============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 11.608 8.643 42.362 -99.200 -91.000 TYR 11 0.840 16.264 9.560 32.266 -99.200 -91.000 TRP 18 1.040 24.827 6.721 32.152 -99.200 -91.000 TRP6 18 1.020 23.120 5.093 32.225 -99.200 -91.000 HIS 22 0.900 13.148 16.259 41.755 -99.200 -91.000 HIS 24 0.900 22.770 15.090 39.988 -99.200 -91.000 TYR 35 0.840 20.204 7.829 42.749 -99.200 -91.000 TYR 58 0.840 27.205 37.646 37.759 -99.200 -91.000 TYR 72 0.840 19.247 30.464 44.703 -99.200 -91.000 PHE 74 1.000 14.266 32.155 34.372 -99.200 -91.000 TYR 76 0.840 18.323 22.008 37.988 -99.200 -91.000 PHE 83 1.000 17.856 36.850 25.416 -99.200 -91.000 TRP 107 1.040 10.200 33.124 27.342 -99.200 -91.000 TRP6 107 1.020 11.124 31.675 25.732 -99.200 -91.000 TYR 109 0.840 -0.370 30.740 28.121 -99.200 -91.000 TRP 115 1.040 10.490 24.736 35.962 -99.200 -91.000 TRP6 115 1.020 11.266 26.338 34.413 -99.200 -91.000 TRP 131 1.040 7.352 39.100 46.184 -99.200 -91.000 TRP6 131 1.020 6.916 40.070 48.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hdfA1 ASP 32 HA -0.02 -0.05 0.21 -0.75 4.63 4.01 3hdfA1 GLY 33 H -0.07 0.06 0.08 -0.55 8.43 7.95 3hdfA1 GLY 33 HA2 -0.07 -0.05 0.37 -0.51 4.01 3.74 3hdfA1 GLY 33 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 3hdfA1 LEU 34 H 0.34 0.02 0.15 -0.55 8.37 8.34 3hdfA1 LEU 34 HA 0.11 0.12 0.63 -0.75 4.35 4.45 3hdfA1 LEU 34 HB2 0.15 -0.05 -0.00 -0.04 1.64 1.70 3hdfA1 LEU 34 HB3 0.13 0.07 0.05 -0.04 1.64 1.85 3hdfA1 LEU 34 HG 0.22 -0.08 0.08 -0.04 1.64 1.82 3hdfA1 LEU 34 HD13 0.23 -0.00 -0.02 -0.04 0.93 1.10 3hdfA1 LEU 34 HD23 0.11 0.03 -0.02 -0.04 0.89 0.97 3hdfA1 GLU 35 H 0.08 0.12 0.14 -0.55 8.60 8.40 3hdfA1 GLU 35 HA 0.06 0.04 0.46 -0.75 4.29 4.09 3hdfA1 GLY 36 H 0.03 0.14 0.16 -0.55 8.43 8.22 3hdfA1 GLY 36 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.79 3hdfA1 GLY 36 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 3hdfA1 VAL 37 H 0.00 0.39 -0.39 -0.55 8.24 7.69 3hdfA1 VAL 37 HA -0.17 0.21 0.93 -0.75 4.13 4.35 3hdfA1 VAL 37 HB -0.25 0.01 0.02 -0.04 2.12 1.86 3hdfA1 VAL 37 HG13 -0.83 -0.01 -0.26 -0.04 0.97 -0.17 3hdfA1 VAL 37 HG23 -0.11 0.03 -0.21 -0.04 0.95 0.62 3hdfA1 SER 38 H -0.13 0.25 0.11 -0.55 8.46 8.14 3hdfA1 SER 38 HA -0.03 0.13 0.88 -0.75 4.49 4.71 3hdfA1 SER 38 HB2 0.19 -0.03 0.12 -0.04 3.95 4.19 3hdfA1 SER 38 HB3 0.12 0.15 0.06 -0.04 3.93 4.22 3hdfA1 TYR 39 H 0.20 0.21 0.16 -0.55 8.29 8.31 3hdfA1 TYR 39 HA 0.05 0.08 0.79 -0.75 4.56 4.72 3hdfA1 TYR 39 HB2 0.06 0.01 0.10 -0.04 3.06 3.19 3hdfA1 TYR 39 HB3 0.10 0.19 0.18 -0.04 2.98 3.41 3hdfA1 TYR 39 HD2 0.05 0.05 -0.11 -0.04 7.15 7.09 3hdfA1 TYR 39 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 3hdfA1 ILE 40 H 0.17 0.07 -0.04 -0.55 8.25 7.90 3hdfA1 ILE 40 HA 0.22 0.44 0.98 -0.75 4.18 5.07 3hdfA1 ILE 40 HB 0.15 -0.06 0.07 -0.04 1.89 2.02 3hdfA1 ILE 40 HG12 0.13 0.11 -0.11 -0.04 1.49 1.58 3hdfA1 ILE 40 HG13 0.17 -0.21 -0.24 -0.04 1.21 0.88 3hdfA1 ILE 40 HG23 0.13 0.07 -0.09 -0.04 0.93 1.00 3hdfA1 ILE 40 HD13 0.09 0.00 -0.02 -0.04 0.88 0.91 3hdfA1 PRO 41 HA 0.13 0.27 0.53 -0.51 4.44 4.86 3hdfA1 PRO 41 HB2 -0.01 -0.10 -0.01 -0.04 2.28 2.13 3hdfA1 PRO 41 HB3 0.10 0.03 -0.06 -0.04 2.02 2.05 3hdfA1 PRO 41 HG2 0.05 0.11 -0.07 -0.04 2.03 2.08 3hdfA1 PRO 41 HG3 0.08 -0.01 -0.05 -0.04 2.03 2.00 3hdfA1 PRO 41 HD2 0.12 -0.07 0.21 -0.04 3.68 3.90 3hdfA1 PRO 41 HD3 0.29 0.36 0.24 -0.04 3.65 4.50 3hdfA1 TYR 42 H -0.08 0.62 0.44 -0.55 8.29 8.72 3hdfA1 TYR 42 HA 0.27 0.12 0.74 -0.75 4.56 4.94 3hdfA1 TYR 42 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 3hdfA1 TYR 42 HB3 0.09 0.07 -0.07 -0.04 2.98 3.02 3hdfA1 TYR 42 HD2 -0.00 0.17 -0.25 -0.04 7.15 7.03 3hdfA1 TYR 42 HE2 -0.04 -0.07 -0.13 -0.04 6.85 6.57 3hdfA1 LYS 43 H -0.19 0.15 0.11 -0.55 8.42 7.94 3hdfA1 LYS 43 HA -0.55 0.20 0.63 -0.75 4.32 3.85 3hdfA1 LYS 43 HB2 -0.43 -0.03 0.10 -0.04 1.87 1.46 3hdfA1 LYS 43 HB3 -0.41 0.08 -0.12 -0.04 1.79 1.29 3hdfA1 LYS 43 HG2 -1.51 0.06 -0.25 -0.04 1.46 -0.28 3hdfA1 LYS 43 HG3 -2.33 -0.08 -0.13 -0.04 1.46 -1.12 3hdfA1 LYS 43 HD2 -0.49 -0.03 -0.02 -0.04 1.69 1.11 3hdfA1 LYS 43 HD3 -0.45 0.04 -0.02 -0.04 1.68 1.20 3hdfA1 LYS 43 HE2 -0.69 0.08 0.00 -0.04 2.99 2.34 3hdfA1 LYS 43 HE3 -0.57 -0.06 -0.03 -0.04 2.99 2.28 3hdfA1 ASP 44 H -0.22 0.57 0.12 -0.55 8.40 8.32 3hdfA1 ASP 44 HA 0.12 0.17 0.57 -0.75 4.63 4.73 3hdfA1 ASP 44 HB2 0.02 -0.05 0.18 -0.04 2.71 2.82 3hdfA1 ASP 44 HB3 -0.05 0.14 0.08 -0.04 2.70 2.82 3hdfA1 ILE 45 H -0.01 0.16 0.15 -0.55 8.25 8.00 3hdfA1 ILE 45 HA -0.04 0.15 0.31 -0.75 4.18 3.85 3hdfA1 ILE 45 HB -0.01 0.01 0.15 -0.04 1.89 2.00 3hdfA1 ILE 45 HG12 -0.02 0.01 0.02 -0.04 1.49 1.47 3hdfA1 ILE 45 HG13 -0.03 0.02 -0.01 -0.04 1.21 1.16 3hdfA1 ILE 45 HG23 -0.02 0.00 -0.01 -0.04 0.93 0.85 3hdfA1 ILE 45 HD13 -0.02 0.01 0.04 -0.04 0.88 0.88 3hdfA1 VAL 46 H -0.05 0.03 -0.14 -0.55 8.24 7.53 3hdfA1 VAL 46 HA -0.05 0.20 0.55 -0.75 4.13 4.08 3hdfA1 VAL 46 HB -0.05 0.05 0.15 -0.04 2.12 2.24 3hdfA1 VAL 46 HG13 -0.04 0.00 -0.00 -0.04 0.97 0.89 3hdfA1 VAL 46 HG23 -0.06 -0.02 -0.08 -0.04 0.95 0.75 3hdfA1 GLY 47 H -0.11 0.36 -0.75 -0.55 8.43 7.38 3hdfA1 GLY 47 HA2 -0.20 0.09 0.16 -0.51 4.01 3.55 3hdfA1 GLY 47 HA3 -0.13 0.12 0.29 -0.51 4.01 3.77 3hdfA1 VAL 48 H -0.15 -0.05 -0.24 -0.55 8.24 7.26 3hdfA1 VAL 48 