============================================================================= 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. PHE 3 1.000 -9.848 56.940 -7.227 -99.200 -91.000 PHE 6 1.000 -1.574 52.036 -4.378 -99.200 -91.000 PHE 10 1.000 -2.059 48.623 2.651 -99.200 -91.000 PHE 12 1.000 -4.482 40.675 -4.956 -99.200 -91.000 TYR 13 0.840 2.102 45.018 0.020 -99.200 -91.000 PHE 21 1.000 0.261 33.885 -3.266 -99.200 -91.000 PHE 24 1.000 6.070 38.784 -12.876 -99.200 -91.000 PHE 25 1.000 4.023 45.677 -9.210 -99.200 -91.000 PHE 39 1.000 3.148 41.622 -35.806 -99.200 -91.000 PHE 40 1.000 1.085 46.851 -30.070 -99.200 -91.000 PHE 48 1.000 9.342 46.306 -28.656 -99.200 -91.000 PHE 54 1.000 0.252 40.768 -14.974 -99.200 -91.000 HIS 61 0.900 8.928 38.274 -17.635 -99.200 -91.000 TYR 65 0.840 14.890 33.543 -13.117 -99.200 -91.000 TRP 74 1.040 1.799 40.676 -4.356 -99.200 -91.000 TRP6 74 1.020 1.495 42.931 -5.022 -99.200 -91.000 TYR 75 0.840 -1.320 38.988 -11.938 -99.200 -91.000 PHE 78 1.000 -4.019 50.193 -16.690 -99.200 -91.000 TYR 80 0.840 -1.708 47.309 -22.072 -99.200 -91.000 TYR 82 0.840 -5.412 44.819 -30.604 -99.200 -91.000 TYR 91 0.840 -4.144 48.337 -11.719 -99.200 -91.000 PHE 120 1.000 -10.540 44.481 -3.326 -99.200 -91.000 PHE 121 1.000 -15.675 43.791 -7.649 -99.200 -91.000 HIS 131 0.900 -11.452 18.855 -12.167 -99.200 -91.000 TYR 135 0.840 -15.752 19.948 -19.976 -99.200 -91.000 HIS 147 0.900 -14.450 13.673 -29.062 -99.200 -91.000 PHE 164 1.000 -31.855 18.699 -35.640 -99.200 -91.000 HIS 167 0.900 -34.909 11.428 -32.298 -99.200 -91.000 TYR 185 0.840 -34.037 23.701 -14.203 -99.200 -91.000 HIS 191 0.900 -28.692 19.198 -5.828 -99.200 -91.000 PHE 211 1.000 -10.700 27.296 1.831 -99.200 -91.000 PHE 216 1.000 -14.199 33.414 1.647 -99.200 -91.000 TYR 234 0.840 -7.909 28.426 -16.434 -99.200 -91.000 PHE 239 1.000 -10.794 31.353 -9.221 -99.200 -91.000 TYR 242 0.840 -20.236 34.905 -13.148 -99.200 -91.000 TYR 256 0.840 -1.273 27.809 -14.201 -99.200 -91.000 PHE 269 1.000 -11.075 39.493 -14.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1usyA1 MET 1 HA 0.03 -0.03 0.20 -0.75 4.52 3.97 1usyA1 MET 1 HB2 0.04 -0.01 -0.02 -0.04 2.15 2.11 1usyA1 MET 1 HB3 0.04 -0.06 -0.01 -0.04 2.03 1.96 1usyA1 MET 1 HG2 0.02 0.01 0.04 -0.04 2.63 2.66 1usyA1 MET 1 HG3 0.02 0.01 0.01 -0.04 2.56 2.55 1usyA1 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1usyA1 ASP 2 H 0.05 0.11 0.02 -0.55 8.40 8.03 1usyA1 ASP 2 HA 0.09 0.12 0.04 -0.75 4.63 4.12 1usyA1 ASP 2 HB2 0.06 -0.03 0.18 -0.04 2.71 2.88 1usyA1 ASP 2 HB3 0.08 0.05 0.10 -0.04 2.70 2.89 1usyA1 PHE 3 H 0.21 0.66 0.48 -0.55 8.34 9.14 1usyA1 PHE 3 HA -0.01 -0.02 0.44 -0.75 4.62 4.28 1usyA1 PHE 3 HB2 -0.01 0.05 0.11 -0.04 3.15 3.26 1usyA1 PHE 3 HB3 -0.00 0.04 0.12 -0.04 3.06 3.18 1usyA1 PHE 3 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.13 1usyA1 PHE 3 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 1usyA1 PHE 3 HZ -0.02 -0.05 -0.04 -0.04 7.32 7.17 1usyA1 LEU 4 H -1.08 0.22 0.18 -0.55 8.37 7.14 1usyA1 LEU 4 HA -0.36 0.12 0.49 -0.75 4.35 3.85 1usyA1 LEU 4 HB2 -0.29 0.19 -0.03 -0.04 1.64 1.48 1usyA1 LEU 4 HB3 -0.32 -0.05 0.05 -0.04 1.64 1.28 1usyA1 LEU 4 HG -0.78 0.04 -0.06 -0.04 1.64 0.80 1usyA1 LEU 4 HD13 -0.23 -0.04 -0.28 -0.04 0.93 0.35 1usyA1 LEU 4 HD23 -0.45 0.00 -0.07 -0.04 0.89 0.33 1usyA1 ASP 5 H -0.28 0.24 0.05 -0.55 8.40 7.86 1usyA1 ASP 5 HA -0.21 0.06 0.57 -0.75 4.63 4.30 1usyA1 ASP 5 HB2 0.02 0.08 0.16 -0.04 2.71 2.93 1usyA1 ASP 5 HB3 -0.20 0.02 0.23 -0.04 2.70 2.71 1usyA1 PHE 6 H -0.17 0.61 0.41 -0.55 8.34 8.63 1usyA1 PHE 6 HA -0.15 0.04 0.48 -0.75 4.62 4.24 1usyA1 PHE 6 HB2 -0.19 0.12 0.16 -0.04 3.15 3.20 1usyA1 PHE 6 HB3 -0.11 0.01 0.13 -0.04 3.06 3.04 1usyA1 PHE 6 HD2 -0.05 0.02 -0.07 -0.04 7.28 7.14 1usyA1 PHE 6 HE2 0.03 0.04 -0.02 -0.04 7.38 7.39 1usyA1 PHE 6 HZ 0.02 0.05 -0.03 -0.04 7.32 7.32 1usyA1 GLU 7 H 0.05 0.13 -0.13 -0.55 8.60 8.11 1usyA1 GLU 7 HA 0.12 0.06 0.38 -0.75 4.29 4.10 1usyA1 GLU 7 HB2 0.06 -0.03 0.10 -0.04 2.09 2.18 1usyA1 GLU 7 HB3 0.02 0.08 -0.06 -0.04 1.99 1.99 1usyA1 GLU 7 HG2 0.13 0.01 0.07 -0.04 2.34 2.52 1usyA1 GLU 7 HG3 0.09 -0.01 0.05 -0.04 2.34 2.43 1usyA1 LYS 8 H -0.20 0.34 -0.60 -0.55 8.42 7.40 1usyA1 LYS 8 HA -0.31 0.12 0.58 -0.75 4.32 3.95 1usyA1 LYS 8 HB2 -0.49 0.23 0.15 -0.04 1.87 1.73 1usyA1 LYS 8 HB3 -1.14 -0.01 -0.02 -0.04 1.79 0.58 1usyA1 LYS 8 HG2 -1.13 0.04 -0.01 -0.04 1.46 0.32 1usyA1 LYS 8 HG3 -0.41 -0.09 -0.04 -0.04 1.46 0.88 1usyA1 LYS 8 HD2 -0.57 -0.03 0.04 -0.04 1.69 1.09 1usyA1 LYS 8 HD3 -1.39 0.01 0.03 -0.04 1.68 0.29 1usyA1 LYS 8 HE2 -0.29 0.15 0.09 -0.04 2.99 2.90 1usyA1 LYS 8 HE3 -0.24 -0.04 0.00 -0.04 2.99 2.67 1usyA1 VAL 9 H -0.32 0.24 0.05 -0.55 8.24 7.66 1usyA1 VAL 9 HA -0.08 0.06 0.50 -0.75 4.13 3.86 1usyA1 VAL 9 HB -0.94 0.05 0.14 -0.04 2.12 1.32 1usyA1 VAL 9 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1usyA1 VAL 9 HG23 -0.08 0.01 0.01 -0.04 0.95 0.85 1usyA1 PHE 10 H -0.24 0.52 -0.14 -0.55 8.34 7.92 1usyA1 PHE 10 HA -0.12 0.05 0.39 -0.75 4.62 4.19 1usyA1 PHE 10 HB2 -0.09 -0.02 0.05 -0.04 3.15 3.05 1usyA1 PHE 10 HB3 -0.08 0.07 0.08 -0.04 3.06 3.09 1usyA1 PHE 10 HD2 0.08 0.02 -0.02 -0.04 7.28 7.32 1usyA1 PHE 10 HE2 0.14 0.01 -0.03 -0.04 7.38 7.46 1usyA1 PHE 10 HZ 0.06 0.01 -0.03 -0.04 7.32 7.33 1usyA1 SER 11 H -0.03 0.36 -0.30 -0.55 8.46 7.94 1usyA1 SER 11 HA -0.35 0.02 0.43 -0.75 4.49 3.83 1usyA1 SER 11 HB2 0.06 0.12 0.18 -0.04 3.95 4.27 1usyA1 SER 11 HB3 0.21 0.11 0.19 -0.04 3.93 4.39 1usyA1 PHE 12 H 0.12 0.56 -0.16 -0.55 8.34 8.31 1usyA1 PHE 12 HA -0.19 0.01 0.33 -0.75 4.62 4.02 1usyA1 PHE 12 HB2 0.06 0.05 0.12 -0.04 3.15 3.34 1usyA1 PHE 12 HB3 -0.20 0.14 0.17 -0.04 3.06 3.13 1usyA1 PHE 12 HD2 -0.23 0.07 -0.08 -0.04 7.28 7.00 1usyA1 PHE 12 HE2 -0.15 0.01 -0.17 -0.04 7.38 7.04 1usyA1 PHE 12 HZ -0.28 -0.05 -0.38 -0.04 7.32 6.58 1usyA1 TYR 13 H -0.24 0.58 -0.21 -0.55 8.29 7.87 1usyA1 TYR 13 HA -1.59 -0.01 0.33 -0.75 4.56 2.55 1usyA1 TYR 13 HB2 -0.89 -0.00 0.09 -0.04 3.06 2.21 1usyA1 TYR 13 HB3 -0.37 0.05 0.23 -0.04 2.98 2.85 1usyA1 TYR 13 HD2 0.10 0.05 0.02 -0.04 7.15 7.28 1usyA1 TYR 13 HE2 0.30 -0.01 -0.02 -0.04 6.85 7.08 1usyA1 SER 14 H -0.58 0.65 -0.06 -0.55 8.46 7.91 1usyA1 SER 14 HA -0.69 -0.03 0.34 -0.75 4.49 3.36 1usyA1 SER 14 HB2 -0.47 0.11 0.13 -0.04 3.95 3.67 1usyA1 SER 14 HB3 -0.34 -0.05 -0.00 -0.04 3.93 3.49 1usyA1 LYS 15 H -0.45 0.60 -0.19 -0.55 8.42 7.83 1usyA1 LYS 15 HA -0.26 -0.01 0.43 -0.75 4.32 3.72 1usyA1 LYS 15 HB2 -0.49 0.16 0.19 -0.04 1.87 1.69 1usyA1 LYS 15 HB3 -0.31 -0.09 -0.01 -0.04 1.79 1.35 1usyA1 LYS 15 HG2 -0.19 -0.06 0.01 -0.04 1.46 1.18 1usyA1 LYS 15 HG3 -0.23 0.27 0.04 -0.04 1.46 1.50 1usyA1 LYS 15 HD2 -0.15 -0.05 -0.10 -0.04 1.69 1.35 1usyA1 LYS 15 HD3 -0.16 -0.01 -0.03 -0.04 1.68 1.43 1usyA1 LYS 15 HE2 -0.13 0.01 -0.20 -0.04 2.99 2.63 1usyA1 LYS 15 HE3 -0.11 -0.02 -0.07 -0.04 2.99 2.75 1usyA1 ALA 16 H -0.82 0.69 -0.05 -0.55 8.40 7.69 1usyA1 ALA 16 HA -0.41 -0.01 0.40 -0.75 4.34 3.56 1usyA1 ALA 16 HB3 -0.88 -0.00 0.02 -0.04 1.41 0.51 1usyA1 THR 17 H -0.49 0.60 -0.05 -0.55 8.28 7.78 1usyA1 THR 17 HA 0.05 0.21 0.44 -0.75 4.39 4.33 1usyA1 THR 17 HB 0.01 0.03 0.13 -0.04 4.32 4.45 1usyA1 THR 17 HG23 -0.77 0.05 0.02 -0.04 1.22 0.47 1usyA1 LYS 18 H -0.20 0.44 -0.25 -0.55 8.42 7.86 1usyA1 LYS 18 HA -0.07 0.01 0.48 -0.75 4.32 3.99 1usyA1 LYS 18 HB2 -0.16 0.13 0.15 -0.04 1.87 1.95 1usyA1 LYS 18 HB3 -0.12 0.16 0.08 -0.04 1.79 1.87 1usyA1 LYS 18 HG2 -0.06 -0.03 -0.03 -0.04 1.46 1.31 1usyA1 LYS 18 HG3 -0.07 -0.06 0.07 -0.04 1.46 1.36 1usyA1 LYS 18 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.52 1usyA1 LYS 18 HD3 -0.09 0.03 -0.02 -0.04 1.68 1.56 1usyA1 LYS 18 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1usyA1 LYS 18 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.88 1usyA1 LYS 19 H -0.01 0.27 -0.39 -0.55 8.42 7.73 1usyA1 LYS 19 HA 0.02 0.12 0.73 -0.75 4.32 4.43 1usyA1 LYS 19 HB2 0.22 0.09 0.06 -0.04 1.87 2.19 1usyA1 LYS 19 HB3 0.25 -0.09 0.10 -0.04 1.79 2.02 1usyA1 LYS 19 HG2 -0.02 0.12 -0.04 -0.04 1.46 1.49 1usyA1 LYS 19 HG3 0.06 -0.06 -0.03 -0.04 1.46 1.39 1usyA1 LYS 19 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 1usyA1 LYS 19 HD3 0.00 0.09 -0.14 -0.04 1.68 1.59 1usyA1 LYS 19 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1usyA1 LYS 19 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.91 1usyA1 GLY 20 H 0.04 0.25 -0.54 -0.55 8.43 7.62 1usyA1 GLY 20 HA2 0.00 0.06 0.24 -0.51 4.01 3.80 1usyA1 GLY 20 HA3 -0.08 0.01 0.31 -0.51 4.01 3.73 1usyA1 PHE 21 H 0.42 0.58 -0.06 -0.55 8.34 8.73 1usyA1 PHE 21 HA 0.09 0.26 0.71 -0.75 4.62 4.93 1usyA1 PHE 21 HB2 0.24 -0.07 -0.13 -0.04 3.15 3.14 1usyA1 PHE 21 HB3 0.26 -0.13 -0.25 -0.04 3.06 2.90 1usyA1 PHE 21 HD2 0.02 0.12 -0.18 -0.04 7.28 7.19 1usyA1 PHE 21 HE2 -0.01 -0.03 -0.16 -0.04 7.38 7.14 1usyA1 PHE 21 HZ -0.01 -0.07 -0.15 -0.04 7.32 7.06 1usyA1 SER 22 H 0.17 0.58 0.50 -0.55 8.46 9.16 1usyA1 SER 22 HA 0.23 0.14 0.80 -0.75 4.49 4.91 1usyA1 SER 22 HB2 0.06 -0.04 0.03 -0.04 3.95 3.95 1usyA1 SER 22 HB3 0.07 0.01 0.12 -0.04 3.93 4.09 1usyA1 PRO 23 HA -1.58 0.23 0.58 -0.51 4.44 3.16 1usyA1 PRO 23 HB2 -0.05 -0.03 0.04 -0.04 2.28 2.20 1usyA1 PRO 23 HB3 -0.34 0.04 0.07 -0.04 2.02 1.75 1usyA1 PRO 23 HG2 0.21 0.01 0.09 -0.04 2.03 2.30 1usyA1 PRO 23 HG3 0.59 0.06 0.08 -0.04 2.03 2.71 1usyA1 PRO 23 HD2 0.07 0.08 0.23 -0.04 3.68 4.02 1usyA1 PRO 23 HD3 0.23 0.15 0.29 -0.04 3.65 4.28 1usyA1 PHE 24 H -0.52 0.58 0.34 -0.55 8.34 8.19 1usyA1 PHE 24 HA -0.08 0.17 0.90 -0.75 4.62 4.86 1usyA1 PHE 24 HB2 -0.12 0.03 -0.16 -0.04 3.15 2.86 1usyA1 PHE 24 HB3 -0.20 -0.05 -0.04 -0.04 3.06 2.73 1usyA1 PHE 24 HD2 -0.09 -0.02 -0.14 -0.04 7.28 7.00 1usyA1 PHE 24 HE2 -0.03 -0.01 -0.19 -0.04 7.38 7.11 1usyA1 PHE 24 HZ -0.54 0.07 -0.25 -0.04 7.32 6.56 1usyA1 PHE 25 H -0.13 0.26 0.02 -0.55 8.34 7.93 1usyA1 PHE 25 HA -0.16 0.14 0.90 -0.75 4.62 4.75 1usyA1 PHE 25 HB2 -0.14 -0.01 0.03 -0.04 3.15 2.98 1usyA1 PHE 25 HB3 -0.08 -0.00 -0.10 -0.04 3.06 2.84 1usyA1 PHE 25 HD2 -0.12 -0.07 -0.24 -0.04 7.28 6.81 1usyA1 PHE 25 HE2 -0.33 -0.00 -0.03 -0.04 7.38 6.98 1usyA1 PHE 25 HZ 0.23 -0.00 -0.04 -0.04 7.32 7.46 1usyA1 VAL 26 H -0.08 0.28 0.11 -0.55 8.24 8.00 1usyA1 VAL 26 HA -0.09 0.15 0.72 -0.75 4.13 4.16 1usyA1 VAL 26 HB -0.07 0.09 0.01 -0.04 2.12 2.11 1usyA1 VAL 26 HG13 -0.67 -0.01 -0.27 -0.04 0.97 -0.03 1usyA1 VAL 26 HG23 -0.18 -0.00 -0.20 -0.04 0.95 0.52 1usyA1 PRO 27 HA 0.03 0.01 0.59 -0.51 4.44 4.56 1usyA1 PRO 27 HB2 -0.01 0.20 0.04 -0.04 2.28 2.46 1usyA1 PRO 27 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.08 1usyA1 PRO 27 HG2 0.03 0.08 0.10 -0.04 2.03 2.20 1usyA1 PRO 27 HG3 0.01 0.02 0.08 -0.04 2.03 2.11 1usyA1 PRO 27 HD2 0.04 0.13 0.20 -0.04 3.68 4.00 1usyA1 PRO 27 HD3 0.01 0.14 0.14 -0.04 3.65 3.91 1usyA1 ALA 28 H -0.00 0.09 0.17 -0.55 8.40 8.12 1usyA1 ALA 28 HA -0.01 0.10 0.51 -0.75 4.34 4.18 1usyA1 ALA 28 HB3 -0.09 -0.00 0.08 -0.04 1.41 1.35 1usyA1 LEU 29 H -0.13 0.05 -0.13 -0.55 8.37 7.61 1usyA1 LEU 29 HA -0.12 0.35 1.00 -0.75 4.35 4.83 1usyA1 LEU 29 HB2 -0.33 -0.08 0.05 -0.04 1.64 1.24 1usyA1 LEU 29 HB3 -0.43 0.06 -0.09 -0.04 1.64 1.14 1usyA1 LEU 29 HG -0.43 -0.08 -0.13 -0.04 1.64 0.95 1usyA1 LEU 29 HD13 -0.63 -0.01 -0.12 -0.04 0.93 0.13 1usyA1 LEU 29 HD23 -0.52 0.02 -0.17 -0.04 0.89 0.18 1usyA1 GLU 30 H 0.10 0.46 0.19 -0.55 8.60 8.81 1usyA1 GLU 30 HA 0.14 0.13 0.83 -0.75 4.29 4.63 1usyA1 GLU 30 HB2 0.10 -0.05 -0.04 -0.04 2.09 2.05 1usyA1 GLU 30 HB3 0.08 0.15 0.01 -0.04 1.99 2.19 1usyA1 GLU 30 HG2 0.13 0.01 -0.04 -0.04 2.34 2.40 1usyA1 GLU 30 HG3 0.11 -0.00 -0.32 -0.04 2.34 2.09 1usyA1 LYS 31 H 0.13 0.09 0.13 -0.55 8.42 8.22 1usyA1 LYS 31 HA -0.10 0.19 0.67 -0.75 4.32 4.33 1usyA1 LYS 31 HB2 0.03 -0.05 0.14 -0.04 1.87 1.95 1usyA1 LYS 31 HB3 -0.05 0.04 -0.08 -0.04 1.79 1.67 1usyA1 LYS 31 HG2 -0.26 0.09 0.13 -0.04 1.46 1.38 1usyA1 LYS 31 HG3 -0.03 -0.06 0.03 -0.04 1.46 1.36 1usyA1 LYS 31 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 1usyA1 LYS 31 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.58 1usyA1 LYS 31 HE2 -0.12 0.07 0.02 -0.04 2.99 2.91 1usyA1 LYS 31 HE3 -0.16 -0.05 0.02 -0.04 2.99 2.76 1usyA1 ALA 32 H -0.15 0.49 0.28 -0.55 8.40 8.48 1usyA1 ALA 32 HA -0.03 0.06 0.58 -0.75 4.34 4.19 1usyA1 ALA 32 HB3 -0.01 0.03 -0.18 -0.04 1.41 1.20 1usyA1 GLU 33 H -0.05 0.07 0.07 -0.55 8.60 8.15 1usyA1 GLU 33 HA -0.08 -0.01 0.53 -0.75 4.29 3.98 1usyA1 GLU 33 HB2 -0.05 -0.07 0.16 -0.04 2.09 2.09 1usyA1 GLU 33 HB3 -0.04 -0.09 0.05 -0.04 1.99 1.87 1usyA1 GLU 33 HG2 -0.04 0.20 0.24 -0.04 2.34 2.70 1usyA1 GLU 33 HG3 -0.03 -0.08 0.07 -0.04 2.34 2.27 1usyA1 GLU 34 HA -0.10 0.42 0.48 -0.75 4.29 4.34 1usyA1 GLU 34 HB2 -0.04 -0.01 -0.03 -0.04 2.09 1.97 1usyA1 GLU 34 HB3 -0.05 0.10 -0.07 -0.04 1.99 1.93 1usyA1 GLU 34 HG2 -0.05 -0.38 -0.31 -0.04 2.34 1.55 1usyA1 GLU 34 HG3 -0.04 0.03 -0.09 -0.04 2.34 2.20 1usyA1 PRO 35 HA -0.14 0.06 0.40 -0.51 4.44 4.25 1usyA1 PRO 35 HB2 -0.01 -0.03 -0.03 -0.04 2.28 2.17 1usyA1 PRO 35 HB3 -0.48 0.02 0.01 -0.04 2.02 1.53 1usyA1 PRO 35 HG2 -0.12 -0.00 0.05 -0.04 2.03 1.92 1usyA1 PRO 35 HG3 -0.30 0.07 0.04 -0.04 2.03 1.81 1usyA1 PRO 35 HD2 -0.07 0.06 0.14 -0.04 3.68 3.77 1usyA1 PRO 35 HD3 -0.11 0.21 0.19 -0.04 3.65 3.89 1usyA1 ALA 36 H 0.17 0.17 -0.07 -0.55 8.40 8.13 1usyA1 ALA 36 HA 0.06 0.13 0.79 -0.75 4.34 4.57 1usyA1 ALA 36 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 1usyA1 GLY 37 H 0.13 0.15 -0.04 -0.55 8.43 8.13 1usyA1 GLY 37 HA2 -0.00 0.00 0.29 -0.51 4.01 3.79 1usyA1 GLY 37 HA3 0.02 0.09 0.68 -0.51 4.01 4.30 1usyA1 ASN 38 H 0.00 0.12 0.18 -0.55 8.53 8.28 1usyA1 ASN 38 HA -0.27 0.04 0.62 -0.75 4.76 4.40 1usyA1 ASN 38 HB2 0.13 0.02 0.14 -0.04 2.88 3.13 1usyA1 ASN 38 HB3 0.20 0.02 0.02 -0.04 2.79 2.98 1usyA1 ASN 38 HD21 0.09 -0.01 0.05 -0.04 7.03 7.12 1usyA1 ASN 38 HD22 0.13 0.04 0.07 -0.04 7.74 7.94 1usyA1 PHE 39 H -0.56 0.25 0.24 -0.55 8.34 7.72 1usyA1 PHE 39 HA 0.16 0.22 0.64 -0.75 4.62 4.89 1usyA1 PHE 39 HB2 0.06 0.07 0.09 -0.04 3.15 3.33 1usyA1 PHE 39 HB3 0.02 -0.01 -0.32 -0.04 3.06 2.72 1usyA1 PHE 39 HD2 -0.02 -0.06 -0.45 -0.04 7.28 6.71 1usyA1 PHE 39 HE2 -0.04 -0.04 -0.08 -0.04 7.38 7.18 1usyA1 PHE 39 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.17 1usyA1 PHE 40 H 0.56 0.55 0.30 -0.55 8.34 9.20 1usyA1 PHE 40 HA 0.22 0.14 0.92 -0.75 4.62 5.14 1usyA1 PHE 40 HB2 0.22 -0.02 -0.06 -0.04 3.15 3.25 1usyA1 PHE 40 HB3 0.14 0.01 -0.11 -0.04 3.06 3.06 1usyA1 PHE 40 HD2 0.08 0.02 -0.25 -0.04 7.28 7.08 1usyA1 PHE 40 HE2 0.02 -0.03 -0.15 -0.04 7.38 7.18 1usyA1 PHE 40 HZ -0.01 -0.04 -0.12 -0.04 7.32 7.11 1usyA1 LEU 41 H 0.26 0.20 0.15 -0.55 8.37 8.43 1usyA1 LEU 41 HA 0.17 0.41 1.06 -0.75 4.35 5.23 1usyA1 LEU 41 HB2 0.15 -0.06 0.12 -0.04 1.64 1.81 1usyA1 LEU 41 HB3 0.09 0.05 -0.09 -0.04 1.64 1.65 1usyA1 LEU 41 HG 0.16 -0.05 -0.10 -0.04 1.64 1.61 1usyA1 LEU 41 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.88 1usyA1 LEU 41 HD23 -0.06 0.03 -0.06 -0.04 0.89 0.75 1usyA1 ASP 42 H 0.19 0.35 0.17 -0.55 8.40 8.56 1usyA1 ASP 42 HA 0.13 0.22 0.84 -0.75 4.63 5.07 1usyA1 ASP 42 HB2 0.12 -0.01 0.11 -0.04 2.71 2.89 1usyA1 ASP 42 HB3 0.25 0.08 -0.04 -0.04 2.70 2.94 1usyA1 ARG 43 H 0.07 0.19 0.11 -0.55 8.46 8.27 1usyA1 ARG 43 HA 0.04 0.14 0.37 -0.75 4.34 4.14 1usyA1 ARG 43 HB2 0.04 -0.01 0.16 -0.04 1.90 2.04 1usyA1 ARG 43 HB3 0.03 0.03 0.14 -0.04 1.80 1.96 1usyA1 ARG 43 HG2 0.03 0.03 0.10 -0.04 1.67 1.78 1usyA1 ARG 43 HG3 0.03 0.01 0.05 -0.04 1.67 1.71 1usyA1 ARG 43 HD2 0.02 0.00 0.08 -0.04 3.22 3.28 1usyA1 ARG 43 HD3 0.02 0.01 0.05 -0.04 3.22 3.25 1usyA1 LYS 44 H 0.06 0.15 -0.94 -0.55 8.42 7.13 1usyA1 LYS 44 HA 0.02 0.26 0.85 -0.75 4.32 4.70 1usyA1 LYS 44 HB2 0.07 -0.09 -0.09 -0.04 1.87 1.72 1usyA1 LYS 44 HB3 0.04 0.03 0.02 -0.04 1.79 1.83 1usyA1 LYS 44 HG2 0.02 0.05 0.04 -0.04 1.46 1.53 1usyA1 LYS 44 HG3 0.03 0.01 -0.21 -0.04 1.46 1.25 1usyA1 LYS 44 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.63 1usyA1 LYS 44 HD3 0.03 0.03 -0.01 -0.04 1.68 1.68 1usyA1 LYS 44 HE2 0.04 -0.04 -0.06 -0.04 2.99 2.89 1usyA1 LYS 44 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1usyA1 GLY 45 H 0.02 0.33 0.09 -0.55 8.43 8.32 1usyA1 GLY 45 HA2 -0.02 0.04 0.32 -0.51 4.01 3.83 1usyA1 GLY 45 HA3 -0.03 0.16 0.64 -0.51 4.01 4.26 1usyA1 ASN 46 H -0.02 -0.10 -0.27 -0.55 8.53 7.60 1usyA1 ASN 46 HA -0.24 0.13 0.38 -0.75 4.76 4.27 1usyA1 ASN 46 HB2 0.01 -0.16 0.01 -0.04 2.88 2.69 1usyA1 ASN 46 HB3 -1.03 0.10 -0.08 -0.04 2.79 1.74 1usyA1 ASN 46 HD21 0.07 0.06 -0.06 -0.04 7.03 7.06 1usyA1 ASN 46 HD22 0.14 -0.15 -0.07 -0.04 7.74 7.62 1usyA1 LEU 47 H -0.40 0.25 0.27 -0.55 8.37 7.94 1usyA1 LEU 47 HA -0.13 0.26 1.02 -0.75 4.35 4.74 1usyA1 LEU 47 HB2 -0.22 0.02 -0.01 -0.04 1.64 1.39 1usyA1 LEU 47 HB3 -0.23 0.15 0.03 -0.04 1.64 1.55 1usyA1 LEU 47 HG -0.24 -0.03 -0.02 -0.04 1.64 1.31 1usyA1 LEU 47 HD13 -0.62 -0.01 -0.09 -0.04 0.93 0.17 1usyA1 LEU 47 HD23 -0.22 -0.00 -0.36 -0.04 0.89 0.27 1usyA1 PHE 48 H 0.24 0.47 0.33 -0.55 8.34 8.82 1usyA1 PHE 48 HA 0.05 0.30 1.12 -0.75 4.62 5.34 1usyA1 PHE 48 HB2 0.13 -0.11 -0.04 -0.04 3.15 3.09 1usyA1 PHE 48 HB3 0.03 0.13 0.01 -0.04 3.06 3.19 1usyA1 PHE 48 HD2 0.04 0.08 -0.47 -0.04 7.28 6.89 1usyA1 PHE 48 HE2 0.01 -0.06 -0.18 -0.04 7.38 7.11 1usyA1 PHE 48 HZ -0.00 -0.02 -0.12 -0.04 7.32 7.13 1usyA1 SER 49 H 0.23 0.54 0.23 -0.55 8.46 8.92 1usyA1 SER 49 HA 0.28 0.19 0.84 -0.75 4.49 5.05 1usyA1 SER 49 HB2 0.12 0.03 0.11 -0.04 3.95 4.17 1usyA1 SER 49 HB3 0.13 0.02 -0.00 -0.04 3.93 4.03 1usyA1 ILE 50 H 0.18 0.19 0.07 -0.55 8.25 8.15 1usyA1 ILE 50 HA -0.09 0.37 1.02 -0.75 4.18 4.72 1usyA1 ILE 50 HB -0.15 -0.04 -0.16 -0.04 1.89 1.50 1usyA1 ILE 50 HG12 -0.51 0.03 -0.05 -0.04 1.49 0.92 1usyA1 ILE 50 HG13 -0.50 0.14 -0.03 -0.04 1.21 0.79 1usyA1 ILE 50 HG23 0.12 -0.00 -0.24 -0.04 0.93 0.77 1usyA1 ILE 50 HD13 -1.07 -0.02 -0.12 -0.04 0.88 -0.37 1usyA1 ARG 51 H -0.08 0.63 0.24 -0.55 8.46 8.70 1usyA1 ARG 51 HA -0.06 -0.02 0.44 -0.75 4.34 3.94 1usyA1 ARG 51 HB2 -0.11 0.14 0.17 -0.04 1.90 2.06 1usyA1 ARG 51 HB3 0.05 -0.01 0.24 -0.04 1.80 2.04 1usyA1 ARG 51 HG2 -0.38 -0.15 -0.33 -0.04 1.67 0.77 1usyA1 ARG 51 HG3 -0.47 0.00 -0.11 -0.04 1.67 1.05 1usyA1 ARG 51 HD2 -0.46 0.28 0.04 -0.04 3.22 3.03 1usyA1 ARG 51 HD3 -2.37 -0.13 -0.12 -0.04 3.22 0.56 1usyA1 GLU 52 H -0.02 0.13 0.31 -0.55 8.60 8.48 1usyA1 GLU 52 HA 0.04 0.35 1.00 -0.75 4.29 4.92 1usyA1 GLU 52 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 1usyA1 GLU 52 HB3 0.04 -0.03 0.15 -0.04 1.99 2.11 1usyA1 GLU 52 HG2 0.10 0.12 -0.12 -0.04 2.34 2.39 1usyA1 GLU 52 HG3 0.08 0.22 -0.20 -0.04 2.34 2.40 1usyA1 ASP 53 H -0.09 0.11 0.04 -0.55 8.40 7.91 1usyA1 ASP 53 HA -0.02 0.15 0.73 -0.75 4.63 4.73 1usyA1 ASP 53 HB2 -0.02 0.20 -0.21 -0.04 2.71 2.63 1usyA1 ASP 53 HB3 -0.04 -0.00 0.02 -0.04 2.70 2.63 1usyA1 PHE 54 H -0.01 0.25 0.05 -0.55 8.34 8.07 1usyA1 PHE 54 HA -0.22 0.11 0.26 -0.75 4.62 4.02 1usyA1 PHE 54 HB2 -0.47 0.02 0.07 -0.04 3.15 2.73 1usyA1 PHE 54 HB3 -0.98 0.06 -0.11 -0.04 3.06 1.99 1usyA1 PHE 54 HD2 -0.34 -0.03 -0.05 -0.04 7.28 6.81 1usyA1 PHE 54 HE2 -0.04 0.05 -0.12 -0.04 7.38 7.23 1usyA1 PHE 54 HZ -0.14 0.06 -0.07 -0.04 7.32 7.13 1usyA1 THR 55 H -0.00 0.12 -0.13 -0.55 8.28 7.71 1usyA1 THR 55 HA -0.04 0.11 0.24 -0.75 4.39 3.94 1usyA1 THR 55 HB -0.09 0.07 0.00 -0.04 4.32 4.27 1usyA1 THR 55 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 1usyA1 LYS 56 H -0.09 0.05 -0.31 -0.55 8.42 7.52 1usyA1 LYS 56 HA -0.07 0.08 0.44 -0.75 4.32 4.01 1usyA1 LYS 56 HB2 -0.07 -0.07 0.05 -0.04 1.87 1.75 1usyA1 LYS 56 HB3 -0.03 0.07 -0.08 -0.04 1.79 1.71 1usyA1 LYS 56 HG2 -0.04 0.04 0.02 -0.04 1.46 1.44 1usyA1 LYS 56 HG3 -0.09 -0.01 0.00 -0.04 1.46 1.32 1usyA1 LYS 56 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.53 1usyA1 LYS 56 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1usyA1 LYS 56 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 1usyA1 LYS 56 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 1usyA1 THR 57 H -0.05 0.36 -0.19 -0.55 8.28 7.85 1usyA1 THR 57 HA 0.11 0.07 0.48 -0.75 4.39 4.31 1usyA1 THR 57 HB -0.03 0.12 0.15 -0.04 4.32 4.51 1usyA1 THR 57 HG23 0.14 0.01 -0.23 -0.04 1.22 1.10 1usyA1 VAL 58 H -0.04 0.79 0.04 -0.55 8.24 8.48 1usyA1 VAL 58 HA -0.44 0.05 0.33 -0.75 4.13 3.32 1usyA1 VAL 58 HB -0.14 0.04 0.06 -0.04 2.12 2.04 1usyA1 VAL 58 HG13 -0.30 -0.00 -0.18 -0.04 0.97 0.45 1usyA1 VAL 58 HG23 -0.59 0.02 -0.13 -0.04 0.95 0.21 1usyA1 LEU 59 H -0.02 0.47 -0.33 -0.55 8.37 7.95 1usyA1 LEU 59 HA 0.03 0.08 0.51 -0.75 4.35 4.21 1usyA1 LEU 59 HB2 -0.02 0.06 0.09 -0.04 1.64 1.74 1usyA1 LEU 59 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.58 1usyA1 LEU 59 HG -0.05 0.16 -0.02 -0.04 1.64 1.69 1usyA1 LEU 59 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.59 1usyA1 LEU 59 HD23 0.12 -0.01 -0.09 -0.04 0.89 0.87 1usyA1 ASN 60 H 0.07 0.54 -0.14 -0.55 8.53 8.46 1usyA1 ASN 60 HA 0.05 0.04 0.49 -0.75 4.76 4.59 1usyA1 ASN 60 HB2 0.08 0.12 0.17 -0.04 2.88 3.21 1usyA1 ASN 60 HB3 0.04 -0.03 0.19 -0.04 2.79 2.95 1usyA1 ASN 60 HD21 0.01 -0.06 0.00 -0.04 7.03 6.94 1usyA1 ASN 60 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1usyA1 HIS 61 H 0.18 -0.11 -1.17 -0.55 8.41 6.77 1usyA1 HIS 61 HA 0.15 0.10 0.68 -0.75 4.63 4.81 1usyA1 HIS 61 HB2 0.18 0.35 -0.04 -0.04 3.26 3.71 1usyA1 HIS 61 HB3 0.28 -0.02 -0.17 -0.04 3.20 3.25 1usyA1 HIS 61 HD2 0.23 -0.02 -0.04 -0.04 6.97 7.10 1usyA1 HIS 61 HE1 0.08 -0.02 -0.09 -0.04 7.75 7.68 1usyA1 ARG 62 H 0.15 0.11 0.03 -0.55 8.46 8.20 1usyA1 ARG 62 HA 0.07 0.08 0.62 -0.75 4.34 4.36 1usyA1 ARG 62 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 1usyA1 ARG 62 HB3 0.05 -0.02 0.27 -0.04 1.80 2.06 1usyA1 ARG 62 HG2 0.05 0.06 -0.14 -0.04 1.67 1.59 1usyA1 ARG 62 HG3 -0.02 0.01 0.09 -0.04 1.67 1.70 1usyA1 ARG 62 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1usyA1 ARG 62 HD3 0.03 -0.09 -0.01 -0.04 3.22 3.11 1usyA1 LYS 63 H 0.11 0.30 -0.02 -0.55 8.42 8.26 1usyA1 LYS 63 HA 0.09 0.12 0.44 -0.75 4.32 4.22 1usyA1 LYS 63 HB2 0.06 -0.00 0.01 -0.04 1.87 1.89 1usyA1 LYS 63 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.75 1usyA1 LYS 63 HG2 0.05 0.10 0.06 -0.04 1.46 1.64 1usyA1 LYS 63 HG3 0.04 -0.05 0.00 -0.04 1.46 1.40 1usyA1 LYS 63 HD2 0.05 0.04 0.08 -0.04 1.69 1.82 1usyA1 LYS 63 