -0.04 1.46 1.41 1pa3A1 LYS 46 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1pa3A1 LYS 46 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.59 1pa3A1 LYS 46 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1pa3A1 LYS 46 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 1pa3A1 ASN 47 H -0.09 0.35 -0.57 -0.55 8.53 7.67 1pa3A1 ASN 47 HA -0.06 0.11 0.68 -0.75 4.76 4.73 1pa3A1 ASN 47 HB2 -0.03 0.05 0.07 -0.04 2.88 2.94 1pa3A1 ASN 47 HB3 -0.02 -0.04 0.06 -0.04 2.79 2.75 1pa3A1 ASN 47 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 1pa3A1 ASN 47 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.66 1pa3A1 PHE 48 H -0.02 0.36 -0.21 -0.55 8.34 7.92 1pa3A1 PHE 48 HA -0.08 0.03 0.44 -0.75 4.62 4.27 1pa3A1 PHE 48 HB2 -0.10 0.01 0.09 -0.04 3.15 3.11 1pa3A1 PHE 48 HB3 -0.19 0.10 0.20 -0.04 3.06 3.13 1pa3A1 PHE 48 HD2 0.04 0.01 -0.14 -0.04 7.28 7.15 1pa3A1 PHE 48 HE2 -0.82 -0.01 -0.17 -0.04 7.38 6.34 1pa3A1 PHE 48 HZ -0.28 -0.01 -0.13 -0.04 7.32 6.86 1pa3A1 LYS 49 H -0.11 0.42 -0.16 -0.55 8.42 8.02 1pa3A1 LYS 49 HA -0.24 0.07 0.36 -0.75 4.32 3.76 1pa3A1 LYS 49 HB2 -0.24 0.09 0.03 -0.04 1.87 1.71 1pa3A1 LYS 49 HB3 -0.15 -0.01 0.05 -0.04 1.79 1.63 1pa3A1 LYS 49 HG2 0.01 -0.08 -0.09 -0.04 1.46 1.25 1pa3A1 LYS 49 HG3 -0.53 0.13 -0.04 -0.04 1.46 0.98 1pa3A1 LYS 49 HD2 -0.17 -0.01 -0.00 -0.04 1.69 1.47 1pa3A1 LYS 49 HD3 -0.48 0.02 -0.12 -0.04 1.68 1.06 1pa3A1 LYS 49 HE2 -1.15 -0.07 -0.17 -0.04 2.99 1.55 1pa3A1 LYS 49 HE3 -0.36 0.05 -0.02 -0.04 2.99 2.62 1pa3A1 LYS 50 H -0.14 0.10 -0.67 -0.55 8.42 7.16 1pa3A1 LYS 50 HA -0.10 0.07 0.52 -0.75 4.32 4.05 1pa3A1 LYS 50 HB2 -0.08 0.11 0.19 -0.04 1.87 2.05 1pa3A1 LYS 50 HB3 -0.07 -0.02 -0.02 -0.04 1.79 1.64 1pa3A1 LYS 50 HG2 -0.06 -0.03 0.02 -0.04 1.46 1.35 1pa3A1 LYS 50 HG3 -0.08 0.07 0.04 -0.04 1.46 1.45 1pa3A1 LYS 50 HD2 -0.05 -0.01 0.06 -0.04 1.69 1.65 1pa3A1 LYS 50 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 1pa3A1 LYS 50 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.92 1pa3A1 LYS 50 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1pa3A1 GLU 51 H -0.11 0.38 0.06 -0.55 8.60 8.37 1pa3A1 GLU 51 HA -0.09 -0.00 0.35 -0.75 4.29 3.79 1pa3A1 GLU 51 HB2 -0.10 0.05 0.06 -0.04 2.09 2.06 1pa3A1 GLU 51 HB3 -0.06 -0.05 0.09 -0.04 1.99 1.92 1pa3A1 GLU 51 HG2 -0.03 -0.05 0.05 -0.04 2.34 2.27 1pa3A1 GLU 51 HG3 -0.05 -0.04 0.10 -0.04 2.34 2.31 1pa3A1 LYS 52 H -0.31 0.29 -0.81 -0.55 8.42 7.04 1pa3A1 LYS 52 HA -0.22 0.09 0.81 -0.75 4.32 4.25 1pa3A1 LYS 52 HB2 -1.07 0.17 -0.07 -0.04 1.87 0.85 1pa3A1 LYS 52 HB3 -0.65 -0.09 -0.25 -0.04 1.79 0.76 1pa3A1 LYS 52 HG2 -0.43 -0.08 -0.13 -0.04 1.46 0.79 1pa3A1 LYS 52 HG3 -0.22 -0.01 -0.01 -0.04 1.46 1.19 1pa3A1 LYS 52 HD2 -0.16 0.35 -0.17 -0.04 1.69 1.67 1pa3A1 LYS 52 HD3 -0.30 -0.08 -0.27 -0.04 1.68 0.99 1pa3A1 LYS 52 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.86 1pa3A1 LYS 52 HE3 -0.02 -0.06 -0.09 -0.04 2.99 2.78 1pa3A1 ASP 53 H -0.15 0.14 0.03 -0.55 8.40 7.88 1pa3A1 ASP 53 HA -0.11 0.17 0.59 -0.75 4.63 4.52 1pa3A1 ASP 53 HB2 -0.08 0.03 0.06 -0.04 2.71 2.68 1pa3A1 ASP 53 HB3 -0.08 -0.03 0.19 -0.04 2.70 2.74 1pa3A1 THR 54 H -0.10 0.33 0.17 -0.55 8.28 8.13 1pa3A1 THR 54 HA -0.05 0.18 0.66 -0.75 4.39 4.43 1pa3A1 THR 54 HB 0.08 -0.13 -0.02 -0.04 4.32 4.21 1pa3A1 THR 54 HG23 0.04 0.04 -0.22 -0.04 1.22 1.05 1pa3A1 PRO 55 HA -0.28 0.13 0.42 -0.51 4.44 4.21 1pa3A1 PRO 55 HB2 -1.01 -0.03 0.05 -0.04 2.28 1.25 1pa3A1 PRO 55 HB3 -0.59 0.06 0.08 -0.04 2.02 1.52 1pa3A1 PRO 55 HG2 -0.15 -0.00 0.07 -0.04 2.03 1.91 1pa3A1 PRO 55 HG3 -0.16 0.13 0.09 -0.04 2.03 2.04 1pa3A1 PRO 55 HD2 -0.04 -0.01 0.17 -0.04 3.68 3.76 1pa3A1 PRO 55 HD3 -0.05 0.22 0.23 -0.04 3.65 4.01 1pa3A1 PHE 56 H -0.03 0.08 -0.06 -0.55 8.34 7.78 1pa3A1 PHE 56 HA 0.05 0.29 0.86 -0.75 4.62 5.07 1pa3A1 PHE 56 HB2 0.08 -0.04 0.03 -0.04 3.15 3.18 1pa3A1 PHE 56 HB3 0.07 0.04 0.13 -0.04 3.06 3.25 1pa3A1 PHE 56 HD2 0.04 0.03 -0.05 -0.04 7.28 7.26 1pa3A1 PHE 56 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 1pa3A1 PHE 56 HZ 0.02 0.01 -0.03 -0.04 7.32 7.27 1pa3A1 GLU 57 H 0.09 0.19 -0.40 -0.55 8.60 7.94 1pa3A1 GLU 57 HA 0.13 0.03 0.24 -0.75 4.29 3.93 1pa3A1 GLU 57 HB2 0.13 0.10 -0.26 -0.04 2.09 2.02 1pa3A1 GLU 57 HB3 0.08 -0.04 0.19 -0.04 1.99 2.19 1pa3A1 GLU 57 HG2 0.00 0.04 0.03 -0.04 2.34 2.38 1pa3A1 GLU 57 HG3 0.05 0.05 -0.13 -0.04 2.34 2.26 1pa3A1 GLN 58 H 0.27 0.06 -0.32 -0.55 8.47 7.94 1pa3A1 GLN 58 HA 0.48 0.07 0.55 -0.75 4.36 4.71 1pa3A1 GLN 58 HB2 0.23 0.03 0.07 -0.04 2.15 2.44 1pa3A1 GLN 58 HB3 0.26 0.15 -0.03 -0.04 2.02 2.35 1pa3A1 GLN 58 HG2 0.29 0.09 -0.22 -0.04 2.40 2.51 1pa3A1 GLN 58 HG3 0.24 -0.10 -0.12 -0.04 2.39 2.37 1pa3A1 GLN 58 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.95 1pa3A1 GLN 58 HE22 0.13 -0.10 -0.04 -0.04 7.69 7.64 1pa3A1 VAL 59 H 0.22 0.12 0.10 -0.55 8.24 8.13 1pa3A1 VAL 59 HA 0.26 0.24 0.50 -0.75 4.13 4.37 1pa3A1 VAL 59 HB 0.22 0.16 0.10 -0.04 2.12 2.57 1pa3A1 VAL 59 HG13 0.26 0.00 -0.22 -0.04 0.97 0.97 1pa3A1 VAL 59 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.79 1pa3A1 PRO 60 HA 0.21 0.36 0.55 -0.51 4.44 5.06 1pa3A1 PRO 60 HB2 -0.00 0.05 -0.08 -0.04 2.28 2.21 1pa3A1 PRO 60 HB3 -0.18 0.05 0.09 -0.04 2.02 1.94 1pa3A1 PRO 60 HG2 0.01 -0.16 0.08 -0.04 2.03 1.92 1pa3A1 PRO 60 HG3 -0.17 0.13 0.03 -0.04 2.03 1.98 1pa3A1 PRO 60 HD2 0.06 0.08 0.49 -0.04 3.68 4.27 1pa3A1 PRO 60 HD3 -0.26 0.03 0.14 -0.04 3.65 3.51 1pa3A1 ILE 61 H 0.19 0.50 0.36 -0.55 8.25 8.75 1pa3A1 ILE 61 HA 0.18 0.28 0.94 -0.75 4.18 4.83 1pa3A1 ILE 61 HB 0.41 -0.08 0.08 -0.04 1.89 2.26 1pa3A1 ILE 61 HG12 0.29 -0.00 -0.12 -0.04 1.49 1.61 1pa3A1 ILE 61 HG13 0.19 0.06 0.03 -0.04 1.21 1.45 1pa3A1 ILE 61 HG23 0.33 0.01 -0.25 -0.04 0.93 0.98 1pa3A1 ILE 61 HD13 0.32 -0.00 -0.26 -0.04 0.88 0.89 1pa3A1 LEU 62 H 0.13 0.66 0.27 -0.55 8.37 8.88 1pa3A1 LEU 62 HA 0.15 0.27 1.03 -0.75 4.35 5.04 1pa3A1 LEU 62 HB2 0.09 -0.08 -0.07 -0.04 1.64 1.54 1pa3A1 LEU 62 HB3 0.08 -0.06 0.13 -0.04 1.64 1.75 1pa3A1 LEU 62 HG 0.20 -0.04 -0.11 -0.04 1.64 1.65 1pa3A1 LEU 62 HD13 0.16 -0.01 -0.16 -0.04 0.93 0.88 1pa3A1 LEU 62 HD23 0.17 0.03 -0.20 -0.04 0.89 0.85 1pa3A1 GLN 63 H 0.16 0.80 0.33 -0.55 8.47 9.21 1pa3A1 GLN 63 HA 0.12 0.32 1.08 -0.75 4.36 5.12 1pa3A1 GLN 63 HB2 0.38 -0.06 -0.01 -0.04 2.15 2.42 1pa3A1 GLN 63 HB3 0.20 -0.09 0.17 -0.04 2.02 2.26 1pa3A1 GLN 63 HG2 0.10 0.18 -0.25 -0.04 2.40 2.38 1pa3A1 GLN 63 HG3 0.12 -0.03 -0.19 -0.04 2.39 2.25 1pa3A1 GLN 63 HE21 0.09 -0.08 -0.04 -0.04 6.97 6.90 1pa3A1 GLN 