HA -0.12 0.13 0.49 -0.75 4.13 3.88 3hdfA1 VAL 48 HB -0.11 -0.09 0.01 -0.04 2.12 1.90 3hdfA1 VAL 48 HG13 -0.05 0.07 -0.09 -0.04 0.97 0.86 3hdfA1 VAL 48 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 3hdfA1 TRP 49 H 0.08 0.11 0.19 -0.55 7.97 7.81 3hdfA1 TRP 49 HA -0.16 0.19 0.53 -0.75 4.62 4.42 3hdfA1 TRP 49 HB2 -0.07 -0.05 0.14 -0.04 3.23 3.21 3hdfA1 TRP 49 HB3 -0.09 0.01 -0.08 -0.04 3.23 3.03 3hdfA1 TRP 49 HD1 -0.03 -0.01 0.05 -0.04 7.22 7.18 3hdfA1 TRP 49 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.15 3hdfA1 TRP 49 HE3 -0.07 0.04 -0.31 -0.04 7.59 7.21 3hdfA1 TRP 49 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 3hdfA1 TRP 49 HZ3 0.04 0.20 -0.35 -0.04 7.13 6.97 3hdfA1 TRP 49 HH2 0.03 0.02 -0.06 -0.04 7.19 7.13 3hdfA1 THR 50 H -0.16 0.57 0.44 -0.55 8.28 8.58 3hdfA1 THR 50 HA -0.14 0.41 0.93 -0.75 4.39 4.85 3hdfA1 THR 50 HB -1.03 -0.05 -0.01 -0.04 4.32 3.19 3hdfA1 THR 50 HG23 -0.11 0.01 -0.20 -0.04 1.22 0.87 3hdfA1 VAL 51 H -0.07 0.58 0.23 -0.55 8.24 8.43 3hdfA1 VAL 51 HA -0.01 0.14 0.48 -0.75 4.13 3.99 3hdfA1 VAL 51 HB -0.10 0.01 -0.32 -0.04 2.12 1.68 3hdfA1 VAL 51 HG13 -0.37 -0.01 -0.23 -0.04 0.97 0.31 3hdfA1 VAL 51 HG23 -0.22 0.01 -0.25 -0.04 0.95 0.45 3hdfA1 CYS 52 H -0.18 0.70 0.23 -0.55 8.50 8.70 3hdfA1 CYS 52 HA -0.43 0.07 0.32 -0.75 4.58 3.79 3hdfA1 CYS 52 HB2 -0.15 0.15 -0.22 -0.04 2.97 2.71 3hdfA1 CYS 52 HB3 -0.16 -0.09 0.23 -0.04 2.97 2.90 3hdfA1 HIS 53 H -0.03 0.15 0.15 -0.55 8.41 8.14 3hdfA1 HIS 53 HA 0.01 0.19 0.61 -0.75 4.63 4.69 3hdfA1 HIS 53 HB2 0.01 0.01 0.19 -0.04 3.26 3.43 3hdfA1 HIS 53 HB3 0.07 -0.02 0.17 -0.04 3.20 3.37 3hdfA1 HIS 53 HD2 0.04 0.10 -0.02 -0.04 6.97 7.04 3hdfA1 HIS 53 HE1 0.04 -0.01 -0.13 -0.04 7.75 7.61 3hdfA1 GLY 54 H 0.04 0.47 -0.21 -0.55 8.43 8.19 3hdfA1 GLY 54 HA2 0.02 0.01 0.22 -0.51 4.01 3.75 3hdfA1 GLY 54 HA3 0.03 0.07 0.40 -0.51 4.01 4.00 3hdfA1 HIS 55 H 0.11 0.25 -0.31 -0.55 8.41 7.91 3hdfA1 HIS 55 HA 0.05 0.09 0.47 -0.75 4.63 4.49 3hdfA1 HIS 55 HB2 -0.02 -0.07 -0.03 -0.04 3.26 3.10 3hdfA1 HIS 55 HB3 -0.10 0.04 0.04 -0.04 3.20 3.14 3hdfA1 HIS 55 HD2 -0.08 -0.06 -0.32 -0.04 6.97 6.46 3hdfA1 HIS 55 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 3hdfA1 THR 56 H -0.44 0.24 0.28 -0.55 8.28 7.81 3hdfA1 THR 56 HA -0.19 0.28 0.86 -0.75 4.39 4.58 3hdfA1 THR 56 HB -0.11 -0.04 0.10 -0.04 4.32 4.24 3hdfA1 THR 56 HG23 -0.12 0.07 -0.16 -0.04 1.22 0.97 3hdfA1 GLY 57 H -0.09 0.30 0.16 -0.55 8.43 8.25 3hdfA1 GLY 57 HA2 -0.07 0.06 0.34 -0.51 4.01 3.83 3hdfA1 GLY 57 HA3 -0.11 0.16 0.76 -0.51 4.01 4.30 3hdfA1 LYS 58 H 0.00 0.20 0.15 -0.55 8.42 8.22 3hdfA1 LYS 58 HA 0.01 0.13 0.42 -0.75 4.32 4.13 3hdfA1 ASP 59 H 0.07 -0.02 -0.58 -0.55 8.40 7.33 3hdfA1 ASP 59 HA 0.03 0.18 0.50 -0.75 4.63 4.59 3hdfA1 ASP 59 HB2 0.06 0.01 0.02 -0.04 2.71 2.77 3hdfA1 ASP 59 HB3 0.06 -0.01 -0.02 -0.04 2.70 2.70 3hdfA1 ILE 60 H 0.05 0.28 -0.35 -0.55 8.25 7.68 3hdfA1 ILE 60 HA 0.15 -0.01 0.27 -0.75 4.18 3.83 3hdfA1 ILE 60 HB -0.02 0.06 -0.02 -0.04 1.89 1.86 3hdfA1 ILE 60 HG12 0.13 -0.03 -0.20 -0.04 1.49 1.35 3hdfA1 ILE 60 HG13 0.12 -0.05 -0.16 -0.04 1.21 1.08 3hdfA1 ILE 60 HG23 -0.03 -0.02 -0.34 -0.04 0.93 0.49 3hdfA1 ILE 60 HD13 0.02 0.01 -0.25 -0.04 0.88 0.63 3hdfA1 MET 61 H 0.22 0.11 0.10 -0.55 8.47 8.36 3hdfA1 MET 61 HA -0.07 0.16 0.83 -0.75 4.52 4.69 3hdfA1 MET 61 HB2 -0.08 -0.08 0.15 -0.04 2.15 2.11 3hdfA1 MET 61 HB3 -0.07 0.05 0.03 -0.04 2.03 1.99 3hdfA1 MET 61 HG2 -0.04 0.04 -0.03 -0.04 2.63 2.57 3hdfA1 MET 61 HG3 0.01 0.12 -0.05 -0.04 2.56 2.60 3hdfA1 MET 61 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 3hdfA1 LEU 62 H -0.22 0.20 0.06 -0.55 8.37 7.87 3hdfA1 LEU 62 HA -0.37 0.03 0.35 -0.75 4.35 3.59 3hdfA1 LEU 62 HB2 -0.30 0.01 0.09 -0.04 1.64 1.40 3hdfA1 LEU 62 HB3 -0.54 0.03 0.01 -0.04 1.64 1.10 3hdfA1 LEU 62 HG -0.51 0.06 0.03 -0.04 1.64 1.18 3hdfA1 LEU 62 HD13 -0.59 0.00 -0.01 -0.04 0.93 0.30 3hdfA1 LEU 62 HD23 -1.73 -0.01 -0.13 -0.04 0.89 -1.02 3hdfA1 GLY 63 H -0.10 0.18 0.18 -0.55 8.43 8.15 3hdfA1 GLY 63 HA2 0.01 0.01 0.35 -0.51 4.01 3.88 3hdfA1 GLY 63 HA3 -0.03 0.10 0.46 -0.51 4.01 4.02 3hdfA1 LYS 64 H -0.02 0.34 -0.53 -0.55 8.42 7.66 3hdfA1 LYS 64 HA -0.06 0.02 0.48 -0.75 4.32 4.01 3hdfA1 LYS 64 HB2 -0.14 -0.01 -0.01 -0.04 1.87 1.67 3hdfA1 LYS 64 HB3 -0.11 0.15 0.11 -0.04 1.79 1.90 3hdfA1 LYS 64 HG2 -0.58 -0.05 -0.54 -0.04 1.46 0.25 3hdfA1 LYS 64 HG3 -0.26 0.00 -0.07 -0.04 1.46 1.09 3hdfA1 LYS 64 HD2 -0.31 0.01 -0.03 -0.04 1.69 1.33 3hdfA1 LYS 64 HD3 -0.68 -0.03 -0.01 -0.04 1.68 0.92 3hdfA1 LYS 64 HE2 -0.62 -0.02 -0.03 -0.04 2.99 2.28 3hdfA1 LYS 64 HE3 -1.21 -0.07 -0.12 -0.04 2.99 1.55 3hdfA1 THR 65 H -0.03 0.13 0.17 -0.55 8.28 8.00 3hdfA1 THR 65 HA 0.15 0.23 0.89 -0.75 4.39 4.90 3hdfA1 THR 65 HB 0.01 -0.06 0.19 -0.04 4.32 4.42 3hdfA1 THR 65 HG23 0.06 -0.00 -0.11 -0.04 1.22 1.13 3hdfA1 TYR 66 H 0.43 0.83 0.26 -0.55 8.29 9.26 3hdfA1 TYR 66 HA 0.05 -0.00 0.52 -0.75 4.56 4.37 3hdfA1 TYR 66 HB2 0.14 0.07 0.16 -0.04 3.06 3.39 3hdfA1 TYR 66 HB3 0.10 -0.07 -0.02 -0.04 2.98 2.96 3hdfA1 TYR 66 HD2 0.03 0.13 -0.04 -0.04 7.15 7.23 3hdfA1 TYR 66 HE2 -0.02 0.07 -0.03 -0.04 6.85 6.83 3hdfA1 THR 67 H 0.09 0.06 0.20 -0.55 8.28 8.08 3hdfA1 THR 67 HA 0.00 0.26 0.72 -0.75 4.39 4.62 3hdfA1 THR 67 HB 0.01 -0.01 0.18 -0.04 4.32 4.46 3hdfA1 THR 67 HG23 -0.01 0.06 0.07 -0.04 1.22 1.30 3hdfA1 LYS 68 H -0.01 0.26 0.15 -0.55 8.42 8.27 3hdfA1 LYS 68 HA 0.31 0.10 0.47 -0.75 4.32 4.44 3hdfA1 LYS 68 HB2 0.04 -0.00 0.12 -0.04 1.87 1.98 3hdfA1 LYS 68 HB3 0.11 0.04 -0.00 -0.04 1.79 1.90 3hdfA1 LYS 68 HG2 0.12 -0.04 0.03 -0.04 1.46 1.53 3hdfA1 LYS 68 HG3 -0.16 -0.01 0.04 -0.04 1.46 1.29 3hdfA1 LYS 68 HD2 -0.05 0.16 -0.33 -0.04 1.69 1.43 3hdfA1 LYS 68 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3hdfA1 LYS 68 HE2 0.08 -0.10 -0.02 -0.04 2.99 2.90 3hdfA1 LYS 68 HE3 0.11 -0.09 0.00 -0.04 2.99 2.97 3hdfA1 ALA 69 H 0.06 0.14 -0.09 -0.55 8.40 7.96 3hdfA1 ALA 69 HA 0.06 0.11 0.47 -0.75 4.34 4.23 3hdfA1 ALA 69 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 3hdfA1 GLU 70 H 0.10 0.08 -0.35 -0.55 8.60 7.89 3hdfA1 GLU 70 HA 0.08 0.11 0.47 -0.75 4.29 4.19 3hdfA1 GLU 70 HB2 0.22 0.03 0.14 -0.04 2.09 2.44 3hdfA1 GLU 70 HB3 0.26 0.06 0.02 -0.04 1.99 2.28 3hdfA1 GLU 70 HG2 0.04 0.07 0.02 -0.04 2.34 2.42 3hdfA1 GLU 70 HG3 0.04 -0.09 0.04 -0.04 2.34 2.29 3hdfA1 CYS 71 H 0.17 0.53 -0.14 -0.55 8.50 8.52 3hdfA1 CYS 71 HA -0.00 0.03 0.51 -0.75 4.58 4.37 3hdfA1 CYS 71 HB2 0.17 0.15 0.15 -0.04 2.97 3.40 3hdfA1 CYS 71 HB3 -0.02 -0.08 0.01 -0.04 2.97 2.83 3hdfA1 LYS 72 H 0.11 0.46 -0.25 -0.55 8.42 8.18 3hdfA1 LYS 72 HA 0.08 0.02 0.47 -0.75 4.32 4.13 3hdfA1 LYS 72 HB2 0.06 0.09 0.16 -0.04 1.87 2.14 3hdfA1 LYS 72 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 3hdfA1 LYS 72 HG2 0.08 -0.05 0.01 -0.04 1.46 1.46 3hdfA1 LYS 72 HG3 0.15 0.15 0.04 -0.04 1.46 1.75 3hdfA1 LYS 72 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.63 3hdfA1 LYS 72 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.67 3hdfA1 LYS 72 HE2 0.06 0.02 -0.03 -0.04 2.99 2.99 3hdfA1 LYS 72 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.98 3hdfA1 ALA 73 H 0.04 0.46 -0.18 -0.55 8.40 8.17 3hdfA1 ALA 73 HA -0.01 0.03 0.51 -0.75 4.34 4.12 3hdfA1 ALA 73 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3hdfA1 LEU 74 H -0.04 0.48 -0.20 -0.55 8.37 8.07 3hdfA1 LEU 74 HA -0.20 0.05 0.49 -0.75 4.35 3.93 3hdfA1 LEU 74 HB2 -0.16 0.09 0.15 -0.04 1.64 1.67 3hdfA1 LEU 74 HB3 -0.54 -0.03 -0.02 -0.04 1.64 1.01 3hdfA1 LEU 74 HG -0.12 0.14 0.02 -0.04 1.64 1.65 3hdfA1 LEU 74 HD13 -0.38 -0.02 -0.12 -0.04 0.93 0.37 3hdfA1 LEU 74 HD23 -0.51 -0.00 -0.07 -0.04 0.89 0.27 3hdfA1 LEU 75 H -0.02 0.40 -0.23 -0.55 8.37 7.97 3hdfA1 LEU 75 HA -0.14 0.07 0.47 -0.75 4.35 3.99 3hdfA1 LEU 75 HB2 -0.01 -0.01 0.15 -0.04 1.64 1.73 3hdfA1 LEU 75 HB3 -0.06 0.11 0.21 -0.04 1.64 1.86 3hdfA1 LEU 75 HG -0.17 0.00 -0.16 -0.04 1.64 1.28 3hdfA1 LEU 75 HD13 -0.30 0.00 0.06 -0.04 0.93 0.65 3hdfA1 LEU 75 HD23 -0.30 -0.03 0.05 -0.04 0.89 0.56 3hdfA1 ASN 76 H -0.06 0.64 -0.08 -0.55 8.53 8.49 3hdfA1 ASN 76 HA -0.07 -0.02 0.44 -0.75 4.76 4.36 3hdfA1 ASN 76 HB2 -0.03 0.06 0.16 -0.04 2.88 3.02 3hdfA1 ASN 76 HB3 -0.04 0.16 0.19 -0.04 2.79 3.06 3hdfA1 ASN 76 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 3hdfA1 ASN 76 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 3hdfA1 LYS 77 H -0.07 0.48 -0.28 -0.55 8.42 8.00 3hdfA1 LYS 77 HA -0.04 0.01 0.39 -0.75 4.32 3.91 3hdfA1 LYS 77 HB2 -0.04 0.04 0.13 -0.04 1.87 1.96 3hdfA1 LYS 77 HB3 -0.06 0.15 0.20 -0.04 1.79 2.04 3hdfA1 LYS 77 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 3hdfA1 LYS 77 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.42 3hdfA1 LYS 77 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.62 3hdfA1 LYS 77 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 3hdfA1 LYS 77 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3hdfA1 LYS 77 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 3hdfA1 ASP 78 H -0.09 0.53 -0.11 -0.55 8.40 8.19 3hdfA1 ASP 78 HA -0.02 0.02 0.47 -0.75 4.63 4.35 3hdfA1 ASP 78 HB2 -0.30 0.06 0.20 -0.04 2.71 2.64 3hdfA1 ASP 78 HB3 -0.20 -0.02 0.06 -0.04 2.70 2.50 3hdfA1 LEU 79 H -0.20 0.72 -0.03 -0.55 8.37 8.31 3hdfA1 LEU 79 HA -0.18 0.03 0.53 -0.75 4.35 3.98 3hdfA1 LEU 79 HB2 -0.12 0.09 0.12 -0.04 1.64 1.69 3hdfA1 LEU 79 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.46 3hdfA1 LEU 79 HG -0.32 0.16 0.07 -0.04 1.64 1.51 3hdfA1 LEU 79 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.76 3hdfA1 LEU 79 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.55 3hdfA1 ALA 80 H -0.12 0.59 -0.18 -0.55 8.40 8.14 3hdfA1 ALA 80 HA -0.20 -0.00 0.49 -0.75 4.34 3.88 3hdfA1 ALA 80 HB3 -0.07 0.04 0.11 -0.04 1.41 1.44 3hdfA1 THR 81 H -0.08 0.41 -0.27 -0.55 8.28 7.79 3hdfA1 THR 81 HA -0.04 0.03 0.51 -0.75 4.39 4.13 3hdfA1 THR 81 HB -0.02 0.17 0.22 -0.04 4.32 4.65 3hdfA1 THR 81 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.11 3hdfA1 VAL 82 H -0.08 0.52 -0.04 -0.55 8.24 8.10 3hdfA1 VAL 82 HA -0.00 -0.00 0.51 -0.75 4.13 3.88 3hdfA1 VAL 82 HB -0.09 0.12 0.23 -0.04 2.12 2.34 3hdfA1 VAL 82 HG13 0.10 -0.00 -0.08 -0.04 0.97 0.95 3hdfA1 VAL 82 HG23 0.09 0.05 0.05 -0.04 0.95 1.11 3hdfA1 ALA 83 H -0.33 0.62 -0.17 -0.55 8.40 7.98 3hdfA1 ALA 83 HA -0.27 -0.03 0.30 -0.75 4.34 3.59 3hdfA1 ALA 83 HB3 -0.69 0.03 0.10 -0.04 1.41 0.81 3hdfA1 ARG 84 H -0.10 0.51 -0.26 -0.55 8.46 8.05 3hdfA1 ARG 84 HA -0.02 0.02 0.42 -0.75 4.34 4.01 3hdfA1 ARG 84 HB2 -0.04 -0.00 0.13 -0.04 1.90 1.96 3hdfA1 ARG 84 HB3 -0.03 0.14 0.20 -0.04 1.80 2.07 3hdfA1 ARG 84 