============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 1 1.040 3.888 2.776 -0.367 -99.200 -91.000 TRP6 1 1.020 4.669 2.954 1.840 -99.200 -91.000 HIS 41 0.900 4.681 5.158 -19.445 -99.200 -91.000 TYR 56 0.840 -4.392 6.075 -24.599 -99.200 -91.000 TRP 59 1.040 -8.007 10.014 -20.025 -99.200 -91.000 TRP6 59 1.020 -5.661 9.939 -19.951 -99.200 -91.000 TRP 63 1.040 -4.140 13.133 -17.619 -99.200 -91.000 TRP6 63 1.020 -2.115 12.047 -18.102 -99.200 -91.000 HIS 80 0.900 -4.633 22.259 -7.516 -99.200 -91.000 PHE 130 1.000 -13.813 7.079 -18.098 -99.200 -91.000 TRP 143 1.040 -27.450 5.819 -40.515 -99.200 -91.000 TRP6 143 1.020 -26.728 7.844 -41.459 -99.200 -91.000 PHE 154 1.000 -37.841 -4.982 -44.704 -99.200 -91.000 PHE 157 1.000 -35.783 0.057 -38.423 -99.200 -91.000 PHE 183 1.000 -33.967 -1.785 -44.352 -99.200 -91.000 TYR 211 0.840 -35.094 -10.410 -52.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1dA8 TRP 11 H -0.03 0.08 0.06 -0.55 7.97 7.53 1d1dA8 TRP 11 HA 0.01 -0.06 0.21 -0.75 4.62 4.03 1d1dA8 TRP 11 HB2 0.01 -0.03 0.09 -0.04 3.23 3.26 1d1dA8 TRP 11 HB3 0.01 -0.03 -0.05 -0.04 3.23 3.11 1d1dA8 TRP 11 HD1 0.01 0.01 0.00 -0.04 7.22 7.20 1d1dA8 TRP 11 HE1 0.01 0.02 -0.00 -0.04 10.20 10.19 1d1dA8 TRP 11 HE3 0.01 -0.01 0.02 -0.04 7.59 7.57 1d1dA8 TRP 11 HZ2 0.01 0.02 0.01 -0.04 7.44 7.43 1d1dA8 TRP 11 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.09 1d1dA8 TRP 11 HH2 0.01 -0.00 0.01 -0.04 7.19 7.16 1d1dA8 THR 12 H 0.13 0.22 0.11 -0.55 8.28 8.18 1d1dA8 THR 12 HA 0.09 0.21 0.89 -0.75 4.39 4.83 1d1dA8 THR 12 HB 0.04 0.02 -0.15 -0.04 4.32 4.19 1d1dA8 THR 12 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.12 1d1dA8 PRO 13 HA 0.05 0.02 0.58 -0.51 4.44 4.58 1d1dA8 PRO 13 HB2 0.02 0.07 -0.00 -0.04 2.28 2.33 1d1dA8 PRO 13 HB3 0.03 -0.00 0.08 -0.04 2.02 2.09 1d1dA8 PRO 13 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1d1dA8 PRO 13 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1d1dA8 PRO 13 HD2 0.04 0.10 0.19 -0.04 3.68 3.97 1d1dA8 PRO 13 HD3 0.06 0.19 0.20 -0.04 3.65 4.06 1d1dA8 LEU 14 H 0.04 0.07 0.20 -0.55 8.37 8.13 1d1dA8 LEU 14 HA 0.02 0.09 0.41 -0.75 4.35 4.11 1d1dA8 LEU 14 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 1d1dA8 LEU 14 HB3 0.02 -0.08 0.12 -0.04 1.64 1.67 1d1dA8 LEU 14 HG -0.00 0.01 -0.06 -0.04 1.64 1.55 1d1dA8 LEU 14 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.87 1d1dA8 LEU 14 HD23 -0.01 -0.03 -0.23 -0.04 0.89 0.58 1d1dA8 GLU 15 H 0.00 0.17 0.19 -0.55 8.60 8.42 1d1dA8 GLU 15 HA -0.00 0.30 1.00 -0.75 4.29 4.83 1d1dA8 GLU 15 HB2 0.00 0.16 0.09 -0.04 2.09 2.29 1d1dA8 GLU 15 HB3 -0.01 -0.21 0.07 -0.04 1.99 1.80 1d1dA8 GLU 15 HG2 -0.00 0.04 0.03 -0.04 2.34 2.37 1d1dA8 GLU 15 HG3 -0.01 -0.19 0.09 -0.04 2.34 2.20 1d1dA8 PRO 16 HA -0.03 0.17 0.55 -0.51 4.44 4.62 1d1dA8 PRO 16 HB2 -0.03 0.07 -0.00 -0.04 2.28 2.28 1d1dA8 PRO 16 HB3 -0.03 0.09 0.06 -0.04 2.02 2.10 1d1dA8 PRO 16 HG2 -0.01 0.04 0.12 -0.04 2.03 2.13 1d1dA8 PRO 16 HG3 -0.01 0.11 0.09 -0.04 2.03 2.17 1d1dA8 PRO 16 HD2 -0.01 0.06 0.27 -0.04 3.68 3.95 1d1dA8 PRO 16 HD3 -0.01 0.34 0.27 -0.04 3.65 4.20 1d1dA8 LYS 17 H -0.01 0.22 0.06 -0.55 8.42 8.13 1d1dA8 LYS 17 HA -0.02 0.12 0.41 -0.75 4.32 4.08 1d1dA8 LYS 17 HB2 -0.01 0.07 0.04 -0.04 1.87 1.92 1d1dA8 LYS 17 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 1d1dA8 LYS 17 HG2 -0.01 0.06 0.07 -0.04 1.46 1.54 1d1dA8 LYS 17 HG3 -0.01 -0.27 0.05 -0.04 1.46 1.19 1d1dA8 LYS 17 HD2 -0.01 0.01 -0.13 -0.04 1.69 1.52 1d1dA8 LYS 17 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.63 1d1dA8 LYS 17 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1d1dA8 LYS 17 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 1d1dA8 LEU 18 H -0.01 0.03 -0.48 -0.55 8.37 7.36 1d1dA8 LEU 18 HA -0.01 0.11 0.45 -0.75 4.35 4.14 1d1dA8 LEU 18 HB2 -0.01 0.09 0.05 -0.04 1.64 1.73 1d1dA8 LEU 18 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 1d1dA8 LEU 18 HG -0.01 -0.12 -0.01 -0.04 1.64 1.47 1d1dA8 LEU 18 HD13 -0.00 0.03 0.02 -0.04 0.93 0.93 1d1dA8 LEU 18 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 1d1dA8 ILE 19 H -0.02 0.24 -0.26 -0.55 8.25 7.66 1d1dA8 ILE 19 HA -0.02 0.06 0.48 -0.75 4.18 3.95 1d1dA8 ILE 19 HB -0.03 0.03 0.26 -0.04 1.89 2.11 1d1dA8 ILE 19 HG12 -0.03 0.00 0.03 -0.04 1.49 1.45 1d1dA8 ILE 19 HG13 -0.02 -0.01 0.05 -0.04 1.21 1.19 1d1dA8 ILE 19 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.76 1d1dA8 ILE 19 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1d1dA8 THR 20 H -0.03 0.65 -0.12 -0.55 8.28 8.23 1d1dA8 THR 20 HA -0.03 0.09 0.41 -0.75 4.39 4.09 1d1dA8 THR 20 HB -0.02 0.03 0.19 -0.04 4.32 4.48 1d1dA8 THR 20 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.04 1d1dA8 ARG 21 H -0.02 0.51 -0.12 -0.55 8.46 8.28 1d1dA8 ARG 21 HA -0.01 0.05 0.41 -0.75 4.34 4.03 1d1dA8 ARG 21 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.85 1d1dA8 ARG 21 HB3 -0.01 0.00 0.12 -0.04 1.80 1.87 1d1dA8 ARG 21 HG2 -0.01 0.05 0.31 -0.04 1.67 1.98 1d1dA8 ARG 21 HG3 -0.01 0.10 0.04 -0.04 1.67 1.75 1d1dA8 ARG 21 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1d1dA8 ARG 21 HD3 -0.01 -0.10 -0.01 -0.04 3.22 3.07 1d1dA8 LEU 22 H -0.02 0.45 -0.32 -0.55 8.37 7.94 1d1dA8 LEU 22 HA -0.01 0.01 0.45 -0.75 4.35 4.05 1d1dA8 LEU 22 HB2 -0.02 0.22 0.25 -0.04 1.64 2.04 1d1dA8 LEU 22 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 1d1dA8 LEU 22 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 1d1dA8 LEU 22 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 1d1dA8 LEU 22 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 1d1dA8 ALA 23 H -0.02 0.73 -0.14 -0.55 8.40 8.43 1d1dA8 ALA 23 HA -0.00 -0.01 0.41 -0.75 4.34 3.98 1d1dA8 ALA 23 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.36 1d1dA8 ASP 24 H -0.01 0.39 -0.41 -0.55 8.40 7.82 1d1dA8 ASP 24 HA -0.01 0.05 0.39 -0.75 4.63 4.31 1d1dA8 ASP 24 HB2 -0.01 0.10 0.24 -0.04 2.71 2.99 1d1dA8 ASP 24 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.64 1d1dA8 THR 25 H -0.01 0.48 -0.17 -0.55 8.28 8.03 1d1dA8 THR 25 HA -0.00 -0.01 0.40 -0.75 4.39 4.02 1d1dA8 THR 25 HB -0.01 0.20 0.19 -0.04 4.32 4.66 1d1dA8 THR 25 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 1d1dA8 VAL 26 H 0.00 0.41 -0.35 -0.55 8.24 7.76 1d1dA8 VAL 26 HA 0.01 -0.02 0.24 -0.75 4.13 3.61 1d1dA8 VAL 26 HB 0.02 0.20 0.17 -0.04 2.12 2.47 1d1dA8 VAL 26 HG13 0.11 0.01 -0.14 -0.04 0.97 0.91 1d1dA8 VAL 26 HG23 -0.01 -0.03 0.01 -0.04 0.95 0.88 1d1dA8 ARG 27 H 0.01 0.46 -0.28 -0.55 8.46 8.10 1d1dA8 ARG 27 HA 0.02 -0.02 0.42 -0.75 4.34 4.01 1d1dA8 ARG 27 HB2 0.00 0.08 0.15 -0.04 1.90 2.09 1d1dA8 ARG 27 HB3 -0.00 0.16 0.22 -0.04 1.80 2.14 1d1dA8 ARG 27 HG2 0.00 -0.01 -0.25 -0.04 1.67 1.37 1d1dA8 ARG 27 HG3 0.00 -0.06 0.07 -0.04 1.67 1.64 1d1dA8 ARG 27 HD2 -0.01 0.03 0.04 -0.04 3.22 3.24 1d1dA8 ARG 27 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1d1dA8 THR 28 H 0.00 0.59 0.00 -0.55 8.28 8.33 1d1dA8 THR 28 HA 0.00 0.04 0.47 -0.75 4.39 4.15 1d1dA8 THR 28 HB 0.00 -0.06 0.08 -0.04 4.32 4.30 1d1dA8 THR 28 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.14 1d1dA8 LYS 29 H 0.01 0.62 -0.33 -0.55 8.42 8.16 1d1dA8 LYS 29 HA 0.01 0.04 0.61 -0.75 4.32 4.21 1d1dA8 LYS 29 HB2 0.01 0.05 -0.04 -0.04 1.87 1.85 1d1dA8 LYS 29 HB3 0.00 -0.19 0.05 -0.04 1.79 1.61 1d1dA8 LYS 29 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1d1dA8 LYS 29 HG3 -0.00 -0.11 -0.13 -0.04 1.46 1.17 1d1dA8 LYS 29 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.59 1d1dA8 LYS 29 HD3 0.00 0.03 -0.05 -0.04 1.68 1.61 1d1dA8 LYS 29 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1d1dA8 LYS 29 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1d1dA8 GLY 30 H 0.02 0.18 -0.67 -0.55 8.43 7.41 1d1dA8 GLY 30 HA2 0.02 0.03 0.41 -0.51 4.01 3.96 1d1dA8 GLY 30 HA3 0.02 0.06 0.69 -0.51 4.01 4.28 1d1dA8 LEU 31 H 0.04 0.15 0.20 -0.55 8.37 8.21 1d1dA8 LEU 31 HA 0.14 0.12 0.44 -0.75 4.35 4.29 1d1dA8 LEU 31 HB2 0.03 0.02 0.15 -0.04 1.64 1.79 1d1dA8 LEU 31 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 1d1dA8 LEU 31 HG -0.06 -0.01 0.02 -0.04 1.64 1.55 1d1dA8 LEU 31 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.77 1d1dA8 LEU 31 HD23 0.13 0.05 -0.04 -0.04 0.89 0.98 1d1dA8 ARG 32 H 0.05 0.02 -0.14 -0.55 8.46 7.84 1d1dA8 ARG 32 HA 0.09 0.18 0.62 -0.75 4.34 4.48 1d1dA8 ARG 32 HB2 0.03 -0.05 0.06 -0.04 1.90 1.90 1d1dA8 ARG 32 HB3 0.03 -0.01 -0.04 -0.04 1.80 1.75 1d1dA8 ARG 32 HG2 0.05 0.02 0.05 -0.04 1.67 1.75 1d1dA8 ARG 32 HG3 0.03 0.06 0.00 -0.04 1.67 1.72 1d1dA8 ARG 32 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1d1dA8 ARG 32 HD3 0.03 -0.03 0.03 -0.04 3.22 3.22 1d1dA8 SER 33 H 0.06 