63 HE22 0.07 0.29 0.04 -0.04 7.69 8.05 1pa3A1 ILE 64 H 0.06 0.50 0.13 -0.55 8.25 8.39 1pa3A1 ILE 64 HA 0.06 0.18 0.93 -0.75 4.18 4.60 1pa3A1 ILE 64 HB 0.06 -0.05 0.17 -0.04 1.89 2.02 1pa3A1 ILE 64 HG12 0.11 0.07 -0.14 -0.04 1.49 1.49 1pa3A1 ILE 64 HG13 0.08 -0.04 -0.27 -0.04 1.21 0.95 1pa3A1 ILE 64 HG23 0.08 0.01 -0.02 -0.04 0.93 0.96 1pa3A1 ILE 64 HD13 0.17 -0.01 -0.06 -0.04 0.88 0.94 1pa3A1 GLY 65 H 0.04 0.25 0.04 -0.55 8.43 8.22 1pa3A1 GLY 65 HA2 0.03 0.07 0.32 -0.51 4.01 3.93 1pa3A1 GLY 65 HA3 0.03 0.01 0.50 -0.51 4.01 4.04 1pa3A1 ASP 66 H 0.02 0.14 0.20 -0.55 8.40 8.22 1pa3A1 ASP 66 HA 0.03 0.20 0.72 -0.75 4.63 4.82 1pa3A1 ASP 66 HB2 0.01 -0.05 0.12 -0.04 2.71 2.75 1pa3A1 ASP 66 HB3 0.01 0.01 0.11 -0.04 2.70 2.78 1pa3A1 LEU 67 H 0.03 0.38 -0.28 -0.55 8.37 7.95 1pa3A1 LEU 67 HA -0.00 0.09 0.70 -0.75 4.35 4.38 1pa3A1 LEU 67 HB2 0.01 -0.07 0.12 -0.04 1.64 1.66 1pa3A1 LEU 67 HB3 0.01 0.13 0.21 -0.04 1.64 1.95 1pa3A1 LEU 67 HG -0.04 -0.01 -0.17 -0.04 1.64 1.37 1pa3A1 LEU 67 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1pa3A1 LEU 67 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1pa3A1 ILE 68 H -0.01 0.19 0.16 -0.55 8.25 8.04 1pa3A1 ILE 68 HA 0.05 0.22 1.05 -0.75 4.18 4.75 1pa3A1 ILE 68 HB -0.01 0.00 0.15 -0.04 1.89 1.99 1pa3A1 ILE 68 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.32 1pa3A1 ILE 68 HG13 0.06 0.00 -0.14 -0.04 1.21 1.10 1pa3A1 ILE 68 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.66 1pa3A1 ILE 68 HD13 0.01 -0.03 -0.39 -0.04 0.88 0.42 1pa3A1 LEU 69 H 0.04 0.76 0.33 -0.55 8.37 8.96 1pa3A1 LEU 69 HA -0.04 0.14 0.93 -0.75 4.35 4.63 1pa3A1 LEU 69 HB2 -0.01 -0.05 0.13 -0.04 1.64 1.67 1pa3A1 LEU 69 HB3 -0.09 -0.00 0.04 -0.04 1.64 1.54 1pa3A1 LEU 69 HG -0.06 0.08 -0.07 -0.04 1.64 1.54 1pa3A1 LEU 69 HD13 -0.35 -0.01 -0.05 -0.04 0.93 0.49 1pa3A1 LEU 69 HD23 -0.19 0.01 -0.23 -0.04 0.89 0.44 1pa3A1 ALA 70 H 0.01 0.22 0.21 -0.55 8.40 8.30 1pa3A1 ALA 70 HA 0.10 0.27 0.99 -0.75 4.34 4.95 1pa3A1 ALA 70 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 1pa3A1 GLN 71 H 0.13 0.32 0.10 -0.55 8.47 8.48 1pa3A1 GLN 71 HA 0.11 0.02 0.40 -0.75 4.36 4.14 1pa3A1 GLN 71 HB2 0.12 0.40 0.40 -0.04 2.15 3.03 1pa3A1 GLN 71 HB3 0.10 -0.16 0.14 -0.04 2.02 2.05 1pa3A1 GLN 71 HG2 0.31 -0.03 -0.21 -0.04 2.40 2.43 1pa3A1 GLN 71 HG3 0.25 0.05 -0.05 -0.04 2.39 2.59 1pa3A1 GLN 71 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1pa3A1 GLN 71 HE22 0.09 0.02 -0.03 -0.04 7.69 7.73 1pa3A1 SER 72 H 0.06 0.23 0.10 -0.55 8.46 8.30 1pa3A1 SER 72 HA 0.01 0.07 0.32 -0.75 4.49 4.14 1pa3A1 SER 72 HB2 0.02 0.08 0.08 -0.04 3.95 4.08 1pa3A1 SER 72 HB3 -0.03 0.11 0.19 -0.04 3.93 4.16 1pa3A1 GLN 73 H 0.08 0.11 -0.14 -0.55 8.47 7.98 1pa3A1 GLN 73 HA 0.31 0.05 0.36 -0.75 4.36 4.33 1pa3A1 GLN 73 HB2 0.08 -0.00 0.09 -0.04 2.15 2.28 1pa3A1 GLN 73 HB3 0.10 0.02 0.03 -0.04 2.02 2.12 1pa3A1 GLN 73 HG2 0.25 0.02 -0.10 -0.04 2.40 2.53 1pa3A1 GLN 73 HG3 0.30 -0.01 0.00 -0.04 2.39 2.65 1pa3A1 GLN 73 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 1pa3A1 GLN 73 HE22 0.08 0.00 -0.05 -0.04 7.69 7.68 1pa3A1 ALA 74 H 0.08 0.14 -0.15 -0.55 8.40 7.93 1pa3A1 ALA 74 HA 0.07 0.00 0.42 -0.75 4.34 4.07 1pa3A1 ALA 74 HB3 0.06 0.07 0.13 -0.04 1.41 1.63 1pa3A1 ILE 75 H 0.04 0.52 -0.27 -0.55 8.25 7.99 1pa3A1 ILE 75 HA 0.03 0.04 0.44 -0.75 4.18 3.94 1pa3A1 ILE 75 HB -0.00 0.07 0.01 -0.04 1.89 1.93 1pa3A1 ILE 75 HG12 0.00 -0.03 -0.20 -0.04 1.49 1.22 1pa3A1 ILE 75 HG13 0.02 0.17 -0.42 -0.04 1.21 0.95 1pa3A1 ILE 75 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1pa3A1 ILE 75 HD13 0.04 -0.02 -0.50 -0.04 0.88 0.37 1pa3A1 VAL 76 H -0.03 0.64 -0.02 -0.55 8.24 8.28 1pa3A1 VAL 76 HA -0.16 0.03 0.33 -0.75 4.13 3.57 1pa3A1 VAL 76 HB -0.24 -0.02 -0.00 -0.04 2.12 1.81 1pa3A1 VAL 76 HG13 -0.03 0.04 -0.01 -0.04 0.97 0.93 1pa3A1 VAL 76 HG23 -0.57 0.00 -0.20 -0.04 0.95 0.14 1pa3A1 ARG 77 H -0.10 0.47 -0.22 -0.55 8.46 8.06 1pa3A1 ARG 77 HA -0.50 -0.00 0.40 -0.75 4.34 3.48 1pa3A1 ARG 77 HB2 -0.01 0.11 0.12 -0.04 1.90 2.07 1pa3A1 ARG 77 HB3 -0.05 -0.02 -0.02 -0.04 1.80 1.67 1pa3A1 ARG 77 HG2 -0.18 -0.05 0.01 -0.04 1.67 1.41 1pa3A1 ARG 77 HG3 -0.01 0.08 0.02 -0.04 1.67 1.72 1pa3A1 ARG 77 HD2 0.06 0.00 -0.01 -0.04 3.22 3.23 1pa3A1 ARG 77 HD3 0.15 -0.03 -0.01 -0.04 3.22 3.28 1pa3A1 TYR 78 H 0.08 0.42 -0.31 -0.55 8.29 7.93 1pa3A1 TYR 78 HA -0.06 0.01 0.44 -0.75 4.56 4.20 1pa3A1 TYR 78 HB2 -0.02 0.04 0.14 -0.04 3.06 3.18 1pa3A1 TYR 78 HB3 -0.03 0.15 0.24 -0.04 2.98 3.30 1pa3A1 TYR 78 HD2 0.00 -0.00 -0.04 -0.04 7.15 7.07 1pa3A1 TYR 78 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 1pa3A1 LEU 79 H 0.12 0.61 0.04 -0.55 8.37 8.59 1pa3A1 LEU 79 HA 0.01 0.02 0.34 -0.75 4.35 3.97 1pa3A1 LEU 79 HB2 -0.07 0.05 0.11 -0.04 1.64 1.69 1pa3A1 LEU 79 HB3 -0.01 -0.00 -0.11 -0.04 1.64 1.47 1pa3A1 LEU 79 HG 0.06 0.03 -0.06 -0.04 1.64 1.63 1pa3A1 LEU 79 HD13 0.36 0.00 -0.03 -0.04 0.93 1.22 1pa3A1 LEU 79 HD23 -0.30 0.01 -0.11 -0.04 0.89 0.45 1pa3A1 SER 80 H -0.18 0.60 -0.40 -0.55 8.46 7.94 1pa3A1 SER 80 HA -0.04 0.01 0.25 -0.75 4.49 3.96 1pa3A1 SER 80 HB2 -0.46 0.13 0.09 -0.04 3.95 3.67 1pa3A1 SER 80 HB3 -0.17 -0.15 -0.23 -0.04 3.93 3.34 1pa3A1 LYS 81 H -0.17 0.56 -0.13 -0.55 8.42 8.12 1pa3A1 LYS 81 HA -0.07 -0.03 0.55 -0.75 4.32 4.01 1pa3A1 LYS 81 HB2 -0.17 0.11 0.20 -0.04 1.87 1.97 1pa3A1 LYS 81 HB3 -0.11 -0.04 0.01 -0.04 1.79 1.61 1pa3A1 LYS 81 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 1pa3A1 LYS 81 HG3 -0.08 0.16 0.09 -0.04 1.46 1.59 1pa3A1 LYS 81 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.63 1pa3A1 LYS 81 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 1pa3A1 LYS 81 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.92 1pa3A1 LYS 81 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1pa3A1 LYS 82 H -0.33 0.54 -0.04 -0.55 8.42 8.04 1pa3A1 LYS 82 HA -0.32 0.01 0.40 -0.75 4.32 3.65 1pa3A1 LYS 82 HB2 -0.67 0.02 0.09 -0.04 1.87 1.26 1pa3A1 LYS 82 HB3 -0.72 0.07 0.04 -0.04 1.79 1.14 1pa3A1 LYS 82 HG2 -0.74 0.02 -0.01 -0.04 1.46 0.69 1pa3A1 LYS 82 HG3 -0.38 -0.04 0.06 -0.04 1.46 1.06 1pa3A1 LYS 82 HD2 -0.47 -0.02 -0.04 -0.04 1.69 1.12 1pa3A1 LYS 82 HD3 -0.31 0.01 -0.04 -0.04 1.68 1.29 1pa3A1 LYS 82 HE2 -0.19 0.01 -0.00 -0.04 2.99 2.77 1pa3A1 LYS 82 HE3 -0.10 -0.03 -0.01 -0.04 2.99 2.81 1pa3A1 TYR 83 H -0.08 0.40 -0.32 -0.55 8.29 7.75 1pa3A1 TYR 83 HA -0.03 0.24 0.98 -0.75 4.56 5.00 1pa3A1 TYR 83 HB2 -0.03 0.02 0.01 -0.04 3.06 3.02 1pa3A1 TYR 83 HB3 -0.00 -0.01 0.13 -0.04 2.98 3.06 