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 1usyA1 LYS 63 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 1usyA1 LYS 63 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1usyA1 ARG 64 H 0.16 0.14 -0.70 -0.55 8.46 7.51 1usyA1 ARG 64 HA 0.00 0.05 0.42 -0.75 4.34 4.05 1usyA1 ARG 64 HB2 0.08 0.14 0.02 -0.04 1.90 2.11 1usyA1 ARG 64 HB3 -0.09 -0.07 0.14 -0.04 1.80 1.74 1usyA1 ARG 64 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.54 1usyA1 ARG 64 HG3 0.03 -0.08 -0.12 -0.04 1.67 1.45 1usyA1 ARG 64 HD2 0.04 0.18 0.12 -0.04 3.22 3.52 1usyA1 ARG 64 HD3 -0.05 -0.07 0.05 -0.04 3.22 3.10 1usyA1 TYR 65 H 0.19 0.37 -0.94 -0.55 8.29 7.37 1usyA1 TYR 65 HA 0.02 0.05 0.87 -0.75 4.56 4.75 1usyA1 TYR 65 HB2 0.04 0.35 -0.07 -0.04 3.06 3.34 1usyA1 TYR 65 HB3 0.03 -0.19 -0.17 -0.04 2.98 2.61 1usyA1 TYR 65 HD2 0.05 -0.06 -0.26 -0.04 7.15 6.84 1usyA1 TYR 65 HE2 0.08 0.01 -0.03 -0.04 6.85 6.88 1usyA1 SER 66 H 0.04 0.12 0.09 -0.55 8.46 8.17 1usyA1 SER 66 HA 0.04 0.09 0.23 -0.75 4.49 4.10 1usyA1 SER 66 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 1usyA1 SER 66 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 1usyA1 PRO 67 HA 0.04 0.09 0.38 -0.51 4.44 4.44 1usyA1 PRO 67 HB2 0.04 -0.04 -0.02 -0.04 2.28 2.22 1usyA1 PRO 67 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1usyA1 PRO 67 HG2 0.06 0.04 0.04 -0.04 2.03 2.13 1usyA1 PRO 67 HG3 0.04 0.03 0.07 -0.04 2.03 2.14 1usyA1 PRO 67 HD2 0.13 0.09 -0.07 -0.04 3.68 3.79 1usyA1 PRO 67 HD3 0.07 0.04 0.17 -0.04 3.65 3.90 1usyA1 ASP 68 H 0.10 0.12 -0.77 -0.55 8.40 7.30 1usyA1 ASP 68 HA 0.08 0.23 0.30 -0.75 4.63 4.48 1usyA1 ASP 68 HB2 0.04 0.18 -0.05 -0.04 2.71 2.83 1usyA1 ASP 68 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 1usyA1 SER 69 H 0.03 0.03 -0.37 -0.55 8.46 7.61 1usyA1 SER 69 HA -0.02 -0.09 0.29 -0.75 4.49 3.92 1usyA1 SER 69 HB2 -0.07 0.39 0.38 -0.04 3.95 4.62 1usyA1 SER 69 HB3 -0.12 -0.03 -0.13 -0.04 3.93 3.61 1usyA1 GLN 70 H -0.03 0.11 0.11 -0.55 8.47 8.11 1usyA1 GLN 70 HA -0.02 0.27 0.97 -0.75 4.36 4.82 1usyA1 GLN 70 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.15 1usyA1 GLN 70 HB3 -0.03 -0.05 0.21 -0.04 2.02 2.12 1usyA1 GLN 70 HG2 -0.05 -0.03 -0.07 -0.04 2.40 2.22 1usyA1 GLN 70 HG3 -0.04 0.12 -0.09 -0.04 2.39 2.34 1usyA1 GLN 70 HE21 -0.03 -0.06 -0.00 -0.04 6.97 6.83 1usyA1 GLN 70 HE22 -0.05 0.03 -0.04 -0.04 7.69 7.59 1usyA1 ILE 71 H -0.03 0.62 0.23 -0.55 8.25 8.52 1usyA1 ILE 71 HA -0.05 0.12 0.86 -0.75 4.18 4.36 1usyA1 ILE 71 HB -0.03 0.10 0.04 -0.04 1.89 1.96 1usyA1 ILE 71 HG12 -0.07 -0.02 -0.06 -0.04 1.49 1.30 1usyA1 ILE 71 HG13 -0.07 0.03 -0.06 -0.04 1.21 1.08 1usyA1 ILE 71 HG23 -0.03 -0.05 -0.18 -0.04 0.93 0.63 1usyA1 ILE 71 HD13 -0.11 0.01 -0.07 -0.04 0.88 0.66 1usyA1 LYS 72 H -0.04 0.21 0.15 -0.55 8.42 8.19 1usyA1 LYS 72 HA -0.07 0.17 0.88 -0.75 4.32 4.55 1usyA1 LYS 72 HB2 -0.19 -0.04 -0.12 -0.04 1.87 1.49 1usyA1 LYS 72 HB3 -0.21 0.09 0.26 -0.04 1.79 1.89 1usyA1 LYS 72 HG2 -1.38 -0.03 -0.20 -0.04 1.46 -0.19 1usyA1 LYS 72 HG3 -0.64 -0.08 0.04 -0.04 1.46 0.74 1usyA1 LYS 72 HD2 -0.29 -0.09 -0.03 -0.04 1.69 1.24 1usyA1 LYS 72 HD3 -0.42 0.24 -0.06 -0.04 1.68 1.41 1usyA1 LYS 72 HE2 -0.63 0.32 -0.03 -0.04 2.99 2.61 1usyA1 LYS 72 HE3 -0.57 -0.13 -0.05 -0.04 2.99 2.20 1usyA1 VAL 73 H 0.32 0.54 0.35 -0.55 8.24 8.90 1usyA1 VAL 73 HA 0.17 0.26 0.91 -0.75 4.13 4.72 1usyA1 VAL 73 HB 0.01 -0.13 -0.25 -0.04 2.12 1.71 1usyA1 VAL 73 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.66 1usyA1 VAL 73 HG23 0.08 0.03 -0.22 -0.04 0.95 0.79 1usyA1 TRP 74 H 0.01 0.62 0.22 -0.55 7.97 8.28 1usyA1 TRP 74 HA -0.12 0.20 1.12 -0.75 4.62 5.06 1usyA1 TRP 74 HB2 -0.05 0.03 0.08 -0.04 3.23 3.25 1usyA1 TRP 74 HB3 -0.24 -0.07 0.03 -0.04 3.23 2.91 1usyA1 TRP 74 HD1 0.12 -0.04 -0.48 -0.04 7.22 6.78 1usyA1 TRP 74 HE1 0.20 0.07 -0.16 -0.04 10.20 10.26 1usyA1 TRP 74 HE3 0.15 0.06 -0.14 -0.04 7.59 7.62 1usyA1 TRP 74 HZ2 0.54 -0.02 -0.00 -0.04 7.44 7.92 1usyA1 TRP 74 HZ3 0.30 -0.03 0.12 -0.04 7.13 7.48 1usyA1 TRP 74 HH2 0.30 -0.06 -0.01 -0.04 7.19 7.39 1usyA1 TYR 75 H -0.55 0.31 0.16 -0.55 8.29 7.66 1usyA1 TYR 75 HA -0.57 0.27 1.08 -0.75 4.56 4.58 1usyA1 TYR 75 HB2 -1.08 -0.02 0.16 -0.04 3.06 2.09 1usyA1 TYR 75 HB3 -0.58 0.12 0.02 -0.04 2.98 2.49 1usyA1 TYR 75 HD2 -0.55 0.01 -0.09 -0.04 7.15 6.48 1usyA1 TYR 75 HE2 -0.08 0.06 -0.27 -0.04 6.85 6.52 1usyA1 ALA 76 H -0.06 0.05 0.21 -0.55 8.40 8.06 1usyA1 ALA 76 HA -0.18 0.20 0.61 -0.75 4.34 4.23 1usyA1 ALA 76 HB3 0.35 -0.01 0.25 -0.04 1.41 1.97 1usyA1 ASP 77 H -0.36 0.48 0.39 -0.55 8.40 8.37 1usyA1 ASP 77 HA -0.46 0.09 0.54 -0.75 4.63 4.05 1usyA1 ASP 77 HB2 0.01 0.04 -0.37 -0.04 2.71 2.35 1usyA1 ASP 77 HB3 0.31 0.06 -0.05 -0.04 2.70 2.97 1usyA1 PHE 78 H 0.14 0.13 0.14 -0.55 8.34 8.20 1usyA1 PHE 78 HA -0.10 0.17 0.55 -0.75 4.62 4.50 1usyA1 PHE 78 HB2 -0.07 -0.04 0.08 -0.04 3.15 3.08 1usyA1 PHE 78 HB3 -0.63 0.05 -0.17 -0.04 3.06 2.27 1usyA1 PHE 78 HD2 0.03 -0.03 -0.25 -0.04 7.28 6.99 1usyA1 PHE 78 HE2 0.11 0.01 -0.16 -0.04 7.38 7.29 1usyA1 PHE 78 HZ 0.06 0.04 -0.11 -0.04 7.32 7.27 1usyA1 VAL 79 H 0.01 0.86 0.44 -0.55 8.24 9.00 1usyA1 VAL 79 HA -0.04 0.16 0.75 -0.75 4.13 4.24 1usyA1 VAL 79 HB 0.05 0.01 0.11 -0.04 2.12 2.25 1usyA1 VAL 79 HG13 0.00 -0.02 -0.25 -0.04 0.97 0.66 1usyA1 VAL 79 HG23 0.02 -0.03 -0.14 -0.04 0.95 0.76 1usyA1 TYR 80 H 0.18 0.73 0.31 -0.55 8.29 8.96 1usyA1 TYR 80 HA -0.03 0.24 0.98 -0.75 4.56 5.00 1usyA1 TYR 80 HB2 -0.05 0.01 -0.05 -0.04 3.06 2.92 1usyA1 TYR 80 HB3 -0.11 -0.03 0.05 -0.04 2.98 2.85 1usyA1 TYR 80 HD2 -0.09 0.06 -0.10 -0.04 7.15 6.98 1usyA1 TYR 80 HE2 -0.10 0.13 -0.11 -0.04 6.85 6.73 1usyA1 ARG 81 H -0.02 0.61 0.38 -0.55 8.46 8.88 1usyA1 ARG 81 HA 0.03 0.05 0.41 -0.75 4.34 4.08 1usyA1 ARG 81 HB2 0.04 -0.02 0.17 -0.04 1.90 2.04 1usyA1 ARG 81 HB3 0.01 0.11 -0.26 -0.04 1.80 1.62 1usyA1 ARG 81 HG2 -0.02 -0.10 -0.32 -0.04 1.67 1.19 1usyA1 ARG 81 HG3 0.02 0.13 -0.27 -0.04 1.67 1.50 1usyA1 ARG 81 HD2 -0.03 0.01 -0.12 -0.04 3.22 3.05 1usyA1 ARG 81 HD3 -0.03 -0.01 -0.22 -0.04 3.22 2.92 1usyA1 TYR 82 H 0.20 0.16 0.15 -0.55 8.29 8.25 1usyA1 TYR 82 HA 0.03 0.33 1.08 -0.75 4.56 5.25 1usyA1 TYR 82 HB2 -0.01 -0.05 0.09 -0.04 3.06 3.06 1usyA1 TYR 82 HB3 -0.01 0.17 -0.15 -0.04 2.98 2.95 1usyA1 TYR 82 HD2 0.00 -0.03 -0.31 -0.04 7.15 6.77 1usyA1 TYR 82 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.68 1usyA1 SER 83 H 0.08 0.63 0.09 -0.55 8.46 8.72 1usyA1 SER 83 HA 0.05 0.13 0.77 -0.75 4.49 4.68 1usyA1 SER 83 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 1usyA1 SER 83 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 1usyA1 GLY 84 H 0.04 0.20 0.01 -0.55 8.43 8.13 1usyA1 GLY 84 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 1usyA1 GLY 84 HA3 0.03 0.06 0.71 -0.51 4.01 4.30 1usyA1 SER 85 H 0.04 0.16 0.13 -0.55 8.46 8.25 1usyA1 SER 85 HA 0.01 0.19 0.73 -0.75 4.49 4.67 1usyA1 SER 85 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 1usyA1 SER 85 HB3 -0.02 0.03 0.13 -0.04 3.93 4.03 1usyA1 ASP 86 H 0.12 0.28 -0.32 -0.55 8.40 7.92 1usyA1 ASP 86 HA 0.11 0.21 1.05 -0.75 4.63 5.25 1usyA1 ASP 86 HB2 0.05 0.11 0.10 -0.04 2.71 2.93 1usyA1 ASP 86 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 1usyA1 LEU 87 H 0.04 0.15 0.18 -0.55 8.37 8.18 1usyA1 LEU 87 HA -0.39 0.23 0.70 -0.75 4.35 4.13 1usyA1 LEU 87 HB2 -0.00 0.01 0.16 -0.04 1.64 1.77 1usyA1 LEU 87 HB3 -0.02 -0.23 0.06 -0.04 1.64 1.42 1usyA1 LEU 87 HG -0.09 0.01 -0.05 -0.04 1.64 1.47 1usyA1 LEU 87 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 1usyA1 LEU 87 HD23 -0.40 0.03 -0.07 -0.04 0.89 0.41 1usyA1 VAL 88 H -0.11 0.79 0.47 -0.55 8.24 8.84 1usyA1 VAL 88 HA -0.03 -0.03 0.99 -0.75 4.13 4.30 1usyA1 VAL 88 HB -0.01 0.11 0.17 -0.04 2.12 2.35 1usyA1 VAL 88 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 1usyA1 VAL 88 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 1usyA1 ALA 89 H -0.04 0.70 0.32 -0.55 8.40 8.83 1usyA1 ALA 89 HA -0.25 0.36 0.94 -0.75 4.34 4.64 1usyA1 ALA 89 HB3 -0.45 -0.01 -0.30 -0.04 1.41 0.61 1usyA1 GLU 90 H 0.01 0.78 0.40 -0.55 8.60 9.24 1usyA1 GLU 90 HA 0.19 0.15 1.01 -0.75 4.29 4.89 1usyA1 GLU 90 HB2 0.06 -0.04 -0.00 -0.04 2.09 2.07 1usyA1 GLU 90 HB3 0.06 -0.01 0.06 -0.04 1.99 2.07 1usyA1 GLU 90 HG2 0.21 -0.07 -0.17 -0.04 2.34 2.27 1usyA1 GLU 90 HG3 0.20 0.17 -0.44 -0.04 2.34 2.23 1usyA1 TYR 91 H 0.19 0.71 0.19 -0.55 8.29 8.83 1usyA1 TYR 91 HA -0.35 0.11 0.45 -0.75 4.56 4.02 1usyA1 TYR 91 HB2 -0.62 -0.05 -0.01 -0.04 3.06 2.34 1usyA1 TYR 91 HB3 -0.18 0.21 0.11 -0.04 2.98 3.08 1usyA1 TYR 91 HD2 -0.92 -0.01 -0.22 -0.04 7.15 5.95 1usyA1 TYR 91 HE2 -0.12 -0.02 -0.13 -0.04 6.85 6.54 1usyA1 GLN 92 H -0.27 0.70 0.42 -0.55 8.47 8.78 1usyA1 GLN 92 HA 0.02 0.30 1.17 -0.75 4.36 5.10 1usyA1 GLN 92 HB2 0.25 -0.07 0.07 -0.04 2.15 2.36 1usyA1 GLN 92 HB3 0.14 -0.03 -0.05 -0.04 2.02 2.04 1usyA1 GLN 92 HG2 0.39 0.06 -0.17 -0.04 2.40 2.64 1usyA1 GLN 92 HG3 0.19 0.10 -0.25 -0.04 2.39 2.38 1usyA1 GLN 92 HE21 0.25 -0.02 -0.08 -0.04 6.97 7.08 1usyA1 GLN 92 HE22 0.24 0.04 -0.11 -0.04 7.69 7.81 1usyA1 LEU 93 H -0.20 0.47 0.35 -0.55 8.37 8.44 1usyA1 LEU 93 HA -0.35 0.11 0.85 -0.75 4.35 4.20 1usyA1 LEU 93 HB2 -0.67 -0.03 0.18 -0.04 1.64 1.08 1usyA1 LEU 93 HB3 -1.78 0.07 0.01 -0.04 1.64 -0.10 1usyA1 LEU 93 HG -0.12 -0.02 -0.12 -0.04 1.64 1.34 1usyA1 LEU 93 HD13 -0.17 0.00 -0.09 -0.04 0.93 0.64 1usyA1 LEU 93 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1usyA1 GLY 94 H -0.98 0.11 0.13 -0.55 8.43 7.14 1usyA1 GLY 94 HA2 -0.34 0.21 0.96 -0.51 4.01 4.33 1usyA1 GLY 94 HA3 -0.97 0.02 0.47 -0.51 4.01 3.02 1usyA1 LEU 95 H -0.07 0.60 0.47 -0.55 8.37 8.83 1usyA1 LEU 95 HA -0.02 0.33 1.10 -0.75 4.35 5.01 1usyA1 LEU 95 HB2 -0.02 -0.11 0.04 -0.04 1.64 1.51 1usyA1 LEU 95 HB3 -0.22 0.06 0.02 -0.04 1.64 1.46 1usyA1 LEU 95 HG 0.05 -0.12 -0.40 -0.04 1.64 1.13 1usyA1 LEU 95 HD13 -0.30 -0.00 -0.08 -0.04 0.93 0.50 1usyA1 LEU 95 HD23 -1.00 0.04 -0.05 -0.04 0.89 -0.17 1usyA1 GLU 96 H 0.29 0.60 0.32 -0.55 8.60 9.27 1usyA1 GLU 96 HA 0.25 0.16 0.92 -0.75 4.29 4.87 1usyA1 GLU 96 HB2 0.17 -0.05 -0.22 -0.04 2.09 1.95 1usyA1 GLU 96 HB3 0.08 0.02 -0.04 -0.04 1.99 2.01 1usyA1 GLU 96 HG2 0.04 -0.07 -0.10 -0.04 2.34 2.17 1usyA1 GLU 96 HG3 0.17 0.05 -0.05 -0.04 2.34 2.46 1usyA1 LYS 97 H 0.19 0.80 0.37 -0.55 8.42 9.22 1usyA1 LYS 97 HA 0.05 0.37 0.86 -0.75 4.32 4.84 1usyA1 LYS 97 HB2 0.10 0.00 0.04 -0.04 1.87 1.97 1usyA1 LYS 97 HB3 0.08 -0.14 0.12 -0.04 1.79 1.82 1usyA1 LYS 97 HG2 -0.03 0.01 -0.18 -0.04 1.46 1.22 1usyA1 LYS 97 HG3 -0.06 0.22 0.09 -0.04 1.46 1.68 1usyA1 LYS 97 HD2 -0.22 0.04 0.01 -0.04 1.69 1.48 1usyA1 LYS 97 HD3 -0.06 -0.15 0.01 -0.04 1.68 1.44 1usyA1 LYS 97 HE2 -0.13 0.08 -0.07 -0.04 2.99 2.83 1usyA1 LYS 97 HE3 -0.13 -0.03 -0.02 -0.04 2.99 2.77 1usyA1 VAL 98 H 0.01 0.72 0.24 -0.55 8.24 8.65 1usyA1 VAL 98 HA -0.02 0.05 0.85 -0.75 4.13 4.25 1usyA1 VAL 98 HB 0.03 0.01 0.18 -0.04 2.12 2.30 1usyA1 VAL 98 HG13 0.03 0.03 -0.19 -0.04 0.97 0.80 1usyA1 VAL 98 HG23 0.15 -0.03 -0.15 -0.04 0.95 0.88 1usyA1 PRO 99 HA -0.03 0.30 0.43 -0.51 4.44 4.63 1usyA1 PRO 99 HB2 -0.03 -0.03 -0.18 -0.04 2.28 2.01 1usyA1 PRO 99 