0.24 -0.78 -0.55 8.46 7.44 1d1dA8 SER 33 HA 0.03 0.13 0.62 -0.75 4.49 4.52 1d1dA8 SER 33 HB2 0.02 -0.08 0.20 -0.04 3.95 4.05 1d1dA8 SER 33 HB3 0.03 0.00 0.26 -0.04 3.93 4.18 1d1dA8 PRO 34 HA 0.00 0.15 0.56 -0.51 4.44 4.65 1d1dA8 PRO 34 HB2 -0.00 0.00 0.00 -0.04 2.28 2.24 1d1dA8 PRO 34 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1d1dA8 PRO 34 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 1d1dA8 PRO 34 HG3 0.01 0.09 0.11 -0.04 2.03 2.19 1d1dA8 PRO 34 HD2 0.01 0.12 0.26 -0.04 3.68 4.03 1d1dA8 PRO 34 HD3 0.02 0.21 0.25 -0.04 3.65 4.09 1d1dA8 ILE 35 H -0.00 0.25 0.04 -0.55 8.25 7.99 1d1dA8 ILE 35 HA -0.02 0.00 0.31 -0.75 4.18 3.72 1d1dA8 ILE 35 HB -0.00 0.09 0.10 -0.04 1.89 2.04 1d1dA8 ILE 35 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.46 1d1dA8 ILE 35 HG13 -0.00 0.06 0.05 -0.04 1.21 1.27 1d1dA8 ILE 35 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 1d1dA8 ILE 35 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 1d1dA8 THR 36 H -0.00 0.18 -1.06 -0.55 8.28 6.85 1d1dA8 THR 36 HA -0.03 -0.01 0.37 -0.75 4.39 3.96 1d1dA8 THR 36 HB 0.03 0.33 0.05 -0.04 4.32 4.69 1d1dA8 THR 36 HG23 0.07 -0.04 -0.03 -0.04 1.22 1.18 1d1dA8 MET 37 H -0.09 0.47 0.05 -0.55 8.47 8.35 1d1dA8 MET 37 HA -0.28 0.03 0.43 -0.75 4.52 3.94 1d1dA8 MET 37 HB2 -0.07 0.10 0.21 -0.04 2.15 2.35 1d1dA8 MET 37 HB3 -0.07 -0.02 -0.04 -0.04 2.03 1.86 1d1dA8 MET 37 HG2 -0.05 -0.01 0.01 -0.04 2.63 2.54 1d1dA8 MET 37 HG3 -0.15 -0.05 0.08 -0.04 2.56 2.40 1d1dA8 MET 37 HE3 -0.59 -0.02 0.00 -0.04 2.10 1.45 1d1dA8 ALA 38 H -0.06 0.37 -0.26 -0.55 8.40 7.90 1d1dA8 ALA 38 HA -0.04 0.05 0.38 -0.75 4.34 3.97 1d1dA8 ALA 38 HB3 -0.03 0.01 -0.00 -0.04 1.41 1.35 1d1dA8 GLU 39 H -0.06 0.77 -0.09 -0.55 8.60 8.68 1d1dA8 GLU 39 HA -0.04 0.00 0.41 -0.75 4.29 3.92 1d1dA8 GLU 39 HB2 -0.04 0.21 0.18 -0.04 2.09 2.40 1d1dA8 GLU 39 HB3 -0.04 -0.01 -0.05 -0.04 1.99 1.85 1d1dA8 GLU 39 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 1d1dA8 GLU 39 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.23 1d1dA8 VAL 40 H -0.12 0.79 -0.07 -0.55 8.24 8.29 1d1dA8 VAL 40 HA -0.08 -0.02 0.41 -0.75 4.13 3.70 1d1dA8 VAL 40 HB -0.26 0.09 0.18 -0.04 2.12 2.09 1d1dA8 VAL 40 HG13 -0.13 -0.03 -0.10 -0.04 0.97 0.67 1d1dA8 VAL 40 HG23 -0.23 0.03 0.00 -0.04 0.95 0.71 1d1dA8 GLU 41 H -0.09 0.76 -0.16 -0.55 8.60 8.57 1d1dA8 GLU 41 HA -0.04 -0.01 0.28 -0.75 4.29 3.77 1d1dA8 GLU 41 HB2 -0.05 0.19 0.17 -0.04 2.09 2.37 1d1dA8 GLU 41 HB3 -0.03 -0.05 -0.04 -0.04 1.99 1.83 1d1dA8 GLU 41 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1d1dA8 GLU 41 HG3 -0.05 0.03 0.01 -0.04 2.34 2.29 1d1dA8 ALA 42 H -0.04 0.29 -0.71 -0.55 8.40 7.39 1d1dA8 ALA 42 HA -0.02 0.02 0.44 -0.75 4.34 4.01 1d1dA8 ALA 42 HB3 -0.03 0.03 0.15 -0.04 1.41 1.53 1d1dA8 LEU 43 H -0.03 0.45 0.03 -0.55 8.37 8.27 1d1dA8 LEU 43 HA -0.01 0.04 0.51 -0.75 4.35 4.13 1d1dA8 LEU 43 HB2 -0.02 -0.07 0.01 -0.04 1.64 1.53 1d1dA8 LEU 43 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 1d1dA8 LEU 43 HG -0.04 0.25 0.28 -0.04 1.64 2.10 1d1dA8 LEU 43 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.78 1d1dA8 LEU 43 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.71 1d1dA8 MET 44 H -0.03 0.85 0.01 -0.55 8.47 8.75 1d1dA8 MET 44 HA 0.00 0.04 0.45 -0.75 4.52 4.26 1d1dA8 MET 44 HB2 -0.02 0.14 -0.05 -0.04 2.15 2.18 1d1dA8 MET 44 HB3 0.01 -0.07 -0.02 -0.04 2.03 1.90 1d1dA8 MET 44 HG2 0.00 -0.06 -0.00 -0.04 2.63 2.52 1d1dA8 MET 44 HG3 -0.02 -0.01 0.00 -0.04 2.56 2.49 1d1dA8 MET 44 HE3 0.01 -0.03 -0.04 -0.04 2.10 2.01 1d1dA8 SER 45 H -0.01 0.11 -1.00 -0.55 8.46 7.01 1d1dA8 SER 45 HA -0.01 -0.05 0.32 -0.75 4.49 4.00 1d1dA8 SER 45 HB2 -0.01 0.11 0.07 -0.04 3.95 4.07 1d1dA8 SER 45 HB3 -0.02 -0.17 0.00 -0.04 3.93 3.70 1d1dA8 SER 46 H -0.00 0.15 -0.72 -0.55 8.46 7.35 1d1dA8 SER 46 HA -0.00 0.14 0.94 -0.75 4.49 4.82 1d1dA8 SER 46 HB2 -0.01 -0.00 0.01 -0.04 3.95 3.91 1d1dA8 SER 46 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 1d1dA8 PRO 47 HA 0.06 0.10 0.48 -0.51 4.44 4.57 1d1dA8 PRO 47 HB2 0.08 0.01 -0.03 -0.04 2.28 2.30 1d1dA8 PRO 47 HB3 0.06 -0.11 0.00 -0.04 2.02 1.93 1d1dA8 PRO 47 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 1d1dA8 PRO 47 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 1d1dA8 PRO 47 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 1d1dA8 PRO 47 HD3 0.00 0.18 0.24 -0.04 3.65 4.04 1d1dA8 LEU 48 H 0.08 0.20 0.15 -0.55 8.37 8.25 1d1dA8 LEU 48 HA 0.08 0.16 0.74 -0.75 4.35 4.57 1d1dA8 LEU 48 HB2 0.06 -0.19 0.14 -0.04 1.64 1.61 1d1dA8 LEU 48 HB3 0.05 0.10 -0.02 -0.04 1.64 1.73 1d1dA8 LEU 48 HG 0.04 0.25 -0.14 -0.04 1.64 1.74 1d1dA8 LEU 48 HD13 0.08 0.01 -0.11 -0.04 0.93 0.87 1d1dA8 LEU 48 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.74 1d1dA8 LEU 49 H 0.08 0.06 0.16 -0.55 8.37 8.12 1d1dA8 LEU 49 HA 0.12 0.29 0.72 -0.75 4.35 4.73 1d1dA8 LEU 49 HB2 0.10 -0.04 0.17 -0.04 1.64 1.82 1d1dA8 LEU 49 HB3 0.13 -0.15 0.16 -0.04 1.64 1.75 1d1dA8 LEU 49 HG 0.08 -0.03 0.01 -0.04 1.64 1.66 1d1dA8 LEU 49 HD13 0.08 0.04 0.07 -0.04 0.93 1.08 1d1dA8 LEU 49 HD23 0.08 -0.00 -0.14 -0.04 0.89 0.79 1d1dA8 PRO 50 HA 0.35 0.15 0.57 -0.51 4.44 4.99 1d1dA8 PRO 50 HB2 0.43 0.03 0.07 -0.04 2.28 2.77 1d1dA8 PRO 50 HB3 0.39 0.13 0.18 -0.04 2.02 2.68 1d1dA8 PRO 50 HG2 0.15 0.10 0.18 -0.04 2.03 2.42 1d1dA8 PRO 50 HG3 0.14 0.24 0.11 -0.04 2.03 2.48 1d1dA8 PRO 50 HD2 0.14 -0.02 0.29 -0.04 3.68 4.05 1d1dA8 PRO 50 HD3 0.14 0.21 0.28 -0.04 3.65 4.24 1d1dA8 HIS 51 H 0.26 0.17 0.03 -0.55 8.41 8.33 1d1dA8 HIS 51 HA 0.14 0.16 0.48 -0.75 4.63 4.66 1d1dA8 HIS 51 HB2 0.09 0.06 0.15 -0.04 3.26 3.52 1d1dA8 HIS 51 HB3 0.07 -0.01 0.02 -0.04 3.20 3.23 1d1dA8 HIS 51 HD2 0.13 0.01 0.06 -0.04 6.97 7.13 1d1dA8 HIS 51 HE1 0.05 0.02 -0.01 -0.04 7.75 7.76 1d1dA8 ASP 52 H 0.13 0.05 -0.24 -0.55 8.40 7.79 1d1dA8 ASP 52 HA -0.03 0.08 0.35 -0.75 4.63 4.28 1d1dA8 ASP 52 HB2 0.06 -0.11 0.10 -0.04 2.71 2.72 1d1dA8 ASP 52 HB3 0.03 0.15 -0.08 -0.04 2.70 2.75 1d1dA8 VAL 53 H 0.05 0.21 -0.56 -0.55 8.24 7.40 1d1dA8 VAL 53 HA -0.09 0.05 0.36 -0.75 4.13 3.69 1d1dA8 VAL 53 HB 0.01 0.13 0.20 -0.04 2.12 2.42 1d1dA8 VAL 53 HG13 -0.37 0.00 -0.14 -0.04 0.97 0.42 1d1dA8 VAL 53 HG23 0.06 0.07 -0.05 -0.04 0.95 0.99 1d1dA8 THR 54 H -0.06 0.39 -0.19 -0.55 8.28 7.87 1d1dA8 THR 54 HA -0.62 0.08 0.44 -0.75 4.39 3.54 1d1dA8 THR 54 HB 0.13 -0.02 0.01 -0.04 4.32 4.40 1d1dA8 THR 54 HG23 0.20 0.05 0.04 -0.04 1.22 1.47 1d1dA8 ASN 55 H -0.08 0.50 -0.13 -0.55 8.53 8.28 1d1dA8 ASN 55 HA -0.09 0.05 0.35 -0.75 4.76 4.32 1d1dA8 ASN 55 HB2 -0.15 -0.02 0.06 -0.04 2.88 2.74 1d1dA8 ASN 55 HB3 -0.09 -0.00 0.16 -0.04 2.79 2.82 1d1dA8 ASN 55 HD21 -0.07 0.10 -0.24 -0.04 7.03 6.78 1d1dA8 ASN 55 HD22 -0.06 -0.07 -0.18 -0.04 7.74 7.39 1d1dA8 LEU 56 H -0.12 0.74 -0.20 -0.55 8.37 8.25 1d1dA8 LEU 56 HA -0.09 -0.00 0.47 -0.75 4.35 3.97 1d1dA8 LEU 56 HB2 -0.07 -0.08 0.06 -0.04 1.64 1.51 1d1dA8 LEU 56 HB3 -0.11 0.14 0.18 -0.04 1.64 1.80 1d1dA8 LEU 56 HG -0.10 0.04 -0.29 -0.04 1.64 1.25 1d1dA8 LEU 56 HD13 -0.05 -0.03 0.00 -0.04 0.93 0.81 1d1dA8 LEU 56 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.74 1d1dA8 MET 57 H -0.33 0.80 0.00 -0.55 8.47 8.40 1d1dA8 MET 57 HA -0.29 -0.03 0.38 -0.75 4.52 3.82 1d1dA8 MET 57 HB2 -1.05 0.03 0.18 -0.04 2.15 1.27 1d1dA8 MET 57 HB3 -1.33 -0.03 0.02 -0.04 2.03 0.65 1d1dA8 MET 57 HG2 -0.51 0.03 0.12 -0.04 2.63 2.23 1d1dA8 MET 57 HG3 -1.62 -0.08 -0.05 -0.04 2.56 0.77 1d1dA8 MET 57 HE3 0.05 -0.01 -0.07 -0.04 2.10 2.03 1d1dA8 ARG 58 H -0.12 0.39 -0.54 -0.55 8.46 7.63 1d1dA8 ARG 58 HA -0.41 0.27 0.46 -0.75 4.34 3.91 1d1dA8 ARG 58 HB2 -0.50 0.01 0.07 -0.04 1.90 1.44 1d1dA8 ARG 58 HB3 -0.24 0.08 0.09 -0.04 1.80 1.70 1d1dA8 ARG 58 HG2 -0.38 0.02 -0.17 -0.04 1.67 1.10 1d1dA8 ARG 58 HG3 -0.97 -0.06 -0.04 -0.04 1.67 0.55 1d1dA8 ARG 58 HD2 -0.31 -0.06 -0.05 -0.04 3.22 2.77 1d1dA8 ARG 58 HD3 -0.21 0.01 -0.06 -0.04 3.22 2.91 1d1dA8 VAL 59 H -0.14 0.30 -0.24 -0.55 8.24 7.61 1d1dA8 VAL 59 HA -0.11 -0.00 0.39 -0.75 4.13 3.65 1d1dA8 VAL 59 HB -0.09 0.13 0.19 -0.04 2.12 2.31 1d1dA8 VAL 59 HG13 -0.05 -0.04 -0.15 -0.04 0.97 0.69 1d1dA8 VAL 59 HG23 -0.09 -0.00 0.01 -0.04 0.95 0.83 1d1dA8 ILE 60 H -0.09 0.51 -0.05 -0.55 8.25 8.06 1d1dA8 ILE 60 HA -0.02 0.02 0.48 -0.75 4.18 3.90 1d1dA8 ILE 60 HB -0.00 0.03 0.09 -0.04 1.89 1.97 1d1dA8 ILE 60 HG12 0.00 -0.08 0.04 -0.04 1.49 1.41 1d1dA8 ILE 60 HG13 -0.04 0.04 0.02 -0.04 1.21 1.19 1d1dA8 ILE 60 HG23 0.19 -0.02 -0.06 -0.04 0.93 1.00 1d1dA8 ILE 60 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 1d1dA8 LEU 61 H -0.12 0.78 -0.13 -0.55 8.37 8.35 1d1dA8 LEU 61 HA -0.09 0.03 0.94 -0.75 4.35 4.48 1d1dA8 LEU 61 HB2 -0.10 0.04 -0.02 -0.04 1.64 1.53 1d1dA8 LEU 61 