1pa3A1 TYR 83 HD2 -0.03 0.07 -0.01 -0.04 7.15 7.14 1pa3A1 TYR 83 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 1pa3A1 ASN 84 H -0.03 0.33 -0.38 -0.55 8.53 7.90 1pa3A1 ASN 84 HA 0.01 0.00 0.37 -0.75 4.76 4.39 1pa3A1 ASN 84 HB2 0.05 0.12 0.00 -0.04 2.88 3.01 1pa3A1 ASN 84 HB3 0.02 -0.08 0.15 -0.04 2.79 2.83 1pa3A1 ASN 84 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 1pa3A1 ASN 84 HD22 0.03 0.02 -0.14 -0.04 7.74 7.62 1pa3A1 ILE 85 H 0.05 0.56 0.00 -0.55 8.25 8.31 1pa3A1 ILE 85 HA 0.05 0.29 0.88 -0.75 4.18 4.65 1pa3A1 ILE 85 HB 0.05 -0.17 0.09 -0.04 1.89 1.82 1pa3A1 ILE 85 HG12 0.09 0.12 -0.13 -0.04 1.49 1.53 1pa3A1 ILE 85 HG13 0.05 0.04 -0.05 -0.04 1.21 1.20 1pa3A1 ILE 85 HG23 0.17 0.11 -0.22 -0.04 0.93 0.95 1pa3A1 ILE 85 HD13 0.05 -0.08 -0.02 -0.04 0.88 0.79 1pa3A1 CYS 86 H 0.06 0.26 -0.05 -0.55 8.50 8.22 1pa3A1 CYS 86 HA 0.37 0.02 0.84 -0.75 4.58 5.06 1pa3A1 CYS 86 HB2 0.14 -0.02 0.12 -0.04 2.97 3.17 1pa3A1 CYS 86 HB3 0.01 -0.02 -0.29 -0.04 2.97 2.62 1pa3A1 GLY 87 H 0.05 0.12 -0.19 -0.55 8.43 7.86 1pa3A1 GLY 87 HA2 0.02 0.05 0.22 -0.51 4.01 3.79 1pa3A1 GLY 87 HA3 0.04 0.13 0.48 -0.51 4.01 4.16 1pa3A1 GLU 88 H 0.02 0.08 0.05 -0.55 8.60 8.20 1pa3A1 GLU 88 HA 0.01 0.31 0.90 -0.75 4.29 4.77 1pa3A1 GLU 88 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1pa3A1 GLU 88 HB3 0.01 0.05 0.20 -0.04 1.99 2.20 1pa3A1 GLU 88 HG2 0.00 0.10 -0.07 -0.04 2.34 2.34 1pa3A1 GLU 88 HG3 0.00 -0.11 -0.27 -0.04 2.34 1.92 1pa3A1 SER 89 H 0.02 0.19 -0.17 -0.55 8.46 7.96 1pa3A1 SER 89 HA 0.01 0.23 0.52 -0.75 4.49 4.50 1pa3A1 SER 89 HB2 0.01 0.01 0.14 -0.04 3.95 4.07 1pa3A1 SER 89 HB3 0.02 0.21 -0.18 -0.04 3.93 3.93 1pa3A1 GLU 90 H 0.00 0.24 0.14 -0.55 8.60 8.43 1pa3A1 GLU 90 HA 0.01 0.14 0.38 -0.75 4.29 4.07 1pa3A1 GLU 90 HB2 -0.01 -0.05 0.22 -0.04 2.09 2.20 1pa3A1 GLU 90 HB3 -0.03 0.06 -0.00 -0.04 1.99 1.98 1pa3A1 GLU 90 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 1pa3A1 GLU 90 HG3 -0.00 0.02 0.08 -0.04 2.34 2.40 1pa3A1 LEU 91 H -0.03 0.12 -0.05 -0.55 8.37 7.86 1pa3A1 LEU 91 HA -0.14 0.11 0.38 -0.75 4.35 3.95 1pa3A1 LEU 91 HB2 -0.06 0.02 0.12 -0.04 1.64 1.69 1pa3A1 LEU 91 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 1pa3A1 LEU 91 HG -0.55 -0.00 -0.07 -0.04 1.64 0.98 1pa3A1 LEU 91 HD13 -0.17 0.01 0.03 -0.04 0.93 0.77 1pa3A1 LEU 91 HD23 0.07 0.02 -0.01 -0.04 0.89 0.94 1pa3A1 ASN 92 H -0.00 0.07 -0.21 -0.55 8.53 7.84 1pa3A1 ASN 92 HA 0.10 0.06 0.46 -0.75 4.76 4.63 1pa3A1 ASN 92 HB2 0.04 -0.07 0.05 -0.04 2.88 2.87 1pa3A1 ASN 92 HB3 0.07 0.01 -0.00 -0.04 2.79 2.83 1pa3A1 ASN 92 HD21 0.08 0.10 0.02 -0.04 7.03 7.18 1pa3A1 ASN 92 HD22 0.05 -0.06 -0.01 -0.04 7.74 7.69 1pa3A1 GLU 93 H 0.03 0.59 -0.26 -0.55 8.60 8.41 1pa3A1 GLU 93 HA 0.07 0.36 0.57 -0.75 4.29 4.54 1pa3A1 GLU 93 HB2 0.04 0.07 0.11 -0.04 2.09 2.27 1pa3A1 GLU 93 HB3 0.07 0.10 0.17 -0.04 1.99 2.28 1pa3A1 GLU 93 HG2 0.09 -0.08 -0.03 -0.04 2.34 2.28 1pa3A1 GLU 93 HG3 0.08 0.13 0.12 -0.04 2.34 2.63 1pa3A1 PHE 94 H 0.09 0.40 -0.19 -0.55 8.34 8.09 1pa3A1 PHE 94 HA 0.02 0.03 0.41 -0.75 4.62 4.32 1pa3A1 PHE 94 HB2 -0.08 -0.01 0.10 -0.04 3.15 3.13 1pa3A1 PHE 94 HB3 -0.27 0.22 0.25 -0.04 3.06 3.21 1pa3A1 PHE 94 HD2 -0.26 0.02 -0.02 -0.04 7.28 6.97 1pa3A1 PHE 94 HE2 0.18 0.01 -0.04 -0.04 7.38 7.48 1pa3A1 PHE 94 HZ 0.09 0.02 -0.04 -0.04 7.32 7.35 1pa3A1 TYR 95 H -0.09 0.47 0.02 -0.55 8.29 8.14 1pa3A1 TYR 95 HA -0.36 0.04 0.43 -0.75 4.56 3.93 1pa3A1 TYR 95 HB2 0.03 -0.01 0.13 -0.04 3.06 3.17 1pa3A1 TYR 95 HB3 0.01 0.02 0.01 -0.04 2.98 2.97 1pa3A1 TYR 95 HD2 0.06 -0.05 -0.04 -0.04 7.15 7.08 1pa3A1 TYR 95 HE2 0.24 0.00 -0.04 -0.04 6.85 7.01 1pa3A1 ALA 96 H 0.01 0.58 -0.25 -0.55 8.40 8.19 1pa3A1 ALA 96 HA -0.14 -0.05 0.39 -0.75 4.34 3.79 1pa3A1 ALA 96 HB3 -0.26 0.03 0.07 -0.04 1.41 1.21 1pa3A1 ASP 97 H -0.04 0.55 -0.12 -0.55 8.40 8.24 1pa3A1 ASP 97 HA 0.22 -0.04 0.36 -0.75 4.63 4.43 1pa3A1 ASP 97 HB2 0.11 0.15 0.18 -0.04 2.71 3.10 1pa3A1 ASP 97 HB3 -0.08 0.14 0.16 -0.04 2.70 2.88 1pa3A1 MET 98 H -0.32 0.63 -0.21 -0.55 8.47 8.03 1pa3A1 MET 98 HA -0.10 0.00 0.40 -0.75 4.52 4.06 1pa3A1 MET 98 HB2 -0.81 0.03 0.08 -0.04 2.15 1.41 1pa3A1 MET 98 HB3 -0.24 0.11 0.19 -0.04 2.03 2.06 1pa3A1 MET 98 HG2 -0.03 -0.03 -0.27 -0.04 2.63 2.26 1pa3A1 MET 98 HG3 -0.01 -0.03 -0.00 -0.04 2.56 2.48 1pa3A1 MET 98 HE3 -0.04 0.00 -0.02 -0.04 2.10 2.01 1pa3A1 ILE 99 H -0.05 0.63 -0.02 -0.55 8.25 8.26 1pa3A1 ILE 99 HA 0.08 0.05 0.43 -0.75 4.18 4.00 1pa3A1 ILE 99 HB -0.00 -0.01 0.08 -0.04 1.89 1.91 1pa3A1 ILE 99 HG12 -0.16 0.04 0.03 -0.04 1.49 1.36 1pa3A1 ILE 99 HG13 -0.11 -0.04 -0.52 -0.04 1.21 0.50 1pa3A1 ILE 99 HG23 -0.03 0.08 0.07 -0.04 0.93 1.01 1pa3A1 ILE 99 HD13 -0.72 0.00 -0.09 -0.04 0.88 0.03 1pa3A1 PHE 100 H 0.09 0.64 -0.21 -0.55 8.34 8.30 1pa3A1 PHE 100 HA -0.04 -0.03 0.41 -0.75 4.62 4.21 1pa3A1 PHE 100 HB2 -0.09 0.00 0.05 -0.04 3.15 3.08 1pa3A1 PHE 100 HB3 0.06 0.18 0.13 -0.04 3.06 3.40 1pa3A1 PHE 100 HD2 0.11 0.01 -0.01 -0.04 7.28 7.35 1pa3A1 PHE 100 HE2 0.07 -0.01 -0.02 -0.04 7.38 7.37 1pa3A1 PHE 100 HZ 0.05 -0.04 -0.06 -0.04 7.32 7.22 1pa3A1 CYS 101 H 0.07 0.61 -0.15 -0.55 8.50 8.48 1pa3A1 CYS 101 HA -0.17 -0.03 0.43 -0.75 4.58 4.05 1pa3A1 CYS 101 HB2 0.03 0.21 0.15 -0.04 2.97 3.32 1pa3A1 CYS 101 HB3 0.01 -0.06 0.04 -0.04 2.97 2.92 1pa3A1 GLY 102 H 0.10 0.33 -0.46 -0.55 8.43 7.85 1pa3A1 GLY 102 HA2 0.29 0.02 0.48 -0.51 4.01 4.29 1pa3A1 GLY 102 HA3 0.34 0.06 0.33 -0.51 4.01 4.23 1pa3A1 VAL 103 H 0.11 0.58 -0.05 -0.55 8.24 8.32 1pa3A1 VAL 103 HA 0.10 -0.01 0.34 -0.75 4.13 3.82 1pa3A1 VAL 103 HB -0.01 0.17 0.14 -0.04 2.12 2.38 1pa3A1 VAL 103 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.69 1pa3A1 VAL 103 HG23 -0.08 0.05 -0.04 -0.04 0.95 0.84 1pa3A1 GLN 104 H -0.17 0.44 -0.29 -0.55 8.47 7.91 1pa3A1 GLN 104 HA -0.05 -0.00 0.37 -0.75 4.36 3.92 1pa3A1 GLN 104 HB2 -0.15 0.16 0.08 -0.04 2.15 2.20 1pa3A1 GLN 104 HB3 -0.14 -0.05 0.01 -0.04 2.02 1.80 1pa3A1 GLN 104 HG2 -0.57 0.31 0.09 -0.04 2.40 2.19 1pa3A1 GLN 104 HG3 -0.40 -0.04 0.01 -0.04 2.39 1.92 1pa3A1 GLN 104 HE21 -0.12 -0.08 -0.01 -0.04 6.97 6.72 1pa3A1 GLN 104 HE22 -0.28 0.00 -0.02 -0.04 7.69 7.36 1pa3A1 ASP 105 H -0.12 0.40 -0.25 -0.55 8.40 7.89 1pa3A1 ASP 105 HA -0.10 0.02 0.39 -0.75 4.63 4.19 1pa3A1 ASP 105 HB2 -0.14 0.26 0.27 -0.04 2.71 3.05 1pa3A1 ASP 105 HB3 -0.63 -0.03 0.06 -0.04 2.70 2.05 1pa3A1 ILE 106 H -0.68 0.41 -0.04 -0.55 8.25 7.39 1pa3A1 ILE 106 HA -0.39 0.01 0.43 -0.75 4.18 3.47 1pa3A1 ILE 106 HB -1.72 0.03 0.08 -0.04 1.89 0.23 1pa3A1 ILE 106 