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1usyA1 PRO 99 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.01 1usyA1 PRO 99 HG3 -0.01 0.09 0.15 -0.04 2.03 2.22 1usyA1 PRO 99 HD2 -0.04 -0.00 -0.02 -0.04 3.68 3.58 1usyA1 PRO 99 HD3 -0.03 0.19 0.57 -0.04 3.65 4.34 1usyA1 ARG 100 H -0.06 0.61 0.10 -0.55 8.46 8.56 1usyA1 ARG 100 HA -0.05 0.10 0.93 -0.75 4.34 4.56 1usyA1 ARG 100 HB2 -0.11 -0.02 -0.16 -0.04 1.90 1.57 1usyA1 ARG 100 HB3 -0.09 -0.06 -0.07 -0.04 1.80 1.54 1usyA1 ARG 100 HG2 -0.04 -0.00 -0.07 -0.04 1.67 1.51 1usyA1 ARG 100 HG3 -0.05 -0.07 0.03 -0.04 1.67 1.54 1usyA1 ARG 100 HD2 -0.05 -0.07 0.02 -0.04 3.22 3.08 1usyA1 ARG 100 HD3 -0.11 0.06 -0.08 -0.04 3.22 3.06 1usyA1 ASN 101 H -0.04 0.21 0.07 -0.55 8.53 8.22 1usyA1 ASN 101 HA -0.03 0.14 0.45 -0.75 4.76 4.57 1usyA1 ASN 101 HB2 -0.03 -0.07 0.05 -0.04 2.88 2.78 1usyA1 ASN 101 HB3 -0.03 0.01 0.05 -0.04 2.79 2.78 1usyA1 ASN 101 HD21 -0.04 0.07 -0.01 -0.04 7.03 7.01 1usyA1 ASN 101 HD22 -0.04 -0.04 0.00 -0.04 7.74 7.62 1usyA1 SER 102 H -0.03 0.14 -0.19 -0.55 8.46 7.83 1usyA1 SER 102 HA -0.02 0.20 0.46 -0.75 4.49 4.37 1usyA1 SER 102 HB2 -0.03 -0.27 0.21 -0.04 3.95 3.82 1usyA1 SER 102 HB3 -0.02 0.27 0.00 -0.04 3.93 4.13 1usyA1 LEU 103 H -0.03 0.22 0.15 -0.55 8.37 8.16 1usyA1 LEU 103 HA -0.04 0.14 0.73 -0.75 4.35 4.43 1usyA1 LEU 103 HB2 -0.03 0.03 0.16 -0.04 1.64 1.76 1usyA1 LEU 103 HB3 -0.06 0.08 -0.05 -0.04 1.64 1.56 1usyA1 LEU 103 HG 0.00 0.01 0.04 -0.04 1.64 1.65 1usyA1 LEU 103 HD13 -0.00 0.03 0.01 -0.04 0.93 0.92 1usyA1 LEU 103 HD23 -0.02 -0.00 0.08 -0.04 0.89 0.91 1usyA1 ASP 104 H -0.06 0.12 0.01 -0.55 8.40 7.92 1usyA1 ASP 104 HA -0.16 0.10 0.30 -0.75 4.63 4.11 1usyA1 ASP 104 HB2 -0.06 -0.05 0.01 -0.04 2.71 2.57 1usyA1 ASP 104 HB3 -0.08 0.12 -0.05 -0.04 2.70 2.65 1usyA1 ASP 105 H -0.05 0.01 -0.61 -0.55 8.40 7.20 1usyA1 ASP 105 HA -0.03 0.16 0.41 -0.75 4.63 4.43 1usyA1 ASP 105 HB2 -0.03 0.00 0.06 -0.04 2.71 2.69 1usyA1 ASP 105 HB3 -0.02 0.10 0.01 -0.04 2.70 2.76 1usyA1 SER 106 H -0.05 0.20 -0.12 -0.55 8.46 7.95 1usyA1 SER 106 HA 0.02 0.05 0.35 -0.75 4.49 4.15 1usyA1 SER 106 HB2 -0.04 0.03 0.21 -0.04 3.95 4.11 1usyA1 SER 106 HB3 0.01 0.00 0.02 -0.04 3.93 3.91 1usyA1 LEU 107 H -0.13 0.46 -0.05 -0.55 8.37 8.10 1usyA1 LEU 107 HA -0.14 -0.01 0.37 -0.75 4.35 3.82 1usyA1 LEU 107 HB2 -0.46 0.10 -0.05 -0.04 1.64 1.19 1usyA1 LEU 107 HB3 -1.18 0.04 -0.05 -0.04 1.64 0.41 1usyA1 LEU 107 HG -0.19 0.04 -0.09 -0.04 1.64 1.36 1usyA1 LEU 107 HD13 -0.37 -0.01 -0.14 -0.04 0.93 0.38 1usyA1 LEU 107 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.73 1usyA1 GLU 108 H -0.10 0.37 -0.48 -0.55 8.60 7.85 1usyA1 GLU 108 HA 0.01 0.04 0.47 -0.75 4.29 4.05 1usyA1 GLU 108 HB2 -0.02 0.10 0.15 -0.04 2.09 2.28 1usyA1 GLU 108 HB3 0.08 0.08 0.10 -0.04 1.99 2.21 1usyA1 GLU 108 HG2 0.15 -0.01 -0.08 -0.04 2.34 2.35 1usyA1 GLU 108 HG3 0.05 -0.03 0.04 -0.04 2.34 2.36 1usyA1 VAL 109 H 0.04 0.50 -0.11 -0.55 8.24 8.11 1usyA1 VAL 109 HA -0.01 0.02 0.33 -0.75 4.13 3.71 1usyA1 VAL 109 HB 0.07 0.20 0.15 -0.04 2.12 2.49 1usyA1 VAL 109 HG13 0.11 -0.04 -0.30 -0.04 0.97 0.69 1usyA1 VAL 109 HG23 0.18 0.01 -0.10 -0.04 0.95 1.00 1usyA1 LEU 110 H -0.07 0.45 -0.16 -0.55 8.37 8.04 1usyA1 LEU 110 HA -0.44 -0.04 0.26 -0.75 4.35 3.37 1usyA1 LEU 110 HB2 -0.06 0.03 0.07 -0.04 1.64 1.65 1usyA1 LEU 110 HB3 -0.09 0.03 -0.12 -0.04 1.64 1.41 1usyA1 LEU 110 HG -0.33 -0.01 -0.15 -0.04 1.64 1.11 1usyA1 LEU 110 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.74 1usyA1 LEU 110 HD23 -0.90 -0.01 -0.13 -0.04 0.89 -0.19 1usyA1 GLU 111 H 0.11 0.69 -0.24 -0.55 8.60 8.62 1usyA1 GLU 111 HA 0.30 0.00 0.41 -0.75 4.29 4.25 1usyA1 GLU 111 HB2 0.49 0.03 0.10 -0.04 2.09 2.66 1usyA1 GLU 111 HB3 0.15 0.16 0.11 -0.04 1.99 2.37 1usyA1 GLU 111 HG2 0.14 -0.02 -0.20 -0.04 2.34 2.22 1usyA1 GLU 111 HG3 0.23 -0.02 0.02 -0.04 2.34 2.53 1usyA1 ILE 112 H -0.04 0.43 -0.29 -0.55 8.25 7.81 1usyA1 ILE 112 HA -0.08 0.10 0.43 -0.75 4.18 3.87 1usyA1 ILE 112 HB -0.18 0.07 0.07 -0.04 1.89 1.81 1usyA1 ILE 112 HG12 -0.22 -0.00 -0.17 -0.04 1.49 1.06 1usyA1 ILE 112 HG13 -0.08 -0.01 -0.12 -0.04 1.21 0.96 1usyA1 ILE 112 HG23 -0.29 -0.02 -0.22 -0.04 0.93 0.36 1usyA1 ILE 112 HD13 -0.23 0.01 -0.12 -0.04 0.88 0.49 1usyA1 ILE 113 H -0.09 0.49 -0.07 -0.55 8.25 8.03 1usyA1 ILE 113 HA -0.04 0.02 0.27 -0.75 4.18 3.68 1usyA1 ILE 113 HB -0.14 0.17 0.08 -0.04 1.89 1.96 1usyA1 ILE 113 HG12 0.14 -0.08 -0.19 -0.04 1.49 1.32 1usyA1 ILE 113 HG13 -0.03 -0.01 -0.18 -0.04 1.21 0.95 1usyA1 ILE 113 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1usyA1 ILE 113 HD13 0.05 0.02 -0.16 -0.04 0.88 0.75 1usyA1 VAL 114 H -0.23 0.63 -0.20 -0.55 8.24 7.89 1usyA1 VAL 114 HA -0.28 -0.04 0.15 -0.75 4.13 3.21 1usyA1 VAL 114 HB -0.46 0.25 0.08 -0.04 2.12 1.94 1usyA1 VAL 114 HG13 -1.21 -0.00 -0.23 -0.04 0.97 -0.51 1usyA1 VAL 114 HG23 -0.32 -0.04 -0.05 -0.04 0.95 0.49 1usyA1 GLU 115 H -0.22 0.39 -0.39 -0.55 8.60 7.84 1usyA1 GLU 115 HA -0.17 0.02 0.43 -0.75 4.29 3.83 1usyA1 GLU 115 HB2 0.24 0.09 0.13 -0.04 2.09 2.51 1usyA1 GLU 115 HB3 -0.05 0.08 0.14 -0.04 1.99 2.12 1usyA1 GLU 115 HG2 -0.06 -0.05 -0.10 -0.04 2.34 2.09 1usyA1 GLU 115 HG3 0.13 -0.01 0.03 -0.04 2.34 2.46 1usyA1 SER 116 H -0.23 0.65 -0.20 -0.55 8.46 8.13 1usyA1 SER 116 HA -0.75 0.02 0.48 -0.75 4.49 3.48 1usyA1 SER 116 HB2 -0.25 0.07 0.15 -0.04 3.95 3.87 1usyA1 SER 116 HB3 -0.87 -0.10 0.02 -0.04 3.93 2.94 1usyA1 ALA 117 H -0.23 0.71 -0.10 -0.55 8.40 8.23 1usyA1 ALA 117 HA 0.16 -0.03 0.32 -0.75 4.34 4.03 1usyA1 ALA 117 HB3 0.00 0.00 -0.02 -0.04 1.41 1.36 1usyA1 SER 118 H -0.18 0.48 -0.20 -0.55 8.46 8.02 1usyA1 SER 118 HA 0.00 0.08 0.46 -0.75 4.49 4.28 1usyA1 SER 118 HB2 -0.03 -0.06 0.10 -0.04 3.95 3.92 1usyA1 SER 118 HB3 -0.17 0.06 0.11 -0.04 3.93 3.89 1usyA1 GLU 119 H -0.21 0.27 -0.46 -0.55 8.60 7.66 1usyA1 GLU 119 HA 0.00 0.11 0.66 -0.75 4.29 4.30 1usyA1 GLU 119 HB2 -0.18 0.01 0.06 -0.04 2.09 1.94 1usyA1 GLU 119 HB3 0.02 -0.10 0.05 -0.04 1.99 1.92 1usyA1 GLU 119 HG2 -0.07 -0.09 -0.04 -0.04 2.34 2.09 1usyA1 GLU 119 HG3 -0.23 0.55 0.19 -0.04 2.34 2.81 1usyA1 PHE 120 H -0.18 0.56 0.08 -0.55 8.34 8.24 1usyA1 PHE 120 HA -0.26 0.02 0.45 -0.75 4.62 4.07 1usyA1 PHE 120 HB2 -0.61 0.01 -0.00 -0.04 3.15 2.52 1usyA1 PHE 120 HB3 -0.81 -0.11 0.07 -0.04 3.06 2.16 1usyA1 PHE 120 HD2 -0.17 -0.03 -0.22 -0.04 7.28 6.83 1usyA1 PHE 120 HE2 -0.12 -0.04 -0.03 -0.04 7.38 7.14 1usyA1 PHE 120 HZ -0.04 0.00 0.05 -0.04 7.32 7.29 1usyA1 PHE 121 H 0.10 0.44 -0.38 -0.55 8.34 7.95 1usyA1 PHE 121 HA 0.07 0.03 0.95 -0.75 4.62 4.92 1usyA1 PHE 121 HB2 0.03 0.24 -0.00 -0.04 3.15 3.38 1usyA1 PHE 121 HB3 0.05 -0.17 -0.05 -0.04 3.06 2.84 1usyA1 PHE 121 HD2 0.05 0.02 0.01 -0.04 7.28 7.31 1usyA1 PHE 121 HE2 0.07 -0.04 -0.05 -0.04 7.38 7.31 1usyA1 PHE 121 HZ 0.08 0.09 -0.07 -0.04 7.32 7.38 1usyA1 GLU 122 H 0.20 -0.02 0.13 -0.55 8.60 8.36 1usyA1 GLU 122 HA 0.08 0.15 0.32 -0.75 4.29 4.09 1usyA1 GLU 122 HB2 0.10 -0.07 0.19 -0.04 2.09 2.27 1usyA1 GLU 122 HB3 0.07 -0.04 0.13 -0.04 1.99 2.11 1usyA1 GLU 122 HG2 0.05 -0.01 0.02 -0.04 2.34 2.36 1usyA1 GLU 122 HG3 0.05 -0.03 0.00 -0.04 2.34 2.32 1usyA1 GLY 123 H 0.09 -0.15 0.12 -0.55 8.43 7.94 1usyA1 GLY 123 HA2 0.04 0.09 0.16 -0.51 4.01 3.79 1usyA1 GLY 123 HA3 0.05 -0.10 0.34 -0.51 4.01 3.79 1usyA1 PRO 124 HA 0.03 0.13 0.50 -0.51 4.44 4.59 1usyA1 PRO 124 HB2 0.02 -0.04 0.05 -0.04 2.28 2.26 1usyA1 PRO 124 HB3 0.02 0.14 0.13 -0.04 2.02 2.27 1usyA1 PRO 124 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1usyA1 PRO 124 HG3 0.02 0.08 0.12 -0.04 2.03 2.20 1usyA1 PRO 124 HD2 0.03 0.03 0.18 -0.04 3.68 3.87 1usyA1 PRO 124 HD3 0.03 0.13 0.18 -0.04 3.65 3.95 1usyA1 VAL 125 H 0.02 0.17 0.23 -0.55 8.24 8.11 1usyA1 VAL 125 HA 0.03 0.27 1.16 -0.75 4.13 4.84 1usyA1 VAL 125 HB -0.00 0.02 0.04 -0.04 2.12 2.14 1usyA1 VAL 125 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 1usyA1 VAL 125 HG23 -0.05 -0.03 -0.19 -0.04 0.95 0.63 1usyA1 ILE 126 H 0.08 0.48 0.33 -0.55 8.25 8.59 1usyA1 ILE 126 HA 0.04 0.28 1.04 -0.75 4.18 4.79 1usyA1 ILE 126 HB 0.16 -0.11 0.16 -0.04 1.89 2.06 1usyA1 ILE 126 HG12 0.01 0.03 -0.05 -0.04 1.49 1.44 1usyA1 ILE 126 HG13 0.03 -0.00 -0.32 -0.04 1.21 0.88 1usyA1 ILE 126 HG23 0.08 0.00 -0.16 -0.04 0.93 0.81 1usyA1 ILE 126 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.72 1usyA1 VAL 127 H 0.04 0.70 0.21 -0.55 8.24 8.64 1usyA1 VAL 127 HA 0.06 0.19 1.10 -0.75 4.13 4.73 1usyA1 VAL 127 HB -0.03 -0.03 0.01 -0.04 2.12 2.03 1usyA1 VAL 127 HG13 -0.10 0.02 -0.20 -0.04 0.97 0.65 1usyA1 VAL 127 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.92 1usyA1 GLU 128 H 0.15 0.75 0.31 -0.55 8.60 9.27 1usyA1 GLU 128 HA 0.09 0.28 0.99 -0.75 4.29 4.90 1usyA1 GLU 128 HB2 0.17 -0.01 -0.04 -0.04 2.09 2.17 1usyA1 GLU 128 HB3 0.27 -0.01 0.16 -0.04 1.99 2.36 1usyA1 GLU 128 HG2 0.11 -0.01 -0.29 -0.04 2.34 2.10 1usyA1 GLU 128 HG3 0.08 0.03 -0.18 -0.04 2.34 2.23 1usyA1 ILE 129 H 0.08 0.87 0.54 -0.55 8.25 9.19 1usyA1 ILE 129 HA 0.11 0.27 1.30 -0.75 4.18 5.10 1usyA1 ILE 129 HB 0.07 -0.03 0.11 -0.04 1.89 2.01 1usyA1 ILE 129 HG12 0.07 -0.05 -0.07 -0.04 1.49 1.41 1usyA1 ILE 129 HG13 0.11 -0.01 -0.46 -0.04 1.21 0.80 1usyA1 ILE 129 HG23 0.09 0.06 0.11 -0.04 0.93 1.15 1usyA1 ILE 129 HD13 0.05 0.03 -0.09 -0.04 0.88 0.83 1usyA1 GLY 130 H 0.06 0.55 0.36 -0.55 8.43 8.85 1usyA1 GLY 130 HA2 0.07 0.10 0.63 -0.51 4.01 4.31 1usyA1 GLY 130 HA3 0.07 0.18 0.39 -0.51 4.01 4.14 1usyA1 HIS 131 H 0.11 0.34 0.19 -0.55 8.41 8.50 1usyA1 HIS 131 HA 0.04 0.23 0.83 -0.75 4.63 4.98 1usyA1 HIS 131 HB2 0.01 0.13 -0.29 -0.04 3.26 3.08 1usyA1 HIS 131 HB3 -0.02 -0.04 0.01 -0.04 3.20 3.10 1usyA1 HIS 131 HD2 0.02 0.09 -0.04 -0.04 6.97 7.00 1usyA1 HIS 131 HE1 0.03 0.09 -0.01 -0.04 7.75 7.81 1usyA1 THR 132 H 0.00 0.65 0.31 -0.55 8.28 8.69 1usyA1 THR 132 HA 0.38 0.15 0.43 -0.75 4.39 4.59 1usyA1 THR 132 HB 0.09 -0.26 0.26 -0.04 4.32 4.36 1usyA1 THR 132 HG23 0.16 0.07 0.01 -0.04 1.22 1.42 1usyA1 GLY 133 H 0.97 0.08 -0.18 -0.55 8.43 8.76 1usyA1 GLY 133 HA2 0.13 0.13 0.27 -0.51 4.01 4.03 1usyA1 GLY 133 HA3 0.06 0.02 0.27 -0.51 4.01 3.85 1usyA1 VAL 134 H -0.07 0.25 -0.48 -0.55 8.24 7.39 1usyA1 VAL 134 HA -0.15 0.03 0.38 -0.75 4.13 3.64 1usyA1 VAL 134 HB -0.20 -0.02 0.08 -0.04 2.12 1.93 1usyA1 VAL 134 HG13 -0.85 0.03 -0.05 -0.04 0.97 0.06 1usyA1 VAL 134 HG23 -0.16 -0.01 0.05 -0.04 0.95 0.78 1usyA1 TYR 135 H -0.03 0.39 -0.27 -0.55 8.29 7.83 1usyA1 TYR 135 HA 0.00 0.06 0.32 -0.75 4.56 4.19 1usyA1 TYR 135 HB2 0.01 0.13 0.09 -0.04 3.06 3.25 1usyA1 TYR 135 HB3 -0.02 -0.02 0.04 -0.04 2.98 2.94 1usyA1 TYR 135 HD2 0.03 0.08 0.06 -0.04 7.15 7.29 1usyA1 TYR 135 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.73 1usyA1 GLU 136 H 0.08 0.20 -0.10 -0.55 8.60 8.23 1usyA1 GLU 136 HA 0.02 0.08 0.46 -0.75 4.29 4.09 1usyA1 GLU 136 HB2 0.02 -0.04 0.00 -0.04 2.09 2.03 1usyA1 GLU 136 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1usyA1 GLU 136 HG2 0.07 -0.05 0.10 -0.04 2.34 2.42 1usyA1 GLU 136 HG3 0.05 0.04 0.09 -0.04 2.34 2.48 1usyA1 ASP 137 H 0.00 0.16 -0.17 -0.55 8.40 7.84 1usyA1 ASP 137 HA 0.00 0.06 0.46 -0.75 4.63 4.40 1usyA1 ASP 137 HB2 -0.03 -0.02 0.14 -0.04 2.71 2.77 1usyA1 ASP 137 HB3 -0.03 0.07 