HB3 -0.13 -0.12 -0.01 -0.04 1.64 1.34 1d1dA8 LEU 61 HG -0.14 -0.14 -0.32 -0.04 1.64 1.00 1d1dA8 LEU 61 HD13 -0.38 -0.06 0.07 -0.04 0.93 0.52 1d1dA8 LEU 61 HD23 -0.70 -0.02 -0.04 -0.04 0.89 0.10 1d1dA8 GLY 62 H -0.06 0.04 0.09 -0.55 8.43 7.94 1d1dA8 GLY 62 HA2 -0.13 0.22 0.35 -0.51 4.01 3.94 1d1dA8 GLY 62 HA3 -0.07 -0.08 0.40 -0.51 4.01 3.75 1d1dA8 PRO 63 HA -0.13 0.15 0.54 -0.51 4.44 4.49 1d1dA8 PRO 63 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 1d1dA8 PRO 63 HB3 -0.12 0.05 0.11 -0.04 2.02 2.02 1d1dA8 PRO 63 HG2 -0.04 0.03 0.08 -0.04 2.03 2.05 1d1dA8 PRO 63 HG3 -0.08 0.06 0.09 -0.04 2.03 2.06 1d1dA8 PRO 63 HD2 -0.05 0.05 0.24 -0.04 3.68 3.88 1d1dA8 PRO 63 HD3 -0.11 0.21 0.23 -0.04 3.65 3.95 1d1dA8 ALA 64 H -0.01 0.13 -0.17 -0.55 8.40 7.81 1d1dA8 ALA 64 HA 0.04 0.11 0.52 -0.75 4.34 4.25 1d1dA8 ALA 64 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1d1dA8 PRO 65 HA 0.04 0.10 0.45 -0.51 4.44 4.52 1d1dA8 PRO 65 HB2 -0.04 0.07 0.05 -0.04 2.28 2.32 1d1dA8 PRO 65 HB3 -0.02 0.09 0.08 -0.04 2.02 2.12 1d1dA8 PRO 65 HG2 -0.04 0.03 -0.02 -0.04 2.03 1.96 1d1dA8 PRO 65 HG3 -0.03 0.07 0.06 -0.04 2.03 2.09 1d1dA8 PRO 65 HD2 -0.00 -0.01 -0.45 -0.04 3.68 3.18 1d1dA8 PRO 65 HD3 -0.00 0.09 0.10 -0.04 3.65 3.80 1d1dA8 TYR 66 H 0.18 0.06 -1.28 -0.55 8.29 6.71 1d1dA8 TYR 66 HA 0.05 0.14 0.46 -0.75 4.56 4.45 1d1dA8 TYR 66 HB2 -0.02 0.16 0.19 -0.04 3.06 3.35 1d1dA8 TYR 66 HB3 0.05 0.02 0.06 -0.04 2.98 3.07 1d1dA8 TYR 66 HD2 -0.08 0.06 -0.10 -0.04 7.15 6.99 1d1dA8 TYR 66 HE2 -0.20 -0.01 -0.09 -0.04 6.85 6.51 1d1dA8 ALA 67 H 0.18 0.42 -0.02 -0.55 8.40 8.44 1d1dA8 ALA 67 HA 0.11 0.03 0.40 -0.75 4.34 4.12 1d1dA8 ALA 67 HB3 0.09 0.06 0.10 -0.04 1.41 1.61 1d1dA8 LEU 68 H 0.11 0.19 -0.47 -0.55 8.37 7.65 1d1dA8 LEU 68 HA 0.05 0.07 0.45 -0.75 4.35 4.16 1d1dA8 LEU 68 HB2 0.07 0.09 0.06 -0.04 1.64 1.81 1d1dA8 LEU 68 HB3 0.04 0.06 0.02 -0.04 1.64 1.72 1d1dA8 LEU 68 HG 0.03 -0.03 -0.01 -0.04 1.64 1.59 1d1dA8 LEU 68 HD13 0.05 -0.05 0.04 -0.04 0.93 0.93 1d1dA8 LEU 68 HD23 0.02 0.02 -0.00 -0.04 0.89 0.89 1d1dA8 TRP 69 H 0.25 0.39 -0.24 -0.55 7.97 7.82 1d1dA8 TRP 69 HA -0.01 0.12 0.44 -0.75 4.62 4.42 1d1dA8 TRP 69 HB2 -0.11 0.07 0.10 -0.04 3.23 3.25 1d1dA8 TRP 69 HB3 -0.11 0.11 0.19 -0.04 3.23 3.37 1d1dA8 TRP 69 HD1 -0.03 -0.01 -0.18 -0.04 7.22 6.96 1d1dA8 TRP 69 HE1 -0.10 0.22 0.12 -0.04 10.20 10.39 1d1dA8 TRP 69 HE3 -0.31 0.15 -0.28 -0.04 7.59 7.10 1d1dA8 TRP 69 HZ2 -1.12 -0.03 -0.04 -0.04 7.44 6.22 1d1dA8 TRP 69 HZ3 -0.30 -0.03 -0.07 -0.04 7.13 6.69 1d1dA8 TRP 69 HH2 -2.26 -0.03 -0.10 -0.04 7.19 4.76 1d1dA8 MET 70 H 0.24 0.79 -0.15 -0.55 8.47 8.81 1d1dA8 MET 70 HA 0.09 0.01 0.40 -0.75 4.52 4.27 1d1dA8 MET 70 HB2 0.10 0.04 0.19 -0.04 2.15 2.45 1d1dA8 MET 70 HB3 0.09 -0.05 -0.05 -0.04 2.03 1.98 1d1dA8 MET 70 HG2 0.14 0.04 -0.02 -0.04 2.63 2.74 1d1dA8 MET 70 HG3 -0.03 -0.04 -0.09 -0.04 2.56 2.36 1d1dA8 MET 70 HE3 0.26 0.00 -0.03 -0.04 2.10 2.30 1d1dA8 ASP 71 H 0.03 0.58 -0.23 -0.55 8.40 8.23 1d1dA8 ASP 71 HA -0.03 0.01 0.46 -0.75 4.63 4.32 1d1dA8 ASP 71 HB2 0.01 0.20 0.19 -0.04 2.71 3.07 1d1dA8 ASP 71 HB3 -0.01 0.09 0.08 -0.04 2.70 2.82 1d1dA8 ALA 72 H -0.06 0.60 -0.14 -0.55 8.40 8.26 1d1dA8 ALA 72 HA -0.06 0.01 0.47 -0.75 4.34 4.01 1d1dA8 ALA 72 HB3 -0.07 0.06 0.16 -0.04 1.41 1.51 1d1dA8 TRP 73 H -0.30 0.77 -0.19 -0.55 7.97 7.70 1d1dA8 TRP 73 HA -0.51 0.03 0.41 -0.75 4.62 3.80 1d1dA8 TRP 73 HB2 -2.11 0.18 0.12 -0.04 3.23 1.39 1d1dA8 TRP 73 HB3 -0.87 0.05 0.12 -0.04 3.23 2.49 1d1dA8 TRP 73 HD1 -0.33 0.03 -0.22 -0.04 7.22 6.65 1d1dA8 TRP 73 HE1 0.00 0.06 0.01 -0.04 10.20 10.24 1d1dA8 TRP 73 HE3 -0.22 0.04 -0.02 -0.04 7.59 7.34 1d1dA8 TRP 73 HZ2 0.12 -0.02 0.04 -0.04 7.44 7.53 1d1dA8 TRP 73 HZ3 0.19 -0.03 -0.02 -0.04 7.13 7.23 1d1dA8 TRP 73 HH2 0.16 -0.03 0.02 -0.04 7.19 7.30 1d1dA8 GLY 74 H -0.15 0.51 -0.33 -0.55 8.43 7.91 1d1dA8 GLY 74 HA2 -0.36 -0.04 0.37 -0.51 4.01 3.48 1d1dA8 GLY 74 HA3 -0.17 0.10 0.31 -0.51 4.01 3.74 1d1dA8 VAL 75 H -0.12 0.49 -0.21 -0.55 8.24 7.85 1d1dA8 VAL 75 HA -0.10 0.00 0.46 -0.75 4.13 3.74 1d1dA8 VAL 75 HB -0.07 0.14 0.19 -0.04 2.12 2.34 1d1dA8 VAL 75 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 1d1dA8 VAL 75 HG23 -0.05 0.04 0.03 -0.04 0.95 0.93 1d1dA8 GLN 76 H -0.10 0.81 -0.02 -0.55 8.47 8.61 1d1dA8 GLN 76 HA -0.04 0.00 0.38 -0.75 4.36 3.94 1d1dA8 GLN 76 HB2 -0.02 0.09 0.22 -0.04 2.15 2.39 1d1dA8 GLN 76 HB3 0.03 -0.10 0.07 -0.04 2.02 1.97 1d1dA8 GLN 76 HG2 -0.04 0.23 0.03 -0.04 2.40 2.58 1d1dA8 GLN 76 HG3 0.02 -0.03 -0.12 -0.04 2.39 2.22 1d1dA8 GLN 76 HE21 -0.03 -0.01 -0.10 -0.04 6.97 6.79 1d1dA8 GLN 76 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 1d1dA8 LEU 77 H -0.28 0.85 -0.15 -0.55 8.37 8.24 1d1dA8 LEU 77 HA -0.19 0.01 0.42 -0.75 4.35 3.83 1d1dA8 LEU 77 HB2 -0.58 0.28 0.18 -0.04 1.64 1.48 1d1dA8 LEU 77 HB3 -0.37 -0.10 -0.02 -0.04 1.64 1.12 1d1dA8 LEU 77 HG -0.86 0.05 0.01 -0.04 1.64 0.80 1d1dA8 LEU 77 HD13 -0.92 -0.00 -0.07 -0.04 0.93 -0.10 1d1dA8 LEU 77 HD23 -0.17 -0.02 0.01 -0.04 0.89 0.66 1d1dA8 GLN 78 H -0.18 0.61 -0.16 -0.55 8.47 8.20 1d1dA8 GLN 78 HA -0.13 -0.09 0.43 -0.75 4.36 3.81 1d1dA8 GLN 78 HB2 -0.10 0.18 0.21 -0.04 2.15 2.39 1d1dA8 GLN 78 HB3 -0.09 -0.07 0.06 -0.04 2.02 1.88 1d1dA8 GLN 78 HG2 -0.11 -0.13 0.06 -0.04 2.40 2.18 1d1dA8 GLN 78 HG3 -0.16 0.06 0.11 -0.04 2.39 2.36 1d1dA8 GLN 78 HE21 -0.15 0.23 -0.07 -0.04 6.97 6.93 1d1dA8 GLN 78 HE22 -0.10 -0.06 -0.15 -0.04 7.69 7.34 1d1dA8 THR 79 H -0.09 0.54 -0.37 -0.55 8.28 7.81 1d1dA8 THR 79 HA -0.05 -0.00 0.46 -0.75 4.39 4.04 1d1dA8 THR 79 HB -0.04 0.20 0.23 -0.04 4.32 4.67 1d1dA8 THR 79 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 1d1dA8 VAL 80 H -0.11 0.49 -0.18 -0.55 8.24 7.90 1d1dA8 VAL 80 HA -0.27 0.05 0.46 -0.75 4.13 3.62 1d1dA8 VAL 80 HB -0.14 0.22 0.22 -0.04 2.12 2.38 1d1dA8 VAL 80 HG13 -0.29 -0.04 -0.15 -0.04 0.97 0.46 1d1dA8 VAL 80 HG23 0.04 0.00 0.04 -0.04 0.95 0.99 1d1dA8 ILE 81 H -0.16 0.46 -0.13 -0.55 8.25 7.87 1d1dA8 ILE 81 HA -0.17 -0.00 0.36 -0.75 4.18 3.61 1d1dA8 ILE 81 HB -0.12 0.11 0.11 -0.04 1.89 1.95 1d1dA8 ILE 81 HG12 -0.09 -0.29 -0.24 -0.04 1.49 0.83 1d1dA8 ILE 81 HG13 -0.10 -0.03 -0.44 -0.04 1.21 0.61 1d1dA8 ILE 81 HG23 -0.08 -0.00 -0.15 -0.04 0.93 0.66 1d1dA8 ILE 81 HD13 -0.13 0.10 -0.21 -0.04 0.88 0.60 1d1dA8 ALA 82 H -0.10 0.76 -0.09 -0.55 8.40 8.42 1d1dA8 ALA 82 HA -0.05 0.00 0.40 -0.75 4.34 3.94 1d1dA8 ALA 82 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1d1dA8 ALA 83 H -0.09 0.52 -0.39 -0.55 8.40 7.90 1d1dA8 ALA 83 HA 0.04 0.01 0.47 -0.75 4.34 4.11 1d1dA8 ALA 83 HB3 0.10 0.04 0.16 -0.04 1.41 1.67 1d1dA8 ALA 84 H -0.18 0.54 -0.04 -0.55 8.40 8.18 1d1dA8 ALA 84 HA 0.12 0.13 0.58 -0.75 4.34 4.42 1d1dA8 ALA 84 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.44 1d1dA8 THR 85 H -0.04 0.49 -0.32 -0.55 8.28 7.86 1d1dA8 THR 85 HA -0.01 0.02 0.41 -0.75 4.39 4.05 1d1dA8 THR 85 HB -0.03 0.04 0.18 -0.04 4.32 4.46 1d1dA8 THR 85 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 1d1dA8 ARG 86 H 0.00 0.51 -0.15 -0.55 8.46 8.26 1d1dA8 ARG 86 HA 0.00 -0.01 0.49 -0.75 4.34 4.07 1d1dA8 ARG 86 HB2 0.01 0.13 0.25 -0.04 1.90 2.26 1d1dA8 ARG 86 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.69 1d1dA8 ARG 86 HG2 0.00 -0.06 0.05 -0.04 1.67 1.62 1d1dA8 ARG 86 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.62 1d1dA8 ARG 86 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.16 1d1dA8 ARG 86 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1d1dA8 ASP 87 H 0.04 0.79 0.00 -0.55 8.40 8.68 1d1dA8 ASP 87 HA 0.02 0.22 0.90 -0.75 4.63 5.01 1d1dA8 ASP 87 HB2 0.04 0.01 0.09 -0.04 2.71 2.80 1d1dA8 ASP 87 HB3 0.02 -0.10 -0.05 -0.04 2.70 2.52 1d1dA8 PRO 88 HA 0.03 0.17 0.61 -0.51 4.44 4.75 1d1dA8 PRO 88 HB2 0.01 -0.02 0.24 -0.04 2.28 2.47 1d1dA8 PRO 88 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 1d1dA8 PRO 88 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 1d1dA8 PRO 88 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1d1dA8 PRO 88 HD2 0.01 0.03 0.12 -0.04 3.68 3.80 1d1dA8 PRO 88 HD3 0.01 0.25 0.08 -0.04 3.65 3.95 1d1dA8 ARG 89 H 0.05 0.61 -0.20 -0.55 8.46 8.37 1d1dA8 ARG 89 HA 0.01 0.25 0.92 -0.75 4.34 4.76 1d1dA8 ARG 89 HB2 -0.02 0.01 -0.08 -0.04 1.90 1.78 1d1dA8 ARG 89 HB3 -0.03 -0.03 0.06 -0.04 1.80 1.76 1d1dA8 ARG 89 HG2 0.01 -0.06 -0.55 -0.04 1.67 1.02 1d1dA8 ARG 89 HG3 -0.00 -0.02 -0.12 -0.04 1.67 1.49 1d1dA8 ARG 89 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1d1dA8 ARG 89 HD3 0.00 0.04 -0.10 -0.04 3.22 3.12 1d1dA8 HIS 90 H 0.13 0.16 0.19 -0.55 8.41 8.34 1d1dA8 HIS 90 HA 0.00 0.14 0.57 -0.75 4.63 4.59 1d1dA8 HIS 90 HB2 -0.00 0.09 0.22 -0.04 3.26 3.53 1d1dA8 HIS 90 HB3 -0.00 -0.16 