HG12 -0.57 -0.03 -0.01 -0.04 1.49 0.84 1pa3A1 ILE 106 HG13 -0.36 0.02 -0.04 -0.04 1.21 0.79 1pa3A1 ILE 106 HG23 -0.15 0.03 -0.08 -0.04 0.93 0.69 1pa3A1 ILE 106 HD13 0.07 -0.03 -0.06 -0.04 0.88 0.83 1pa3A1 HIS 107 H -0.03 0.55 -0.26 -0.55 8.41 8.13 1pa3A1 HIS 107 HA 0.00 0.02 0.41 -0.75 4.63 4.32 1pa3A1 HIS 107 HB2 -0.08 0.21 0.12 -0.04 3.26 3.48 1pa3A1 HIS 107 HB3 -0.02 -0.00 0.05 -0.04 3.20 3.19 1pa3A1 HIS 107 HD2 0.22 -0.03 0.13 -0.04 6.97 7.24 1pa3A1 HIS 107 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 1pa3A1 TYR 108 H 0.13 0.61 -0.25 -0.55 8.29 8.23 1pa3A1 TYR 108 HA -0.09 -0.01 0.42 -0.75 4.56 4.13 1pa3A1 TYR 108 HB2 -0.07 0.07 0.14 -0.04 3.06 3.16 1pa3A1 TYR 108 HB3 -0.06 0.13 0.19 -0.04 2.98 3.20 1pa3A1 TYR 108 HD2 -0.06 -0.01 -0.11 -0.04 7.15 6.94 1pa3A1 TYR 108 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.71 1pa3A1 LYS 109 H 0.12 0.49 -0.01 -0.55 8.42 8.47 1pa3A1 LYS 109 HA 0.05 0.01 0.30 -0.75 4.32 3.92 1pa3A1 LYS 109 HB2 0.07 0.05 0.18 -0.04 1.87 2.13 1pa3A1 LYS 109 HB3 0.23 -0.03 -0.09 -0.04 1.79 1.86 1pa3A1 LYS 109 HG2 0.15 -0.05 -0.00 -0.04 1.46 1.51 1pa3A1 LYS 109 HG3 0.13 -0.01 0.02 -0.04 1.46 1.55 1pa3A1 LYS 109 HD2 0.14 -0.02 0.03 -0.04 1.69 1.80 1pa3A1 LYS 109 HD3 -0.01 0.13 -0.07 -0.04 1.68 1.69 1pa3A1 LYS 109 HE2 0.14 -0.01 -0.01 -0.04 2.99 3.06 1pa3A1 LYS 109 HE3 0.11 -0.01 -0.02 -0.04 2.99 3.04 1pa3A1 PHE 110 H 0.12 0.57 -0.37 -0.55 8.34 8.10 1pa3A1 PHE 110 HA -0.96 -0.06 0.34 -0.75 4.62 3.18 1pa3A1 PHE 110 HB2 -0.02 -0.05 0.10 -0.04 3.15 3.14 1pa3A1 PHE 110 HB3 0.02 0.21 0.19 -0.04 3.06 3.43 1pa3A1 PHE 110 HD2 -0.05 0.00 0.02 -0.04 7.28 7.21 1pa3A1 PHE 110 HE2 -0.09 -0.04 -0.01 -0.04 7.38 7.20 1pa3A1 PHE 110 HZ -0.15 0.06 -0.03 -0.04 7.32 7.17 1pa3A1 ASN 111 H -0.16 0.51 -0.06 -0.55 8.53 8.27 1pa3A1 ASN 111 HA -0.66 0.06 0.59 -0.75 4.76 3.99 1pa3A1 ASN 111 HB2 -0.29 0.08 0.17 -0.04 2.88 2.80 1pa3A1 ASN 111 HB3 -0.30 -0.08 0.18 -0.04 2.79 2.54 1pa3A1 ASN 111 HD21 -0.07 -0.07 0.04 -0.04 7.03 6.89 1pa3A1 ASN 111 HD22 -0.25 0.01 0.10 -0.04 7.74 7.56 1pa3A1 ASN 112 H -0.36 0.52 -0.72 -0.55 8.53 7.42 1pa3A1 ASN 112 HA -0.27 0.08 0.82 -0.75 4.76 4.65 1pa3A1 ASN 112 HB2 -0.52 0.03 -0.13 -0.04 2.88 2.22 1pa3A1 ASN 112 HB3 -0.17 0.02 0.05 -0.04 2.79 2.65 1pa3A1 ASN 112 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 1pa3A1 ASN 112 HD22 0.01 -0.01 0.00 -0.04 7.74 7.71 1pa3A1 THR 113 H -0.37 0.47 -0.07 -0.55 8.28 7.76 1pa3A1 THR 113 HA -0.11 0.10 0.94 -0.75 4.39 4.57 1pa3A1 THR 113 HB -0.12 -0.18 -0.16 -0.04 4.32 3.82 1pa3A1 THR 113 HG23 -0.37 0.12 -0.10 -0.04 1.22 0.83 1pa3A1 ASN 114 H -0.04 0.17 0.16 -0.55 8.53 8.28 1pa3A1 ASN 114 HA -0.01 0.20 0.52 -0.75 4.76 4.72 1pa3A1 ASN 114 HB2 -0.02 -0.07 0.15 -0.04 2.88 2.91 1pa3A1 ASN 114 HB3 -0.09 0.28 -0.20 -0.04 2.79 2.74 1pa3A1 ASN 114 HD21 0.00 0.03 -0.08 -0.04 7.03 6.93 1pa3A1 ASN 114 HD22 -0.06 0.11 -0.09 -0.04 7.74 7.65 1pa3A1 LEU 115 H 0.04 0.27 0.17 -0.55 8.37 8.30 1pa3A1 LEU 115 HA 0.04 0.03 0.43 -0.75 4.35 4.09 1pa3A1 LEU 115 HB2 0.05 0.05 0.22 -0.04 1.64 1.91 1pa3A1 LEU 115 HB3 0.08 0.03 0.10 -0.04 1.64 1.81 1pa3A1 LEU 115 HG 0.04 0.06 0.05 -0.04 1.64 1.75 1pa3A1 LEU 115 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 1pa3A1 LEU 115 HD23 0.05 0.00 0.06 -0.04 0.89 0.97 1pa3A1 PHE 116 H 0.18 0.12 -0.05 -0.55 8.34 8.04 1pa3A1 PHE 116 HA -0.01 0.10 0.38 -0.75 4.62 4.33 1pa3A1 PHE 116 HB2 -0.02 -0.02 0.11 -0.04 3.15 3.18 1pa3A1 PHE 116 HB3 -0.03 0.01 -0.01 -0.04 3.06 2.98 1pa3A1 PHE 116 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.15 1pa3A1 PHE 116 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.33 1pa3A1 PHE 116 HZ -0.01 0.01 0.01 -0.04 7.32 7.28 1pa3A1 LYS 117 H 0.09 0.08 -0.36 -0.55 8.42 7.68 1pa3A1 LYS 117 HA -0.02 0.17 0.58 -0.75 4.32 4.30 1pa3A1 LYS 117 HB2 0.01 -0.12 0.12 -0.04 1.87 1.84 1pa3A1 LYS 117 HB3 0.01 0.04 0.10 -0.04 1.79 1.90 1pa3A1 LYS 117 HG2 0.08 0.04 -0.00 -0.04 1.46 1.53 1pa3A1 LYS 117 HG3 0.08 -0.09 -0.04 -0.04 1.46 1.38 1pa3A1 LYS 117 HD2 -0.02 0.05 0.04 -0.04 1.69 1.71 1pa3A1 LYS 117 HD3 0.00 0.00 0.06 -0.04 1.68 1.70 1pa3A1 LYS 117 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 1pa3A1 LYS 117 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1pa3A1 GLN 118 H -0.02 0.54 -0.25 -0.55 8.47 8.19 1pa3A1 GLN 118 HA -0.02 -0.04 0.36 -0.75 4.36 3.91 1pa3A1 GLN 118 HB2 -0.05 0.19 0.04 -0.04 2.15 2.29 1pa3A1 GLN 118 HB3 -0.03 -0.08 0.22 -0.04 2.02 2.08 1pa3A1 GLN 118 HG2 -0.06 -0.06 0.05 -0.04 2.40 2.28 1pa3A1 GLN 118 HG3 -0.11 0.15 -0.10 -0.04 2.39 2.29 1pa3A1 GLN 118 HE21 -0.10 -0.02 0.01 -0.04 6.97 6.82 1pa3A1 GLN 118 HE22 -0.08 -0.03 0.02 -0.04 7.69 7.55 1pa3A1 ASN 119 H 0.00 0.17 -0.12 -0.55 8.53 8.02 1pa3A1 ASN 119 HA 0.02 0.21 0.69 -0.75 4.76 4.93 1pa3A1 ASN 119 HB2 -0.00 0.06 -0.03 -0.04 2.88 2.86 1pa3A1 ASN 119 HB3 -0.02 -0.16 0.06 -0.04 2.79 2.63 1pa3A1 ASN 119 HD21 0.06 0.04 -0.02 -0.04 7.03 7.07 1pa3A1 ASN 119 HD22 0.06 -0.17 0.10 -0.04 7.74 7.69 1pa3A1 GLU 120 H 0.01 0.09 -0.05 -0.55 8.60 8.10 1pa3A1 GLU 120 HA -0.01 0.10 0.29 -0.75 4.29 3.90 1pa3A1 GLU 120 HB2 -0.00 0.03 -0.02 -0.04 2.09 2.05 1pa3A1 GLU 120 HB3 -0.07 0.10 -0.00 -0.04 1.99 1.98 1pa3A1 GLU 120 HG2 0.05 -0.02 -0.19 -0.04 2.34 2.14 1pa3A1 GLU 120 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.17 1pa3A1 THR 121 H 0.00 0.14 -0.32 -0.55 8.28 7.55 1pa3A1 THR 121 HA -0.02 0.12 0.48 -0.75 4.39 4.21 1pa3A1 THR 121 HB 0.00 0.05 -0.04 -0.04 4.32 4.28 1pa3A1 THR 121 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.17 1pa3A1 THR 122 H 0.03 0.23 -0.07 -0.55 8.28 7.93 1pa3A1 THR 122 HA 0.03 0.08 0.36 -0.75 4.39 4.10 1pa3A1 THR 122 HB 0.05 0.00 0.12 -0.04 4.32 4.45 1pa3A1 THR 122 HG23 0.02 0.01 0.06 -0.04 1.22 1.28 1pa3A1 PHE 123 H 0.15 0.24 -0.59 -0.55 8.34 7.58 1pa3A1 PHE 123 HA 0.03 0.01 0.67 -0.75 4.62 4.57 1pa3A1 PHE 123 HB2 0.01 0.06 -0.01 -0.04 3.15 3.17 1pa3A1 PHE 123 HB3 -0.06 0.08 0.10 -0.04 3.06 3.14 1pa3A1 PHE 123 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.15 1pa3A1 PHE 123 HE2 0.16 0.03 -0.06 -0.04 7.38 7.47 1pa3A1 PHE 123 HZ 0.07 0.03 -0.03 -0.04 7.32 7.35 1pa3A1 LEU 124 H 0.07 0.52 0.09 -0.55 8.37 8.50 1pa3A1 LEU 124 HA -0.17 0.00 0.38 -0.75 4.35 3.81 1pa3A1 LEU 124 HB2 -0.08 0.15 0.29 -0.04 1.64 1.96 1pa3A1 LEU 124 HB3 -0.06 -0.00 -0.01 -0.04 1.64 1.52 1pa3A1 LEU 124 HG -0.20 -0.02 0.03 -0.04 1.64 1.41 1pa3A1 LEU 124 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1pa3A1 LEU 124 HD23 -0.92 0.02 0.07 -0.04 0.89 