0.18 -0.04 2.70 2.88 1usyA1 LEU 138 H -0.01 0.40 0.00 -0.55 8.37 8.21 1usyA1 LEU 138 HA 0.02 -0.01 0.37 -0.75 4.35 3.97 1usyA1 LEU 138 HB2 0.05 0.06 0.18 -0.04 1.64 1.90 1usyA1 LEU 138 HB3 0.08 -0.01 0.01 -0.04 1.64 1.68 1usyA1 LEU 138 HG 0.03 -0.07 -0.04 -0.04 1.64 1.51 1usyA1 LEU 138 HD13 -0.04 0.06 0.05 -0.04 0.93 0.95 1usyA1 LEU 138 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 1usyA1 LEU 139 H 0.03 0.51 -0.13 -0.55 8.37 8.23 1usyA1 LEU 139 HA 0.11 -0.05 0.28 -0.75 4.35 3.93 1usyA1 LEU 139 HB2 -0.19 0.11 0.06 -0.04 1.64 1.58 1usyA1 LEU 139 HB3 -0.55 -0.01 0.09 -0.04 1.64 1.14 1usyA1 LEU 139 HG -0.01 0.09 0.12 -0.04 1.64 1.79 1usyA1 LEU 139 HD13 -0.33 -0.02 -0.03 -0.04 0.93 0.51 1usyA1 LEU 139 HD23 0.06 -0.04 0.03 -0.04 0.89 0.90 1usyA1 LYS 140 H 0.04 0.56 -0.45 -0.55 8.42 8.02 1usyA1 LYS 140 HA 0.07 -0.03 0.25 -0.75 4.32 3.86 1usyA1 LYS 140 HB2 0.03 -0.11 0.11 -0.04 1.87 1.87 1usyA1 LYS 140 HB3 0.03 0.12 0.23 -0.04 1.79 2.13 1usyA1 LYS 140 HG2 0.03 0.11 0.12 -0.04 1.46 1.67 1usyA1 LYS 140 HG3 0.03 -0.06 -0.13 -0.04 1.46 1.26 1usyA1 LYS 140 HD2 0.01 -0.05 0.09 -0.04 1.69 1.70 1usyA1 LYS 140 HD3 0.01 -0.06 0.01 -0.04 1.68 1.61 1usyA1 LYS 140 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1usyA1 LYS 140 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 1usyA1 GLU 141 H 0.06 0.23 -0.22 -0.55 8.60 8.12 1usyA1 GLU 141 HA 0.03 0.12 0.55 -0.75 4.29 4.25 1usyA1 GLU 141 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1usyA1 GLU 141 HB3 0.03 0.03 0.05 -0.04 1.99 2.05 1usyA1 GLU 141 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1usyA1 GLU 141 HG3 0.01 -0.01 0.13 -0.04 2.34 2.43 1usyA1 ILE 142 H 0.11 0.28 -0.16 -0.55 8.25 7.93 1usyA1 ILE 142 HA 0.02 0.11 0.75 -0.75 4.18 4.31 1usyA1 ILE 142 HB 0.17 0.03 0.05 -0.04 1.89 2.09 1usyA1 ILE 142 HG12 0.05 0.01 -0.05 -0.04 1.49 1.45 1usyA1 ILE 142 HG13 0.06 -0.10 -0.06 -0.04 1.21 1.08 1usyA1 ILE 142 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.85 1usyA1 ILE 142 HD13 0.09 -0.04 -0.11 -0.04 0.88 0.78 1usyA1 PRO 143 HA -0.09 0.07 0.33 -0.51 4.44 4.23 1usyA1 PRO 143 HB2 -0.08 -0.11 -0.02 -0.04 2.28 2.03 1usyA1 PRO 143 HB3 -0.06 0.00 0.09 -0.04 2.02 2.01 1usyA1 PRO 143 HG2 -0.03 0.05 0.05 -0.04 2.03 2.05 1usyA1 PRO 143 HG3 -0.03 0.10 0.09 -0.04 2.03 2.15 1usyA1 PRO 143 HD2 -0.02 0.03 0.14 -0.04 3.68 3.79 1usyA1 PRO 143 HD3 -0.01 0.25 0.24 -0.04 3.65 4.09 1usyA1 LYS 144 H -0.15 0.14 0.17 -0.55 8.42 8.02 1usyA1 LYS 144 HA -0.87 0.17 0.44 -0.75 4.32 3.31 1usyA1 LYS 144 HB2 -0.08 0.01 0.18 -0.04 1.87 1.93 1usyA1 LYS 144 HB3 -0.07 0.00 -0.01 -0.04 1.79 1.68 1usyA1 LYS 144 HG2 0.10 -0.03 0.07 -0.04 1.46 1.56 1usyA1 LYS 144 HG3 0.04 0.09 0.04 -0.04 1.46 1.60 1usyA1 LYS 144 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1usyA1 LYS 144 HD3 0.05 -0.01 0.00 -0.04 1.68 1.69 1usyA1 LYS 144 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 1usyA1 LYS 144 HE3 0.06 0.05 0.01 -0.04 2.99 3.08 1usyA1 ASP 145 H -0.11 0.08 -0.06 -0.55 8.40 7.76 1usyA1 ASP 145 HA -0.04 0.08 0.39 -0.75 4.63 4.30 1usyA1 ASP 145 HB2 -0.05 -0.02 0.08 -0.04 2.71 2.68 1usyA1 ASP 145 HB3 -0.03 0.05 -0.10 -0.04 2.70 2.57 1usyA1 LEU 146 H -0.12 0.31 -0.58 -0.55 8.37 7.43 1usyA1 LEU 146 HA 0.01 0.14 0.92 -0.75 4.35 4.66 1usyA1 LEU 146 HB2 0.02 -0.05 0.17 -0.04 1.64 1.74 1usyA1 LEU 146 HB3 0.01 0.03 0.02 -0.04 1.64 1.65 1usyA1 LEU 146 HG -0.04 0.02 -0.09 -0.04 1.64 1.50 1usyA1 LEU 146 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.86 1usyA1 LEU 146 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.70 1usyA1 HIS 147 H 0.04 0.42 -0.11 -0.55 8.41 8.22 1usyA1 HIS 147 HA 0.02 0.15 0.54 -0.75 4.63 4.59 1usyA1 HIS 147 HB2 0.01 0.13 0.20 -0.04 3.26 3.57 1usyA1 HIS 147 HB3 0.01 -0.03 -0.07 -0.04 3.20 3.07 1usyA1 HIS 147 HD2 0.03 -0.12 -0.01 -0.04 6.97 6.81 1usyA1 HIS 147 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.67 1usyA1 GLU 148 H 0.10 0.20 0.05 -0.55 8.60 8.40 1usyA1 GLU 148 HA 0.03 0.11 0.37 -0.75 4.29 4.04 1usyA1 GLU 148 HB2 0.04 0.07 0.08 -0.04 2.09 2.25 1usyA1 GLU 148 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 1usyA1 GLU 148 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.14 1usyA1 GLU 148 HG3 0.01 0.02 0.01 -0.04 2.34 2.35 1usyA1 LYS 149 H 0.05 0.07 -0.40 -0.55 8.42 7.59 1usyA1 LYS 149 HA 0.03 0.13 0.48 -0.75 4.32 4.20 1usyA1 LYS 149 HB2 0.03 0.06 0.03 -0.04 1.87 1.95 1usyA1 LYS 149 HB3 0.04 -0.00 0.02 -0.04 1.79 1.80 1usyA1 LYS 149 HG2 0.04 0.04 -0.13 -0.04 1.46 1.37 1usyA1 LYS 149 HG3 0.04 -0.07 -0.19 -0.04 1.46 1.20 1usyA1 LYS 149 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.65 1usyA1 LYS 149 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1usyA1 LYS 149 HE2 0.05 0.01 -0.06 -0.04 2.99 2.96 1usyA1 LYS 149 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.93 1usyA1 VAL 150 H 0.06 0.35 -0.31 -0.55 8.24 7.79 1usyA1 VAL 150 HA 0.05 0.01 0.38 -0.75 4.13 3.82 1usyA1 VAL 150 HB 0.10 0.17 0.19 -0.04 2.12 2.54 1usyA1 VAL 150 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.87 1usyA1 VAL 150 HG23 0.06 0.01 0.05 -0.04 0.95 1.03 1usyA1 LEU 151 H 0.03 0.49 -0.30 -0.55 8.37 8.04 1usyA1 LEU 151 HA -0.00 0.00 0.30 -0.75 4.35 3.90 1usyA1 LEU 151 HB2 -0.03 0.09 0.08 -0.04 1.64 1.75 1usyA1 LEU 151 HB3 -0.10 -0.06 -0.04 -0.04 1.64 1.39 1usyA1 LEU 151 HG -0.02 0.10 0.05 -0.04 1.64 1.73 1usyA1 LEU 151 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.73 1usyA1 LEU 151 HD23 -0.20 -0.02 0.02 -0.04 0.89 0.65 1usyA1 ASN 152 H 0.01 0.37 -0.40 -0.55 8.53 7.96 1usyA1 ASN 152 HA -0.00 0.01 0.60 -0.75 4.76 4.61 1usyA1 ASN 152 HB2 0.00 -0.01 0.08 -0.04 2.88 2.90 1usyA1 ASN 152 HB3 0.01 0.21 0.20 -0.04 2.79 3.17 1usyA1 ASN 152 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 1usyA1 ASN 152 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1usyA1 LEU 153 H 0.03 0.55 -0.13 -0.55 8.37 8.27 1usyA1 LEU 153 HA 0.03 0.00 0.34 -0.75 4.35 3.96 1usyA1 LEU 153 HB2 0.04 0.13 0.11 -0.04 1.64 1.88 1usyA1 LEU 153 HB3 0.04 -0.06 -0.06 -0.04 1.64 1.52 1usyA1 LEU 153 HG 0.04 0.26 0.00 -0.04 1.64 1.91 1usyA1 LEU 153 HD13 0.06 -0.03 -0.23 -0.04 0.93 0.69 1usyA1 LEU 153 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 1usyA1 ILE 154 H 0.04 0.63 -0.18 -0.55 8.25 8.18 1usyA1 ILE 154 HA 0.05 0.03 0.36 -0.75 4.18 3.87 1usyA1 ILE 154 HB 0.08 -0.01 0.02 -0.04 1.89 1.94 1usyA1 ILE 154 HG12 0.08 -0.05 0.06 -0.04 1.49 1.55 1usyA1 ILE 154 HG13 0.12 0.04 -0.03 -0.04 1.21 1.30 1usyA1 ILE 154 HG23 0.08 0.15 0.10 -0.04 0.93 1.21 1usyA1 ILE 154 HD13 0.24 -0.02 -0.09 -0.04 0.88 0.97 1usyA1 ASP 155 H 0.02 0.56 -0.19 -0.55 8.40 8.23 1usyA1 ASP 155 HA 0.03 -0.25 0.55 -0.75 4.63 4.21 1usyA1 ASP 155 HB2 -0.02 -0.16 0.22 -0.04 2.71 2.72 1usyA1 ASP 155 HB3 0.00 0.21 0.18 -0.04 2.70 3.05 1usyA1 THR 156 H 0.02 0.43 -0.32 -0.55 8.28 7.86 1usyA1 THR 156 HA 0.01 0.17 0.80 -0.75 4.39 4.62 1usyA1 THR 156 HB 0.01 -0.11 0.07 -0.04 4.32 4.25 1usyA1 THR 156 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 1usyA1 LYS 157 H 0.03 0.39 -0.40 -0.55 8.42 7.88 1usyA1 LYS 157 HA 0.02 0.01 0.31 -0.75 4.32 3.91 1usyA1 LYS 157 HB2 -0.00 0.17 -0.11 -0.04 1.87 1.88 1usyA1 LYS 157 HB3 -0.00 -0.07 0.20 -0.04 1.79 1.88 1usyA1 LYS 157 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1usyA1 LYS 157 HG3 0.01 0.04 -0.18 -0.04 1.46 1.29 1usyA1 LYS 157 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 1usyA1 LYS 157 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 1usyA1 LYS 157 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1usyA1 LYS 157 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 1usyA1 ASN 158 H 0.02 0.31 -0.45 -0.55 8.53 7.87 1usyA1 ASN 158 HA 0.02 0.11 0.42 -0.75 4.76 4.56 1usyA1 ASN 158 HB2 0.02 0.13 0.07 -0.04 2.88 3.06 1usyA1 ASN 158 HB3 0.03 -0.05 0.17 -0.04 2.79 2.90 1usyA1 ASN 158 HD21 0.01 0.03 0.02 -0.04 7.03 7.04 1usyA1 ASN 158 HD22 0.01 0.08 0.02 -0.04 7.74 7.81 1usyA1 LEU 159 H 0.03 0.90 0.19 -0.55 8.37 8.94 1usyA1 LEU 159 HA 0.04 -0.01 0.39 -0.75 4.35 4.02 1usyA1 LEU 159 HB2 0.03 0.20 0.16 -0.04 1.64 2.00 1usyA1 LEU 159 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 1usyA1 LEU 159 HG 0.04 -0.10 0.10 -0.04 1.64 1.64 1usyA1 LEU 159 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 1usyA1 LEU 159 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 1usyA1 ALA 160 H 0.03 0.12 -0.36 -0.55 8.40 7.65 1usyA1 ALA 160 HA 0.06 0.12 0.47 -0.75 4.34 4.23 1usyA1 ALA 160 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1usyA1 GLU 161 H 0.04 0.19 -0.04 -0.55 8.60 8.24 1usyA1 GLU 161 HA 0.13 0.11 0.61 -0.75 4.29 4.39 1usyA1 GLU 161 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 1usyA1 GLU 161 HB3 0.08 0.02 -0.08 -0.04 1.99 1.96 1usyA1 GLU 161 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 1usyA1 GLU 161 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1usyA1 ILE 162 H 0.07 0.40 -0.29 -0.55 8.25 7.88 1usyA1 ILE 162 HA 0.07 0.07 0.48 -0.75 4.18 4.04 1usyA1 ILE 162 HB 0.06 0.14 0.05 -0.04 1.89 2.10 1usyA1 ILE 162 HG12 0.05 -0.04 -0.09 -0.04 1.49 1.37 1usyA1 ILE 162 HG13 0.06 -0.01 -0.08 -0.04 1.21 1.13 1usyA1 ILE 162 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.72 1usyA1 ILE 162 HD13 0.05 0.05 -0.33 -0.04 0.88 0.61 1usyA1 GLU 163 H 0.09 0.37 -0.18 -0.55 8.60 8.34 1usyA1 GLU 163 HA 0.06 -0.01 0.27 -0.75 4.29 3.85 1usyA1 GLU 163 HB2 0.11 0.11 0.18 -0.04 2.09 2.45 1usyA1 GLU 163 HB3 0.10 0.01 0.03 -0.04 1.99 2.09 1usyA1 GLU 163 HG2 0.05 -0.05 0.04 -0.04 2.34 2.34 1usyA1 GLU 163 HG3 0.06 0.05 0.12 -0.04 2.34 2.53 1usyA1 PHE 164 H 0.24 0.47 -0.16 -0.55 8.34 8.34 1usyA1 PHE 164 HA 0.07 0.06 0.40 -0.75 4.62 4.40 1usyA1 PHE 164 HB2 0.03 0.09 0.16 -0.04 3.15 3.38 1usyA1 PHE 164 HB3 0.03 0.04 0.13 -0.04 3.06 3.21 1usyA1 PHE 164 HD2 0.02 0.01 -0.03 -0.04 7.28 7.24 1usyA1 PHE 164 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1usyA1 PHE 164 HZ 0.00 0.02 -0.01 -0.04 7.32 7.30 1usyA1 LEU 165 H 0.13 0.36 -0.53 -0.55 8.37 7.78 1usyA1 LEU 165 HA -0.10 0.01 0.64 -0.75 4.35 4.14 1usyA1 LEU 165 HB2 0.08 0.30 0.23 -0.04 1.64 2.20 1usyA1 LEU 165 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 1usyA1 LEU 165 HG 0.01 -0.04 0.03 -0.04 1.64 1.59 1usyA1 LEU 165 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1usyA1 LEU 165 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.86 1usyA1 SER 166 H 0.02 0.61 0.08 -0.55 8.46 8.61 1usyA1 SER 166 HA -0.04 0.01 0.59 -0.75 4.49 4.30 1usyA1 SER 166 HB2 0.00 -0.02 0.22 -0.04 3.95 4.11 1usyA1 SER 166 HB3 -0.06 0.11 0.07 -0.04 3.93 4.00 1usyA1 HIS 167 H -0.03 0.19 -0.76 -0.55 8.41 7.26 1usyA1 HIS 167 HA -0.07 0.16 0.74 -0.75 4.63 4.71 1usyA1 HIS 167 HB2 -0.08 0.09 0.06 -0.04 3.26 3.29 1usyA1 HIS 167 HB3 -0.15 0.02 -0.05 -0.04 3.20 2.98 1usyA1 HIS 167 HD2 0.01 -0.02 -0.05 -0.04 6.97 6.86 1usyA1 HIS 167 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 1usyA1 MET 168 H -0.22 0.31 0.21 -0.55 8.47 8.22 1usyA1 MET 168 HA -0.15 0.12 0.65 -0.75 4.52 4.38 1usyA1 MET 168 HB2 -0.64 0.03 0.14 -0.04 2.15 1.64 1usyA1 MET 168 HB3 -0.27 -0.04 0.14 -0.04 2.03 1.82 1usyA1 MET 168 HG2 -0.09 0.03 0.02 -0.04 