0.03 -0.04 3.20 3.02 1d1dA8 HIS 90 HD2 -0.01 0.00 -0.15 -0.04 6.97 6.77 1d1dA8 HIS 90 HE1 0.01 -0.01 0.04 -0.04 7.75 7.74 1d1dA8 PRO 91 HA 0.04 0.25 0.50 -0.51 4.44 4.73 1d1dA8 PRO 91 HB2 0.04 -0.02 -0.03 -0.04 2.28 2.23 1d1dA8 PRO 91 HB3 0.02 0.08 0.10 -0.04 2.02 2.17 1d1dA8 PRO 91 HG2 0.04 -0.02 0.04 -0.04 2.03 2.04 1d1dA8 PRO 91 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 1d1dA8 PRO 91 HD2 0.05 -0.02 0.23 -0.04 3.68 3.91 1d1dA8 PRO 91 HD3 -0.14 0.29 0.32 -0.04 3.65 4.08 1d1dA8 ALA 92 H 0.21 0.09 -0.19 -0.55 8.40 7.96 1d1dA8 ALA 92 HA 0.06 0.01 0.30 -0.75 4.34 3.96 1d1dA8 ALA 92 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 1d1dA8 ASN 93 H 0.07 0.22 -0.90 -0.55 8.53 7.38 1d1dA8 ASN 93 HA 0.01 -0.08 0.39 -0.75 4.76 4.33 1d1dA8 ASN 93 HB2 0.02 0.03 -0.40 -0.04 2.88 2.48 1d1dA8 ASN 93 HB3 0.04 -0.15 -0.02 -0.04 2.79 2.63 1d1dA8 ASN 93 HD21 0.03 0.13 0.05 -0.04 7.03 7.20 1d1dA8 ASN 93 HD22 0.03 -0.03 -0.11 -0.04 7.74 7.58 1d1dA8 GLY 94 H 0.01 -0.06 -0.27 -0.55 8.43 7.55 1d1dA8 GLY 94 HA2 0.02 0.16 0.27 -0.51 4.01 3.95 1d1dA8 GLY 94 HA3 0.01 -0.21 0.37 -0.51 4.01 3.67 1d1dA8 GLN 95 H 0.01 -0.10 0.13 -0.55 8.47 7.97 1d1dA8 GLN 95 HA 0.01 0.17 0.34 -0.75 4.36 4.13 1d1dA8 GLN 95 HB2 0.02 0.26 -0.28 -0.04 2.15 2.10 1d1dA8 GLN 95 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 1d1dA8 GLN 95 HG2 0.01 -0.05 0.14 -0.04 2.40 2.46 1d1dA8 GLN 95 HG3 0.01 0.09 0.13 -0.04 2.39 2.58 1d1dA8 GLN 95 HE21 0.01 0.03 0.03 -0.04 6.97 6.99 1d1dA8 GLN 95 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1d1dA8 GLY 96 H 0.01 -0.24 0.12 -0.55 8.43 7.77 1d1dA8 GLY 96 HA2 0.01 0.35 0.90 -0.51 4.01 4.76 1d1dA8 GLY 96 HA3 0.00 -0.06 0.45 -0.51 4.01 3.89 1d1dA8 ARG 97 H 0.00 0.14 0.18 -0.55 8.46 8.22 1d1dA8 ARG 97 HA 0.00 0.27 0.68 -0.75 4.34 4.54 1d1dA8 ARG 97 HB2 0.00 0.01 0.10 -0.04 1.90 1.97 1d1dA8 ARG 97 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 1d1dA8 ARG 97 HG2 -0.00 0.07 0.20 -0.04 1.67 1.90 1d1dA8 ARG 97 HG3 -0.00 0.00 0.07 -0.04 1.67 1.70 1d1dA8 ARG 97 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 1d1dA8 ARG 97 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.08 1d1dA8 GLY 98 H 0.00 -0.29 -0.18 -0.55 8.43 7.41 1d1dA8 GLY 98 HA2 -0.00 0.32 0.86 -0.51 4.01 4.67 1d1dA8 GLY 98 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.75 1d1dA8 GLU 99 H 0.00 -0.24 0.06 -0.55 8.60 7.88 1d1dA8 GLU 99 HA 0.01 -0.23 0.06 -0.75 4.29 3.38 1d1dA8 GLU 99 HB2 0.01 0.23 -0.16 -0.04 2.09 2.14 1d1dA8 GLU 99 HB3 0.01 -0.15 -0.19 -0.04 1.99 1.62 1d1dA8 GLU 99 HG2 0.00 -0.11 -1.00 -0.04 2.34 1.20 1d1dA8 GLU 99 HG3 0.01 0.14 -0.09 -0.04 2.34 2.35 1d1dA8 ARG 100 H -0.00 -0.01 -0.40 -0.55 8.46 7.49 1d1dA8 ARG 100 HA -0.00 0.26 0.96 -0.75 4.34 4.80 1d1dA8 ARG 100 HB2 -0.01 -0.00 -0.11 -0.04 1.90 1.74 1d1dA8 ARG 100 HB3 -0.02 -0.00 -0.07 -0.04 1.80 1.67 1d1dA8 ARG 100 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.57 1d1dA8 ARG 100 HG3 -0.00 0.17 -0.07 -0.04 1.67 1.72 1d1dA8 ARG 100 HD2 -0.02 -0.09 -0.03 -0.04 3.22 3.05 1d1dA8 ARG 100 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 1d1dA8 THR 101 H -0.02 0.18 0.04 -0.55 8.28 7.93 1d1dA8 THR 101 HA -0.02 0.10 0.51 -0.75 4.39 4.23 1d1dA8 THR 101 HB -0.02 0.13 -0.49 -0.04 4.32 3.89 1d1dA8 THR 101 HG23 -0.10 0.00 -0.14 -0.04 1.22 0.93 1d1dA8 ASN 102 H -0.04 0.27 0.17 -0.55 8.53 8.38 1d1dA8 ASN 102 HA -0.06 0.25 0.72 -0.75 4.76 4.91 1d1dA8 ASN 102 HB2 -0.03 -0.01 0.03 -0.04 2.88 2.82 1d1dA8 ASN 102 HB3 -0.04 -0.20 0.03 -0.04 2.79 2.54 1d1dA8 ASN 102 HD21 -0.04 -0.15 0.12 -0.04 7.03 6.91 1d1dA8 ASN 102 HD22 -0.03 0.08 0.02 -0.04 7.74 7.77 1d1dA8 LEU 103 H -0.08 0.26 0.13 -0.55 8.37 8.14 1d1dA8 LEU 103 HA -0.13 0.16 0.39 -0.75 4.35 4.01 1d1dA8 LEU 103 HB2 -0.11 0.03 0.14 -0.04 1.64 1.66 1d1dA8 LEU 103 HB3 -0.11 0.03 -0.01 -0.04 1.64 1.51 1d1dA8 LEU 103 HG -0.23 0.02 -0.02 -0.04 1.64 1.37 1d1dA8 LEU 103 HD13 -0.17 0.00 -0.30 -0.04 0.93 0.42 1d1dA8 LEU 103 HD23 -0.16 0.03 -0.01 -0.04 0.89 0.71 1d1dA8 ASP 104 H -0.06 0.11 -0.12 -0.55 8.40 7.78 1d1dA8 ASP 104 HA -0.06 0.14 0.36 -0.75 4.63 4.32 1d1dA8 ASP 104 HB2 -0.04 0.07 0.07 -0.04 2.71 2.77 1d1dA8 ASP 104 HB3 -0.04 -0.02 0.02 -0.04 2.70 2.63 1d1dA8 ARG 105 H -0.04 0.06 -0.31 -0.55 8.46 7.62 1d1dA8 ARG 105 HA -0.02 -0.02 0.39 -0.75 4.34 3.94 1d1dA8 ARG 105 HB2 -0.03 -0.05 0.17 -0.04 1.90 1.95 1d1dA8 ARG 105 HB3 -0.01 0.11 -0.03 -0.04 1.80 1.82 1d1dA8 ARG 105 HG2 -0.01 0.09 0.02 -0.04 1.67 1.73 1d1dA8 ARG 105 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 1d1dA8 ARG 105 HD2 -0.02 -0.15 0.00 -0.04 3.22 3.01 1d1dA8 ARG 105 HD3 -0.02 0.09 0.00 -0.04 3.22 3.25 1d1dA8 LEU 106 H -0.06 0.46 -0.18 -0.55 8.37 8.05 1d1dA8 LEU 106 HA -0.00 0.08 0.44 -0.75 4.35 4.11 1d1dA8 LEU 106 HB2 -0.09 0.01 0.13 -0.04 1.64 1.65 1d1dA8 LEU 106 HB3 -0.10 0.01 0.01 -0.04 1.64 1.52 1d1dA8 LEU 106 HG -0.03 -0.04 -0.00 -0.04 1.64 1.52 1d1dA8 LEU 106 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.75 1d1dA8 LEU 106 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 1d1dA8 LYS 107 H -0.06 0.11 -0.60 -0.55 8.42 7.31 1d1dA8 LYS 107 HA -0.05 0.07 0.56 -0.75 4.32 4.14 1d1dA8 LYS 107 HB2 -0.07 -0.01 0.27 -0.04 1.87 2.02 1d1dA8 LYS 107 HB3 -0.04 -0.09 -0.02 -0.04 1.79 1.60 1d1dA8 LYS 107 HG2 -0.08 -0.03 -0.02 -0.04 1.46 1.28 1d1dA8 LYS 107 HG3 -0.19 0.03 -0.02 -0.04 1.46 1.24 1d1dA8 LYS 107 HD2 -0.17 0.05 -0.19 -0.04 1.69 1.34 1d1dA8 LYS 107 HD3 -0.09 -0.12 -0.15 -0.04 1.68 1.27 1d1dA8 LYS 107 HE2 -0.18 0.03 -0.05 -0.04 2.99 2.75 1d1dA8 LYS 107 HE3 -0.16 -0.02 -0.07 -0.04 2.99 2.70 1d1dA8 GLY 108 H -0.02 0.39 0.13 -0.55 8.43 8.39 1d1dA8 GLY 108 HA2 0.00 0.07 0.27 -0.51 4.01 3.85 1d1dA8 GLY 108 HA3 0.01 0.18 0.83 -0.51 4.01 4.52 1d1dA8 LEU 109 H -0.02 0.22 0.15 -0.55 8.37 8.18 1d1dA8 LEU 109 HA -0.02 0.21 0.79 -0.75 4.35 4.58 1d1dA8 LEU 109 HB2 -0.02 -0.00 -0.01 -0.04 1.64 1.56 1d1dA8 LEU 109 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.56 1d1dA8 LEU 109 HG -0.01 -0.02 0.06 -0.04 1.64 1.63 1d1dA8 LEU 109 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 1d1dA8 LEU 109 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 1d1dA8 ALA 110 H -0.01 0.05 -0.17 -0.55 8.40 7.73 1d1dA8 ALA 110 HA -0.01 0.05 0.38 -0.75 4.34 4.00 1d1dA8 ALA 110 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.40 1d1dA8 ASP 111 H -0.01 0.11 0.15 -0.55 8.40 8.10 1d1dA8 ASP 111 HA -0.01 0.05 0.41 -0.75 4.63 4.33 1d1dA8 ASP 111 HB2 -0.01 -0.03 0.18 -0.04 2.71 2.82 1d1dA8 ASP 111 HB3 -0.00 0.06 -0.03 -0.04 2.70 2.68 1d1dA8 GLY 112 H -0.00 0.15 0.18 -0.55 8.43 8.21 1d1dA8 GLY 112 HA2 -0.00 0.02 0.32 -0.51 4.01 3.84 1d1dA8 GLY 112 HA3 -0.00 0.18 0.62 -0.51 4.01 4.29 1d1dA8 MET 113 H -0.00 0.48 -0.39 -0.55 8.47 8.01 1d1dA8 MET 113 HA 0.00 0.17 0.79 -0.75 4.52 4.73 1d1dA8 MET 113 HB2 -0.00 0.06 -0.15 -0.04 2.15 2.02 1d1dA8 MET 113 HB3 0.00 0.01 -0.01 -0.04 2.03 1.99 1d1dA8 MET 113 HG2 0.01 0.02 0.05 -0.04 2.63 2.67 1d1dA8 MET 113 HG3 0.00 0.01 -0.33 -0.04 2.56 2.20 1d1dA8 MET 113 HE3 0.00 -0.05 0.04 -0.04 2.10 2.05 1d1dA8 VAL 114 H -0.00 0.07 -0.01 -0.55 8.24 7.75 1d1dA8 VAL 114 HA -0.01 0.14 0.57 -0.75 4.13 4.08 1d1dA8 VAL 114 HB -0.01 -0.06 0.06 -0.04 2.12 2.08 1d1dA8 VAL 114 HG13 -0.01 -0.01 0.00 -0.04 0.97 0.92 1d1dA8 VAL 114 HG23 -0.01 -0.03 -0.19 -0.04 0.95 0.68 1d1dA8 GLY 115 H -0.01 0.18 0.18 -0.55 8.43 8.24 1d1dA8 GLY 115 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1d1dA8 GLY 115 HA3 0.00 0.13 0.58 -0.51 4.01 4.22 1d1dA8 ASN 116 H 0.00 0.49 -0.38 -0.55 8.53 8.09 1d1dA8 ASN 116 HA 0.01 0.17 0.88 -0.75 4.76 5.07 1d1dA8 ASN 116 HB2 0.00 0.17 -0.07 -0.04 2.88 2.93 1d1dA8 ASN 116 HB3 0.00 -0.23 -0.04 -0.04 2.79 2.49 1d1dA8 ASN 116 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 1d1dA8 ASN 116 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.60 1d1dA8 PRO 117 HA 0.03 0.21 0.64 -0.51 4.44 4.81 1d1dA8 PRO 117 HB2 0.05 0.03 0.10 -0.04 2.28 2.42 1d1dA8 PRO 117 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 1d1dA8 PRO 117 HG2 0.03 -0.01 0.16 -0.04 2.03 2.18 1d1dA8 PRO 117 HG3 0.04 0.11 0.08 -0.04 2.03 2.22 1d1dA8 PRO 117 HD2 0.01 0.08 0.21 -0.04 3.68 3.95 1d1dA8 PRO 117 HD3 0.02 0.25 -0.02 -0.04 3.65 3.86 1d1dA8 GLN 118 H 0.02 0.19 0.13 -0.55 8.47 8.26 1d1dA8 GLN 118 HA 0.02 0.09 0.39 -0.75 4.36 4.11 1d1dA8 GLN 118 HB2 -0.00 -0.01 0.16 -0.04 2.15 2.25 1d1dA8 GLN 118 HB3 -0.02 0.08 -0.05 -0.04 2.02 1.99 1d1dA8 GLN 118 HG2 -0.02 0.06 0.02 -0.04 2.40 2.42 1d1dA8 GLN 118 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 1d1dA8 GLN 118 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 1d1dA8 GLN 118 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 