0.02 1pa3A1 ASN 125 H -0.03 0.58 -0.15 -0.55 8.53 8.39 1pa3A1 ASN 125 HA -0.02 0.20 0.83 -0.75 4.76 5.01 1pa3A1 ASN 125 HB2 -0.01 0.01 -0.03 -0.04 2.88 2.81 1pa3A1 ASN 125 HB3 -0.00 -0.02 0.09 -0.04 2.79 2.81 1pa3A1 ASN 125 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.92 1pa3A1 ASN 125 HD22 -0.00 -0.03 -0.07 -0.04 7.74 7.60 1pa3A1 GLU 126 H -0.05 0.13 -0.41 -0.55 8.60 7.73 1pa3A1 GLU 126 HA -0.01 0.22 1.09 -0.75 4.29 4.84 1pa3A1 GLU 126 HB2 0.02 0.31 0.23 -0.04 2.09 2.61 1pa3A1 GLU 126 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1pa3A1 GLU 126 HG2 0.01 0.00 -0.03 -0.04 2.34 2.29 1pa3A1 GLU 126 HG3 0.00 0.00 -0.70 -0.04 2.34 1.61 1pa3A1 ASP 127 H -0.02 0.36 0.33 -0.55 8.40 8.53 1pa3A1 ASP 127 HA 0.16 0.05 0.52 -0.75 4.63 4.61 1pa3A1 ASP 127 HB2 -0.00 -0.00 0.23 -0.04 2.71 2.89 1pa3A1 ASP 127 HB3 0.16 -0.03 0.04 -0.04 2.70 2.83 1pa3A1 LEU 128 H -0.45 0.57 0.03 -0.55 8.37 7.97 1pa3A1 LEU 128 HA -0.24 -0.02 0.33 -0.75 4.35 3.66 1pa3A1 LEU 128 HB2 -0.90 0.13 0.02 -0.04 1.64 0.85 1pa3A1 LEU 128 HB3 -0.24 0.15 0.01 -0.04 1.64 1.52 1pa3A1 LEU 128 HG -0.39 -0.00 -0.05 -0.04 1.64 1.15 1pa3A1 LEU 128 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1pa3A1 LEU 128 HD23 -0.13 -0.03 -0.02 -0.04 0.89 0.67 1pa3A1 PRO 129 HA 0.01 0.01 0.37 -0.51 4.44 4.33 1pa3A1 PRO 129 HB2 0.03 0.08 -0.06 -0.04 2.28 2.30 1pa3A1 PRO 129 HB3 0.17 0.00 0.00 -0.04 2.02 2.15 1pa3A1 PRO 129 HG2 0.01 0.15 -0.16 -0.04 2.03 1.99 1pa3A1 PRO 129 HG3 0.04 0.04 -0.01 -0.04 2.03 2.06 1pa3A1 PRO 129 HD2 -0.06 0.10 -0.65 -0.04 3.68 3.03 1pa3A1 PRO 129 HD3 -0.15 0.19 -0.15 -0.04 3.65 3.51 1pa3A1 LYS 130 H -0.05 0.47 -0.25 -0.55 8.42 8.04 1pa3A1 LYS 130 HA -0.25 0.01 0.38 -0.75 4.32 3.70 1pa3A1 LYS 130 HB2 -0.08 0.27 0.20 -0.04 1.87 2.22 1pa3A1 LYS 130 HB3 -0.13 0.04 0.15 -0.04 1.79 1.81 1pa3A1 LYS 130 HG2 -0.57 -0.05 -0.06 -0.04 1.46 0.73 1pa3A1 LYS 130 HG3 -0.22 -0.03 0.06 -0.04 1.46 1.23 1pa3A1 LYS 130 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1pa3A1 LYS 130 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.57 1pa3A1 LYS 130 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 1pa3A1 LYS 130 HE3 -0.02 0.17 0.01 -0.04 2.99 3.11 1pa3A1 TRP 131 H 0.10 0.65 -0.12 -0.55 7.97 8.06 1pa3A1 TRP 131 HA -0.62 -0.00 0.47 -0.75 4.62 3.71 1pa3A1 TRP 131 HB2 -0.09 0.16 0.14 -0.04 3.23 3.40 1pa3A1 TRP 131 HB3 -0.04 -0.07 -0.02 -0.04 3.23 3.05 1pa3A1 TRP 131 HD1 -0.05 0.35 0.13 -0.04 7.22 7.61 1pa3A1 TRP 131 HE1 0.10 -0.01 -0.01 -0.04 10.20 10.24 1pa3A1 TRP 131 HE3 -0.22 -0.04 -0.02 -0.04 7.59 7.26 1pa3A1 TRP 131 HZ2 0.07 0.01 -0.01 -0.04 7.44 7.46 1pa3A1 TRP 131 HZ3 -0.03 -0.07 0.04 -0.04 7.13 7.03 1pa3A1 TRP 131 HH2 -0.00 0.00 0.06 -0.04 7.19 7.21 1pa3A1 SER 132 H -0.07 0.69 -0.06 -0.55 8.46 8.47 1pa3A1 SER 132 HA 0.18 -0.03 0.41 -0.75 4.49 4.30 1pa3A1 SER 132 HB2 -1.17 0.15 0.09 -0.04 3.95 2.97 1pa3A1 SER 132 HB3 -1.51 -0.09 -0.00 -0.04 3.93 2.29 1pa3A1 GLY 133 H -0.25 0.55 -0.44 -0.55 8.43 7.75 1pa3A1 GLY 133 HA2 0.20 -0.02 0.49 -0.51 4.01 4.17 1pa3A1 GLY 133 HA3 -0.01 0.14 0.31 -0.51 4.01 3.93 1pa3A1 TYR 134 H -0.43 0.35 -0.10 -0.55 8.29 7.56 1pa3A1 TYR 134 HA -0.17 0.03 0.44 -0.75 4.56 4.11 1pa3A1 TYR 134 HB2 -0.65 0.14 0.16 -0.04 3.06 2.66 1pa3A1 TYR 134 HB3 -0.42 -0.06 0.05 -0.04 2.98 2.50 1pa3A1 TYR 134 HD2 -0.89 -0.03 0.01 -0.04 7.15 6.20 1pa3A1 TYR 134 HE2 -1.00 -0.02 -0.04 -0.04 6.85 5.75 1pa3A1 PHE 135 H -0.05 0.44 -0.24 -0.55 8.34 7.94 1pa3A1 PHE 135 HA 0.26 0.04 0.49 -0.75 4.62 4.65 1pa3A1 PHE 135 HB2 0.12 0.11 0.12 -0.04 3.15 3.46 1pa3A1 PHE 135 HB3 0.39 -0.05 0.00 -0.04 3.06 3.36 1pa3A1 PHE 135 HD2 0.11 -0.02 -0.06 -0.04 7.28 7.27 1pa3A1 PHE 135 HE2 0.11 -0.01 -0.08 -0.04 7.38 7.36 1pa3A1 PHE 135 HZ 0.17 -0.02 -0.21 -0.04 7.32 7.22 1pa3A1 GLU 136 H 0.18 0.55 -0.09 -0.55 8.60 8.69 1pa3A1 GLU 136 HA 0.11 -0.06 0.36 -0.75 4.29 3.95 1pa3A1 GLU 136 HB2 0.19 0.16 0.24 -0.04 2.09 2.64 1pa3A1 GLU 136 HB3 0.13 -0.01 -0.00 -0.04 1.99 2.07 1pa3A1 GLU 136 HG2 0.26 0.10 0.09 -0.04 2.34 2.75 1pa3A1 GLU 136 HG3 0.48 0.07 0.05 -0.04 2.34 2.91 1pa3A1 LYS 137 H 0.11 0.57 -0.13 -0.55 8.42 8.42 1pa3A1 LYS 137 HA 0.06 -0.01 0.38 -0.75 4.32 4.00 1pa3A1 LYS 137 HB2 0.07 0.17 0.13 -0.04 1.87 2.20 1pa3A1 LYS 137 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 1pa3A1 LYS 137 HG2 0.05 -0.07 0.07 -0.04 1.46 1.46 1pa3A1 LYS 137 HG3 0.08 0.34 0.16 -0.04 1.46 2.00 1pa3A1 LYS 137 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.72 1pa3A1 LYS 137 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1pa3A1 LYS 137 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 1pa3A1 LYS 137 HE3 0.05 0.02 -0.02 -0.04 2.99 3.01 1pa3A1 LEU 138 H 0.17 0.39 -0.30 -0.55 8.37 8.08 1pa3A1 LEU 138 HA 0.08 -0.01 0.48 -0.75 4.35 4.15 1pa3A1 LEU 138 HB2 0.48 0.10 0.16 -0.04 1.64 2.34 1pa3A1 LEU 138 HB3 0.31 -0.04 0.07 -0.04 1.64 1.93 1pa3A1 LEU 138 HG 0.10 0.22 0.11 -0.04 1.64 2.02 1pa3A1 LEU 138 HD13 0.14 -0.04 -0.02 -0.04 0.93 0.97 1pa3A1 LEU 138 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1pa3A1 LEU 139 H 0.10 0.50 -0.15 -0.55 8.37 8.27 1pa3A1 LEU 139 HA -0.15 0.08 0.48 -0.75 4.35 4.01 1pa3A1 LEU 139 HB2 -0.04 0.08 0.19 -0.04 1.64 1.83 1pa3A1 LEU 139 HB3 -0.07 -0.04 -0.06 -0.04 1.64 1.44 1pa3A1 LEU 139 HG -0.74 0.05 -0.06 -0.04 1.64 0.84 1pa3A1 LEU 139 HD13 -0.29 -0.03 -0.28 -0.04 0.93 0.29 1pa3A1 LEU 139 HD23 -0.66 0.01 -0.19 -0.04 0.89 -0.00 1pa3A1 LYS 140 H 0.05 0.74 0.03 -0.55 8.42 8.68 1pa3A1 LYS 140 HA 0.06 -0.02 0.33 -0.75 4.32 3.94 1pa3A1 LYS 140 HB2 0.05 0.05 0.17 -0.04 1.87 2.10 1pa3A1 LYS 140 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 1pa3A1 LYS 140 HG2 0.04 -0.01 0.03 -0.04 1.46 1.47 1pa3A1 LYS 140 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.41 1pa3A1 LYS 140 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 1pa3A1 LYS 140 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1pa3A1 LYS 140 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 1pa3A1 LYS 140 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1pa3A1 LYS 141 H 0.05 0.49 -0.20 -0.55 8.42 8.20 1pa3A1 LYS 141 HA 0.06 0.02 0.44 -0.75 4.32 4.08 1pa3A1 LYS 141 HB2 0.02 0.09 0.18 -0.04 1.87 2.12 1pa3A1 LYS 141 HB3 0.02 -0.07 0.02 -0.04 1.79 1.71 1pa3A1 LYS 141 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 1pa3A1 LYS 141 HG3 0.02 0.20 0.07 -0.04 1.46 1.71 1pa3A1 LYS 141 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 1pa3A1 LYS 141 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1pa3A1 