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 3hdfA1 ARG 84 HG3 0.00 0.00 -0.19 -0.04 1.67 1.44 3hdfA1 ARG 84 HD2 -0.01 0.00 0.07 -0.04 3.22 3.24 3hdfA1 ARG 84 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 3hdfA1 GLN 85 H -0.00 0.35 -0.30 -0.55 8.47 7.97 3hdfA1 GLN 85 HA 0.07 0.00 0.44 -0.75 4.36 4.11 3hdfA1 GLN 85 HB2 0.04 0.11 0.19 -0.04 2.15 2.45 3hdfA1 GLN 85 HB3 0.05 0.00 0.02 -0.04 2.02 2.05 3hdfA1 GLN 85 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 3hdfA1 GLN 85 HG3 0.01 0.43 0.16 -0.04 2.39 2.95 3hdfA1 GLN 85 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.83 3hdfA1 GLN 85 HE22 0.01 0.08 -0.32 -0.04 7.69 7.41 3hdfA1 ILE 86 H 0.08 0.51 0.02 -0.55 8.25 8.31 3hdfA1 ILE 86 HA 0.29 0.21 0.77 -0.75 4.18 4.69 3hdfA1 ILE 86 HB 0.16 -0.03 0.04 -0.04 1.89 2.02 3hdfA1 ILE 86 HG12 0.20 0.11 -0.08 -0.04 1.49 1.68 3hdfA1 ILE 86 HG13 0.26 0.05 -0.31 -0.04 1.21 1.17 3hdfA1 ILE 86 HG23 0.09 0.02 -0.04 -0.04 0.93 0.96 3hdfA1 ILE 86 HD13 0.27 -0.03 -0.16 -0.04 0.88 0.93 3hdfA1 ASN 87 H 0.09 0.60 -0.06 -0.55 8.53 8.62 3hdfA1 ASN 87 HA 0.12 -0.04 0.36 -0.75 4.76 4.45 3hdfA1 ASN 87 HB2 0.04 0.14 0.13 -0.04 2.88 3.15 3hdfA1 ASN 87 HB3 0.04 -0.04 -0.01 -0.04 2.79 2.74 3hdfA1 ASN 87 HD21 0.09 -0.10 -0.03 -0.04 7.03 6.94 3hdfA1 ASN 87 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 3hdfA1 PRO 88 HA -0.11 0.06 0.39 -0.51 4.44 4.27 3hdfA1 PRO 88 HB2 -0.59 0.04 -0.08 -0.04 2.28 1.60 3hdfA1 PRO 88 HB3 -0.25 -0.03 0.06 -0.04 2.02 1.76 3hdfA1 PRO 88 HG2 -0.05 0.07 0.03 -0.04 2.03 2.04 3hdfA1 PRO 88 HG3 -0.06 -0.02 0.04 -0.04 2.03 1.94 3hdfA1 PRO 88 HD2 0.08 0.16 -0.52 -0.04 3.68 3.36 3hdfA1 PRO 88 HD3 0.02 0.12 -0.01 -0.04 3.65 3.74 3hdfA1 TYR 89 H 0.11 0.48 -0.56 -0.55 8.29 7.77 3hdfA1 TYR 89 HA 0.01 0.12 0.67 -0.75 4.56 4.62 3hdfA1 TYR 89 HB2 0.03 0.09 0.07 -0.04 3.06 3.20 3hdfA1 TYR 89 HB3 0.02 -0.09 0.11 -0.04 2.98 2.98 3hdfA1 TYR 89 HD2 0.02 0.04 0.03 -0.04 7.15 7.20 3hdfA1 TYR 89 HE2 0.02 0.02 -0.00 -0.04 6.85 6.84 3hdfA1 ILE 90 H 0.06 0.51 -0.20 -0.55 8.25 8.08 3hdfA1 ILE 90 HA 0.04 0.05 0.88 -0.75 4.18 4.40 3hdfA1 ILE 90 HB 0.04 0.09 0.22 -0.04 1.89 2.20 3hdfA1 ILE 90 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.39 3hdfA1 ILE 90 HG13 0.11 0.14 -0.15 -0.04 1.21 1.26 3hdfA1 ILE 90 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.79 3hdfA1 ILE 90 HD13 0.06 -0.04 -0.09 -0.04 0.88 0.78 3hdfA1 LYS 91 H 0.01 0.13 0.06 -0.55 8.42 8.07 3hdfA1 LYS 91 HA -0.01 0.23 0.62 -0.75 4.32 4.40 3hdfA1 LYS 91 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.85 3hdfA1 LYS 91 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 3hdfA1 LYS 91 HG2 -0.02 0.12 -0.22 -0.04 1.46 1.29 3hdfA1 LYS 91 HG3 0.02 0.03 -0.39 -0.04 1.46 1.08 3hdfA1 LYS 91 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 3hdfA1 LYS 91 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 3hdfA1 LYS 91 HE2 -0.04 0.01 0.00 -0.04 2.99 2.91 3hdfA1 LYS 91 HE3 0.00 0.07 0.01 -0.04 2.99 3.03 3hdfA1 VAL 92 H -0.02 0.10 -0.10 -0.55 8.24 7.67 3hdfA1 VAL 92 HA -0.03 0.17 0.88 -0.75 4.13 4.39 3hdfA1 VAL 92 HB -0.05 0.05 0.05 -0.04 2.12 2.12 3hdfA1 VAL 92 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.84 3hdfA1 VAL 92 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.68 3hdfA1 ASP 93 H -0.05 0.12 0.12 -0.55 8.40 8.04 3hdfA1 ASP 93 HA -0.05 0.07 0.58 -0.75 4.63 4.47 3hdfA1 ASP 93 HB2 -0.06 -0.01 0.14 -0.04 2.71 2.74 3hdfA1 ASP 93 HB3 -0.07 0.00 -0.06 -0.04 2.70 2.54 3hdfA1 ILE 94 H -0.09 0.18 0.17 -0.55 8.25 7.96 3hdfA1 ILE 94 HA -0.21 0.25 0.88 -0.75 4.18 4.35 3hdfA1 ILE 94 HB -0.20 -0.03 0.03 -0.04 1.89 1.65 3hdfA1 ILE 94 HG12 -0.09 0.08 0.01 -0.04 1.49 1.45 3hdfA1 ILE 94 HG13 -0.12 -0.05 -0.16 -0.04 1.21 0.83 3hdfA1 ILE 94 HG23 -0.12 0.04 -0.28 -0.04 0.93 0.52 3hdfA1 ILE 94 HD13 -0.13 -0.02 -0.14 -0.04 0.88 0.55 3hdfA1 PRO 95 HA -0.15 0.11 0.49 -0.51 4.44 4.38 3hdfA1 PRO 95 HB2 -0.16 -0.22 0.07 -0.04 2.28 1.93 3hdfA1 PRO 95 HB3 -0.12 0.08 0.13 -0.04 2.02 2.07 3hdfA1 PRO 95 HG2 -1.88 0.11 0.10 -0.04 2.03 0.31 3hdfA1 PRO 95 HG3 -1.04 0.12 0.09 -0.04 2.03 1.16 3hdfA1 PRO 95 HD2 -0.48 0.08 0.20 -0.04 3.68 3.43 3hdfA1 PRO 95 HD3 -0.49 0.26 0.20 -0.04 3.65 3.58 3hdfA1 GLU 96 H -0.01 0.20 0.21 -0.55 8.60 8.45 3hdfA1 GLU 96 HA -0.04 0.14 0.32 -0.75 4.29 3.96 3hdfA1 GLU 96 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 3hdfA1 GLU 96 HB3 0.00 0.08 0.15 -0.04 1.99 2.18 3hdfA1 GLU 96 HG2 0.04 -0.03 -0.08 -0.04 2.34 2.23 3hdfA1 GLU 96 HG3 0.03 0.05 -0.00 -0.04 2.34 2.38 3hdfA1 THR 97 H 0.08 0.09 -0.24 -0.55 8.28 7.66 3hdfA1 THR 97 HA 0.05 0.10 0.53 -0.75 4.39 4.33 3hdfA1 THR 97 HB 0.12 0.04 -0.02 -0.04 4.32 4.43 3hdfA1 THR 97 HG23 0.09 0.01 0.00 -0.04 1.22 1.28 3hdfA1 MET 98 H 0.02 0.18 -0.28 -0.55 8.47 7.85 3hdfA1 MET 98 HA 0.05 0.06 0.41 -0.75 4.52 4.29 3hdfA1 MET 98 HB2 -0.08 0.03 0.04 -0.04 2.15 2.09 3hdfA1 MET 98 HB3 -0.16 0.14 0.07 -0.04 2.03 2.04 3hdfA1 MET 98 HG2 -0.09 -0.02 -0.25 -0.04 2.63 2.23 3hdfA1 MET 98 HG3 -0.02 -0.03 -0.04 -0.04 2.56 2.43 3hdfA1 MET 98 HE3 -0.23 0.00 0.01 -0.04 2.10 1.85 3hdfA1 ARG 99 H -0.10 0.50 -0.17 -0.55 8.46 8.14 3hdfA1 ARG 99 HA -0.29 0.06 0.39 -0.75 4.34 3.75 3hdfA1 ARG 99 HB2 -0.15 0.07 0.01 -0.04 1.90 1.79 3hdfA1 ARG 99 HB3 -0.14 0.09 0.09 -0.04 1.80 1.80 