1d1dA8 GLY 119 H -0.00 0.07 -0.25 -0.55 8.43 7.70 1d1dA8 GLY 119 HA2 -0.02 0.08 0.31 -0.51 4.01 3.88 1d1dA8 GLY 119 HA3 -0.01 0.10 0.19 -0.51 4.01 3.78 1d1dA8 GLN 120 H 0.01 0.15 -0.65 -0.55 8.47 7.44 1d1dA8 GLN 120 HA 0.01 0.04 0.44 -0.75 4.36 4.09 1d1dA8 GLN 120 HB2 0.01 0.15 0.36 -0.04 2.15 2.63 1d1dA8 GLN 120 HB3 0.02 0.09 0.45 -0.04 2.02 2.54 1d1dA8 GLN 120 HG2 0.02 -0.09 -0.03 -0.04 2.40 2.26 1d1dA8 GLN 120 HG3 0.02 -0.05 0.09 -0.04 2.39 2.40 1d1dA8 GLN 120 HE21 0.03 0.05 0.13 -0.04 6.97 7.13 1d1dA8 GLN 120 HE22 0.07 -0.13 0.08 -0.04 7.69 7.67 1d1dA8 ALA 121 H 0.03 0.50 -0.02 -0.55 8.40 8.36 1d1dA8 ALA 121 HA 0.05 0.04 0.48 -0.75 4.34 4.15 1d1dA8 ALA 121 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 1d1dA8 ALA 122 H 0.01 0.36 -0.35 -0.55 8.40 7.88 1d1dA8 ALA 122 HA 0.01 0.08 0.45 -0.75 4.34 4.12 1d1dA8 ALA 122 HB3 -0.03 -0.03 0.05 -0.04 1.41 1.35 1d1dA8 LEU 123 H 0.01 0.20 -0.63 -0.55 8.37 7.41 1d1dA8 LEU 123 HA 0.01 0.05 0.60 -0.75 4.35 4.25 1d1dA8 LEU 123 HB2 0.00 0.17 0.09 -0.04 1.64 1.86 1d1dA8 LEU 123 HB3 0.01 0.04 0.05 -0.04 1.64 1.70 1d1dA8 LEU 123 HG 0.00 -0.03 -0.01 -0.04 1.64 1.56 1d1dA8 LEU 123 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 1d1dA8 LEU 123 HD23 0.01 -0.02 0.06 -0.04 0.89 0.89 1d1dA8 LEU 124 H 0.03 0.28 -0.21 -0.55 8.37 7.92 1d1dA8 LEU 124 HA 0.02 -0.00 0.76 -0.75 4.35 4.38 1d1dA8 LEU 124 HB2 0.04 0.01 0.15 -0.04 1.64 1.80 1d1dA8 LEU 124 HB3 0.03 -0.08 0.05 -0.04 1.64 1.60 1d1dA8 LEU 124 HG 0.02 0.19 0.04 -0.04 1.64 1.85 1d1dA8 LEU 124 HD13 0.04 -0.05 -0.06 -0.04 0.93 0.82 1d1dA8 LEU 124 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1d1dA8 ARG 125 H 0.03 0.06 0.10 -0.55 8.46 8.09 1d1dA8 ARG 125 HA 0.04 0.11 0.24 -0.75 4.34 3.98 1d1dA8 ARG 125 HB2 0.04 0.08 0.03 -0.04 1.90 2.01 1d1dA8 ARG 125 HB3 0.03 -0.02 0.08 -0.04 1.80 1.84 1d1dA8 ARG 125 HG2 0.03 -0.01 -0.08 -0.04 1.67 1.57 1d1dA8 ARG 125 HG3 0.04 -0.24 -0.18 -0.04 1.67 1.25 1d1dA8 ARG 125 HD2 0.04 0.31 -0.12 -0.04 3.22 3.40 1d1dA8 ARG 125 HD3 0.04 -0.03 -0.41 -0.04 3.22 2.78 1d1dA8 PRO 126 HA 0.08 0.03 0.62 -0.51 4.44 4.66 1d1dA8 PRO 126 HB2 0.06 0.02 0.10 -0.04 2.28 2.42 1d1dA8 PRO 126 HB3 0.11 0.04 0.12 -0.04 2.02 2.26 1d1dA8 PRO 126 HG2 0.06 0.03 0.15 -0.04 2.03 2.23 1d1dA8 PRO 126 HG3 0.09 0.04 0.11 -0.04 2.03 2.23 1d1dA8 PRO 126 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 1d1dA8 PRO 126 HD3 0.06 0.16 0.19 -0.04 3.65 4.01 1d1dA8 GLY 127 H 0.06 0.03 0.21 -0.55 8.43 8.19 1d1dA8 GLY 127 HA2 0.05 0.03 0.36 -0.51 4.01 3.94 1d1dA8 GLY 127 HA3 0.04 0.28 0.54 -0.51 4.01 4.37 1d1dA8 GLU 128 H 0.05 0.45 -0.03 -0.55 8.60 8.54 1d1dA8 GLU 128 HA 0.06 0.02 0.37 -0.75 4.29 4.00 1d1dA8 GLU 128 HB2 0.05 0.16 0.08 -0.04 2.09 2.34 1d1dA8 GLU 128 HB3 0.05 -0.00 -0.00 -0.04 1.99 1.99 1d1dA8 GLU 128 HG2 0.03 -0.10 0.15 -0.04 2.34 2.39 1d1dA8 GLU 128 HG3 0.04 0.08 0.00 -0.04 2.34 2.42 1d1dA8 LEU 129 H 0.07 0.08 -0.17 -0.55 8.37 7.80 1d1dA8 LEU 129 HA 0.10 0.13 0.46 -0.75 4.35 4.29 1d1dA8 LEU 129 HB2 0.08 -0.05 0.08 -0.04 1.64 1.70 1d1dA8 LEU 129 HB3 0.09 0.19 0.12 -0.04 1.64 2.00 1d1dA8 LEU 129 HG 0.08 -0.04 0.10 -0.04 1.64 1.73 1d1dA8 LEU 129 HD13 0.10 0.00 0.01 -0.04 0.93 1.00 1d1dA8 LEU 129 HD23 0.09 0.02 0.01 -0.04 0.89 0.97 1d1dA8 VAL 130 H 0.07 0.16 -0.23 -0.55 8.24 7.69 1d1dA8 VAL 130 HA 0.07 0.08 0.41 -0.75 4.13 3.94 1d1dA8 VAL 130 HB 0.05 0.23 0.18 -0.04 2.12 2.55 1d1dA8 VAL 130 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 1d1dA8 VAL 130 HG23 0.04 0.01 0.03 -0.04 0.95 0.98 1d1dA8 ALA 131 H 0.08 0.35 -0.26 -0.55 8.40 8.03 1d1dA8 ALA 131 HA 0.11 0.02 0.38 -0.75 4.34 4.09 1d1dA8 ALA 131 HB3 0.09 0.05 0.12 -0.04 1.41 1.63 1d1dA8 ILE 132 H 0.13 0.41 -0.32 -0.55 8.25 7.93 1d1dA8 ILE 132 HA 0.30 0.02 0.48 -0.75 4.18 4.22 1d1dA8 ILE 132 HB 0.21 0.20 0.17 -0.04 1.89 2.43 1d1dA8 ILE 132 HG12 0.14 -0.06 0.05 -0.04 1.49 1.58 1d1dA8 ILE 132 HG13 0.13 0.26 0.15 -0.04 1.21 1.70 1d1dA8 ILE 132 HG23 0.58 -0.02 -0.00 -0.04 0.93 1.45 1d1dA8 ILE 132 HD13 0.16 -0.01 0.05 -0.04 0.88 1.03 1d1dA8 THR 133 H 0.14 0.44 -0.05 -0.55 8.28 8.27 1d1dA8 THR 133 HA 0.12 -0.00 0.46 -0.75 4.39 4.22 1d1dA8 THR 133 HB 0.07 0.08 0.14 -0.04 4.32 4.57 1d1dA8 THR 133 HG23 0.05 0.07 0.01 -0.04 1.22 1.30 1d1dA8 ALA 134 H 0.11 0.83 -0.00 -0.55 8.40 8.79 1d1dA8 ALA 134 HA 0.07 0.03 0.38 -0.75 4.34 4.08 1d1dA8 ALA 134 HB3 0.08 0.05 0.05 -0.04 1.41 1.54 1d1dA8 SER 135 H 0.17 0.51 -0.33 -0.55 8.46 8.26 1d1dA8 SER 135 HA 0.13 0.02 0.43 -0.75 4.49 4.31 1d1dA8 SER 135 HB2 0.22 0.29 0.22 -0.04 3.95 4.63 1d1dA8 SER 135 HB3 0.40 -0.01 -0.04 -0.04 3.93 4.24 1d1dA8 ALA 136 H 0.24 0.59 -0.19 -0.55 8.40 8.49 1d1dA8 ALA 136 HA 0.01 -0.00 0.45 -0.75 4.34 4.05 1d1dA8 ALA 136 HB3 0.18 0.07 0.12 -0.04 1.41 1.74 1d1dA8 LEU 137 H 0.14 0.68 -0.10 -0.55 8.37 8.55 1d1dA8 LEU 137 HA 0.15 0.02 0.48 -0.75 4.35 4.24 1d1dA8 LEU 137 HB2 0.06 0.13 0.14 -0.04 1.64 1.93 1d1dA8 LEU 137 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.58 1d1dA8 LEU 137 HG -0.03 -0.05 -0.03 -0.04 1.64 1.48 1d1dA8 LEU 137 HD13 0.02 0.04 -0.12 -0.04 0.93 0.82 1d1dA8 LEU 137 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.72 1d1dA8 GLN 138 H 0.12 0.45 -0.31 -0.55 8.47 8.19 1d1dA8 GLN 138 HA 0.09 0.03 0.45 -0.75 4.36 4.17 1d1dA8 GLN 138 HB2 0.09 0.11 0.25 -0.04 2.15 2.55 1d1dA8 GLN 138 HB3 0.06 -0.04 -0.03 -0.04 2.02 1.96 1d1dA8 GLN 138 HG2 0.05 -0.04 0.01 -0.04 2.40 2.38 1d1dA8 GLN 138 HG3 0.06 -0.02 0.01 -0.04 2.39 2.39 1d1dA8 GLN 138 HE21 0.07 -0.08 -0.17 -0.04 6.97 6.75 1d1dA8 GLN 138 HE22 0.07 0.36 -0.13 -0.04 7.69 7.94 1d1dA8 ALA 139 H 0.08 0.66 -0.14 -0.55 8.40 8.45 1d1dA8 ALA 139 HA -0.03 0.02 0.37 -0.75 4.34 3.95 1d1dA8 ALA 139 HB3 -0.52 0.03 -0.03 -0.04 1.41 0.85 1d1dA8 PHE 140 H 0.39 0.40 -0.37 -0.55 8.34 8.21 1d1dA8 PHE 140 HA 0.39 0.03 0.43 -0.75 4.62 4.72 1d1dA8 PHE 140 HB2 0.27 0.15 0.19 -0.04 3.15 3.72 1d1dA8 PHE 140 HB3 0.13 0.13 0.25 -0.04 3.06 3.53 1d1dA8 PHE 140 HD2 0.04 -0.00 -0.26 -0.04 7.28 7.01 1d1dA8 PHE 140 HE2 -0.01 0.09 -0.04 -0.04 7.38 7.37 1d1dA8 PHE 140 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 1d1dA8 ARG 141 H 0.37 0.58 0.04 -0.55 8.46 8.89 1d1dA8 ARG 141 HA 0.33 0.04 0.36 -0.75 4.34 4.32 1d1dA8 ARG 141 HB2 0.11 -0.04 0.07 -0.04 1.90 2.00 1d1dA8 ARG 141 HB3 0.14 0.01 0.14 -0.04 1.80 2.05 1d1dA8 ARG 141 HG2 0.14 0.18 0.21 -0.04 1.67 2.16 1d1dA8 ARG 141 HG3 0.10 0.06 -0.13 -0.04 1.67 1.66 1d1dA8 ARG 141 HD2 0.06 -0.04 -0.00 -0.04 3.22 3.20 1d1dA8 ARG 141 HD3 0.06 -0.04 0.01 -0.04 3.22 3.21 1d1dA8 GLU 142 H 0.14 0.25 -0.92 -0.55 8.60 7.52 1d1dA8 GLU 142 HA 0.05 0.02 0.43 -0.75 4.29 4.04 1d1dA8 GLU 142 HB2 0.04 0.21 0.14 -0.04 2.09 2.44 1d1dA8 GLU 142 HB3 0.03 0.19 0.12 -0.04 1.99 2.28 1d1dA8 GLU 142 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 1d1dA8 GLU 142 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 1d1dA8 VAL 143 H 0.07 0.61 -0.07 -0.55 8.24 8.30 1d1dA8 VAL 143 HA 0.02 0.02 0.56 -0.75 4.13 3.98 1d1dA8 VAL 143 HB -0.04 0.19 0.23 -0.04 2.12 2.46 1d1dA8 VAL 143 HG13 -0.05 -0.01 -0.04 -0.04 0.97 0.83 1d1dA8 VAL 143 HG23 0.08 0.02 -0.16 -0.04 0.95 0.85 1d1dA8 ALA 144 H 0.04 0.33 -0.15 -0.55 8.40 8.08 1d1dA8 ALA 144 HA 0.00 0.06 0.45 -0.75 4.34 4.10 1d1dA8 ALA 144 HB3 0.11 0.00 0.05 -0.04 1.41 1.53 1d1dA8 ARG 145 H 0.06 0.70 -0.04 -0.55 8.46 8.63 1d1dA8 ARG 145 HA 0.03 0.03 0.40 -0.75 4.34 4.04 1d1dA8 ARG 145 HB2 0.05 0.24 0.16 -0.04 1.90 2.31 1d1dA8 ARG 145 HB3 0.03 -0.01 -0.06 -0.04 1.80 1.72 1d1dA8 ARG 145 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.59 1d1dA8 ARG 145 HG3 0.02 -0.01 0.06 -0.04 1.67 1.71 1d1dA8 ARG 145 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 1d1dA8 ARG 145 HD3 0.05 0.00 -0.00 -0.04 3.22 3.23 1d1dA8 LEU 146 H 0.02 0.29 -0.46 -0.55 8.37 7.68 1d1dA8 LEU 146 HA 0.01 -0.09 0.35 -0.75 4.35 3.87 1d1dA8 LEU 146 HB2 0.01 0.06 0.21 -0.04 1.64 1.88 1d1dA8 LEU 146 HB3 0.01 0.15 0.21 -0.04 1.64 1.97 1d1dA8 LEU 146 HG 0.00 -0.01 -0.27 -0.04 1.64 1.33 1d1dA8 LEU 146 HD13 0.01 -0.04 -0.00 -0.04 0.93 0.85 1d1dA8 LEU 146 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 1d1dA8 ALA 147 H 0.00 0.44 -0.14 -0.55 8.40 8.16 1d1dA8 ALA 147 HA -0.00 0.06 0.33 -0.75 4.34 3.98 1d1dA8 ALA 147 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.36 1d1dA8 GLU 148 H -0.01 0.13 0.19 -0.55 8.60 8.36 1d1dA8 GLU 148 HA -0.01 0.29 1.03 -0.75 4.29 4.84 1d1dA8 GLU 148 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 1d1dA8 GLU 148 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.01 1d1dA8 GLU 148 HG2 -0.02 -0.12 -0.02 -0.04 2.34 2.13 1d1dA8 GLU 148 HG3 -0.02 -0.00 -0.09 -0.04 2.34 2.19 1d1dA8 PRO 149 HA -0.04 0.14 0.49 -0.51 4.44 