LYS 141 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1pa3A1 LYS 141 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1pa3A1 ASN 142 H 0.03 0.45 -0.06 -0.55 8.53 8.40 1pa3A1 ASN 142 HA -0.01 -0.03 0.52 -0.75 4.76 4.49 1pa3A1 ASN 142 HB2 0.03 -0.06 0.16 -0.04 2.88 2.97 1pa3A1 ASN 142 HB3 -0.00 0.16 0.12 -0.04 2.79 3.03 1pa3A1 ASN 142 HD21 0.08 0.18 -0.29 -0.04 7.03 6.95 1pa3A1 ASN 142 HD22 0.03 0.53 -0.14 -0.04 7.74 8.12 1pa3A1 HIS 143 H 0.08 0.23 -0.66 -0.55 8.41 7.52 1pa3A1 HIS 143 HA -0.01 0.00 0.14 -0.75 4.63 4.01 1pa3A1 HIS 143 HB2 -0.03 -0.10 0.05 -0.04 3.26 3.15 1pa3A1 HIS 143 HB3 -0.01 0.21 -0.03 -0.04 3.20 3.33 1pa3A1 HIS 143 HD2 -0.05 -0.05 0.05 -0.04 6.97 6.87 1pa3A1 HIS 143 HE1 0.00 -0.08 -0.02 -0.04 7.75 7.61 1pa3A1 LYS 150 HA -0.68 -0.05 0.18 -0.75 4.32 3.02 1pa3A1 LYS 150 HB2 -0.33 -0.02 0.03 -0.04 1.87 1.52 1pa3A1 LYS 150 HB3 -0.86 0.01 -0.05 -0.04 1.79 0.85 1pa3A1 LYS 150 HG2 -0.24 -0.02 0.05 -0.04 1.46 1.21 1pa3A1 LYS 150 HG3 -0.22 -0.01 0.03 -0.04 1.46 1.22 1pa3A1 LYS 150 HD2 -0.23 -0.00 0.03 -0.04 1.69 1.45 1pa3A1 LYS 150 HD3 -0.96 0.03 0.12 -0.04 1.68 0.83 1pa3A1 LYS 150 HE2 -0.44 0.01 0.02 -0.04 2.99 2.53 1pa3A1 LYS 150 HE3 -0.18 -0.02 0.01 -0.04 2.99 2.76 1pa3A1 TYR 151 H -0.62 0.25 0.67 -0.55 8.29 8.04 1pa3A1 TYR 151 HA -0.25 0.09 0.46 -0.75 4.56 4.10 1pa3A1 TYR 151 HB2 -0.55 0.28 0.45 -0.04 3.06 3.19 1pa3A1 TYR 151 HB3 -0.10 -0.13 0.04 -0.04 2.98 2.75 1pa3A1 TYR 151 HD2 -0.28 0.11 -0.12 -0.04 7.15 6.82 1pa3A1 TYR 151 HE2 -0.10 -0.02 -0.09 -0.04 6.85 6.59 1pa3A1 TYR 152 H -0.02 0.42 0.04 -0.55 8.29 8.18 1pa3A1 TYR 152 HA 0.22 0.06 0.67 -0.75 4.56 4.76 1pa3A1 TYR 152 HB2 0.02 0.16 -0.34 -0.04 3.06 2.86 1pa3A1 TYR 152 HB3 0.09 -0.06 -0.23 -0.04 2.98 2.75 1pa3A1 TYR 152 HD2 0.07 -0.04 -0.24 -0.04 7.15 6.89 1pa3A1 TYR 152 HE2 0.13 0.03 -0.10 -0.04 6.85 6.87 1pa3A1 PHE 153 H 0.44 0.01 0.05 -0.55 8.34 8.29 1pa3A1 PHE 153 HA 0.08 0.21 0.51 -0.75 4.62 4.67 1pa3A1 PHE 153 HB2 0.06 -0.15 0.03 -0.04 3.15 3.04 1pa3A1 PHE 153 HB3 0.03 0.00 -0.11 -0.04 3.06 2.95 1pa3A1 PHE 153 HD2 -0.02 -0.03 -0.09 -0.04 7.28 7.10 1pa3A1 PHE 153 HE2 -0.26 0.06 -0.01 -0.04 7.38 7.13 1pa3A1 PHE 153 HZ -0.20 -0.03 -0.07 -0.04 7.32 6.98 1pa3A1 VAL 154 H 0.22 0.05 -0.06 -0.55 8.24 7.90 1pa3A1 VAL 154 HA 0.13 0.23 0.93 -0.75 4.13 4.67 1pa3A1 VAL 154 HB 0.07 -0.05 -0.00 -0.04 2.12 2.10 1pa3A1 VAL 154 HG13 0.13 0.04 -0.05 -0.04 0.97 1.06 1pa3A1 VAL 154 HG23 0.11 -0.01 -0.29 -0.04 0.95 0.72 1pa3A1 GLY 155 H 0.09 0.12 0.10 -0.55 8.43 8.20 1pa3A1 GLY 155 HA2 0.05 0.04 0.32 -0.51 4.01 3.90 1pa3A1 GLY 155 HA3 0.02 -0.09 0.42 -0.51 4.01 3.86 1pa3A1 ASN 156 H -0.03 0.01 0.18 -0.55 8.53 8.15 1pa3A1 ASN 156 HA 0.11 0.29 0.82 -0.75 4.76 5.23 1pa3A1 ASN 156 HB2 0.03 0.05 0.13 -0.04 2.88 3.05 1pa3A1 ASN 156 HB3 0.01 0.02 -0.03 -0.04 2.79 2.75 1pa3A1 ASN 156 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1pa3A1 ASN 156 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 1pa3A1 ASN 157 H -0.20 0.08 0.12 -0.55 8.53 7.98 1pa3A1 ASN 157 HA -0.80 0.24 0.83 -0.75 4.76 4.29 1pa3A1 ASN 157 HB2 -0.13 -0.07 -0.09 -0.04 2.88 2.56 1pa3A1 ASN 157 HB3 -0.14 0.02 -0.00 -0.04 2.79 2.62 1pa3A1 ASN 157 HD21 0.01 0.03 0.05 -0.04 7.03 7.07 1pa3A1 ASN 157 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.66 1pa3A1 LEU 158 H -0.45 0.16 0.11 -0.55 8.37 7.65 1pa3A1 LEU 158 HA -0.10 -0.03 0.45 -0.75 4.35 3.92 1pa3A1 LEU 158 HB2 0.09 0.07 0.12 -0.04 1.64 1.88 1pa3A1 LEU 158 HB3 -0.07 0.04 0.11 -0.04 1.64 1.67 1pa3A1 LEU 158 HG -0.07 -0.10 0.08 -0.04 1.64 1.50 1pa3A1 LEU 158 HD13 -0.40 0.02 -0.00 -0.04 0.93 0.51 1pa3A1 LEU 158 HD23 -0.39 -0.00 -0.33 -0.04 0.89 0.13 1pa3A1 THR 159 H 0.02 0.07 0.31 -0.55 8.28 8.13 1pa3A1 THR 159 HA 0.01 0.31 0.76 -0.75 4.39 4.73 1pa3A1 THR 159 HB -0.03 0.05 0.07 -0.04 4.32 4.37 1pa3A1 THR 159 HG23 -0.01 0.06 -0.31 -0.04 1.22 0.92 1pa3A1 TYR 160 H 0.28 0.67 0.32 -0.55 8.29 9.00 1pa3A1 TYR 160 HA -0.13 0.08 0.43 -0.75 4.56 4.19 1pa3A1 TYR 160 HB2 -0.26 -0.02 0.08 -0.04 3.06 2.81 1pa3A1 TYR 160 HB3 -0.15 0.12 0.11 -0.04 2.98 3.01 1pa3A1 TYR 160 HD2 -0.46 0.16 0.05 -0.04 7.15 6.85 1pa3A1 TYR 160 HE2 -0.28 0.03 -0.01 -0.04 6.85 6.55 1pa3A1 ALA 161 H -0.41 0.08 -0.41 -0.55 8.40 7.11 1pa3A1 ALA 161 HA -0.25 0.11 0.47 -0.75 4.34 3.91 1pa3A1 ALA 161 HB3 -0.25 0.02 0.06 -0.04 1.41 1.20 1pa3A1 ASP 162 H 0.05 0.21 -0.07 -0.55 8.40 8.05 1pa3A1 ASP 162 HA 0.48 0.06 0.40 -0.75 4.63 4.82 1pa3A1 ASP 162 HB2 0.14 0.13 0.21 -0.04 2.71 3.15 1pa3A1 ASP 162 HB3 0.32 0.13 0.06 -0.04 2.70 3.18 1pa3A1 LEU 163 H 0.02 0.23 -0.23 -0.55 8.37 7.85 1pa3A1 LEU 163 HA 0.08 0.11 0.46 -0.75 4.35 4.25 1pa3A1 LEU 163 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 1pa3A1 LEU 163 HB3 0.00 -0.00 -0.04 -0.04 1.64 1.55 1pa3A1 LEU 163 HG -0.17 -0.01 -0.03 -0.04 1.64 1.39 1pa3A1 LEU 163 HD13 -0.17 0.00 -0.11 -0.04 0.93 0.61 1pa3A1 LEU 163 HD23 -0.24 0.02 -0.05 -0.04 0.89 0.57 1pa3A1 ALA 164 H 0.03 0.47 -0.19 -0.55 8.40 8.16 1pa3A1 ALA 164 HA 0.10 0.00 0.40 -0.75 4.34 4.09 1pa3A1 ALA 164 HB3 0.18 0.01 0.09 -0.04 1.41 1.65 1pa3A1 VAL 165 H -0.03 0.58 -0.13 -0.55 8.24 8.11 1pa3A1 VAL 165 HA -0.24 0.00 0.37 -0.75 4.13 3.50 1pa3A1 VAL 165 HB 0.02 0.09 0.11 -0.04 2.12 2.29 1pa3A1 VAL 165 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 1pa3A1 VAL 165 HG23 -0.96 0.02 0.00 -0.04 0.95 -0.03 1pa3A1 PHE 166 H 0.28 0.49 -0.22 -0.55 8.34 8.34 1pa3A1 PHE 166 HA 0.11 0.00 0.35 -0.75 4.62 4.33 1pa3A1 PHE 166 HB2 0.11 0.05 0.11 -0.04 3.15 3.37 1pa3A1 PHE 166 HB3 0.05 0.06 0.20 -0.04 3.06 3.33 1pa3A1 PHE 166 HD2 0.02 0.01 0.00 -0.04 7.28 7.28 1pa3A1 PHE 166 HE2 0.03 0.02 -0.09 -0.04 7.38 7.30 1pa3A1 PHE 166 HZ 0.03 0.04 -0.09 -0.04 7.32 7.26 1pa3A1 ASN 167 H 0.24 0.72 -0.06 -0.55 8.53 8.88 1pa3A1 ASN 167 HA -0.27 -0.00 0.29 -0.75 4.76 4.02 1pa3A1 ASN 167 HB2 0.15 0.03 0.05 -0.04 2.88 3.07 1pa3A1 ASN 167 HB3 0.04 0.08 0.10 -0.04 2.79 2.97 1pa3A1 ASN 167 HD21 0.14 -0.03 -0.10 -0.04 7.03 7.00 1pa3A1 ASN 167 HD22 0.08 0.05 -0.11 -0.04 7.74 7.71 1pa3A1 LEU 168 H -0.17 0.55 -0.46 -0.55 8.37 7.75 1pa3A1 LEU 168 HA -0.66 -0.03 0.40 -0.75 4.35 3.30 1pa3A1 LEU 168 HB2 -0.36 -0.02 0.10 -0.04 1.64 1.32 1pa3A1 LEU 168 HB3 -0.31 0.24 0.25 -0.04 1.64 1.78 1pa3A1 LEU 168 HG -0.86 -0.02 -0.34 -0.04 1.64 0.39 1pa3A1 LEU 168 HD13 -0.55 -0.01 -0.04 -0.04 0.93 0.29 1pa3A1 LEU 168 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.48 1pa3A1 TYR 169 H -0.13 0.57 0.06 -0.55 8.29 8.25 1pa3A1 TYR 169 HA -0.23 -0.01 