3hdfA1 ARG 99 HG2 -0.66 -0.04 -0.18 -0.04 1.67 0.75 3hdfA1 ARG 99 HG3 -0.40 0.01 0.00 -0.04 1.67 1.24 3hdfA1 ARG 99 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.14 3hdfA1 ARG 99 HD3 0.11 0.00 -0.03 -0.04 3.22 3.27 3hdfA1 GLY 100 H -0.08 0.46 -0.22 -0.55 8.43 8.04 3hdfA1 GLY 100 HA2 -0.02 0.02 0.35 -0.51 4.01 3.86 3hdfA1 GLY 100 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 3hdfA1 ALA 101 H -0.01 0.42 -0.34 -0.55 8.40 7.92 3hdfA1 ALA 101 HA 0.11 -0.04 0.42 -0.75 4.34 4.08 3hdfA1 ALA 101 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 3hdfA1 LEU 102 H -0.08 0.60 -0.16 -0.55 8.37 8.18 3hdfA1 LEU 102 HA 0.08 -0.01 0.45 -0.75 4.35 4.12 3hdfA1 LEU 102 HB2 -0.21 0.15 0.13 -0.04 1.64 1.66 3hdfA1 LEU 102 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.52 3hdfA1 LEU 102 HG -0.09 0.17 -0.01 -0.04 1.64 1.67 3hdfA1 LEU 102 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.71 3hdfA1 LEU 102 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 3hdfA1 TYR 103 H -0.12 0.50 -0.18 -0.55 8.29 7.94 3hdfA1 TYR 103 HA 0.08 0.02 0.36 -0.75 4.56 4.26 3hdfA1 TYR 103 HB2 0.04 0.09 0.14 -0.04 3.06 3.28 3hdfA1 TYR 103 HB3 0.02 -0.05 0.06 -0.04 2.98 2.97 3hdfA1 TYR 103 HD2 0.03 -0.05 -0.10 -0.04 7.15 7.00 3hdfA1 TYR 103 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.75 3hdfA1 SER 104 H 0.21 0.51 -0.15 -0.55 8.46 8.49 3hdfA1 SER 104 HA 0.17 0.03 0.46 -0.75 4.49 4.39 3hdfA1 SER 104 HB2 0.20 -0.05 0.09 -0.04 3.95 4.15 3hdfA1 SER 104 HB3 0.29 0.10 0.12 -0.04 3.93 4.40 3hdfA1 PHE 105 H 0.38 0.60 -0.16 -0.55 8.34 8.60 3hdfA1 PHE 105 HA 0.48 -0.01 0.42 -0.75 4.62 4.77 3hdfA1 PHE 105 HB2 0.17 0.03 0.09 -0.04 3.15 3.40 3hdfA1 PHE 105 HB3 0.10 0.13 0.17 -0.04 3.06 3.42 3hdfA1 PHE 105 HD2 0.09 0.01 -0.13 -0.04 7.28 7.21 3hdfA1 PHE 105 HE2 -0.08 -0.02 -0.16 -0.04 7.38 7.08 3hdfA1 PHE 105 HZ -0.20 -0.02 -0.15 -0.04 7.32 6.90 3hdfA1 VAL 106 H 0.28 0.65 -0.12 -0.55 8.24 8.50 3hdfA1 VAL 106 HA -0.02 -0.01 0.27 -0.75 4.13 3.62 3hdfA1 VAL 106 HB 0.17 0.10 0.09 -0.04 2.12 2.43 3hdfA1 VAL 106 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 3hdfA1 VAL 106 HG23 0.24 0.04 -0.01 -0.04 0.95 1.17 3hdfA1 TYR 107 H 0.13 0.59 -0.18 -0.55 8.29 8.28 3hdfA1 TYR 107 HA -0.11 -0.03 0.40 -0.75 4.56 4.07 3hdfA1 TYR 107 HB2 -0.05 -0.00 0.11 -0.04 3.06 3.07 3hdfA1 TYR 107 HB3 -0.15 0.13 0.16 -0.04 2.98 3.08 3hdfA1 TYR 107 HD2 -0.14 0.04 -0.00 -0.04 7.15 7.00 3hdfA1 TYR 107 HE2 -0.07 -0.02 -0.05 -0.04 6.85 6.67 3hdfA1 ASN 108 H -0.41 0.38 -0.36 -0.55 8.53 7.59 3hdfA1 ASN 108 HA -0.73 0.10 0.63 -0.75 4.76 4.01 3hdfA1 ASN 108 HB2 -1.58 0.13 0.18 -0.04 2.88 1.57 3hdfA1 ASN 108 HB3 -1.52 -0.09 0.02 -0.04 2.79 1.16 3hdfA1 ASN 108 HD21 -0.78 0.41 0.13 -0.04 7.03 6.75 3hdfA1 ASN 108 HD22 -0.82 0.43 0.12 -0.04 7.74 7.43 3hdfA1 VAL 109 H -0.52 0.51 0.08 -0.55 8.24 7.76 3hdfA1 VAL 109 HA -0.39 0.09 0.60 -0.75 4.13 3.67 3hdfA1 VAL 109 HB -0.79 0.07 0.03 -0.04 2.12 1.39 3hdfA1 VAL 109 HG13 -0.36 -0.02 -0.05 -0.04 0.97 0.49 3hdfA1 VAL 109 HG23 -0.83 -0.01 -0.02 -0.04 0.95 0.05 3hdfA1 GLY 110 H -0.24 0.55 -0.02 -0.55 8.43 8.18 3hdfA1 GLY 110 HA2 -0.12 0.06 0.39 -0.51 4.01 3.83 3hdfA1 GLY 110 HA3 -0.13 0.11 0.75 -0.51 4.01 4.23 3hdfA1 ALA 111 H -0.05 0.19 0.15 -0.55 8.40 8.15 3hdfA1 ALA 111 HA -0.01 0.09 0.37 -0.75 4.34 4.04 3hdfA1 ALA 111 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 3hdfA1 GLY 112 H -0.04 0.04 -0.22 -0.55 8.43 7.66 3hdfA1 GLY 112 HA2 -0.04 0.17 0.52 -0.51 4.01 4.15 3hdfA1 GLY 112 HA3 -0.02 0.00 0.26 -0.51 4.01 3.74 3hdfA1 ASN 113 H -0.05 0.31 -0.44 -0.55 8.53 7.81 3hdfA1 ASN 113 HA 0.03 0.09 0.55 -0.75 4.76 4.67 3hdfA1 ASN 113 HB2 -0.10 0.23 0.10 -0.04 2.88 3.07 3hdfA1 ASN 113 HB3 -0.11 -0.06 0.03 -0.04 2.79 2.61 3hdfA1 ASN 113 HD21 -0.10 -0.02 0.06 -0.04 7.03 6.93 3hdfA1 ASN 113 HD22 -0.11 0.18 0.10 -0.04 7.74 7.87 3hdfA1 PHE 114 H 0.29 0.21 0.20 -0.55 8.34 8.47 3hdfA1 PHE 114 HA -0.00 0.12 0.43 -0.75 4.62 4.42 3hdfA1 PHE 114 HB2 0.02 0.03 0.11 -0.04 3.15 3.27 3hdfA1 PHE 114 HB3 0.01 0.06 0.16 -0.04 3.06 3.25 3hdfA1 PHE 114 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.26 3hdfA1 PHE 114 HE2 0.10 0.03 -0.03 -0.04 7.38 7.44 3hdfA1 PHE 114 HZ 0.16 0.03 -0.02 -0.04 7.32 7.45 3hdfA1 ARG 115 H -0.53 0.08 -0.31 -0.55 8.46 7.15 3hdfA1 ARG 115 HA -0.47 0.08 0.36 -0.75 4.34 3.56 3hdfA1 ARG 115 HB2 -0.29 0.02 -0.00 -0.04 1.90 1.58 3hdfA1 ARG 115 HB3 -0.12 0.04 -0.06 -0.04 1.80 1.62 3hdfA1 ARG 115 HG2 -0.48 0.04 -0.00 -0.04 1.67 1.19 3hdfA1 ARG 115 HG3 -0.88 -0.06 0.02 -0.04 1.67 0.70 3hdfA1 ARG 115 HD2 -0.69 0.02 -0.02 -0.04 3.22 2.49 3hdfA1 ARG 115 HD3 -0.79 0.03 -0.01 -0.04 3.22 2.41 3hdfA1 THR 116 H -0.05 0.26 -0.33 -0.55 8.28 7.60 3hdfA1 THR 116 HA 0.15 0.03 0.50 -0.75 4.39 4.30 3hdfA1 THR 116 HB 0.00 0.24 0.07 -0.04 4.32 4.59 3hdfA1 THR 116 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.09 3hdfA1 SER 117 H -0.01 0.36 -0.15 -0.55 8.46 8.10 3hdfA1 SER 117 HA -0.04 0.06 0.32 -0.75 4.49 4.09 3hdfA1 SER 117 HB2 0.06 0.04 0.12 -0.04 3.95 4.13 3hdfA1 SER 117 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 3hdfA1 THR 118 H 0.00 0.58 -0.16 -0.55 8.28 8.16 3hdfA1 THR 118 HA 0.04 0.05 0.39 -0.75 4.39 4.11 3hdfA1 THR 118 HB 0.06 -0.04 0.02 -0.04 4.32 4.32 3hdfA1 THR 118 HG23 0.20 0.05 0.02 -0.04 1.22 1.44 3hdfA1 LEU 119 H -0.06 0.42 -0.28 -0.55 8.37 7.90 3hdfA1 LEU 119 HA -0.09 -0.01 0.41 -0.75 4.35 3.91 3hdfA1 LEU 119 HB2 -0.25 0.11 0.15 -0.04 1.64 1.61 3hdfA1 LEU 119 HB3 -0.18 0.09 0.16 -0.04 1.64 1.67 3hdfA1 LEU 119 HG -0.21 -0.03 -0.15 -0.04 1.64 1.20 3hdfA1 LEU 119 HD13 -0.20 -0.02 0.04 -0.04 0.93 0.70 3hdfA1 LEU 119 HD23 -0.87 -0.01 -0.05 -0.04 0.89 -0.08 3hdfA1 LEU 120 H -0.04 0.61 -0.10 -0.55 8.37 8.30 3hdfA1 LEU 120 HA -0.02 -0.03 0.39 -0.75 4.35 3.93 3hdfA1 LEU 120 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 3hdfA1 LEU 120 HB3 0.05 0.11 0.01 -0.04 1.64 1.76 3hdfA1 LEU 120 HG 0.00 0.15 0.07 -0.04 1.64 1.82 3hdfA1 LEU 120 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 3hdfA1 LEU 120 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 3hdfA1 ARG 121 H 0.00 0.52 -0.16 -0.55 8.46 8.27 3hdfA1 ARG 121 HA 0.02 0.04 0.49 -0.75 4.34 4.14 3hdfA1 ARG 121 HB2 0.02 0.08 0.17 -0.04 1.90 2.13 3hdfA1 ARG 121 HB3 0.02 -0.06 -0.00 -0.04 1.80 1.72 3hdfA1 ARG 121 HG2 0.04 -0.02 0.06 -0.04 1.67 1.70 3hdfA1 ARG 121 HG3 0.03 0.18 0.10 -0.04 1.67 1.93 3hdfA1 ARG 121 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.18 3hdfA1 ARG 121 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 3hdfA1 LYS 122 H -0.01 0.58 -0.17 -0.55 8.42 8.27 3hdfA1 LYS 122 HA 0.00 -0.00 0.47 -0.75 4.32 4.03 3hdfA1 LYS 122 HB2 -0.02 0.12 0.12 -0.04 1.87 2.05 3hdfA1 LYS 122 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 3hdfA1 LYS 122 HG2 0.01 -0.08 -0.00 -0.04 1.46 1.34 3hdfA1 LYS 122 HG3 0.01 0.21 0.07 -0.04 1.46 1.70 3hdfA1 LYS 122 HD2 -0.01 -0.01 -0.18 -0.04 1.69 1.45 3hdfA1 LYS 122 HD3 0.01 -0.14 -0.41 -0.04 1.68 1.09 3hdfA1 LYS 122 HE2 0.03 0.02 -0.13 -0.04 2.99 2.87 3hdfA1 LYS 122 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.87 3hdfA1 ILE 123 H -0.03 0.53 -0.15 -0.55 8.25 8.06 3hdfA1 ILE 123 HA -0.04 -0.04 0.38 -0.75 4.18 3.73 3hdfA1 ILE 123 HB -0.04 0.13 0.14 -0.04 1.89 2.08 3hdfA1 ILE 123 HG12 -0.06 -0.06 -0.03 -0.04 1.49 1.30 3hdfA1 ILE 123 HG13 -0.06 0.06 0.02 -0.04 1.21 1.19 3hdfA1 ILE 123 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.65 3hdfA1 ILE 123 HD13 -0.08 -0.02 -0.09 -0.04 0.88 0.65 3hdfA1 ASN 124 H -0.01 0.67 -0.06 -0.55 8.53 8.58 3hdfA1 ASN 124 HA -0.02 -0.04 0.40 -0.75 4.76 4.35 3hdfA1 ASN 124 HB2 0.01 0.13 0.18 -0.04 2.88 3.16 3hdfA1 ASN 124 HB3 0.01 -0.03 0.02 -0.04 2.79 2.74 3hdfA1 ASN 124 HD21 0.06 0.53 0.19 -0.04 7.03 7.77 3hdfA1 ASN 124 HD22 0.04 -0.07 -0.01 -0.04 7.74 7.66 3hdfA1 GLN 125 H -0.01 0.35 -0.40 -0.55 8.47 7.87 3hdfA1 GLN 125 HA -0.00 0.11 0.60 -0.75 4.36 4.30 3hdfA1 GLN 125 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 3hdfA1 GLN 125 HB3 0.00 -0.08 0.10 -0.04 2.02 2.00 3hdfA1 GLN 125 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 3hdfA1 GLN 125 HG3 0.01 0.08 0.00 -0.04 2.39 2.44 3hdfA1 GLN 125 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 3hdfA1 GLN 125 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 3hdfA1 GLY 126 H -0.02 0.41 -0.42 -0.55 8.43 7.86 3hdfA1 GLY 126 HA2 -0.03 0.04 0.32 -0.51 4.01 3.83 3hdfA1 GLY 126 HA3 -0.01 0.10 0.55 -0.51 4.01 4.13 3hdfA1 ASP 127 H -0.01 0.50 -0.16 -0.55 8.40 8.19 3hdfA1 ASP 127 HA 0.01 0.10 0.67 -0.75 4.63 4.65 3hdfA1 ASP 127 HB2 0.01 0.11 0.04 -0.04 2.71 2.82 3hdfA1 ASP 127 HB3 0.00 0.03 0.22 -0.04 2.70 2.91 3hdfA1 ILE 128 H 0.01 0.54 -0.12 -0.55 8.25 8.13 3hdfA1 ILE 128 HA 0.00 0.06 0.34 -0.75 4.18 3.83 3hdfA1 ILE 128 HB 0.06 0.07 -0.01 -0.04 1.89 1.98 3hdfA1 ILE 128 HG12 0.01 0.18 -0.03 -0.04 1.49 1.60 3hdfA1 ILE 128 HG13 0.02 0.08 -0.03 -0.04 1.21 1.23 3hdfA1 ILE 128 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.90 3hdfA1 ILE 128 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 3hdfA1 LYS 129 H 0.02 0.19 -0.03 -0.55 8.42 8.05 3hdfA1 LYS 129 HA 0.02 0.09 0.47 -0.75 4.32 4.15 3hdfA1 LYS 129 HB2 0.02 -0.03 0.09 -0.04 1.87 1.90 3hdfA1 LYS 129 HB3 0.02 0.02 -0.01 -0.04 1.79 1.77 3hdfA1 LYS 129 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 3hdfA1 LYS 129 HG3 0.03 0.03 0.15 -0.04 1.46 1.62 3hdfA1 LYS 129 HD2 0.02 -0.02 0.07 -0.04 1.69 1.72 3hdfA1 LYS 129 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 3hdfA1 LYS 129 HE2 0.03 0.22 0.13 -0.04 2.99 3.33 3hdfA1 LYS 129 HE3 0.02 -0.04 0.06 -0.04 2.99 2.98 3hdfA1 GLY 130 H 0.01 0.10 -0.34 -0.55 8.43 7.66 3hdfA1 GLY 130 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 3hdfA1 GLY 130 HA3 0.01 0.09 0.24 -0.51 4.01 3.85 3hdfA1 ALA 131 H -0.00 0.42 -0.25 -0.55 8.40 8.02 3hdfA1 ALA 131 HA -0.03 0.03 0.46 -0.75 4.34 4.05 3hdfA1 ALA 131 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 3hdfA1 CYS 132 H 0.01 0.66 -0.15 -0.55 8.50 8.47 3hdfA1 CYS 132 HA -0.01 -0.03 0.41 -0.75 4.58 4.20 3hdfA1 CYS 132 HB2 0.02 0.02 0.01 -0.04 2.97 2.98 3hdfA1 CYS 132 HB3 0.02 0.13 0.18 -0.04 2.97 3.26 3hdfA1 ASP 133 H 0.01 0.64 -0.12 -0.55 8.40 8.38 3hdfA1 ASP 133 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 3hdfA1 ASP 133 HB2 0.03 0.10 0.14 -0.04 2.71 2.93 3hdfA1 ASP 133 HB3 0.03 -0.04 -0.02 -0.04 2.70 2.63 3hdfA1 GLN 134 H 0.03 0.52 -0.25 -0.55 8.47 8.22 3hdfA1 GLN 134 HA 0.11 0.00 0.38 -0.75 4.36 4.10 3hdfA1 GLN 134 HB2 0.04 0.02 0.09 -0.04 2.15 2.26 3hdfA1 GLN 134 HB3 -0.00 0.14 0.16 -0.04 2.02 2.28 