4.52 1d1dA8 PRO 149 HB2 -0.03 0.01 0.22 -0.04 2.28 2.44 1d1dA8 PRO 149 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1d1dA8 PRO 149 HG2 -0.01 0.02 0.10 -0.04 2.03 2.09 1d1dA8 PRO 149 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1d1dA8 PRO 149 HD2 -0.01 0.09 0.13 -0.04 3.68 3.84 1d1dA8 PRO 149 HD3 -0.01 0.20 0.23 -0.04 3.65 4.02 1d1dA8 ALA 150 H -0.05 0.67 -0.08 -0.55 8.40 8.39 1d1dA8 ALA 150 HA -0.08 0.15 0.81 -0.75 4.34 4.46 1d1dA8 ALA 150 HB3 -0.05 0.00 -0.03 -0.04 1.41 1.29 1d1dA8 GLY 151 H -0.17 0.13 0.11 -0.55 8.43 7.96 1d1dA8 GLY 151 HA2 -0.30 0.29 0.83 -0.51 4.01 4.32 1d1dA8 GLY 151 HA3 -0.53 -0.03 0.32 -0.51 4.01 3.25 1d1dA8 PRO 152 HA -0.08 0.19 0.57 -0.51 4.44 4.61 1d1dA8 PRO 152 HB2 0.12 0.10 -0.06 -0.04 2.28 2.40 1d1dA8 PRO 152 HB3 -0.02 0.11 0.10 -0.04 2.02 2.16 1d1dA8 PRO 152 HG2 -0.17 0.02 0.08 -0.04 2.03 1.92 1d1dA8 PRO 152 HG3 -0.13 0.08 0.12 -0.04 2.03 2.06 1d1dA8 PRO 152 HD2 -1.40 0.03 0.24 -0.04 3.68 2.51 1d1dA8 PRO 152 HD3 -0.48 0.24 0.25 -0.04 3.65 3.61 1d1dA8 TRP 153 H -0.55 0.14 0.05 -0.55 7.97 7.07 1d1dA8 TRP 153 HA 0.00 0.21 0.70 -0.75 4.62 4.78 1d1dA8 TRP 153 HB2 -0.01 0.05 0.05 -0.04 3.23 3.29 1d1dA8 TRP 153 HB3 -0.02 0.01 -0.02 -0.04 3.23 3.16 1d1dA8 TRP 153 HD1 0.02 0.09 -0.27 -0.04 7.22 7.03 1d1dA8 TRP 153 HE1 0.00 0.04 -0.05 -0.04 10.20 10.15 1d1dA8 TRP 153 HE3 -0.01 0.03 -0.10 -0.04 7.59 7.47 1d1dA8 TRP 153 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.41 1d1dA8 TRP 153 HZ3 -0.01 0.00 -0.10 -0.04 7.13 6.98 1d1dA8 TRP 153 HH2 -0.01 0.09 -0.05 -0.04 7.19 7.18 1d1dA8 ALA 154 H -0.60 -0.08 -0.27 -0.55 8.40 6.91 1d1dA8 ALA 154 HA 0.02 0.16 0.35 -0.75 4.34 4.13 1d1dA8 ALA 154 HB3 -0.24 -0.02 0.05 -0.04 1.41 1.16 1d1dA8 ASP 155 H -0.06 0.14 -0.62 -0.55 8.40 7.32 1d1dA8 ASP 155 HA 0.02 0.09 0.43 -0.75 4.63 4.42 1d1dA8 ASP 155 HB2 -0.02 0.18 0.07 -0.04 2.71 2.90 1d1dA8 ASP 155 HB3 0.03 0.00 -0.10 -0.04 2.70 2.59 1d1dA8 ILE 156 H 0.12 0.15 -0.75 -0.55 8.25 7.22 1d1dA8 ILE 156 HA 0.23 0.06 0.73 -0.75 4.18 4.43 1d1dA8 ILE 156 HB 0.16 0.03 0.14 -0.04 1.89 2.18 1d1dA8 ILE 156 HG12 0.08 -0.01 -0.08 -0.04 1.49 1.43 1d1dA8 ILE 156 HG13 0.11 0.02 0.16 -0.04 1.21 1.45 1d1dA8 ILE 156 HG23 -0.13 -0.03 -0.11 -0.04 0.93 0.62 1d1dA8 ILE 156 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.88 1d1dA8 THR 157 H 0.36 0.19 0.14 -0.55 8.28 8.42 1d1dA8 THR 157 HA 0.29 0.17 0.85 -0.75 4.39 4.96 1d1dA8 THR 157 HB 0.07 -0.04 -0.01 -0.04 4.32 4.30 1d1dA8 THR 157 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1d1dA8 GLN 158 H -0.19 0.23 0.09 -0.55 8.47 8.06 1d1dA8 GLN 158 HA -2.17 -0.00 0.58 -0.75 4.36 2.01 1d1dA8 GLN 158 HB2 -0.18 -0.02 0.01 -0.04 2.15 1.92 1d1dA8 GLN 158 HB3 -0.21 0.13 0.12 -0.04 2.02 2.02 1d1dA8 GLN 158 HG2 -0.58 -0.04 0.03 -0.04 2.40 1.78 1d1dA8 GLN 158 HG3 0.00 -0.06 -0.01 -0.04 2.39 2.29 1d1dA8 GLN 158 HE21 0.07 -0.13 0.01 -0.04 6.97 6.88 1d1dA8 GLN 158 HE22 -0.09 -0.05 -0.10 -0.04 7.69 7.42 1d1dA8 GLY 159 H -0.42 0.14 0.25 -0.55 8.43 7.85 1d1dA8 GLY 159 HA2 -0.13 0.27 0.94 -0.51 4.01 4.58 1d1dA8 GLY 159 HA3 -0.12 -0.00 0.33 -0.51 4.01 3.71 1d1dA8 PRO 160 HA -0.05 0.14 0.54 -0.51 4.44 4.55 1d1dA8 PRO 160 HB2 -0.03 0.06 0.03 -0.04 2.28 2.29 1d1dA8 PRO 160 HB3 -0.04 -0.02 0.12 -0.04 2.02 2.04 1d1dA8 PRO 160 HG2 -0.03 0.06 0.08 -0.04 2.03 2.10 1d1dA8 PRO 160 HG3 -0.04 0.05 0.10 -0.04 2.03 2.10 1d1dA8 PRO 160 HD2 -0.05 0.09 0.25 -0.04 3.68 3.93 1d1dA8 PRO 160 HD3 -0.07 0.23 0.26 -0.04 3.65 4.03 1d1dA8 SER 161 H -0.04 0.10 -0.15 -0.55 8.46 7.82 1d1dA8 SER 161 HA -0.01 0.14 0.51 -0.75 4.49 4.38 1d1dA8 SER 161 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 1d1dA8 SER 161 HB3 -0.01 0.01 0.07 -0.04 3.93 3.95 1d1dA8 GLU 162 H -0.03 0.17 -0.52 -0.55 8.60 7.67 1d1dA8 GLU 162 HA 0.02 0.18 0.97 -0.75 4.29 4.70 1d1dA8 GLU 162 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1d1dA8 GLU 162 HB3 0.08 -0.00 0.01 -0.04 1.99 2.04 1d1dA8 GLU 162 HG2 0.06 0.04 -0.04 -0.04 2.34 2.35 1d1dA8 GLU 162 HG3 0.02 0.03 -0.42 -0.04 2.34 1.92 1d1dA8 SER 163 H 0.03 0.14 0.11 -0.55 8.46 8.20 1d1dA8 SER 163 HA 0.03 0.14 0.39 -0.75 4.49 4.30 1d1dA8 SER 163 HB2 0.01 0.14 0.12 -0.04 3.95 4.19 1d1dA8 SER 163 HB3 0.02 0.06 0.18 -0.04 3.93 4.15 1d1dA8 PHE 164 H 0.14 0.20 0.21 -0.55 8.34 8.34 1d1dA8 PHE 164 HA -0.09 0.17 0.41 -0.75 4.62 4.36 1d1dA8 PHE 164 HB2 -0.13 0.11 0.11 -0.04 3.15 3.21 1d1dA8 PHE 164 HB3 -0.09 -0.05 0.19 -0.04 3.06 3.06 1d1dA8 PHE 164 HD2 -0.28 0.01 -0.02 -0.04 7.28 6.96 1d1dA8 PHE 164 HE2 -0.94 0.03 -0.02 -0.04 7.38 6.41 1d1dA8 PHE 164 HZ -0.04 -0.06 -0.15 -0.04 7.32 7.03 1d1dA8 VAL 165 H -0.17 0.14 -0.04 -0.55 8.24 7.62 1d1dA8 VAL 165 HA -0.73 0.09 0.39 -0.75 4.13 3.12 1d1dA8 VAL 165 HB -0.23 0.02 0.09 -0.04 2.12 1.96 1d1dA8 VAL 165 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.68 1d1dA8 VAL 165 HG23 -0.20 0.02 -0.02 -0.04 0.95 0.71 1d1dA8 ASP 166 H -0.06 -0.01 -0.47 -0.55 8.40 7.31 1d1dA8 ASP 166 HA -0.04 0.09 0.36 -0.75 4.63 4.28 1d1dA8 ASP 166 HB2 0.03 0.03 0.14 -0.04 2.71 2.86 1d1dA8 ASP 166 HB3 0.03 0.06 -0.04 -0.04 2.70 2.71 1d1dA8 PHE 167 H 0.13 0.82 -0.10 -0.55 8.34 8.63 1d1dA8 PHE 167 HA 0.01 0.04 0.42 -0.75 4.62 4.33 1d1dA8 PHE 167 HB2 0.01 0.01 0.02 -0.04 3.15 3.15 1d1dA8 PHE 167 HB3 -0.02 0.11 0.13 -0.04 3.06 3.24 1d1dA8 PHE 167 HD2 0.05 0.00 -0.11 -0.04 7.28 7.18 1d1dA8 PHE 167 HE2 0.21 0.01 -0.21 -0.04 7.38 7.34 1d1dA8 PHE 167 HZ 0.15 0.18 -0.82 -0.04 7.32 6.80 1d1dA8 ALA 168 H -0.10 0.66 -0.17 -0.55 8.40 8.24 1d1dA8 ALA 168 HA 0.20 0.02 0.37 -0.75 4.34 4.17 1d1dA8 ALA 168 HB3 -0.31 0.02 0.07 -0.04 1.41 1.14 1d1dA8 ASN 169 H -0.09 0.43 -0.41 -0.55 8.53 7.92 1d1dA8 ASN 169 HA -0.04 0.03 0.42 -0.75 4.76 4.42 1d1dA8 ASN 169 HB2 -0.05 0.25 0.21 -0.04 2.88 3.25 1d1dA8 ASN 169 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.66 1d1dA8 ASN 169 HD21 -0.04 -0.02 -0.00 -0.04 7.03 6.92 1d1dA8 ASN 169 HD22 -0.03 -0.02 0.04 -0.04 7.74 7.69 1d1dA8 ARG 170 H -0.09 0.40 -0.08 -0.55 8.46 8.14 1d1dA8 ARG 170 HA -0.05 0.04 0.38 -0.75 4.34 3.95 1d1dA8 ARG 170 HB2 -0.16 0.09 0.18 -0.04 1.90 1.97 1d1dA8 ARG 170 HB3 -0.08 0.00 -0.01 -0.04 1.80 1.68 1d1dA8 ARG 170 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.63 1d1dA8 ARG 170 HG3 -0.01 0.09 0.06 -0.04 1.67 1.77 1d1dA8 ARG 170 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.16 1d1dA8 ARG 170 HD3 0.06 0.00 -0.01 -0.04 3.22 3.24 1d1dA8 LEU 171 H -0.27 0.63 -0.24 -0.55 8.37 7.95 1d1dA8 LEU 171 HA -0.12 0.07 0.49 -0.75 4.35 4.03 1d1dA8 LEU 171 HB2 -0.52 0.18 0.06 -0.04 1.64 1.31 1d1dA8 LEU 171 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.59 1d1dA8 LEU 171 HG -0.09 0.02 0.02 -0.04 1.64 1.56 1d1dA8 LEU 171 HD13 0.22 0.02 -0.11 -0.04 0.93 1.02 1d1dA8 LEU 171 HD23 -0.02 -0.04 -0.04 -0.04 0.89 0.76 1d1dA8 ILE 172 H -0.05 0.82 0.02 -0.55 8.25 8.50 1d1dA8 ILE 172 HA -0.07 -0.07 0.42 -0.75 4.18 3.70 1d1dA8 ILE 172 HB -0.03 0.10 0.22 -0.04 1.89 2.14 1d1dA8 ILE 172 HG12 -0.03 -0.13 0.11 -0.04 1.49 1.39 1d1dA8 ILE 172 HG13 0.03 0.03 0.18 -0.04 1.21 1.40 1d1dA8 ILE 172 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.81 1d1dA8 ILE 172 HD13 0.04 -0.04 -0.09 -0.04 0.88 0.75 1d1dA8 LYS 173 H -0.04 0.65 -0.31 -0.55 8.42 8.16 1d1dA8 LYS 173 HA -0.01 0.01 0.42 -0.75 4.32 3.97 1d1dA8 LYS 173 HB2 -0.02 0.12 0.16 -0.04 1.87 2.09 1d1dA8 LYS 173 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.69 1d1dA8 LYS 173 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1d1dA8 LYS 173 HG3 -0.02 0.04 0.00 -0.04 1.46 1.45 1d1dA8 LYS 173 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.64 1d1dA8 LYS 173 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1d1dA8 LYS 173 HE2 -0.02 0.00 -0.09 -0.04 2.99 2.84 1d1dA8 LYS 173 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1d1dA8 ALA 174 H -0.01 0.35 -0.36 -0.55 8.40 7.84 1d1dA8 ALA 174 HA 0.06 0.06 0.40 -0.75 4.34 4.10 1d1dA8 ALA 174 HB3 0.09 0.01 0.06 -0.04 1.41 1.53 1d1dA8 VAL 175 H 0.01 0.76 0.02 -0.55 8.24 8.48 1d1dA8 VAL 175 HA 0.10 -0.04 0.34 -0.75 4.13 3.78 1d1dA8 VAL 175 HB -0.13 0.07 0.13 -0.04 2.12 2.15 1d1dA8 VAL 175 HG13 -0.29 -0.02 -0.09 -0.04 0.97 0.53 1d1dA8 VAL 175 HG23 -0.35 -0.03 -0.06 -0.04 0.95 0.47 1d1dA8 GLU 176 H -0.02 0.75 -0.13 -0.55 8.60 8.65 1d1dA8 GLU 176 HA -0.02 -0.04 0.38 -0.75 4.29 3.86 1d1dA8 GLU 176 HB2 -0.01 0.16 0.21 -0.04 2.09 2.40 1d1dA8 GLU 176 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 1d1dA8 GLU 176 HG2 -0.04 -0.07 0.07 -0.04 2.34 2.27 1d1dA8 GLU 176 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 1d1dA8 GLY 177 H 0.04 0.32 -0.63 -0.55 8.43 7.60 1d1dA8 GLY 177 HA2 0.03 0.07 0.74 -0.51 4.01 4.34 1d1dA8 GLY 177 HA3 0.03 -0.05 0.36 -0.51 4.01 3.85 1d1dA8 SER 178 H 0.08 0.57 -0.42 -0.55 8.46 8.14 1d1dA8 SER 178 HA 0.13 0.15 1.00 -0.75 4.49 5.01 1d1dA8 SER 178 HB2 0.47 -0.17 0.09 -0.04 3.95 4.30 1d1dA8 SER 178 HB3 0.34 0.19 -0.05 -0.04 3.93 4.37 1d1dA8 ASP 179 H 0.16 0.11 0.10 -0.55 8.40 8.23 1d1dA8 ASP 179 HA 0.08 0.19 0.69 -0.75 4.63 4.83 1d1dA8 ASP 179 HB2 0.08 -0.03 0.26 -0.04 2.71 2.98 1d1dA8 ASP 179 HB3 0.06 -0.00 0.11 -0.04 2.70 2.84 1d1dA8 LEU 180 H 0.07 0.49 0.09 -0.55 8.37 8.47 1d1dA8 LEU 180 HA 0.11 0.19 0.93 -0.75 4.35 4.82 1d1dA8 LEU 180 HB2 -0.05 0.11 -0.06 -0.04 1.64 1.61 1d1dA8 LEU 180 HB3 -0.09 -0.06 -0.05 -0.04 1.64 1.40 1d1dA8 LEU 180 HG 0.39 -0.01 -0.35 -0.04 1.64 1.63 1d1dA8 LEU 180 HD13 -1.19 -0.02 -0.10 -0.04 0.93 -0.42 1d1dA8 LEU 180 HD23 0.09 -0.00 0.04 -0.04 0.89 0.98 1d1dA8 PRO 181 HA 0.01 0.22 0.54 -0.51 4.44 4.70 1d1dA8 PRO 181 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 1d1dA8 PRO 181 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 1d1dA8 PRO 181 HG2 -0.01 -0.08 0.08 -0.04 2.03 1.98 1d1dA8 PRO 181 HG3 0.02 0.11 0.07 -0.04 2.03 2.20 1d1dA8 PRO 181 HD2 -0.01 -0.00 0.22 -0.04 3.68 3.84 1d1dA8 PRO 181 HD3 0.06 0.25 0.23 -0.04 3.65 4.14 1d1dA8 PRO 182 HA -0.03 0.13 0.53 -0.51 4.44 4.57 1d1dA8 PRO 182 HB2 -0.01 0.03 0.26 -0.04 2.28 2.51 1d1dA8 PRO 182 HB3 -0.01 0.07 0.15 -0.04 2.02 2.18 1d1dA8 PRO 182 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 1d1dA8 PRO 182 HG3 -0.00 0.06 0.12 -0.04 2.03 2.17 1d1dA8 PRO 182 HD2 -0.00 0.08 0.14 -0.04 3.68 3.85 1d1dA8 PRO 182 HD3 0.00 0.17 0.23 -0.04 3.65 4.01 1d1dA8 SER 183 H -0.04 0.35 0.07 -0.55 8.46 8.29 1d1dA8 SER 183 HA -0.04 0.11 0.36 -0.75 4.49 4.16 1d1dA8 SER 183 HB2 -0.02 0.23 -0.27 -0.04 3.95 3.85 1d1dA8 SER 183 HB3 -0.02 -0.05 -0.17 -0.04 3.93 3.65 1d1dA8 ALA 184 H -0.05 0.24 0.06 -0.55 8.40 8.10 1d1dA8 ALA 184 HA -0.09 0.14 0.61 -0.75 4.34 4.25 1d1dA8 ALA 184 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 1d1dA8 ARG 185 H -0.10 0.05 -0.21 -0.55 8.46 7.65 1d1dA8 ARG 185 HA -0.23 0.08 0.59 -0.75 4.34 4.03 1d1dA8 ARG 185 HB2 -0.08 -0.02 0.16 -0.04 1.90 1.91 1d1dA8 ARG 185 HB3 -0.10 0.03 0.09 -0.04 1.80 1.78 1d1dA8 ARG 185 HG2 -0.14 -0.00 -0.09 -0.04 1.67 1.39 1d1dA8 ARG 185 HG3 -0.09 0.10 -0.10 -0.04 1.67 1.54 1d1dA8 ARG 185 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1d1dA8 ARG 185 HD3 -0.03 0.13 -0.01 -0.04 3.22 3.27 1d1dA8 ALA 186 H -0.20 0.18 -0.08 -0.55 8.40 7.76 1d1dA8 ALA 186 HA -0.12 -0.00 0.44 -0.75 4.34 3.91 1d1dA8 ALA 186 HB3 -0.07 0.05 -0.07 -0.04 1.41 1.28 1d1dA8 PRO 187 HA -0.10 0.13 0.57 -0.51 4.44 4.52 1d1dA8 PRO 187 HB2 -0.07 0.04 0.02 -0.04 2.28 2.22 1d1dA8 PRO 187 HB3 -0.06 0.10 0.12 -0.04 2.02 2.14 1d1dA8 PRO 187 HG2 -0.08 -0.01 0.14 -0.04 2.03 2.04 1d1dA8 PRO 187 HG3 -0.06 0.13 0.11 -0.04 2.03 2.17 1d1dA8 PRO 187 HD2 -0.13 -0.03 -0.18 -0.04 3.68 3.30 1d1dA8 PRO 187 HD3 -0.08 0.25 0.03 -0.04 3.65 3.81 1d1dA8 VAL 188 H -0.22 0.29 0.04 -0.55 8.24 7.80 1d1dA8 VAL 188 HA -0.19 0.13 0.46 -0.75 4.13 3.77 1d1dA8 VAL 188 HB -0.50 0.09 0.23 -0.04 2.12 1.89 1d1dA8 VAL 188 HG13 -1.03 -0.01 -0.07 -0.04 0.97 -0.18 1d1dA8 VAL 188 HG23 -0.22 -0.02 0.10 -0.04 0.95 0.77 1d1dA8 ILE 189 H -0.32 0.06 -0.33 -0.55 8.25 7.11 1d1dA8 ILE 189 HA -0.36 0.14 0.41 -0.75 4.18 3.61 1d1dA8 ILE 189 HB -0.28 0.11 0.09 -0.04 1.89 1.77 1d1dA8 ILE 189 HG12 -0.19 0.03 -0.19 -0.04 1.49 1.09 1d1dA8 ILE 189 HG13 -0.34 -0.06 -0.07 -0.04 1.21 0.69 1d1dA8 ILE 189 HG23 -0.35 0.00 -0.11 -0.04 0.93 0.43 1d1dA8 ILE 189 HD13 -0.15 0.01 -0.02 -0.04 0.88 0.67 1d1dA8 ILE 190 H -0.33 0.37 -0.17 -0.55 8.25 7.57 1d1dA8 ILE 190 HA -0.76 -0.00 0.39 -0.75 4.18 3.06 1d1dA8 ILE 190 HB -0.12 0.11 0.07 -0.04 1.89 1.91 1d1dA8 ILE 190 HG12 0.05 -0.10 -0.13 -0.04 1.49 1.26 1d1dA8 ILE 190 HG13 -0.18 -0.00 -0.13 -0.04 1.21 0.86 1d1dA8 ILE 190 HG23 0.06 0.00 -0.09 -0.04 0.93 0.86 1d1dA8 ILE 190 HD13 -0.01 0.06 -0.49 -0.04 0.88 0.41 1d1dA8 ASP 191 H -0.19 0.55 -0.34 -0.55 8.40 7.88 1d1dA8 ASP 191 HA -0.02 0.03 0.30 -0.75 4.63 4.18 1d1dA8 ASP 191 HB2 -0.10 0.03 0.24 -0.04 2.71 2.84 1d1dA8 ASP 191 HB3 -0.01 -0.01 -0.09 -0.04 2.70 2.55 1d1dA8 CYS 192 H -0.15 0.32 -0.48 -0.55 8.50 7.64 1d1dA8 CYS 192 HA 0.13 0.07 0.38 -0.75 4.58 4.40 1d1dA8 CYS 192 HB2 0.01 0.16 0.18 -0.04 2.97 3.27 1d1dA8 CYS 192 HB3 0.35 -0.03 -0.01 -0.04 2.97 3.23 1d1dA8 PHE 193 H -0.01 0.35 -0.18 -0.55 8.34 7.94 1d1dA8 PHE 193 HA 0.13 -0.02 0.31 -0.75 4.62 4.29 1d1dA8 PHE 193 HB2 0.08 0.24 0.17 -0.04 3.15 3.60 1d1dA8 PHE 193 HB3 0.03 -0.04 -0.01 -0.04 3.06 3.00 1d1dA8 PHE 193 HD2 0.31 -0.05 -0.06 -0.04 7.28 7.44 1d1dA8 PHE 193 HE2 0.17 -0.08 -0.08 -0.04 7.38 7.35 1d1dA8 PHE 193 HZ 0.03 -0.04 0.00 -0.04 7.32 7.27 1d1dA8 ARG 194 H 0.15 0.54 -0.18 -0.55 8.46 8.41 1d1dA8 ARG 194 HA 0.06 0.03 0.47 -0.75 4.34 4.14 1d1dA8 ARG 194 HB2 0.04 -0.03 0.13 -0.04 1.90 2.00 1d1dA8 ARG 194 HB3 0.07 -0.06 0.05 -0.04 1.80 1.82 1d1dA8 ARG 194 HG2 0.04 0.10 0.08 -0.04 1.67 1.84 1d1dA8 ARG 194 HG3 0.04 0.03 -0.27 -0.04 1.67 1.43 1d1dA8 ARG 194 HD2 0.03 -0.02 -0.10 -0.04 3.22 3.09 1d1dA8 ARG 194 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.07 1d1dA8 GLN 195 H 0.12 0.24 -1.04 -0.55 8.47 7.24 1d1dA8 GLN 195 HA 0.05 0.03 0.62 -0.75 4.36 4.31 1d1dA8 GLN 195 HB2 0.10 0.06 0.32 -0.04 2.15 2.59 1d1dA8 GLN 195 HB3 0.11 -0.02 0.08 -0.04 2.02 2.15 1d1dA8 GLN 195 HG2 0.09 -0.05 0.01 -0.04 2.40 2.40 1d1dA8 GLN 195 HG3 0.06 -0.05 0.09 -0.04 2.39 2.46 1d1dA8 GLN 195 HE21 0.04 0.01 0.01 -0.04 6.97 6.99 1d1dA8 GLN 195 HE22 0.04 -0.08 -0.04 -0.04 7.69 7.56 1d1dA8 LYS 196 H 0.08 0.34 -0.15 -0.55 8.42 8.13 1d1dA8 LYS 196 HA 0.01 -0.01 0.32 -0.75 4.32 3.88 1d1dA8 LYS 196 HB2 0.00 -0.09 0.13 -0.04 1.87 1.87 1d1dA8 LYS 196 HB3 0.02 0.27 0.07 -0.04 1.79 2.11 1d1dA8 LYS 196 HG2 0.06 0.00 -0.03 -0.04 1.46 1.45 1d1dA8 LYS 196 HG3 0.00 0.00 0.17 -0.04 1.46 1.60 1d1dA8 LYS 196 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 1d1dA8 LYS 196 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1d1dA8 LYS 196 HE2 0.10 -0.00 -0.04 -0.04 2.99 3.01 1d1dA8 LYS 196 HE3 0.08 0.03 -0.02 -0.04 2.99 3.04 1d1dA8 SER 197 H -0.01 0.26 -0.03 -0.55 8.46 8.13 1d1dA8 SER 197 HA -0.09 0.16 0.75 -0.75 4.49 4.56 1d1dA8 SER 197 HB2 -0.13 -0.13 0.04 -0.04 3.95 3.69 1d1dA8 SER 197 HB3 0.01 0.03 -0.05 -0.04 3.93 3.88 1d1dA8 GLN 198 H -0.07 0.17 -0.03 -0.55 8.47 7.99 1d1dA8 GLN 198 HA -0.06 0.09 0.37 -0.75 4.36 4.01 1d1dA8 GLN 198 HB2 -0.11 -0.26 0.03 -0.04 2.15 1.77 1d1dA8 GLN 198 HB3 -0.07 0.04 0.13 -0.04 2.02 2.08 1d1dA8 GLN 198 HG2 -0.12 -0.14 -0.76 -0.04 2.40 1.34 1d1dA8 GLN 198 HG3 -0.12 0.01 -0.15 -0.04 2.39 2.09 1d1dA8 GLN 198 HE21 -0.09 -0.02 -0.11 -0.04 6.97 6.71 1d1dA8 GLN 198 HE22 -0.07 -0.02 -0.07 -0.04 7.69 7.49 1d1dA8 PRO 199 HA -0.03 0.21 0.55 -0.51 4.44 4.65 1d1dA8 PRO 199 HB2 -0.03 0.07 0.01 -0.04 2.28 2.29 1d1dA8 PRO 199 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 1d1dA8 PRO 199 HG2 -0.03 0.04 0.13 -0.04 2.03 2.13 1d1dA8 PRO 199 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 1d1dA8 PRO 199 HD2 -0.05 0.05 0.26 -0.04 3.68 3.91 1d1dA8 PRO 199 HD3 -0.04 0.16 0.22 -0.04 3.65 3.95 1d1dA8 ASP 200 H -0.05 0.15 0.08 -0.55 8.40 8.03 1d1dA8 ASP 200 HA -0.05 0.14 0.44 -0.75 4.63 4.40 1d1dA8 ASP 200 HB2 -0.08 0.00 0.03 -0.04 2.71 2.62 1d1dA8 ASP 200 HB3 -0.06 0.09 0.04 -0.04 2.70 2.73 1d1dA8 ILE 201 H -0.12 0.04 -0.19 -0.55 8.25 7.44 1d1dA8 ILE 201 HA -0.23 0.02 0.35 -0.75 4.18 3.57 1d1dA8 ILE 201 HB -0.19 0.28 0.03 -0.04 1.89 1.97 1d1dA8 ILE 201 HG12 -0.18 -0.09 -0.01 -0.04 1.49 1.17 1d1dA8 ILE 201 HG13 -0.25 -0.01 -0.05 -0.04 1.21 0.85 1d1dA8 ILE 201 HG23 -0.48 -0.02 -0.11 -0.04 0.93 0.28 1d1dA8 ILE 201 HD13 -0.50 -0.00 -0.02 -0.04 0.88 0.31 1d1dA8 GLN 202 H -0.08 0.11 -0.72 -0.55 8.47 7.24 1d1dA8 GLN 202 HA -0.03 0.07 0.50 -0.75 4.36 4.14 1d1dA8 GLN 202 HB2 -0.03 0.05 0.24 -0.04 2.15 2.36 1d1dA8 GLN 202 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 1d1dA8 GLN 202 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 1d1dA8 GLN 202 HG3 -0.02 0.01 -0.10 -0.04 2.39 2.23 1d1dA8 GLN 202 HE21 0.01 0.11 -0.12 -0.04 6.97 6.92 1d1dA8 GLN 202 HE22 0.00 -0.15 -0.23 -0.04 7.69 7.27 1d1dA8 GLN 203 H -0.04 0.51 0.03 -0.55 8.47 8.43 1d1dA8 GLN 203 HA 0.00 0.05 0.42 -0.75 4.36 4.07 1d1dA8 GLN 203 HB2 -0.02 0.03 0.16 -0.04 2.15 2.27 1d1dA8 GLN 203 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 1d1dA8 GLN 203 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 1d1dA8 GLN 203 HG3 -0.02 0.09 0.06 -0.04 2.39 2.48 1d1dA8 GLN 203 HE21 0.00 0.02 0.02 -0.04 6.97 6.98 1d1dA8 GLN 203 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1d1dA8 LEU 204 H -0.07 0.46 -0.40 -0.55 8.37 7.82 