2.63 2.54 1usyA1 MET 168 HG3 -0.14 -0.01 0.07 -0.04 2.56 2.43 1usyA1 MET 168 HE3 0.08 -0.00 -0.00 -0.04 2.10 2.13 1usyA1 LYS 169 H -0.08 0.29 -0.05 -0.55 8.42 8.04 1usyA1 LYS 169 HA -0.04 0.17 0.77 -0.75 4.32 4.47 1usyA1 LYS 169 HB2 -0.04 0.19 0.13 -0.04 1.87 2.11 1usyA1 LYS 169 HB3 -0.03 -0.02 -0.11 -0.04 1.79 1.59 1usyA1 LYS 169 HG2 -0.02 -0.06 -0.03 -0.04 1.46 1.32 1usyA1 LYS 169 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 1usyA1 LYS 169 HD2 -0.04 0.08 -0.30 -0.04 1.69 1.39 1usyA1 LYS 169 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.54 1usyA1 LYS 169 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1usyA1 LYS 169 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1usyA1 LYS 170 H -0.05 0.07 -0.24 -0.55 8.42 7.64 1usyA1 LYS 170 HA -0.06 0.20 0.34 -0.75 4.32 4.04 1usyA1 LYS 170 HB2 -0.02 0.20 0.40 -0.04 1.87 2.40 1usyA1 LYS 170 HB3 -0.03 -0.08 0.20 -0.04 1.79 1.84 1usyA1 LYS 170 HG2 -0.01 0.01 -0.52 -0.04 1.46 0.90 1usyA1 LYS 170 HG3 -0.01 -0.04 -0.09 -0.04 1.46 1.29 1usyA1 LYS 170 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 1usyA1 LYS 170 HD3 -0.02 0.06 0.06 -0.04 1.68 1.74 1usyA1 LYS 170 HE2 0.04 0.09 -0.02 -0.04 2.99 3.06 1usyA1 LYS 170 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1usyA1 ILE 171 H -0.04 0.10 0.10 -0.55 8.25 7.86 1usyA1 ILE 171 HA -0.02 0.27 0.95 -0.75 4.18 4.62 1usyA1 ILE 171 HB -0.01 -0.09 -0.22 -0.04 1.89 1.53 1usyA1 ILE 171 HG12 -0.02 0.10 -0.18 -0.04 1.49 1.35 1usyA1 ILE 171 HG13 -0.02 -0.14 -0.39 -0.04 1.21 0.62 1usyA1 ILE 171 HG23 -0.00 0.02 0.00 -0.04 0.93 0.91 1usyA1 ILE 171 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1usyA1 ASP 172 H -0.01 0.24 0.08 -0.55 8.40 8.15 1usyA1 ASP 172 HA -0.02 0.05 0.68 -0.75 4.63 4.58 1usyA1 ASP 172 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 1usyA1 ASP 172 HB3 -0.00 0.00 0.10 -0.04 2.70 2.76 1usyA1 LEU 173 H -0.01 0.28 0.13 -0.55 8.37 8.22 1usyA1 LEU 173 HA 0.02 0.25 0.88 -0.75 4.35 4.74 1usyA1 LEU 173 HB2 0.01 0.02 0.09 -0.04 1.64 1.73 1usyA1 LEU 173 HB3 0.03 -0.10 -0.00 -0.04 1.64 1.53 1usyA1 LEU 173 HG 0.01 0.05 -0.22 -0.04 1.64 1.43 1usyA1 LEU 173 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 1usyA1 LEU 173 HD23 0.03 0.04 -0.03 -0.04 0.89 0.90 1usyA1 SER 174 H -0.00 0.14 0.08 -0.55 8.46 8.14 1usyA1 SER 174 HA 0.00 0.06 0.40 -0.75 4.49 4.20 1usyA1 SER 174 HB2 -0.01 0.07 0.06 -0.04 3.95 4.03 1usyA1 SER 174 HB3 -0.00 0.01 -0.25 -0.04 3.93 3.65 1usyA1 ARG 175 H 0.01 0.18 0.06 -0.55 8.46 8.16 1usyA1 ARG 175 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 1usyA1 ARG 175 HB2 0.01 0.11 0.13 -0.04 1.90 2.12 1usyA1 ARG 175 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 1usyA1 ARG 175 HG2 0.00 -0.01 0.07 -0.04 1.67 1.69 1usyA1 ARG 175 HG3 0.01 -0.05 0.07 -0.04 1.67 1.65 1usyA1 ARG 175 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1usyA1 ARG 175 HD3 0.01 0.07 0.02 -0.04 3.22 3.27 1usyA1 VAL 176 H 0.03 0.65 -0.10 -0.55 8.24 8.26 1usyA1 VAL 176 HA 0.04 0.08 0.51 -0.75 4.13 4.01 1usyA1 VAL 176 HB 0.04 0.09 0.07 -0.04 2.12 2.28 1usyA1 VAL 176 HG13 0.05 -0.03 -0.22 -0.04 0.97 0.73 1usyA1 VAL 176 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 1usyA1 GLU 177 H 0.03 0.17 -0.41 -0.55 8.60 7.85 1usyA1 GLU 177 HA 0.04 0.01 0.32 -0.75 4.29 3.91 1usyA1 GLU 177 HB2 0.02 0.19 0.07 -0.04 2.09 2.33 1usyA1 GLU 177 HB3 0.03 0.01 0.01 -0.04 1.99 2.00 1usyA1 GLU 177 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.23 1usyA1 GLU 177 HG3 0.02 -0.09 -0.20 -0.04 2.34 2.03 1usyA1 LYS 178 H 0.02 0.44 -0.13 -0.55 8.42 8.19 1usyA1 LYS 178 HA 0.02 0.02 0.35 -0.75 4.32 3.96 1usyA1 LYS 178 HB2 0.01 0.07 0.14 -0.04 1.87 2.06 1usyA1 LYS 178 HB3 0.01 0.03 -0.05 -0.04 1.79 1.73 1usyA1 LYS 178 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 1usyA1 LYS 178 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1usyA1 LYS 178 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.54 1usyA1 LYS 178 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 1usyA1 LYS 178 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 1usyA1 LYS 178 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1usyA1 ILE 179 H 0.02 0.37 -0.36 -0.55 8.25 7.73 1usyA1 ILE 179 HA 0.01 0.01 0.32 -0.75 4.18 3.77 1usyA1 ILE 179 HB 0.02 0.15 0.18 -0.04 1.89 2.20 1usyA1 ILE 179 HG12 -0.03 -0.05 -0.00 -0.04 1.49 1.37 1usyA1 ILE 179 HG13 -0.01 -0.04 -0.01 -0.04 1.21 1.11 1usyA1 ILE 179 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.72 1usyA1 ILE 179 HD13 -0.04 0.03 -0.00 -0.04 0.88 0.82 1usyA1 ILE 180 H 0.04 0.45 -0.07 -0.55 8.25 8.12 1usyA1 ILE 180 HA 0.03 0.02 0.53 -0.75 4.18 4.00 1usyA1 ILE 180 HB 0.04 0.06 0.12 -0.04 1.89 2.06 1usyA1 ILE 180 HG12 0.04 0.02 0.05 -0.04 1.49 1.56 1usyA1 ILE 180 HG13 0.05 0.12 0.07 -0.04 1.21 1.40 1usyA1 ILE 180 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1usyA1 ILE 180 HD13 0.05 -0.05 -0.24 -0.04 0.88 0.59 1usyA1 GLU 181 H 0.04 0.69 -0.07 -0.55 8.60 8.72 1usyA1 GLU 181 HA 0.09 0.01 0.38 -0.75 4.29 4.01 1usyA1 GLU 181 HB2 0.06 0.11 0.17 -0.04 2.09 2.39 1usyA1 GLU 181 HB3 0.12 -0.02 -0.00 -0.04 1.99 2.04 1usyA1 GLU 181 HG2 0.15 -0.01 0.03 -0.04 2.34 2.46 1usyA1 GLU 181 HG3 0.08 -0.04 0.03 -0.04 2.34 2.37 1usyA1 ASP 182 H 0.03 0.87 -0.02 -0.55 8.40 8.74 1usyA1 ASP 182 HA 0.02 -0.08 0.51 -0.75 4.63 4.33 1usyA1 ASP 182 HB2 0.01 0.12 0.16 -0.04 2.71 2.96 1usyA1 ASP 182 HB3 0.00 0.04 -0.02 -0.04 2.70 2.68 1usyA1 SER 183 H 0.00 0.46 -0.25 -0.55 8.46 8.12 1usyA1 SER 183 HA -0.00 0.12 0.39 -0.75 4.49 4.24 1usyA1 SER 183 HB2 0.00 -0.10 0.17 -0.04 3.95 3.99 1usyA1 SER 183 HB3 0.01 -0.02 0.18 -0.04 3.93 4.06 1usyA1 ILE 184 H -0.09 0.25 -0.51 -0.55 8.25 7.36 1usyA1 ILE 184 HA -0.19 0.15 0.86 -0.75 4.18 4.24 1usyA1 ILE 184 HB -0.60 0.09 0.13 -0.04 1.89 1.48 1usyA1 ILE 184 HG12 -0.16 -0.03 -0.01 -0.04 1.49 1.25 1usyA1 ILE 184 HG13 -0.11 0.02 -0.11 -0.04 1.21 0.96 1usyA1 ILE 184 HG23 -0.59 -0.02 -0.01 -0.04 0.93 0.27 1usyA1 ILE 184 HD13 -0.07 -0.04 -0.01 -0.04 0.88 0.72 1usyA1 TYR 185 H -0.03 0.43 0.21 -0.55 8.29 8.35 1usyA1 TYR 185 HA -0.02 0.21 0.92 -0.75 4.56 4.91 1usyA1 TYR 185 HB2 -0.05 0.03 0.06 -0.04 3.06 3.06 1usyA1 TYR 185 HB3 -0.05 -0.04 0.08 -0.04 2.98 2.93 1usyA1 TYR 185 HD2 -0.02 0.04 0.04 -0.04 7.15 7.18 1usyA1 TYR 185 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.77 1usyA1 ARG 186 H 0.00 0.70 0.19 -0.55 8.46 8.80 1usyA1 ARG 186 HA -0.16 0.12 0.88 -0.75 4.34 4.42 1usyA1 ARG 186 HB2 -0.13 -0.03 0.19 -0.04 1.90 1.89 1usyA1 ARG 186 HB3 -0.59 -0.02 0.15 -0.04 1.80 1.29 1usyA1 ARG 186 HG2 -0.37 0.11 -0.15 -0.04 1.67 1.22 1usyA1 ARG 186 HG3 -0.07 -0.08 -0.31 -0.04 1.67 1.16 1usyA1 ARG 186 HD2 -0.14 -0.00 -0.05 -0.04 3.22 2.99 1usyA1 ARG 186 HD3 -0.11 -0.03 -0.04 -0.04 3.22 3.00 1usyA1 ARG 187 H 0.05 0.16 -0.13 -0.55 8.46 7.99 1usyA1 ARG 187 HA 0.05 0.26 0.51 -0.75 4.34 4.40 1usyA1 ARG 187 HB2 0.03 -0.02 -0.06 -0.04 1.90 1.81 1usyA1 ARG 187 HB3 0.02 -0.04 0.08 -0.04 1.80 1.82 1usyA1 ARG 187 HG2 -0.01 0.03 -0.23 -0.04 1.67 1.41 1usyA1 ARG 187 HG3 -0.01 -0.00 -0.24 -0.04 1.67 1.37 1usyA1 ARG 187 HD2 -0.05 0.57 -0.00 -0.04 3.22 3.69 1usyA1 ARG 187 HD3 -0.05 -0.00 -0.05 -0.04 3.22 3.07 1usyA1 SER 188 H 0.18 0.02 -0.12 -0.55 8.46 7.99 1usyA1 SER 188 HA 0.06 0.24 0.53 -0.75 4.49 4.56 1usyA1 SER 188 HB2 0.10 0.06 0.11 -0.04 3.95 4.19 1usyA1 SER 188 HB3 0.13 -0.05 0.07 -0.04 3.93 4.04 1usyA1 PRO 189 HA 0.04 0.08 0.35 -0.51 4.44 4.40 1usyA1 PRO 189 HB2 0.01 0.02 -0.01 -0.04 2.28 2.25 1usyA1 PRO 189 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 1usyA1 PRO 189 HG2 0.03 0.07 0.04 -0.04 2.03 2.12 1usyA1 PRO 189 HG3 0.04 0.04 -0.03 -0.04 2.03 2.04 1usyA1 PRO 189 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1usyA1 PRO 189 HD3 0.04 0.35 0.36 -0.04 3.65 4.35 1usyA1 GLU 190 H -0.07 0.13 -0.36 -0.55 8.60 7.75 1usyA1 GLU 190 HA -0.06 0.06 0.39 -0.75 4.29 3.93 1usyA1 GLU 190 HB2 -0.34 0.04 -0.09 -0.04 2.09 1.66 1usyA1 GLU 190 HB3 -0.12 0.02 0.08 -0.04 1.99 1.93 1usyA1 GLU 190 HG2 -0.07 0.03 0.01 -0.04 2.34 2.28 1usyA1 GLU 190 HG3 -0.10 -0.07 -0.00 -0.04 2.34 2.13 1usyA1 HIS 191 H -0.03 0.54 -0.43 -0.55 8.41 7.95 1usyA1 HIS 191 HA 0.01 0.10 0.60 -0.75 4.63 4.58 1usyA1 HIS 191 HB2 0.02 0.27 0.01 -0.04 3.26 3.52 1usyA1 HIS 191 HB3 0.02 -0.07 0.13 -0.04 3.20 3.24 1usyA1 HIS 191 HD2 0.02 0.10 -0.09 -0.04 6.97 6.95 1usyA1 HIS 191 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 1usyA1 LEU 192 H 0.03 0.42 -0.42 -0.55 8.37 7.85 1usyA1 LEU 192 HA 0.04 0.06 0.31 -0.75 4.35 4.01 1usyA1 LEU 192 HB2 0.02 0.10 0.09 -0.04 1.64 1.81 1usyA1 LEU 192 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 1usyA1 LEU 192 HG 0.05 0.03 -0.04 -0.04 1.64 1.64 1usyA1 LEU 192 HD13 0.03 0.02 -0.08 -0.04 0.93 0.87 1usyA1 LEU 192 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.80 1usyA1 LYS 193 H 0.02 0.20 -0.16 -0.55 8.42 7.93 1usyA1 LYS 193 HA 0.01 0.12 0.54 -0.75 4.32 4.23 1usyA1 LYS 193 HB2 0.01 0.05 0.05 -0.04 1.87 1.94 1usyA1 LYS 193 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 1usyA1 LYS 193 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.32 1usyA1 LYS 193 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1usyA1 LYS 193 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1usyA1 LYS 193 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1usyA1 LYS 193 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1usyA1 LYS 193 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1usyA1 THR 194 H 0.05 0.14 -0.47 -0.55 8.28 7.46 1usyA1 THR 194 HA 0.02 0.16 0.70 -0.75 4.39 4.51 1usyA1 THR 194 HB 0.04 -0.04 0.04 -0.04 4.32 4.31 1usyA1 THR 194 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.15 1usyA1 MET 195 H 0.03 0.15 -0.17 -0.55 8.47 7.94 1usyA1 MET 195 HA 0.01 -0.01 0.55 -0.75 4.52 4.31 1usyA1 MET 195 HB2 0.01 0.09 0.10 -0.04 2.15 2.31 1usyA1 MET 195 HB3 -0.00 -0.07 -0.08 -0.04 2.03 1.84 1usyA1 MET 195 HG2 0.02 -0.05 -0.01 -0.04 2.63 2.55 1usyA1 MET 195 HG3 0.05 0.34 0.00 -0.04 2.56 2.91 1usyA1 MET 195 HE3 0.07 0.01 -0.14 -0.04 2.10 2.00 1usyA1 ASP 196 H -0.00 0.10 0.07 -0.55 8.40 8.02 1usyA1 ASP 196 HA -0.01 0.16 0.57 -0.75 4.63 4.59 1usyA1 ASP 196 HB2 -0.00 0.06 0.06 -0.04 2.71 2.78 1usyA1 ASP 196 HB3 -0.01 -0.05 0.17 -0.04 2.70 2.78 1usyA1 LEU 197 H -0.02 0.44 0.00 -0.55 8.37 8.24 1usyA1 LEU 197 HA -0.05 0.17 0.72 -0.75 4.35 4.43 1usyA1 LEU 197 HB2 -0.03 0.10 -0.10 -0.04 1.64 1.57 1usyA1 LEU 197 HB3 -0.07 -0.05 -0.13 -0.04 1.64 1.36 1usyA1 LEU 197 HG -0.02 -0.03 -0.37 -0.04 1.64 1.18 1usyA1 LEU 197 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1usyA1 LEU 197 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 1usyA1 PRO 198 HA -0.03 0.11 0.61 -0.51 4.44 4.61 1usyA1 PRO 198 HB2 -0.09 -0.22 0.08 -0.04 2.28 2.00 1usyA1 PRO 198 HB3 -0.04 0.09 0.12 -0.04 2.02 2.14 1usyA1 PRO 198 HG2 -0.07 0.09 0.04 -0.04 2.03 2.05 1usyA1 PRO 198 HG3 -0.04 0.10 0.10 -0.04 2.03 2.15 1usyA1 PRO 198 HD2 -0.09 0.03 0.17 -0.04 3.68 3.75 1usyA1 PRO 198 HD3 -0.06 0.27 0.18 -0.04 3.65 4.00 1usyA1 LEU 199 H -0.03 0.20 0.18 -0.55 8.37 8.19 1usyA1 LEU 199 HA -0.03 0.14 0.26 -0.75 4.35 3.97 