3hdfA1 GLN 134 HG2 0.08 -0.02 -0.30 -0.04 2.40 2.12 3hdfA1 GLN 134 HG3 0.12 -0.05 0.01 -0.04 2.39 2.43 3hdfA1 GLN 134 HE21 -0.10 0.36 0.15 -0.04 6.97 7.34 3hdfA1 GLN 134 HE22 -0.06 -0.08 -0.03 -0.04 7.69 7.48 3hdfA1 LEU 135 H 0.02 0.56 -0.09 -0.55 8.37 8.30 3hdfA1 LEU 135 HA 0.13 -0.01 0.38 -0.75 4.35 4.09 3hdfA1 LEU 135 HB2 -0.00 0.14 0.14 -0.04 1.64 1.87 3hdfA1 LEU 135 HB3 0.01 -0.10 -0.00 -0.04 1.64 1.50 3hdfA1 LEU 135 HG -0.10 0.20 0.07 -0.04 1.64 1.76 3hdfA1 LEU 135 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 3hdfA1 LEU 135 HD23 -0.19 -0.03 -0.04 -0.04 0.89 0.60 3hdfA1 ARG 136 H 0.04 0.60 -0.26 -0.55 8.46 8.29 3hdfA1 ARG 136 HA -0.02 -0.04 0.40 -0.75 4.34 3.93 3hdfA1 ARG 136 HB2 0.01 0.14 0.09 -0.04 1.90 2.10 3hdfA1 ARG 136 HB3 -0.01 -0.06 0.09 -0.04 1.80 1.78 3hdfA1 ARG 136 HG2 -0.03 -0.09 -0.01 -0.04 1.67 1.49 3hdfA1 ARG 136 HG3 -0.00 0.18 0.01 -0.04 1.67 1.81 3hdfA1 ARG 136 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 3hdfA1 ARG 136 HD3 0.00 0.02 -0.08 -0.04 3.22 3.11 3hdfA1 ARG 137 H 0.11 0.48 -0.41 -0.55 8.46 8.09 3hdfA1 ARG 137 HA -0.06 0.06 0.61 -0.75 4.34 4.20 3hdfA1 ARG 137 HB2 0.04 0.09 0.08 -0.04 1.90 2.07 3hdfA1 ARG 137 HB3 -0.25 -0.07 0.08 -0.04 1.80 1.51 3hdfA1 ARG 137 HG2 0.07 0.26 0.12 -0.04 1.67 2.08 3hdfA1 ARG 137 HG3 0.06 -0.07 0.05 -0.04 1.67 1.67 3hdfA1 ARG 137 HD2 -0.05 -0.04 0.04 -0.04 3.22 3.13 3hdfA1 ARG 137 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3hdfA1 TRP 138 H 0.27 0.52 -0.23 -0.55 7.97 7.98 3hdfA1 TRP 138 HA -0.00 0.14 0.66 -0.75 4.62 4.66 3hdfA1 TRP 138 HB2 0.01 0.16 0.12 -0.04 3.23 3.47 3hdfA1 TRP 138 HB3 0.01 -0.10 0.15 -0.04 3.23 3.25 3hdfA1 TRP 138 HD1 0.03 0.26 0.04 -0.04 7.22 7.51 3hdfA1 TRP 138 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.15 3hdfA1 TRP 138 HE3 0.04 -0.08 0.04 -0.04 7.59 7.55 3hdfA1 TRP 138 HZ2 0.06 -0.02 -0.01 -0.04 7.44 7.43 3hdfA1 TRP 138 HZ3 0.04 -0.00 -0.00 -0.04 7.13 7.12 3hdfA1 TRP 138 HH2 0.05 -0.00 -0.00 -0.04 7.19 7.20 3hdfA1 THR 139 H -0.07 0.31 -0.34 -0.55 8.28 7.63 3hdfA1 THR 139 HA -0.20 -0.01 0.27 -0.75 4.39 3.70 3hdfA1 THR 139 HB -0.92 0.04 0.02 -0.04 4.32 3.42 3hdfA1 THR 139 HG23 -0.64 -0.02 -0.05 -0.04 1.22 0.47 3hdfA1 TYR 140 H -0.12 0.17 -0.33 -0.55 8.29 7.46 3hdfA1 TYR 140 HA 0.01 0.20 0.86 -0.75 4.56 4.88 3hdfA1 TYR 140 HB2 -0.03 0.04 -0.01 -0.04 3.06 3.03 3hdfA1 TYR 140 HB3 -0.01 0.02 0.11 -0.04 2.98 3.06 3hdfA1 TYR 140 HD2 -0.01 0.05 -0.05 -0.04 7.15 7.09 3hdfA1 TYR 140 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 3hdfA1 ALA 141 H 0.08 0.31 -0.28 -0.55 8.40 7.97 3hdfA1 ALA 141 HA 0.06 0.06 0.44 -0.75 4.34 4.15 3hdfA1 ALA 141 HB3 0.30 -0.02 0.09 -0.04 1.41 1.74 3hdfA1 GLY 142 H 0.13 0.09 -0.11 -0.55 8.43 7.99 3hdfA1 GLY 142 HA2 0.09 -0.03 0.24 -0.51 4.01 3.80 3hdfA1 GLY 142 HA3 0.09 0.10 0.25 -0.51 4.01 3.94 3hdfA1 GLY 143 H 0.15 -0.03 -0.05 -0.55 8.43 7.96 3hdfA1 GLY 143 HA2 0.09 0.20 0.63 -0.51 4.01 4.42 3hdfA1 GLY 143 HA3 0.12 -0.09 0.33 -0.51 4.01 3.85 3hdfA1 LYS 144 H 0.08 0.05 0.08 -0.55 8.42 8.08 3hdfA1 LYS 144 HA 0.03 0.04 0.36 -0.75 4.32 4.00 3hdfA1 LYS 144 HB2 -0.03 0.05 0.09 -0.04 1.87 1.93 3hdfA1 LYS 144 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 3hdfA1 LYS 144 HG2 0.14 -0.16 -0.18 -0.04 1.46 1.22 3hdfA1 LYS 144 HG3 0.02 0.20 -0.96 -0.04 1.46 0.68 3hdfA1 LYS 144 HD2 -0.17 0.02 0.01 -0.04 1.69 1.51 3hdfA1 LYS 144 HD3 -0.39 -0.10 -0.04 -0.04 1.68 1.11 3hdfA1 LYS 144 HE2 -0.35 -0.04 0.07 -0.04 2.99 2.62 3hdfA1 LYS 144 HE3 -0.17 -0.04 0.04 -0.04 2.99 2.78 3hdfA1 GLN 145 H 0.04 0.09 0.13 -0.55 8.47 8.19 3hdfA1 GLN 145 HA 0.12 0.07 0.70 -0.75 4.36 4.49 3hdfA1 GLN 145 HB2 0.05 0.00 0.13 -0.04 2.15 2.29 3hdfA1 GLN 145 HB3 0.04 -0.05 0.12 -0.04 2.02 2.09 3hdfA1 GLN 145 HG2 0.12 0.25 -0.33 -0.04 2.40 2.40 3hdfA1 GLN 145 HG3 0.09 -0.04 0.02 -0.04 2.39 2.41 3hdfA1 GLN 145 HE21 0.06 0.02 -0.01 -0.04 6.97 7.00 3hdfA1 GLN 145 HE22 0.11 0.15 -0.11 -0.04 7.69 7.80 3hdfA1 TRP 146 H 0.32 0.10 0.06 -0.55 7.97 7.90 3hdfA1 TRP 146 HA -0.02 0.03 0.44 -0.75 4.62 4.32 3hdfA1 TRP 146 HB2 0.01 -0.04 0.12 -0.04 3.23 3.28 3hdfA1 TRP 146 HB3 0.03 0.01 0.04 -0.04 3.23 3.27 3hdfA1 TRP 146 HD1 0.04 0.34 -0.28 -0.04 7.22 7.28 3hdfA1 TRP 146 HE1 0.05 -0.05 -0.33 -0.04 10.20 9.84 3hdfA1 TRP 146 HE3 -0.05 0.02 -0.04 -0.04 7.59 7.48 3hdfA1 TRP 146 HZ2 0.03 -0.04 -0.16 -0.04 7.44 7.23 3hdfA1 TRP 146 HZ3 -0.17 0.00 -0.04 -0.04 7.13 6.88 3hdfA1 TRP 146 HH2 -0.35 0.01 0.01 -0.04 7.19 6.81 3hdfA1 LYS 147 H -0.48 0.13 0.15 -0.55 8.42 7.66 3hdfA1 LYS 147 HA 0.10 0.12 0.64 -0.75 4.32 4.42 3hdfA1 LYS 147 HB2 -0.16 0.00 0.04 -0.04 1.87 1.70 3hdfA1 LYS 147 HB3 0.16 0.07 -0.19 -0.04 1.79 1.78 3hdfA1 LYS 147 HG2 -0.13 0.18 -0.03 -0.04 1.46 1.43 3hdfA1 LYS 147 HG3 -0.13 0.01 -0.04 -0.04 1.46 1.26 3hdfA1 LYS 147 HD2 0.06 -0.13 -0.21 -0.04 1.69 1.37 3hdfA1 LYS 147 HD3 0.06 0.07 -0.22 -0.04 1.68 1.54 3hdfA1 LYS 147 HE2 -0.00 0.09 -0.02 -0.04 2.99 3.02 3hdfA1 LYS 147 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 3hdfA1 GLY 148 H 0.22 0.13 0.16 -0.55 8.43 8.39 3hdfA1 GLY 148 HA2 -0.26 -0.03 0.32 -0.51 4.01 3.53 3hdfA1 GLY 148 HA3 0.00 0.16 0.86 -0.51 4.01 4.53 3hdfA1 LEU 149 H -0.11 0.09 0.14 -0.55 8.37 7.95 3hdfA1 LEU 149 HA -0.00 0.19 0.61 -0.75 4.35 4.40 3hdfA1 LEU 149 