1d1dA8 LEU 204 HA -0.01 0.08 0.39 -0.75 4.35 4.05 1d1dA8 LEU 204 HB2 -0.16 0.18 0.09 -0.04 1.64 1.72 1d1dA8 LEU 204 HB3 -0.26 -0.02 -0.01 -0.04 1.64 1.31 1d1dA8 LEU 204 HG -0.13 0.01 -0.04 -0.04 1.64 1.43 1d1dA8 LEU 204 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.62 1d1dA8 LEU 204 HD23 -0.59 -0.01 -0.06 -0.04 0.89 0.19 1d1dA8 ILE 205 H -0.04 0.47 -0.15 -0.55 8.25 7.98 1d1dA8 ILE 205 HA 0.15 0.01 0.47 -0.75 4.18 4.05 1d1dA8 ILE 205 HB 0.02 0.19 0.20 -0.04 1.89 2.26 1d1dA8 ILE 205 HG12 0.20 -0.10 -0.00 -0.04 1.49 1.55 1d1dA8 ILE 205 HG13 0.05 -0.06 -0.02 -0.04 1.21 1.13 1d1dA8 ILE 205 HG23 0.09 0.00 -0.11 -0.04 0.93 0.86 1d1dA8 ILE 205 HD13 -0.07 0.02 -0.05 -0.04 0.88 0.74 1d1dA8 ARG 206 H 0.03 0.78 0.02 -0.55 8.46 8.73 1d1dA8 ARG 206 HA 0.04 0.01 0.38 -0.75 4.34 4.02 1d1dA8 ARG 206 HB2 0.02 -0.07 0.08 -0.04 1.90 1.90 1d1dA8 ARG 206 HB3 0.02 0.19 0.14 -0.04 1.80 2.10 1d1dA8 ARG 206 HG2 0.02 0.15 0.08 -0.04 1.67 1.88 1d1dA8 ARG 206 HG3 0.02 -0.02 -0.41 -0.04 1.67 1.23 1d1dA8 ARG 206 HD2 0.01 0.00 -0.11 -0.04 3.22 3.08 1d1dA8 ARG 206 HD3 0.01 -0.07 0.00 -0.04 3.22 3.12 1d1dA8 ALA 207 H 0.07 0.32 -0.63 -0.55 8.40 7.61 1d1dA8 ALA 207 HA 0.05 0.04 0.63 -0.75 4.34 4.30 1d1dA8 ALA 207 HB3 0.07 -0.06 0.13 -0.04 1.41 1.51 1d1dA8 ALA 208 H 0.14 0.31 -0.78 -0.55 8.40 7.53 1d1dA8 ALA 208 HA 0.03 -0.03 0.45 -0.75 4.34 4.04 1d1dA8 ALA 208 HB3 0.21 -0.07 0.20 -0.04 1.41 1.70 1d1dA8 PRO 209 HA -0.06 0.15 0.57 -0.51 4.44 4.59 1d1dA8 PRO 209 HB2 -0.09 -0.21 0.06 -0.04 2.28 2.00 1d1dA8 PRO 209 HB3 -0.12 0.09 0.13 -0.04 2.02 2.07 1d1dA8 PRO 209 HG2 -0.20 -0.06 0.06 -0.04 2.03 1.79 1d1dA8 PRO 209 HG3 -0.33 0.07 0.09 -0.04 2.03 1.82 1d1dA8 PRO 209 HD2 -0.31 0.04 0.22 -0.04 3.68 3.60 1d1dA8 PRO 209 HD3 -0.76 0.19 0.24 -0.04 3.65 3.27 1d1dA8 SER 210 H -0.03 0.16 0.16 -0.55 8.46 8.20 1d1dA8 SER 210 HA -0.01 0.27 0.65 -0.75 4.49 4.64 1d1dA8 SER 210 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.01 1d1dA8 SER 210 HB3 -0.01 -0.02 0.15 -0.04 3.93 4.00 1d1dA8 THR 211 H -0.04 0.04 -0.53 -0.55 8.28 7.20 1d1dA8 THR 211 HA -0.02 0.19 0.72 -0.75 4.39 4.53 1d1dA8 THR 211 HB -0.03 -0.02 0.01 -0.04 4.32 4.24 1d1dA8 THR 211 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 1d1dA8 LEU 212 H -0.02 0.40 -0.23 -0.55 8.37 7.97 1d1dA8 LEU 212 HA -0.01 0.11 0.63 -0.75 4.35 4.33 1d1dA8 LEU 212 HB2 0.02 -0.19 -0.00 -0.04 1.64 1.42 1d1dA8 LEU 212 HB3 -0.01 0.11 -0.02 -0.04 1.64 1.68 1d1dA8 LEU 212 HG -0.05 -0.11 -0.14 -0.04 1.64 1.30 1d1dA8 LEU 212 HD13 -0.03 0.02 -0.12 -0.04 0.93 0.76 1d1dA8 LEU 212 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 1d1dA8 THR 213 H 0.00 0.09 0.03 -0.55 8.28 7.85 1d1dA8 THR 213 HA 0.02 0.14 0.47 -0.75 4.39 4.26 1d1dA8 THR 213 HB -0.02 -0.04 0.14 -0.04 4.32 4.37 1d1dA8 THR 213 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 1d1dA8 THR 214 H 0.02 0.04 0.17 -0.55 8.28 7.96 1d1dA8 THR 214 HA -0.03 0.34 0.93 -0.75 4.39 4.88 1d1dA8 THR 214 HB -0.01 0.15 0.09 -0.04 4.32 4.51 1d1dA8 THR 214 HG23 -0.01 0.02 -0.21 -0.04 1.22 0.98 1d1dA8 PRO 215 HA 0.08 0.06 0.50 -0.51 4.44 4.57 1d1dA8 PRO 215 HB2 0.00 0.07 0.25 -0.04 2.28 2.56 1d1dA8 PRO 215 HB3 -0.06 0.01 0.12 -0.04 2.02 2.05 1d1dA8 PRO 215 HG2 -0.04 0.10 0.10 -0.04 2.03 2.15 1d1dA8 PRO 215 HG3 -0.09 0.02 0.10 -0.04 2.03 2.02 1d1dA8 PRO 215 HD2 -0.03 0.14 0.18 -0.04 3.68 3.93 1d1dA8 PRO 215 HD3 -0.06 0.13 0.34 -0.04 3.65 4.02 1d1dA8 GLY 216 H 0.07 0.37 -0.22 -0.55 8.43 8.11 1d1dA8 GLY 216 HA2 0.03 0.17 0.57 -0.51 4.01 4.27 1d1dA8 GLY 216 HA3 0.03 0.13 0.22 -0.51 4.01 3.88 1d1dA8 GLU 217 H 0.06 0.13 0.12 -0.55 8.60 8.36 1d1dA8 GLU 217 HA 0.07 0.19 0.53 -0.75 4.29 4.33 1d1dA8 GLU 217 HB2 0.05 -0.09 0.12 -0.04 2.09 2.13 1d1dA8 GLU 217 HB3 0.05 0.12 0.04 -0.04 1.99 2.15 1d1dA8 GLU 217 HG2 0.03 0.10 0.01 -0.04 2.34 2.44 1d1dA8 GLU 217 HG3 0.03 -0.09 0.01 -0.04 2.34 2.26 1d1dA8 ILE 218 H 0.14 0.23 0.09 -0.55 8.25 8.15 1d1dA8 ILE 218 HA 0.32 0.20 0.44 -0.75 4.18 4.39 1d1dA8 ILE 218 HB 0.22 0.01 0.14 -0.04 1.89 2.22 1d1dA8 ILE 218 HG12 0.11 0.02 -0.04 -0.04 1.49 1.54 1d1dA8 ILE 218 HG13 0.19 0.16 0.02 -0.04 1.21 1.54 1d1dA8 ILE 218 HG23 0.37 0.01 -0.13 -0.04 0.93 1.14 1d1dA8 ILE 218 HD13 0.09 0.02 -0.21 -0.04 0.88 0.75 1d1dA8 ILE 219 H 0.22 0.05 -0.23 -0.55 8.25 7.74 1d1dA8 ILE 219 HA 0.47 0.08 0.38 -0.75 4.18 4.36 1d1dA8 ILE 219 HB 0.01 0.09 -0.03 -0.04 1.89 1.91 1d1dA8 ILE 219 HG12 -0.40 0.04 -0.08 -0.04 1.49 1.01 1d1dA8 ILE 219 HG13 0.42 -0.08 -0.07 -0.04 1.21 1.44 1d1dA8 ILE 219 HG23 -0.49 0.01 -0.10 -0.04 0.93 0.31 1d1dA8 ILE 219 HD13 0.13 -0.02 -0.23 -0.04 0.88 0.71 1d1dA8 LYS 220 H 0.11 0.45 -0.27 -0.55 8.42 8.15 1d1dA8 LYS 220 HA 0.06 0.01 0.37 -0.75 4.32 4.01 1d1dA8 LYS 220 HB2 0.05 0.12 0.17 -0.04 1.87 2.16 1d1dA8 LYS 220 HB3 0.09 -0.00 0.15 -0.04 1.79 1.98 1d1dA8 LYS 220 HG2 0.05 -0.03 0.08 -0.04 1.46 1.52 1d1dA8 LYS 220 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 1d1dA8 LYS 220 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.62 1d1dA8 LYS 220 HD3 0.09 0.04 -0.28 -0.04 1.68 1.48 1d1dA8 LYS 220 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1d1dA8 LYS 220 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1d1dA8 TYR 221 H 0.24 0.37 -0.50 -0.55 8.29 7.86 1d1dA8 TYR 221 HA 0.04 0.06 0.51 -0.75 4.56 4.42 1d1dA8 TYR 221 HB2 0.04 -0.05 0.12 -0.04 3.06 3.13 1d1dA8 TYR 221 HB3 0.07 0.08 0.33 -0.04 2.98 3.42 1d1dA8 TYR 221 HD2 0.04 -0.07 0.04 -0.04 7.15 7.12 1d1dA8 TYR 221 HE2 0.02 0.12 -0.01 -0.04 6.85 6.93 1d1dA8 VAL 222 H -0.01 0.75 0.07 -0.55 8.24 8.51 1d1dA8 VAL 222 HA -0.57 0.07 0.40 -0.75 4.13 3.28 1d1dA8 VAL 222 HB 0.16 0.00 0.19 -0.04 2.12 2.43 1d1dA8 VAL 222 HG13 -0.24 -0.03 -0.09 -0.04 0.97 0.56 1d1dA8 VAL 222 HG23 -0.32 0.03 -0.05 -0.04 0.95 0.57 1d1dA8 LEU 223 H 0.09 0.82 -0.10 -0.55 8.37 8.63 1d1dA8 LEU 223 HA 0.04 -0.04 0.41 -0.75 4.35 4.01 1d1dA8 LEU 223 HB2 0.05 0.11 0.08 -0.04 1.64 1.84 1d1dA8 LEU 223 HB3 0.03 -0.03 0.01 -0.04 1.64 1.61 1d1dA8 LEU 223 HG 0.11 0.15 0.04 -0.04 1.64 1.89 1d1dA8 LEU 223 HD13 -0.04 -0.04 -0.06 -0.04 0.93 0.75 1d1dA8 LEU 223 HD23 0.12 -0.05 -0.01 -0.04 0.89 0.91 1d1dA8 ASP 224 H 0.04 0.28 -0.50 -0.55 8.40 7.68 1d1dA8 ASP 224 HA 0.04 -0.01 0.41 -0.75 4.63 4.31 1d1dA8 ASP 224 HB2 0.09 0.10 0.20 -0.04 2.71 3.05 1d1dA8 ASP 224 HB3 0.14 0.15 0.21 -0.04 2.70 3.16 1d1dA8 ARG 225 H -0.05 0.37 -0.22 -0.55 8.46 8.01 1d1dA8 ARG 225 HA 0.02 0.08 0.49 -0.75 4.34 4.18 1d1dA8 ARG 225 HB2 -0.13 0.03 0.09 -0.04 1.90 1.85 1d1dA8 ARG 225 HB3 -0.19 0.01 0.13 -0.04 1.80 1.72 1d1dA8 ARG 225 HG2 0.02 -0.00 0.03 -0.04 1.67 1.67 1d1dA8 ARG 225 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.56 1d1dA8 ARG 225 HD2 -0.06 -0.07 -0.12 -0.04 3.22 2.92 1d1dA8 ARG 225 HD3 -0.07 0.08 -0.56 -0.04 3.22 2.63 1d1dA8 GLN 226 H -0.06 0.69 0.03 -0.55 8.47 8.58 1d1dA8 GLN 226 HA -0.04 -0.06 0.32 -0.75 4.36 3.84 1d1dA8 GLN 226 HB2 -0.01 0.07 0.14 -0.04 2.15 2.31 1d1dA8 GLN 226 HB3 -0.01 -0.09 0.02 -0.04 2.02 1.89 1d1dA8 GLN 226 HG2 -0.07 -0.06 0.01 -0.04 2.40 2.24 1d1dA8 GLN 226 HG3 -0.07 0.24 -0.01 -0.04 2.39 2.50 1d1dA8 GLN 226 HE21 -0.01 -0.08 0.00 -0.04 6.97 6.84 1d1dA8 GLN 226 HE22 -0.03 0.04 0.01 -0.04 7.69 7.66 1d1dA8 LYS 227 H 0.00 0.34 -0.50 -0.55 8.42 7.71 1d1dA8 LYS 227 HA 0.00 0.02 0.83 -0.75 4.32 4.42 1d1dA8 LYS 227 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 1d1dA8 LYS 227 HB3 0.01 -0.10 0.03 -0.04 1.79 1.69 1d1dA8 LYS 227 HG2 0.02 -0.09 0.01 -0.04 1.46 1.36 1d1dA8 LYS 227 HG3 0.02 0.24 0.17 -0.04 1.46 1.85 1d1dA8 LYS 227 HD2 0.01 0.11 -0.36 -0.04 1.69 1.40 1d1dA8 LYS 227 HD3 0.01 -0.11 -0.08 -0.04 1.68 1.46 1d1dA8 LYS 227 HE2 0.02 -0.11 -0.02 -0.04 2.99 2.85 1d1dA8 LYS 227 HE3 0.03 0.31 0.07 -0.04 2.99 3.36 1d1dA8 ILE 228 H 0.00 0.05 0.19 -0.55 8.25 7.94 1d1dA8 ILE 228 HA 0.01 0.27 0.93 -0.75 4.18 4.64 1d1dA8 ILE 228 HB 0.00 0.07 -0.01 -0.04 1.89 1.91 1d1dA8 ILE 228 HG12 0.01 0.03 0.02 -0.04 1.49 1.51 1d1dA8 ILE 228 HG13 0.01 0.02 0.18 -0.04 1.21 1.37 1d1dA8 ILE 228 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 1d1dA8 ILE 228 HD13 0.00 -0.02 0.01 -0.04 0.88 0.84 1d1dA8 ALA 229 H 0.01 0.26 0.22 -0.55 8.40 8.34 1d1dA8 ALA 229 HA 0.01 0.14 0.77 -0.75 4.34 4.50 1d1dA8 ALA 229 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1d1dA8 PRO 230 HA 0.01 0.16 0.36 -0.51 4.44 4.46 1d1dA8 PRO 230 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 1d1dA8 PRO 230 HB3 0.00 0.03 0.05 -0.04 2.02 2.07 1d1dA8 PRO 230 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 1d1dA8 PRO 230 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1d1dA8 PRO 230 HD2 0.01 0.12 0.15 -0.04 3.68 3.91 1d1dA8 PRO 230 HD3 0.01 0.16 0.18 -0.04 3.65 3.96