0.51 -0.75 4.56 4.08 1pa3A1 TYR 169 HB2 -0.18 0.16 0.13 -0.04 3.06 3.12 1pa3A1 TYR 169 HB3 -0.13 -0.05 0.02 -0.04 2.98 2.78 1pa3A1 TYR 169 HD2 -0.13 0.10 0.03 -0.04 7.15 7.10 1pa3A1 TYR 169 HE2 -0.16 -0.02 -0.05 -0.04 6.85 6.58 1pa3A1 ASP 170 H -0.36 0.52 -0.30 -0.55 8.40 7.71 1pa3A1 ASP 170 HA -0.19 0.05 0.39 -0.75 4.63 4.12 1pa3A1 ASP 170 HB2 -0.86 0.02 -0.03 -0.04 2.71 1.79 1pa3A1 ASP 170 HB3 -0.43 0.07 0.02 -0.04 2.70 2.32 1pa3A1 ASP 171 H -0.28 0.42 -0.27 -0.55 8.40 7.72 1pa3A1 ASP 171 HA -0.08 0.05 0.56 -0.75 4.63 4.41 1pa3A1 ASP 171 HB2 -0.09 0.06 0.14 -0.04 2.71 2.78 1pa3A1 ASP 171 HB3 -0.31 0.14 0.19 -0.04 2.70 2.68 1pa3A1 ILE 172 H -0.46 0.46 -0.00 -0.55 8.25 7.70 1pa3A1 ILE 172 HA -1.01 0.01 0.43 -0.75 4.18 2.86 1pa3A1 ILE 172 HB -0.30 0.07 0.21 -0.04 1.89 1.82 1pa3A1 ILE 172 HG12 -0.82 -0.05 0.04 -0.04 1.49 0.62 1pa3A1 ILE 172 HG13 -0.87 0.15 0.10 -0.04 1.21 0.54 1pa3A1 ILE 172 HG23 0.09 -0.01 -0.14 -0.04 0.93 0.83 1pa3A1 ILE 172 HD13 -0.50 -0.03 -0.09 -0.04 0.88 0.21 1pa3A1 GLU 173 H -0.12 0.54 -0.19 -0.55 8.60 8.28 1pa3A1 GLU 173 HA 0.03 0.30 0.38 -0.75 4.29 4.25 1pa3A1 GLU 173 HB2 -0.04 0.09 0.06 -0.04 2.09 2.16 1pa3A1 GLU 173 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 1pa3A1 GLU 173 HG2 0.05 -0.09 -0.05 -0.04 2.34 2.22 1pa3A1 GLU 173 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 1pa3A1 THR 174 H -0.08 0.33 -0.73 -0.55 8.28 7.25 1pa3A1 THR 174 HA -0.02 0.06 0.48 -0.75 4.39 4.15 1pa3A1 THR 174 HB -0.01 -0.08 0.12 -0.04 4.32 4.30 1pa3A1 THR 174 HG23 -0.03 -0.01 0.11 -0.04 1.22 1.25 1pa3A1 LYS 175 H -0.11 0.40 -0.17 -0.55 8.42 7.99 1pa3A1 LYS 175 HA -0.17 0.11 0.86 -0.75 4.32 4.37 1pa3A1 LYS 175 HB2 -0.38 0.11 0.22 -0.04 1.87 1.79 1pa3A1 LYS 175 HB3 -1.12 -0.10 0.01 -0.04 1.79 0.54 1pa3A1 LYS 175 HG2 -0.08 0.02 -0.11 -0.04 1.46 1.24 1pa3A1 LYS 175 HG3 0.08 0.01 0.02 -0.04 1.46 1.53 1pa3A1 LYS 175 HD2 -0.20 -0.02 0.06 -0.04 1.69 1.48 1pa3A1 LYS 175 HD3 -0.15 -0.04 0.04 -0.04 1.68 1.49 1pa3A1 LYS 175 HE2 -0.39 0.07 0.06 -0.04 2.99 2.69 1pa3A1 LYS 175 HE3 -0.50 -0.01 0.02 -0.04 2.99 2.47 1pa3A1 TYR 176 H -0.12 0.50 0.22 -0.55 8.29 8.34 1pa3A1 TYR 176 HA 0.08 0.19 0.96 -0.75 4.56 5.03 1pa3A1 TYR 176 HB2 0.13 -0.01 0.01 -0.04 3.06 3.16 1pa3A1 TYR 176 HB3 0.12 0.00 0.09 -0.04 2.98 3.15 1pa3A1 TYR 176 HD2 0.23 0.06 -0.04 -0.04 7.15 7.36 1pa3A1 TYR 176 HE2 0.13 -0.01 -0.02 -0.04 6.85 6.91 1pa3A1 PRO 177 HA 0.08 0.10 0.43 -0.51 4.44 4.55 1pa3A1 PRO 177 HB2 0.07 0.02 -0.04 -0.04 2.28 2.28 1pa3A1 PRO 177 HB3 0.08 0.05 0.09 -0.04 2.02 2.20 1pa3A1 PRO 177 HG2 0.11 -0.01 0.00 -0.04 2.03 2.09 1pa3A1 PRO 177 HG3 0.09 0.03 0.04 -0.04 2.03 2.15 1pa3A1 PRO 177 HD2 0.27 0.04 0.22 -0.04 3.68 4.17 1pa3A1 PRO 177 HD3 0.17 0.17 0.18 -0.04 3.65 4.12 1pa3A1 SER 178 H 0.06 0.14 0.13 -0.55 8.46 8.25 1pa3A1 SER 178 HA 0.08 0.09 0.54 -0.75 4.49 4.45 1pa3A1 SER 178 HB2 0.04 0.01 0.20 -0.04 3.95 4.17 1pa3A1 SER 178 HB3 0.04 -0.08 0.05 -0.04 3.93 3.91 1pa3A1 SER 179 H 0.11 0.32 0.24 -0.55 8.46 8.58 1pa3A1 SER 179 HA 0.09 0.11 0.41 -0.75 4.49 4.35 1pa3A1 SER 179 HB2 0.13 -0.00 0.11 -0.04 3.95 4.15 1pa3A1 SER 179 HB3 0.10 0.12 0.08 -0.04 3.93 4.19 1pa3A1 LEU 180 H 0.07 0.12 -0.44 -0.55 8.37 7.57 1pa3A1 LEU 180 HA 0.23 0.08 0.33 -0.75 4.35 4.24 1pa3A1 LEU 180 HB2 0.01 0.06 -0.03 -0.04 1.64 1.64 1pa3A1 LEU 180 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 1pa3A1 LEU 180 HG -0.02 -0.04 -0.03 -0.04 1.64 1.51 1pa3A1 LEU 180 HD13 -0.22 0.02 -0.09 -0.04 0.93 0.60 1pa3A1 LEU 180 HD23 -0.43 -0.00 -0.12 -0.04 0.89 0.30 1pa3A1 LYS 181 H 0.07 0.18 -0.66 -0.55 8.42 7.45 1pa3A1 LYS 181 HA 0.01 0.06 0.23 -0.75 4.32 3.87 1pa3A1 LYS 181 HB2 0.01 -0.00 0.04 -0.04 1.87 1.87 1pa3A1 LYS 181 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.71 1pa3A1 LYS 181 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.43 1pa3A1 LYS 181 HG3 0.03 0.09 0.02 -0.04 1.46 1.56 1pa3A1 LYS 181 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1pa3A1 LYS 181 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 1pa3A1 LYS 181 HE2 0.04 0.07 0.01 -0.04 2.99 3.07 1pa3A1 LYS 181 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1pa3A1 ASN 182 H -0.04 0.22 -0.16 -0.55 8.53 8.01 1pa3A1 ASN 182 HA -0.21 0.10 0.46 -0.75 4.76 4.35 1pa3A1 ASN 182 HB2 -1.01 0.02 -0.05 -0.04 2.88 1.80 1pa3A1 ASN 182 HB3 -0.47 -0.01 0.11 -0.04 2.79 2.38 1pa3A1 ASN 182 HD21 -0.07 0.00 -0.01 -0.04 7.03 6.92 1pa3A1 ASN 182 HD22 -0.14 0.01 0.00 -0.04 7.74 7.57 1pa3A1 PHE 183 H 0.08 0.39 -0.60 -0.55 8.34 7.66 1pa3A1 PHE 183 HA -0.03 0.22 0.96 -0.75 4.62 5.02 1pa3A1 PHE 183 HB2 -0.07 -0.02 0.15 -0.04 3.15 3.17 1pa3A1 PHE 183 HB3 -0.03 -0.09 0.07 -0.04 3.06 2.97 1pa3A1 PHE 183 HD2 -0.02 -0.00 -0.11 -0.04 7.28 7.11 1pa3A1 PHE 183 HE2 -0.02 0.04 -0.09 -0.04 7.38 7.27 1pa3A1 PHE 183 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 1pa3A1 PRO 184 HA -0.02 0.11 0.42 -0.51 4.44 4.45 1pa3A1 PRO 184 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.24 1pa3A1 PRO 184 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 1pa3A1 PRO 184 HG2 0.00 -0.10 0.11 -0.04 2.03 1.99 1pa3A1 PRO 184 HG3 -0.03 0.09 0.05 -0.04 2.03 2.11 1pa3A1 PRO 184 HD2 -0.06 0.22 0.16 -0.04 3.68 3.96 1pa3A1 PRO 184 HD3 -0.07 0.23 -0.15 -0.04 3.65 3.62 1pa3A1 LEU 185 H 0.01 0.16 -0.08 -0.55 8.37 7.92 1pa3A1 LEU 185 HA -0.15 0.13 0.46 -0.75 4.35 4.04 1pa3A1 LEU 185 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 1pa3A1 LEU 185 HB3 -0.01 0.07 -0.02 -0.04 1.64 1.64 1pa3A1 LEU 185 HG 0.04 -0.05 0.03 -0.04 1.64 1.61 1pa3A1 LEU 185 HD13 0.05 0.02 -0.07 -0.04 0.93 0.89 1pa3A1 LEU 185 HD23 0.15 0.03 -0.05 -0.04 0.89 0.97 1pa3A1 LEU 186 H 0.02 0.12 -0.23 -0.55 8.37 7.73 1pa3A1 LEU 186 HA -0.10 0.07 0.40 -0.75 4.35 3.97 1pa3A1 LEU 186 HB2 0.01 -0.03 0.04 -0.04 1.64 1.61 1pa3A1 LEU 186 HB3 -0.06 0.13 0.04 -0.04 1.64 1.71 1pa3A1 LEU 186 HG -0.37 -0.00 -0.08 -0.04 1.64 1.14 1pa3A1 LEU 186 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1pa3A1 LEU 186 HD23 -0.40 0.03 0.01 -0.04 0.89 0.48 1pa3A1 LYS 187 H -0.03 0.48 -0.19 -0.55 8.42 8.12 1pa3A1 LYS 187 HA -0.05 -0.00 0.42 -0.75 4.32 3.93 1pa3A1 LYS 187 HB2 -0.00 0.11 0.03 -0.04 1.87 1.97 1pa3A1 LYS 187 HB3 -0.03 0.10 0.13 -0.04 1.79 1.95 1pa3A1 LYS 187 HG2 -0.02 0.00 -0.28 -0.04 1.46 1.12 1pa3A1 LYS 187 HG3 -0.01 -0.07 -0.07 -0.04 1.46 1.27 1pa3A1 LYS 187 HD2 0.01 -0.06 -0.21 -0.04 1.69 1.38 1pa3A1 LYS 187 HD3 -0.01 0.05 -0.09 -0.04 1.68 1.59 1pa3A1 LYS 187 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 