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.59 3hdfA1 LEU 149 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 3hdfA1 LEU 149 HG -0.36 -0.08 -0.05 -0.04 1.64 1.11 3hdfA1 LEU 149 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.85 3hdfA1 LEU 149 HD23 0.03 0.03 -0.05 -0.04 0.89 0.86 3hdfA1 MET 150 H 0.11 0.03 -0.09 -0.55 8.47 7.97 3hdfA1 MET 150 HA 0.08 0.13 0.77 -0.75 4.52 4.75 3hdfA1 MET 150 HB2 0.21 -0.00 0.01 -0.04 2.15 2.33 3hdfA1 MET 150 HB3 0.15 0.07 -0.06 -0.04 2.03 2.15 3hdfA1 MET 150 HG2 0.07 0.01 -0.03 -0.04 2.63 2.64 3hdfA1 MET 150 HG3 0.08 -0.05 -0.10 -0.04 2.56 2.44 3hdfA1 MET 150 HE3 0.11 -0.01 -0.12 -0.04 2.10 2.05 3hdfA1 THR 151 H 0.04 0.06 0.11 -0.55 8.28 7.94 3hdfA1 THR 151 HA 0.05 0.32 0.74 -0.75 4.39 4.74 3hdfA1 THR 151 HB -0.09 -0.03 0.14 -0.04 4.32 4.31 3hdfA1 THR 151 HG23 0.04 0.07 -0.05 -0.04 1.22 1.23 3hdfA1 ARG 152 H -0.60 0.25 0.12 -0.55 8.46 7.67 3hdfA1 ARG 152 HA -1.04 0.13 0.49 -0.75 4.34 3.17 3hdfA1 ARG 152 HB2 -1.48 0.05 0.12 -0.04 1.90 0.55 3hdfA1 ARG 152 HB3 -0.55 0.05 0.06 -0.04 1.80 1.31 3hdfA1 ARG 152 HG2 -0.53 -0.06 -0.00 -0.04 1.67 1.03 3hdfA1 ARG 152 HG3 -1.74 0.03 0.03 -0.04 1.67 -0.05 3hdfA1 ARG 152 HD2 -0.48 0.00 -0.01 -0.04 3.22 2.70 3hdfA1 ARG 152 HD3 -0.28 0.06 -0.05 -0.04 3.22 2.91 3hdfA1 ARG 153 H -0.22 0.12 -0.12 -0.55 8.46 7.68 3hdfA1 ARG 153 HA -0.14 0.13 0.40 -0.75 4.34 3.97 3hdfA1 ARG 153 HB2 -0.10 0.08 0.08 -0.04 1.90 1.92 3hdfA1 ARG 153 HB3 -0.08 -0.02 0.04 -0.04 1.80 1.70 3hdfA1 ARG 153 HG2 -0.04 0.06 -0.03 -0.04 1.67 1.61 3hdfA1 ARG 153 HG3 -0.06 -0.03 -0.19 -0.04 1.67 1.36 3hdfA1 ARG 153 HD2 -0.05 0.04 -0.01 -0.04 3.22 3.16 3hdfA1 ARG 153 HD3 -0.08 -0.07 0.08 -0.04 3.22 3.11 3hdfA1 GLU 154 H -0.10 0.05 -0.36 -0.55 8.60 7.65 3hdfA1 GLU 154 HA -0.03 0.09 0.43 -0.75 4.29 4.02 3hdfA1 GLU 154 HB2 -0.00 0.05 0.12 -0.04 2.09 2.22 3hdfA1 GLU 154 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 3hdfA1 GLU 154 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 3hdfA1 GLU 154 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 3hdfA1 ILE 155 H -0.08 0.37 -0.25 -0.55 8.25 7.74 3hdfA1 ILE 155 HA 0.04 0.02 0.54 -0.75 4.18 4.03 3hdfA1 ILE 155 HB -0.06 0.17 0.14 -0.04 1.89 2.09 3hdfA1 ILE 155 HG12 0.18 -0.03 0.06 -0.04 1.49 1.67 3hdfA1 ILE 155 HG13 0.10 0.05 0.01 -0.04 1.21 1.32 3hdfA1 ILE 155 HG23 0.12 -0.01 -0.19 -0.04 0.93 0.81 3hdfA1 ILE 155 HD13 0.46 -0.02 -0.13 -0.04 0.88 1.16 3hdfA1 GLU 156 H -0.09 0.52 -0.08 -0.55 8.60 8.40 3hdfA1 GLU 156 HA -0.03 0.02 0.40 -0.75 4.29 3.92 3hdfA1 GLU 156 HB2 -0.08 0.09 0.16 -0.04 2.09 2.22 3hdfA1 GLU 156 HB3 -0.05 -0.01 -0.09 -0.04 1.99 1.80 3hdfA1 GLU 156 HG2 -0.04 -0.04 -0.07 -0.04 2.34 2.15 3hdfA1 GLU 156 HG3 -0.10 0.07 -0.02 -0.04 2.34 2.25 3hdfA1 ARG 157 H -0.04 0.58 -0.21 -0.55 8.46 8.23 3hdfA1 ARG 157 HA -0.04 0.01 0.33 -0.75 4.34 3.89 3hdfA1 ARG 157 HB2 -0.04 0.05 0.09 -0.04 1.90 1.95 3hdfA1 ARG 157 HB3 -0.03 0.08 0.13 -0.04 1.80 1.94 3hdfA1 ARG 157 HG2 -0.06 0.00 -0.17 -0.04 1.67 1.40 3hdfA1 ARG 157 HG3 -0.06 -0.02 0.01 -0.04 1.67 1.56 3hdfA1 ARG 157 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3hdfA1 ARG 157 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.09 3hdfA1 GLU 158 H 0.01 0.49 -0.25 -0.55 8.60 8.30 3hdfA1 GLU 158 HA 0.02 -0.00 0.30 -0.75 4.29 3.86 3hdfA1 GLU 158 HB2 0.05 0.04 0.10 -0.04 2.09 2.25 3hdfA1 GLU 158 HB3 0.07 0.08 0.17 -0.04 1.99 2.27 3hdfA1 GLU 158 HG2 0.11 0.22 -0.34 -0.04 2.34 2.29 3hdfA1 GLU 158 HG3 0.20 -0.03 -0.30 -0.04 2.34 2.16 3hdfA1 ILE 159 H 0.05 0.51 -0.11 -0.55 8.25 8.15 3hdfA1 ILE 159 HA 0.20 0.03 0.42 -0.75 4.18 4.07 3hdfA1 ILE 159 HB 0.00 0.10 0.10 -0.04 1.89 2.05 3hdfA1 ILE 159 HG12 -0.06 -0.00 -0.05 -0.04 1.49 1.34 3hdfA1 ILE 159 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.14 3hdfA1 ILE 159 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.65 3hdfA1 ILE 159 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 3hdfA1 CYS 160 H 0.02 0.75 -0.04 -0.55 8.50 8.68 3hdfA1 CYS 160 HA 0.03 0.00 0.36 -0.75 4.58 4.22 3hdfA1 CYS 160 HB2 -0.02 0.11 0.07 -0.04 2.97 3.09 3hdfA1 CYS 160 HB3 -0.01 -0.05 -0.01 -0.04 2.97 2.85 3hdfA1 LEU 161 H -0.05 0.62 -0.19 -0.55 8.37 8.21 3hdfA1 LEU 161 HA -0.11 0.01 0.45 -0.75 4.35 3.95 3hdfA1 LEU 161 HB2 -0.24 0.23 0.13 -0.04 1.64 1.72 3hdfA1 LEU 161 HB3 -0.36 -0.04 0.04 -0.04 1.64 1.24 3hdfA1 LEU 161 HG -0.13 -0.03 0.05 -0.04 1.64 1.48 3hdfA1 LEU 161 HD13 -0.07 0.02 -0.02 -0.04 0.93 0.82 3hdfA1 LEU 161 HD23 -0.13 -0.02 -0.02 -0.04 0.89 0.68 3hdfA1 TRP 162 H 0.10 0.29 -0.47 -0.55 7.97 7.34 3hdfA1 TRP 162 HA -0.01 0.13 0.68 -0.75 4.62 4.66 3hdfA1 TRP 162 HB2 -0.02 0.16 0.12 -0.04 3.23 3.45 3hdfA1 TRP 162 HB3 -0.02 -0.04 0.06 -0.04 3.23 3.19 3hdfA1 TRP 162 HD1 -0.03 0.28 0.09 -0.04 7.22 7.52 3hdfA1 TRP 162 HE1 -0.02 -0.17 -0.02 -0.04 10.20 9.95 3hdfA1 TRP 162 HE3 -0.01 0.08 0.09 -0.04 7.59 7.70 3hdfA1 TRP 162 HZ2 -0.01 -0.12 0.02 -0.04 7.44 7.29 3hdfA1 TRP 162 HZ3 -0.01 0.01 0.02 -0.04 7.13 7.12 3hdfA1 TRP 162 HH2 -0.01 -0.03 0.01 -0.04 7.19 7.13 3hdfA1 GLY 163 H 0.11 0.24 -0.27 -0.55 8.43 7.96 3hdfA1 GLY 163 HA2 0.09 -0.03 0.45 -0.51 4.01 4.00 3hdfA1 GLY 163 HA3 0.06 -0.05 0.18 -0.51 4.01 3.69 3hdfA1 GLN 164 H 0.01 0.21 -0.36 -0.55 8.47 7.79 3hdfA1 GLN 164 HA 0.01 0.07 0.32 -0.75 4.36 4.00