1usyA1 LEU 199 HB2 -0.02 -0.03 0.14 -0.04 1.64 1.70 1usyA1 LEU 199 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 1usyA1 LEU 199 HG -0.01 0.02 0.10 -0.04 1.64 1.70 1usyA1 LEU 199 HD13 -0.01 0.01 0.02 -0.04 0.93 0.92 1usyA1 LEU 199 HD23 -0.01 0.03 0.03 -0.04 0.89 0.91 1usyA1 SER 200 H -0.04 0.08 -0.28 -0.55 8.46 7.67 1usyA1 SER 200 HA -0.02 0.13 0.56 -0.75 4.49 4.41 1usyA1 SER 200 HB2 -0.03 0.02 -0.06 -0.04 3.95 3.83 1usyA1 SER 200 HB3 -0.01 0.07 0.05 -0.04 3.93 4.01 1usyA1 VAL 201 H -0.14 0.14 -0.15 -0.55 8.24 7.54 1usyA1 VAL 201 HA -0.54 -0.01 0.34 -0.75 4.13 3.17 1usyA1 VAL 201 HB -0.20 0.19 0.06 -0.04 2.12 2.13 1usyA1 VAL 201 HG13 -0.30 0.00 -0.14 -0.04 0.97 0.48 1usyA1 VAL 201 HG23 -0.51 -0.03 -0.11 -0.04 0.95 0.26 1usyA1 ARG 202 H -0.08 0.42 -0.41 -0.55 8.46 7.85 1usyA1 ARG 202 HA -0.02 0.05 0.41 -0.75 4.34 4.02 1usyA1 ARG 202 HB2 -0.03 0.04 -0.09 -0.04 1.90 1.78 1usyA1 ARG 202 HB3 -0.02 0.07 0.01 -0.04 1.80 1.81 1usyA1 ARG 202 HG2 -0.00 -0.14 -0.08 -0.04 1.67 1.41 1usyA1 ARG 202 HG3 -0.01 0.13 0.00 -0.04 1.67 1.75 1usyA1 ARG 202 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.06 1usyA1 ARG 202 HD3 0.00 -0.08 -0.15 -0.04 3.22 2.95 1usyA1 GLU 203 H -0.02 0.53 -0.08 -0.55 8.60 8.49 1usyA1 GLU 203 HA 0.01 0.03 0.47 -0.75 4.29 4.04 1usyA1 GLU 203 HB2 -0.00 0.11 0.19 -0.04 2.09 2.34 1usyA1 GLU 203 HB3 0.00 0.07 0.18 -0.04 1.99 2.21 1usyA1 GLU 203 HG2 0.01 -0.05 -0.14 -0.04 2.34 2.12 1usyA1 GLU 203 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 1usyA1 ASP 204 H 0.02 0.48 -0.23 -0.55 8.40 8.13 1usyA1 ASP 204 HA 0.05 0.03 0.44 -0.75 4.63 4.39 1usyA1 ASP 204 HB2 0.20 0.09 0.09 -0.04 2.71 3.05 1usyA1 ASP 204 HB3 0.14 -0.05 0.01 -0.04 2.70 2.76 1usyA1 LEU 205 H 0.05 0.44 -0.17 -0.55 8.37 8.14 1usyA1 LEU 205 HA 0.08 0.03 0.43 -0.75 4.35 4.13 1usyA1 LEU 205 HB2 0.03 0.10 0.16 -0.04 1.64 1.89 1usyA1 LEU 205 HB3 0.05 0.00 -0.02 -0.04 1.64 1.63 1usyA1 LEU 205 HG 0.13 -0.02 -0.04 -0.04 1.64 1.67 1usyA1 LEU 205 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1usyA1 LEU 205 HD23 0.09 -0.02 -0.19 -0.04 0.89 0.73 1usyA1 LEU 206 H 0.03 0.77 -0.03 -0.55 8.37 8.59 1usyA1 LEU 206 HA 0.03 0.01 0.30 -0.75 4.35 3.93 1usyA1 LEU 206 HB2 0.02 0.10 0.18 -0.04 1.64 1.89 1usyA1 LEU 206 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.53 1usyA1 LEU 206 HG 0.01 -0.01 0.01 -0.04 1.64 1.62 1usyA1 LEU 206 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.68 1usyA1 LEU 206 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1usyA1 SER 207 H 0.03 0.36 -0.46 -0.55 8.46 7.84 1usyA1 SER 207 HA 0.04 0.03 0.26 -0.75 4.49 4.07 1usyA1 SER 207 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1usyA1 SER 207 HB3 0.02 0.13 0.15 -0.04 3.93 4.19 1usyA1 ALA 208 H 0.05 0.52 -0.09 -0.55 8.40 8.34 1usyA1 ALA 208 HA 0.09 -0.02 0.41 -0.75 4.34 4.07 1usyA1 ALA 208 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 1usyA1 SER 209 H 0.07 0.65 -0.10 -0.55 8.46 8.53 1usyA1 SER 209 HA 0.07 0.01 0.35 -0.75 4.49 4.17 1usyA1 SER 209 HB2 0.04 0.01 0.09 -0.04 3.95 4.05 1usyA1 SER 209 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 1usyA1 SER 210 H 0.05 0.55 -0.02 -0.55 8.46 8.49 1usyA1 SER 210 HA 0.02 -0.01 0.37 -0.75 4.49 4.12 1usyA1 SER 210 HB2 0.07 0.05 0.14 -0.04 3.95 4.17 1usyA1 SER 210 HB3 0.04 -0.04 -0.01 -0.04 3.93 3.88 1usyA1 PHE 211 H 0.20 0.55 -0.16 -0.55 8.34 8.37 1usyA1 PHE 211 HA -0.02 -0.03 0.28 -0.75 4.62 4.10 1usyA1 PHE 211 HB2 -0.01 -0.06 0.09 -0.04 3.15 3.13 1usyA1 PHE 211 HB3 0.00 0.12 0.17 -0.04 3.06 3.31 1usyA1 PHE 211 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 1usyA1 PHE 211 HE2 0.01 -0.00 -0.07 -0.04 7.38 7.27 1usyA1 PHE 211 HZ -0.00 0.02 -0.07 -0.04 7.32 7.23 1usyA1 LEU 212 H 0.16 0.60 -0.15 -0.55 8.37 8.42 1usyA1 LEU 212 HA -0.03 -0.01 0.33 -0.75 4.35 3.88 1usyA1 LEU 212 HB2 0.08 0.13 0.19 -0.04 1.64 2.00 1usyA1 LEU 212 HB3 0.08 -0.03 -0.02 -0.04 1.64 1.63 1usyA1 LEU 212 HG 0.26 0.02 0.00 -0.04 1.64 1.88 1usyA1 LEU 212 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.76 1usyA1 LEU 212 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.82 1usyA1 GLN 213 H 0.01 0.69 -0.04 -0.55 8.47 8.58 1usyA1 GLN 213 HA 0.01 0.12 0.19 -0.75 4.36 3.93 1usyA1 GLN 213 HB2 0.02 0.13 0.03 -0.04 2.15 2.28 1usyA1 GLN 213 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.93 1usyA1 GLN 213 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.34 1usyA1 GLN 213 HG3 0.01 0.09 0.09 -0.04 2.39 2.53 1usyA1 GLN 213 HE21 0.01 -0.12 -0.01 -0.04 6.97 6.80 1usyA1 GLN 213 HE22 0.01 0.02 -0.09 -0.04 7.69 7.58 1usyA1 GLU 214 H -0.07 0.71 -0.00 -0.55 8.60 8.69 1usyA1 GLU 214 HA -0.08 0.03 0.59 -0.75 4.29 4.07 1usyA1 GLU 214 HB2 -0.09 0.15 0.07 -0.04 2.09 2.18 1usyA1 GLU 214 HB3 -0.12 -0.03 -0.07 -0.04 1.99 1.73 1usyA1 GLU 214 HG2 -0.05 -0.01 0.04 -0.04 2.34 2.27 1usyA1 GLU 214 HG3 -0.03 -0.04 -0.00 -0.04 2.34 2.23 1usyA1 LYS 215 H -0.34 0.48 -0.23 -0.55 8.42 7.77 1usyA1 LYS 215 HA -0.41 0.06 0.60 -0.75 4.32 3.82 1usyA1 LYS 215 HB2 -0.92 0.26 0.15 -0.04 1.87 1.32 1usyA1 LYS 215 HB3 -1.25 -0.07 0.04 -0.04 1.79 0.48 1usyA1 LYS 215 HG2 -0.41 -0.02 0.03 -0.04 1.46 1.02 1usyA1 LYS 215 HG3 -0.43 -0.04 -0.04 -0.04 1.46 0.91 1usyA1 LYS 215 HD2 -0.18 -0.06 -0.02 -0.04 1.69 1.38 1usyA1 LYS 215 HD3 -0.86 -0.00 -0.02 -0.04 1.68 0.75 1usyA1 LYS 215 HE2 -0.21 -0.02 -0.01 -0.04 2.99 2.71 1usyA1 LYS 215 HE3 -0.54 0.04 0.02 -0.04 2.99 2.47 1usyA1 PHE 216 H -0.12 0.49 -0.25 -0.55 8.34 7.91 1usyA1 PHE 216 HA -0.09 0.14 1.01 -0.75 4.62 4.92 1usyA1 PHE 216 HB2 -0.11 0.10 0.11 -0.04 3.15 3.21 1usyA1 PHE 216 HB3 -0.08 -0.16 0.04 -0.04 3.06 2.83 1usyA1 PHE 216 HD2 -0.15 -0.01 -0.00 -0.04 7.28 7.08 1usyA1 PHE 216 HE2 -0.14 -0.05 -0.05 -0.04 7.38 7.10 1usyA1 PHE 216 HZ -0.11 0.10 0.03 -0.04 7.32 7.30 1usyA1 PRO 217 HA 0.00 0.21 0.45 -0.51 4.44 4.59 1usyA1 PRO 217 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.22 1usyA1 PRO 217 HB3 -0.03 0.05 0.08 -0.04 2.02 2.09 1usyA1 PRO 217 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.01 1usyA1 PRO 217 HG3 -0.05 0.07 0.02 -0.04 2.03 2.03 1usyA1 PRO 217 HD2 0.03 -0.01 0.19 -0.04 3.68 3.85 1usyA1 PRO 217 HD3 -0.09 0.34 -0.15 -0.04 3.65 3.70 1usyA1 THR 218 H 0.06 0.09 -0.07 -0.55 8.28 7.80 1usyA1 THR 218 HA 0.02 0.13 0.60 -0.75 4.39 4.39 1usyA1 THR 218 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 1usyA1 THR 218 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 1usyA1 VAL 219 H 0.06 0.10 -0.37 -0.55 8.24 7.48 1usyA1 VAL 219 HA 0.01 0.18 0.90 -0.75 4.13 4.46 1usyA1 VAL 219 HB -0.04 0.03 -0.00 -0.04 2.12 2.07 1usyA1 VAL 219 HG13 -0.09 -0.03 -0.06 -0.04 0.97 0.75 1usyA1 VAL 219 HG23 -0.00 0.02 -0.22 -0.04 0.95 0.70 1usyA1 SER 220 H 0.01 0.62 0.32 -0.55 8.46 8.88 1usyA1 SER 220 HA 0.02 0.15 0.81 -0.75 4.49 4.72 1usyA1 SER 220 HB2 0.02 0.05 0.01 -0.04 3.95 3.98 1usyA1 SER 220 HB3 0.02 -0.07 0.19 -0.04 3.93 4.03 1usyA1 VAL 221 H 0.02 0.24 0.14 -0.55 8.24 8.09 1usyA1 VAL 221 HA 0.03 0.17 0.72 -0.75 4.13 4.30 1usyA1 VAL 221 HB 0.03 -0.04 0.18 -0.04 2.12 2.25 1usyA1 VAL 221 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1usyA1 VAL 221 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 1usyA1 GLU 222 H 0.05 0.75 0.46 -0.55 8.60 9.32 1usyA1 GLU 222 HA 0.04 0.26 1.01 -0.75 4.29 4.86 1usyA1 GLU 222 HB2 0.04 -0.06 -0.07 -0.04 2.09 1.96 1usyA1 GLU 222 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 1usyA1 GLU 222 HG2 0.03 0.01 -0.26 -0.04 2.34 2.07 1usyA1 GLU 222 HG3 0.03 -0.07 -0.91 -0.04 2.34 1.35 1usyA1 ILE 223 H 0.05 0.72 0.33 -0.55 8.25 8.81 1usyA1 ILE 223 HA 0.06 0.27 1.31 -0.75 4.18 5.06 1usyA1 ILE 223 HB 0.05 -0.02 0.05 -0.04 1.89 1.94 1usyA1 ILE 223 HG12 0.06 -0.01 -0.11 -0.04 1.49 1.38 1usyA1 ILE 223 HG13 0.05 0.04 -0.02 -0.04 1.21 1.24 1usyA1 ILE 223 HG23 0.05 0.03 -0.15 -0.04 0.93 0.82 1usyA1 ILE 223 HD13 0.03 -0.03 -0.21 -0.04 0.88 0.63 1usyA1 ASP 224 H 0.06 0.79 0.23 -0.55 8.40 8.92 1usyA1 ASP 224 HA 0.03 0.10 0.81 -0.75 4.63 4.81 1usyA1 ASP 224 HB2 0.04 0.07 -0.16 -0.04 2.71 2.62 1usyA1 ASP 224 HB3 0.06 -0.00 0.03 -0.04 2.70 2.75 1usyA1 LEU 225 H 0.03 0.20 0.06 -0.55 8.37 8.11 1usyA1 LEU 225 HA 0.04 0.06 0.66 -0.75 4.35 4.36 1usyA1 LEU 225 HB2 -0.00 0.04 0.07 -0.04 1.64 1.71 1usyA1 LEU 225 HB3 -0.07 -0.03 0.08 -0.04 1.64 1.58 1usyA1 LEU 225 HG -0.09 -0.06 0.03 -0.04 1.64 1.48 1usyA1 LEU 225 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1usyA1 LEU 225 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 1usyA1 THR 226 H 0.07 0.03 -0.31 -0.55 8.28 7.52 1usyA1 THR 226 HA 0.20 0.06 0.55 -0.75 4.39 4.45 1usyA1 THR 226 HB 0.08 0.01 0.08 -0.04 4.32 4.45 1usyA1 THR 226 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.16 1usyA1 LEU 227 H 0.08 0.06 0.09 -0.55 8.37 8.05 1usyA1 LEU 227 HA 0.05 0.02 0.34 -0.75 4.35 4.01 1usyA1 LEU 227 HB2 0.11 0.74 0.65 -0.04 1.64 3.10 1usyA1 LEU 227 HB3 0.07 -0.15 0.23 -0.04 1.64 1.75 1usyA1 LEU 227 HG 0.05 -0.04 -0.01 -0.04 1.64 1.60 1usyA1 LEU 227 HD13 0.07 0.01 -0.30 -0.04 0.93 0.67 1usyA1 LEU 227 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.83 1usyA1 ALA 228 H -0.01 0.03 0.10 -0.55 8.40 7.97 1usyA1 ALA 228 HA -0.70 0.13 0.39 -0.75 4.34 3.40 1usyA1 ALA 228 HB3 -0.22 0.03 0.10 -0.04 1.41 1.28 1usyA1 ARG 229 H -0.04 0.03 -0.25 -0.55 8.46 7.65 1usyA1 ARG 229 HA -0.03 0.07 0.35 -0.75 4.34 3.99 1usyA1 ARG 229 HB2 0.00 -0.05 0.05 -0.04 1.90 1.86 1usyA1 ARG 229 HB3 0.02 0.06 -0.08 -0.04 1.80 1.76 1usyA1 ARG 229 HG2 0.01 0.03 -0.05 -0.04 1.67 1.62 1usyA1 ARG 229 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.65 1usyA1 ARG 229 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 1usyA1 ARG 229 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1usyA1 THR 230 H 0.03 0.34 -0.31 -0.55 8.28 7.79 1usyA1 THR 230 HA 0.15 0.04 0.35 -0.75 4.39 4.18 1usyA1 THR 230 HB 0.27 -0.08 0.10 -0.04 4.32 4.56 1usyA1 THR 230 HG23 0.05 -0.01 -0.00 -0.04 1.22 1.21 1usyA1 ILE 231 H -0.03 0.52 -0.69 -0.55 8.25 7.50 1usyA1 ILE 231 HA 0.06 0.01 0.18 -0.75 4.18 3.68 1usyA1 ILE 231 HB -0.24 0.14 0.19 -0.04 1.89 1.94 1usyA1 ILE 231 HG12 0.01 0.02 0.16 -0.04 1.49 1.64 1usyA1 ILE 231 HG13 0.00 -0.04 0.12 -0.04 1.21 1.25 1usyA1 ILE 231 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.70 1usyA1 ILE 231 HD13 -0.11 -0.03 -0.00 -0.04 0.88 0.70 1usyA1 GLU 232 H 0.01 0.16 -0.37 -0.55 8.60 7.86 1usyA1 GLU 232 HA 0.02 0.26 0.79 -0.75 4.29 4.60 1usyA1 GLU 232 HB2 -0.01 -0.06 -0.13 -0.04 2.09 1.85 1usyA1 GLU 232 HB3 -0.01 -0.00 0.15 -0.04 1.99 2.09 1usyA1 GLU 232 HG2 0.00 -0.02 0.07 -0.04 2.34 2.35 1usyA1 GLU 232 HG3 0.01 0.13 0.16 -0.04 2.34 2.60 1usyA1 GLU 233 H 0.02 0.20 -0.01 -0.55 8.60 8.26 1usyA1 GLU 233 HA -0.17 0.15 0.63 -0.75 4.29 4.15 1usyA1 GLU 233 HB2 -0.42 0.01 -0.03 -0.04 2.09 1.60 1usyA1 GLU 233 HB3 -0.26 -0.02 0.07 -0.04 1.99 1.74 1usyA1 GLU 233 HG2 -0.04 0.07 -0.23 -0.04 2.34 2.09 1usyA1 GLU 233 HG3 0.03 -0.10 -0.07 -0.04 2.34 2.16 1usyA1 TYR 234 H 0.11 0.31 0.20 -0.55 8.29 8.36 1usyA1 TYR 234 HA 0.11 0.18 0.97 -0.75 4.56 5.07 1usyA1 TYR 234 HB2 0.04 0.03 -0.01 -0.04 3.06 3.08 1usyA1 TYR 234 HB3 0.04 0.06 -0.05 -0.04 2.98 2.99 1usyA1 