1pa3A1 LYS 187 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 1pa3A1 ALA 188 H -0.16 0.53 -0.13 -0.55 8.40 8.09 1pa3A1 ALA 188 HA -0.13 0.03 0.37 -0.75 4.34 3.86 1pa3A1 ALA 188 HB3 -0.55 0.03 0.08 -0.04 1.41 0.92 1pa3A1 HIS 189 H -0.23 0.60 -0.13 -0.55 8.41 8.11 1pa3A1 HIS 189 HA -0.07 0.11 0.40 -0.75 4.63 4.32 1pa3A1 HIS 189 HB2 -0.23 0.04 0.05 -0.04 3.26 3.09 1pa3A1 HIS 189 HB3 -0.12 0.03 0.10 -0.04 3.20 3.17 1pa3A1 HIS 189 HD2 -0.10 0.01 -0.43 -0.04 6.97 6.41 1pa3A1 HIS 189 HE1 0.26 0.15 0.07 -0.04 7.75 8.19 1pa3A1 ASN 190 H 0.10 0.46 -0.34 -0.55 8.53 8.20 1pa3A1 ASN 190 HA 0.36 -0.04 0.38 -0.75 4.76 4.70 1pa3A1 ASN 190 HB2 0.06 0.01 0.11 -0.04 2.88 3.02 1pa3A1 ASN 190 HB3 0.04 0.19 0.16 -0.04 2.79 3.15 1pa3A1 ASN 190 HD21 -0.08 -0.00 -0.10 -0.04 7.03 6.81 1pa3A1 ASN 190 HD22 0.03 -0.03 0.00 -0.04 7.74 7.70 1pa3A1 GLU 191 H 0.04 0.52 -0.17 -0.55 8.60 8.44 1pa3A1 GLU 191 HA 0.07 0.00 0.39 -0.75 4.29 4.00 1pa3A1 GLU 191 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 1pa3A1 GLU 191 HB3 0.04 -0.03 -0.06 -0.04 1.99 1.90 1pa3A1 GLU 191 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.30 1pa3A1 GLU 191 HG3 0.04 -0.03 -0.00 -0.04 2.34 2.31 1pa3A1 PHE 192 H 0.10 0.64 -0.14 -0.55 8.34 8.39 1pa3A1 PHE 192 HA -0.04 0.01 0.46 -0.75 4.62 4.30 1pa3A1 PHE 192 HB2 -0.01 -0.04 0.09 -0.04 3.15 3.16 1pa3A1 PHE 192 HB3 -0.16 0.07 0.24 -0.04 3.06 3.17 1pa3A1 PHE 192 HD2 -0.18 -0.04 0.08 -0.04 7.28 7.10 1pa3A1 PHE 192 HE2 -0.13 -0.07 -0.02 -0.04 7.38 7.12 1pa3A1 PHE 192 HZ 0.03 -0.10 -0.05 -0.04 7.32 7.17 1pa3A1 ILE 193 H -0.24 0.57 -0.01 -0.55 8.25 8.02 1pa3A1 ILE 193 HA -0.82 0.05 0.48 -0.75 4.18 3.13 1pa3A1 ILE 193 HB -0.44 -0.09 0.09 -0.04 1.89 1.41 1pa3A1 ILE 193 HG12 -0.34 0.06 -0.00 -0.04 1.49 1.17 1pa3A1 ILE 193 HG13 -0.93 0.08 -0.62 -0.04 1.21 -0.29 1pa3A1 ILE 193 HG23 -0.33 0.10 0.07 -0.04 0.93 0.73 1pa3A1 ILE 193 HD13 -0.51 -0.03 -0.09 -0.04 0.88 0.21 1pa3A1 SER 194 H -0.17 0.39 -0.41 -0.55 8.46 7.72 1pa3A1 SER 194 HA -0.36 -0.00 0.43 -0.75 4.49 3.80 1pa3A1 SER 194 HB2 0.10 -0.06 0.04 -0.04 3.95 3.99 1pa3A1 SER 194 HB3 0.29 -0.00 0.06 -0.04 3.93 4.23 1pa3A1 ASN 195 H -0.17 0.37 -0.47 -0.55 8.53 7.72 1pa3A1 ASN 195 HA -0.04 0.09 0.64 -0.75 4.76 4.70 1pa3A1 ASN 195 HB2 -0.03 0.16 0.15 -0.04 2.88 3.12 1pa3A1 ASN 195 HB3 -0.00 -0.10 0.06 -0.04 2.79 2.70 1pa3A1 ASN 195 HD21 0.03 -0.11 -0.05 -0.04 7.03 6.86 1pa3A1 ASN 195 HD22 0.05 0.01 -0.08 -0.04 7.74 7.67 1pa3A1 LEU 196 H -0.26 0.26 -0.30 -0.55 8.37 7.52 1pa3A1 LEU 196 HA -0.09 0.08 0.45 -0.75 4.35 4.03 1pa3A1 LEU 196 HB2 -0.16 0.01 0.18 -0.04 1.64 1.64 1pa3A1 LEU 196 HB3 -0.03 -0.08 0.09 -0.04 1.64 1.58 1pa3A1 LEU 196 HG -0.59 0.15 0.20 -0.04 1.64 1.36 1pa3A1 LEU 196 HD13 -0.28 -0.01 0.07 -0.04 0.93 0.67 1pa3A1 LEU 196 HD23 -0.26 -0.00 0.03 -0.04 0.89 0.62 1pa3A1 PRO 197 HA -0.01 0.10 0.39 -0.51 4.44 4.40 1pa3A1 PRO 197 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1pa3A1 PRO 197 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 1pa3A1 PRO 197 HG2 -0.01 -0.05 0.12 -0.04 2.03 2.05 1pa3A1 PRO 197 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 1pa3A1 PRO 197 HD2 -0.01 0.04 0.27 -0.04 3.68 3.94 1pa3A1 PRO 197 HD3 -0.00 0.19 0.25 -0.04 3.65 4.04 1pa3A1 ASN 198 H -0.01 0.09 -0.20 -0.55 8.53 7.87 1pa3A1 ASN 198 HA 0.00 0.08 0.42 -0.75 4.76 4.52 1pa3A1 ASN 198 HB2 -0.03 -0.08 0.12 -0.04 2.88 2.84 1pa3A1 ASN 198 HB3 -0.02 0.11 -0.10 -0.04 2.79 2.74 1pa3A1 ASN 198 HD21 -0.11 -0.07 0.00 -0.04 7.03 6.80 1pa3A1 ASN 198 HD22 -0.22 0.21 0.11 -0.04 7.74 7.80 1pa3A1 ILE 199 H 0.00 0.16 -0.15 -0.55 8.25 7.71 1pa3A1 ILE 199 HA 0.06 0.04 0.51 -0.75 4.18 4.05 1pa3A1 ILE 199 HB -0.09 -0.08 0.06 -0.04 1.89 1.74 1pa3A1 ILE 199 HG12 -0.35 0.43 0.11 -0.04 1.49 1.64 1pa3A1 ILE 199 HG13 -0.12 0.16 -0.13 -0.04 1.21 1.08 1pa3A1 ILE 199 HG23 -0.07 -0.01 0.06 -0.04 0.93 0.87 1pa3A1 ILE 199 HD13 -0.17 -0.07 -0.16 -0.04 0.88 0.44 1pa3A1 LYS 200 H -0.02 0.71 -0.17 -0.55 8.42 8.38 1pa3A1 LYS 200 HA 0.01 0.02 0.32 -0.75 4.32 3.92 1pa3A1 LYS 200 HB2 -0.02 0.16 -0.08 -0.04 1.87 1.88 1pa3A1 LYS 200 HB3 -0.00 0.05 -0.06 -0.04 1.79 1.74 1pa3A1 LYS 200 HG2 0.01 -0.07 -0.26 -0.04 1.46 1.10 1pa3A1 LYS 200 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 1pa3A1 LYS 200 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.57 1pa3A1 LYS 200 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.52 1pa3A1 LYS 200 HE2 0.00 -0.07 0.01 -0.04 2.99 2.88 1pa3A1 LYS 200 HE3 -0.02 0.12 0.01 -0.04 2.99 3.06 1pa3A1 ASN 201 H 0.04 0.38 -0.43 -0.55 8.53 7.97 1pa3A1 ASN 201 HA 0.02 0.02 0.46 -0.75 4.76 4.51 1pa3A1 ASN 201 HB2 0.06 0.12 0.07 -0.04 2.88 3.08 1pa3A1 ASN 201 HB3 0.03 -0.06 -0.02 -0.04 2.79 2.70 1pa3A1 ASN 201 HD21 0.01 -0.10 -0.05 -0.04 7.03 6.85 1pa3A1 ASN 201 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1pa3A1 TYR 202 H 0.17 0.33 -0.16 -0.55 8.29 8.08 1pa3A1 TYR 202 HA 0.03 0.04 0.38 -0.75 4.56 4.25 1pa3A1 TYR 202 HB2 0.04 0.02 0.11 -0.04 3.06 3.18 1pa3A1 TYR 202 HB3 0.03 0.13 0.18 -0.04 2.98 3.28 1pa3A1 TYR 202 HD2 0.07 0.01 -0.11 -0.04 7.15 7.09 1pa3A1 TYR 202 HE2 0.09 -0.05 -0.11 -0.04 6.85 6.74 1pa3A1 ILE 203 H 0.12 0.59 -0.14 -0.55 8.25 8.27 1pa3A1 ILE 203 HA -0.08 -0.04 0.29 -0.75 4.18 3.60 1pa3A1 ILE 203 HB 0.06 0.15 0.08 -0.04 1.89 2.13 1pa3A1 ILE 203 HG12 0.24 -0.03 -0.04 -0.04 1.49 1.62 1pa3A1 ILE 203 HG13 0.17 0.02 -0.07 -0.04 1.21 1.28 1pa3A1 ILE 203 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 1pa3A1 ILE 203 HD13 0.21 -0.03 -0.05 -0.04 0.88 0.98 1pa3A1 THR 204 H -0.01 0.42 -0.27 -0.55 8.28 7.87 1pa3A1 THR 204 HA -0.02 -0.02 0.35 -0.75 4.39 3.94 1pa3A1 THR 204 HB -0.01 -0.09 0.06 -0.04 4.32 4.23 1pa3A1 THR 204 HG23 0.00 0.06 0.08 -0.04 1.22 1.33 1pa3A1 ASN 205 H -0.10 0.38 -0.50 -0.55 8.53 7.76 1pa3A1 ASN 205 HA -0.06 0.07 0.68 -0.75 4.76 4.69 1pa3A1 ASN 205 HB2 -0.07 0.11 0.16 -0.04 2.88 3.04 1pa3A1 ASN 205 HB3 -0.06 -0.11 0.23 -0.04 2.79 2.81 1pa3A1 ASN 205 HD21 -0.00 -0.08 -0.02 -0.04 7.03 6.88 1pa3A1 ASN 205 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1pa3A1 ARG 206 H -0.11 0.30 -0.47 -0.55 8.46 7.62 1pa3A1 ARG 206 HA -0.19 0.28 0.98 -0.75 4.34 4.65 1pa3A1 ARG 206 HB2 -0.23 0.29 0.00 -0.04 1.90 1.92 1pa3A1 ARG 206 HB3 -0.09 -0.07 0.06 -0.04 1.80 1.66 1pa3A1 ARG 206 HG2 -0.06 -0.10 -0.01 -0.04 1.67 1.45 1pa3A1 ARG 206 HG3 -0.25 0.03 -0.02 -0.04 1.67 1.40 1pa3A1 ARG 206 HD2 -0.05 -0.09 -0.10 -0.04 3.22 2.93 1pa3A1 ARG 206 HD3 -0.35 0.11 -0.13 -0.04 3.22 2.81