TYR 234 HD2 0.08 0.06 -0.24 -0.04 7.15 7.00 1usyA1 TYR 234 HE2 0.03 -0.02 -0.17 -0.04 6.85 6.64 1usyA1 CYS 235 H 0.22 0.77 0.22 -0.55 8.50 9.16 1usyA1 CYS 235 HA 0.11 0.11 0.78 -0.75 4.58 4.82 1usyA1 CYS 235 HB2 0.09 0.07 -0.21 -0.04 2.97 2.87 1usyA1 CYS 235 HB3 0.08 -0.05 -0.01 -0.04 2.97 2.95 1usyA1 GLY 236 H -0.01 0.18 0.11 -0.55 8.43 8.16 1usyA1 GLY 236 HA2 -0.27 -0.03 0.32 -0.51 4.01 3.52 1usyA1 GLY 236 HA3 -0.12 0.20 0.81 -0.51 4.01 4.39 1usyA1 LEU 237 H -0.21 0.15 0.23 -0.55 8.37 8.00 1usyA1 LEU 237 HA -0.28 0.18 1.28 -0.75 4.35 4.78 1usyA1 LEU 237 HB2 0.01 0.29 0.30 -0.04 1.64 2.20 1usyA1 LEU 237 HB3 -0.05 -0.10 0.12 -0.04 1.64 1.57 1usyA1 LEU 237 HG -0.03 -0.12 0.13 -0.04 1.64 1.58 1usyA1 LEU 237 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.77 1usyA1 LEU 237 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1usyA1 ILE 238 H -0.04 0.45 0.30 -0.55 8.25 8.41 1usyA1 ILE 238 HA -0.22 0.22 1.04 -0.75 4.18 4.47 1usyA1 ILE 238 HB -0.37 0.10 0.14 -0.04 1.89 1.73 1usyA1 ILE 238 HG12 -0.01 -0.11 -0.23 -0.04 1.49 1.10 1usyA1 ILE 238 HG13 -0.01 -0.12 -0.12 -0.04 1.21 0.91 1usyA1 ILE 238 HG23 -0.25 -0.00 -0.18 -0.04 0.93 0.46 1usyA1 ILE 238 HD13 -0.01 0.04 -0.10 -0.04 0.88 0.78 1usyA1 PHE 239 H -0.43 0.61 0.43 -0.55 8.34 8.40 1usyA1 PHE 239 HA -0.03 0.39 0.85 -0.75 4.62 5.08 1usyA1 PHE 239 HB2 -0.03 0.06 0.01 -0.04 3.15 3.14 1usyA1 PHE 239 HB3 -0.03 0.01 -0.24 -0.04 3.06 2.75 1usyA1 PHE 239 HD2 -0.06 0.02 -0.39 -0.04 7.28 6.80 1usyA1 PHE 239 HE2 -0.05 0.05 -0.21 -0.04 7.38 7.13 1usyA1 PHE 239 HZ -0.03 -0.02 -0.17 -0.04 7.32 7.05 1usyA1 THR 240 H 0.14 0.67 0.38 -0.55 8.28 8.92 1usyA1 THR 240 HA -0.12 0.18 0.86 -0.75 4.39 4.55 1usyA1 THR 240 HB -0.01 -0.02 0.09 -0.04 4.32 4.33 1usyA1 THR 240 HG23 -0.31 0.01 0.11 -0.04 1.22 0.99 1usyA1 ILE 241 H -0.13 0.60 0.35 -0.55 8.25 8.52 1usyA1 ILE 241 HA -0.02 0.46 1.27 -0.75 4.18 5.14 1usyA1 ILE 241 HB -0.08 -0.15 0.09 -0.04 1.89 1.71 1usyA1 ILE 241 HG12 0.02 0.07 -0.13 -0.04 1.49 1.41 1usyA1 ILE 241 HG13 0.16 -0.12 -0.26 -0.04 1.21 0.95 1usyA1 ILE 241 HG23 -0.06 0.05 -0.13 -0.04 0.93 0.75 1usyA1 ILE 241 HD13 -0.10 0.02 -0.18 -0.04 0.88 0.58 1usyA1 TYR 242 H 0.13 0.63 0.41 -0.55 8.29 8.91 1usyA1 TYR 242 HA -0.07 0.15 1.15 -0.75 4.56 5.04 1usyA1 TYR 242 HB2 -0.02 -0.04 0.06 -0.04 3.06 3.01 1usyA1 TYR 242 HB3 -0.03 0.10 -0.06 -0.04 2.98 2.95 1usyA1 TYR 242 HD2 -0.01 0.05 -0.15 -0.04 7.15 7.00 1usyA1 TYR 242 HE2 0.00 0.00 -0.09 -0.04 6.85 6.72 1usyA1 ASP 243 H -0.02 0.67 0.26 -0.55 8.40 8.76 1usyA1 ASP 243 HA -0.01 0.25 0.87 -0.75 4.63 4.99 1usyA1 ASP 243 HB2 -0.33 0.06 -0.05 -0.04 2.71 2.35 1usyA1 ASP 243 HB3 -0.23 -0.03 0.08 -0.04 2.70 2.49 1usyA1 THR 244 H 0.03 0.58 0.03 -0.55 8.28 8.38 1usyA1 THR 244 HA 0.02 0.04 0.49 -0.75 4.39 4.19 1usyA1 THR 244 HB 0.01 -0.04 0.08 -0.04 4.32 4.34 1usyA1 THR 244 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 1usyA1 SER 245 H 0.04 -0.08 -0.14 -0.55 8.46 7.74 1usyA1 SER 245 HA 0.04 0.07 0.37 -0.75 4.49 4.22 1usyA1 SER 245 HB2 0.06 0.04 0.21 -0.04 3.95 4.21 1usyA1 SER 245 HB3 0.08 -0.18 0.25 -0.04 3.93 4.04 1usyA1 SER 246 H 0.08 -0.06 0.06 -0.55 8.46 8.00 1usyA1 SER 246 HA 0.04 0.12 0.66 -0.75 4.49 4.56 1usyA1 SER 246 HB2 0.05 -0.04 0.08 -0.04 3.95 4.00 1usyA1 SER 246 HB3 0.08 0.00 0.14 -0.04 3.93 4.12 1usyA1 SER 247 H 0.03 0.08 -0.08 -0.55 8.46 7.94 1usyA1 SER 247 HA 0.02 0.41 0.93 -0.75 4.49 5.10 1usyA1 SER 247 HB2 0.02 0.03 -0.08 -0.04 3.95 3.87 1usyA1 SER 247 HB3 0.02 -0.08 0.21 -0.04 3.93 4.04 1usyA1 ARG 248 H 0.01 0.42 -0.08 -0.55 8.46 8.25 1usyA1 ARG 248 HA 0.05 0.18 0.91 -0.75 4.34 4.72 1usyA1 ARG 248 HB2 0.01 -0.11 -0.23 -0.04 1.90 1.53 1usyA1 ARG 248 HB3 -0.04 0.05 -0.19 -0.04 1.80 1.57 1usyA1 ARG 248 HG2 0.02 -0.02 -0.00 -0.04 1.67 1.62 1usyA1 ARG 248 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 1usyA1 ARG 248 HD2 0.02 -1.13 0.36 -0.04 3.22 2.43 1usyA1 ARG 248 HD3 0.01 0.08 0.15 -0.04 3.22 3.42 1usyA1 LEU 249 H 0.02 0.16 0.18 -0.55 8.37 8.19 1usyA1 LEU 249 HA -0.25 0.13 0.69 -0.75 4.35 4.17 1usyA1 LEU 249 HB2 0.03 0.00 0.12 -0.04 1.64 1.75 1usyA1 LEU 249 HB3 -0.05 -0.01 0.18 -0.04 1.64 1.71 1usyA1 LEU 249 HG -0.38 0.07 0.10 -0.04 1.64 1.39 1usyA1 LEU 249 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.85 1usyA1 LEU 249 HD23 0.07 -0.01 -0.22 -0.04 0.89 0.69 1usyA1 VAL 250 H -0.18 0.77 0.49 -0.55 8.24 8.78 1usyA1 VAL 250 HA 0.06 0.21 0.93 -0.75 4.13 4.57 1usyA1 VAL 250 HB -0.35 0.01 -0.04 -0.04 2.12 1.71 1usyA1 VAL 250 HG13 -0.30 -0.01 -0.22 -0.04 0.97 0.40 1usyA1 VAL 250 HG23 -1.27 0.00 -0.08 -0.04 0.95 -0.43 1usyA1 ALA 251 H -0.08 0.35 0.38 -0.55 8.40 8.51 1usyA1 ALA 251 HA -0.58 0.17 0.77 -0.75 4.34 3.95 1usyA1 ALA 251 HB3 -0.05 0.01 0.05 -0.04 1.41 1.39 1usyA1 ALA 252 H -0.25 0.53 0.38 -0.55 8.40 8.52 1usyA1 ALA 252 HA -0.45 0.14 0.40 -0.75 4.34 3.68 1usyA1 ALA 252 HB3 0.01 0.03 0.17 -0.04 1.41 1.57 1usyA1 GLY 253 H -1.29 0.65 0.41 -0.55 8.43 7.65 1usyA1 GLY 253 HA2 -0.12 0.00 0.32 -0.51 4.01 3.70 1usyA1 GLY 253 HA3 -0.34 0.14 0.78 -0.51 4.01 4.08 1usyA1 GLY 254 H 0.19 0.51 0.38 -0.55 8.43 8.97 1usyA1 GLY 254 HA2 0.11 0.01 0.40 -0.51 4.01 4.02 1usyA1 GLY 254 HA3 -0.27 0.07 0.86 -0.51 4.01 4.17 1usyA1 GLU 255 H 0.07 0.53 0.25 -0.55 8.60 8.91 1usyA1 GLU 255 HA -0.03 0.22 1.00 -0.75 4.29 4.73 1usyA1 GLU 255 HB2 -0.01 -0.18 0.12 -0.04 2.09 1.97 1usyA1 GLU 255 HB3 -0.03 0.16 0.08 -0.04 1.99 2.16 1usyA1 GLU 255 HG2 -0.05 0.05 0.08 -0.04 2.34 2.38 1usyA1 GLU 255 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1usyA1 TYR 256 H -0.38 0.72 0.49 -0.55 8.29 8.57 1usyA1 TYR 256 HA 0.06 -0.07 0.92 -0.75 4.56 4.71 1usyA1 TYR 256 HB2 -0.04 0.06 0.02 -0.04 3.06 3.07 1usyA1 TYR 256 HB3 -0.05 0.09 -0.09 -0.04 2.98 2.89 1usyA1 TYR 256 HD2 0.07 0.02 -0.33 -0.04 7.15 6.88 1usyA1 TYR 256 HE2 0.06 -0.01 -0.28 -0.04 6.85 6.58 1usyA1 THR 257 H 0.16 0.22 0.08 -0.55 8.28 8.18 1usyA1 THR 257 HA 0.06 0.25 0.88 -0.75 4.39 4.83 1usyA1 THR 257 HB 0.06 -0.04 -0.08 -0.04 4.32 4.22 1usyA1 THR 257 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 1usyA1 VAL 258 H 0.08 1.25 0.21 -0.55 8.24 9.23 1usyA1 VAL 258 HA 0.09 0.12 0.61 -0.75 4.13 4.19 1usyA1 VAL 258 HB 0.08 -0.08 0.15 -0.04 2.12 2.23 1usyA1 VAL 258 HG13 0.08 0.01 -0.07 -0.04 0.97 0.94 1usyA1 VAL 258 HG23 0.29 0.03 -0.18 -0.04 0.95 1.05 1usyA1 ASN 259 H 0.04 0.23 0.00 -0.55 8.53 8.26 1usyA1 ASN 259 HA 0.03 0.03 0.33 -0.75 4.76 4.39 1usyA1 ASN 259 HB2 0.03 0.00 -0.06 -0.04 2.88 2.81 1usyA1 ASN 259 HB3 0.03 0.02 0.18 -0.04 2.79 2.97 1usyA1 ASN 259 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 1usyA1 ASN 259 HD22 0.02 -0.01 0.04 -0.04 7.74 7.74 1usyA1 GLY 260 H 0.03 0.15 0.30 -0.55 8.43 8.36 1usyA1 GLY 260 HA2 0.02 0.06 0.61 -0.51 4.01 4.19 1usyA1 GLY 260 HA3 0.02 0.00 0.35 -0.51 4.01 3.87 1usyA1 GLU 261 H 0.03 0.56 -0.02 -0.55 8.60 8.62 1usyA1 GLU 261 HA 0.01 0.31 1.12 -0.75 4.29 4.98 1usyA1 GLU 261 HB2 0.02 0.06 -0.04 -0.04 2.09 2.08 1usyA1 GLU 261 HB3 -0.00 -0.18 0.16 -0.04 1.99 1.92 1usyA1 GLU 261 HG2 0.01 0.07 -0.10 -0.04 2.34 2.28 1usyA1 GLU 261 HG3 0.01 -0.05 -0.26 -0.04 2.34 2.00 1usyA1 LYS 262 H -0.02 0.00 0.24 -0.55 8.42 8.09 1usyA1 LYS 262 HA -0.07 0.34 0.75 -0.75 4.32 4.59 1usyA1 LYS 262 HB2 -0.07 -0.03 0.13 -0.04 1.87 1.86 1usyA1 LYS 262 HB3 -0.03 0.04 0.13 -0.04 1.79 1.89 1usyA1 LYS 262 HG2 -0.02 0.00 0.31 -0.04 1.46 1.71 1usyA1 LYS 262 HG3 -0.03 0.15 0.21 -0.04 1.46 1.75 1usyA1 LYS 262 HD2 -0.02 0.06 0.06 -0.04 1.69 1.76 1usyA1 LYS 262 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 1usyA1 LYS 262 HE2 -0.00 0.02 0.07 -0.04 2.99 3.04 1usyA1 LYS 262 HE3 -0.01 -0.03 0.08 -0.04 2.99 2.99 1usyA1 GLY 263 H -0.41 0.62 0.48 -0.55 8.43 8.58 1usyA1 GLY 263 HA2 -0.21 0.11 0.73 -0.51 4.01 4.13 1usyA1 GLY 263 HA3 -0.43 0.05 0.47 -0.51 4.01 3.59 1usyA1 VAL 264 H -0.14 0.70 0.40 -0.55 8.24 8.66 1usyA1 VAL 264 HA -0.19 0.27 1.22 -0.75 4.13 4.68 1usyA1 VAL 264 HB 0.10 0.03 -0.15 -0.04 2.12 2.07 1usyA1 VAL 264 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.94 1usyA1 VAL 264 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.78 1usyA1 GLY 265 H 0.29 0.51 0.40 -0.55 8.43 9.08 1usyA1 GLY 265 HA2 0.24 0.09 0.46 -0.51 4.01 4.28 1usyA1 GLY 265 HA3 0.33 0.05 0.48 -0.51 4.01 4.37 1usyA1 GLY 266 H 0.18 0.55 0.44 -0.55 8.43 9.06 1usyA1 GLY 266 HA2 0.08 0.15 0.71 -0.51 4.01 4.44 1usyA1 GLY 266 HA3 0.36 0.02 0.34 -0.51 4.01 4.21 1usyA1 SER 267 H -0.07 0.54 0.43 -0.55 8.46 8.82 1usyA1 SER 267 HA -0.16 0.24 1.03 -0.75 4.49 4.84 1usyA1 SER 267 HB2 -0.07 0.04 0.01 -0.04 3.95 3.89 1usyA1 SER 267 HB3 0.20 -0.06 -0.03 -0.04 3.93 4.01 1usyA1 ILE 268 H -0.34 0.60 0.46 -0.55 8.25 8.43 1usyA1 ILE 268 HA -0.44 0.21 1.06 -0.75 4.18 4.26 1usyA1 ILE 268 HB -0.29 -0.05 0.21 -0.04 1.89 1.71 1usyA1 ILE 268 HG12 -0.07 0.05 0.01 -0.04 1.49 1.44 1usyA1 ILE 268 HG13 -0.18 -0.09 -0.29 -0.04 1.21 0.61 1usyA1 ILE 268 HG23 0.14 0.01 -0.16 -0.04 0.93 0.88 1usyA1 ILE 268 HD13 -0.18 0.02 -0.03 -0.04 0.88 0.64 1usyA1 PHE 269 H -0.26 0.89 0.29 -0.55 8.34 8.71 1usyA1 PHE 269 HA 0.06 0.13 0.87 -0.75 4.62 4.93 1usyA1 PHE 269 HB2 0.02 0.08 0.21 -0.04 3.15 3.41 1usyA1 PHE 269 HB3 0.04 -0.02 -0.00 -0.04 3.06 3.03 1usyA1 PHE 269 HD2 -0.01 0.05 -0.32 -0.04 7.28 6.96 1usyA1 PHE 269 HE2 -0.02 -0.02 -0.30 -0.04 7.38 7.00 1usyA1 PHE 269 HZ -0.02 -0.02 -0.15 -0.04 7.32 7.09 1usyA1 LEU 270 H 0.16 0.47 0.14 -0.55 8.37 8.60 1usyA1 LEU 270 HA 0.21 0.12 0.75 -0.75 4.35 4.67 1usyA1 LEU 270 HB2 0.07 -0.03 -0.10 -0.04 1.64 1.54 1usyA1 LEU 270 HB3 0.08 0.04 0.14 -0.04 1.64 1.86 1usyA1 LEU 270 HG -0.24 0.01 -0.01 -0.04 1.64 1.35 1usyA1 LEU 270 HD13 -0.14 -0.01 0.00 -0.04 0.93 0.74 1usyA1 LEU 270 HD23 -0.10 0.00 -0.08 -0.04 0.89 0.67 1usyA1 GLU 271 H 0.16 0.15 -0.09 -0.55 8.60 8.28 1usyA1 GLU 271 HA 0.10 -0.03 0.40 -0.75 4.29 4.02 1usyA1 GLU 271 HB2 0.01 -0.07 -0.03 -0.04 2.09 1.96 1usyA1 GLU 271 HB3 0.00 0.34 0.71 -0.04 1.99 3.00 1usyA1 GLU 271 HG2 0.15 -0.04 -0.39 -0.04 2.34 2.01 1usyA1 GLU 271 HG3 0.08 0.02 0.01 -0.04 2.34 2.41 1usyA1 GLY 272 H 0.11 0.20 0.22 -0.55 8.43 8.41 1usyA1 GLY 272 HA2 0.14 0.17 1.10 -0.51 4.01 4.91 1usyA1 GLY 272 HA3 0.08 0.00 0.36 -0.51 4.01 3.95 1usyA1 LYS 273 H 0.10 0.96 0.47 -0.55 8.42 9.39 1usyA1 LYS 273 HA 0.05 0.12 0.75 -0.75 4.32 4.49 1usyA1 LYS 273 HB2 0.19 -0.02 -0.15 -0.04 1.87 1.84 1usyA1 LYS 273 HB3 -0.06 0.03 0.04 -0.04 1.79 1.75 1usyA1 LYS 273 HG2 0.05 -0.04 0.10 -0.04 1.46 1.53 1usyA1 LYS 273 HG3 0.11 0.19 -0.04 -0.04 1.46 1.68 1usyA1 LYS 273 HD2 0.16 0.05 -0.07 -0.04 1.69 1.79 1usyA1 LYS 273 HD3 0.38 -0.04 -0.13 -0.04 1.68 1.84 1usyA1 LYS 273 HE2 0.11 0.02 -0.00 -0.04 2.99 3.07 1usyA1 LYS 273 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.98 1usyA1 THR 274 H -0.03 0.20 0.19 -0.55 8.28 8.09 1usyA1 THR 274 HA -0.02 0.12 0.88 -0.75 4.39 4.62 1usyA1 THR 274 HB -0.01 0.03 0.02 -0.04 4.32 4.32 1usyA1 THR 274 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1usyA1 CYS 275 H -0.02 0.59 0.36 -0.55 8.50 8.88 1usyA1 CYS 275 HA 0.00 0.07 0.22 -0.75 4.58 4.12 1usyA1 CYS 275 HB2 -0.04 0.40 0.60 -0.04 2.97 3.89 1usyA1 CYS 275 HB3 -0.01 -0.04 0.10 -0.04 2.97 2.97