============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 2 0.900 -23.975 134.504 31.726 -99.200 -91.000 HIS 3 0.900 -29.350 129.625 29.292 -99.200 -91.000 TYR 4 0.840 -26.698 130.931 26.070 -99.200 -91.000 TRP 7 1.040 -24.881 126.012 27.885 -99.200 -91.000 TRP6 7 1.020 -26.130 125.988 25.872 -99.200 -91.000 TYR 11 0.840 -17.303 126.431 21.654 -99.200 -91.000 PHE 24 1.000 -20.757 128.812 24.809 -99.200 -91.000 HIS 27 0.900 -23.825 134.333 26.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hugD1 ASP 24 HA 0.04 -0.02 0.14 -0.75 4.63 4.04 3hugD1 ASP 24 HB2 0.04 0.01 0.04 -0.04 2.71 2.76 3hugD1 ASP 24 HB3 0.06 -0.02 -0.05 -0.04 2.70 2.65 3hugD1 HIS 25 H 0.28 0.23 0.06 -0.55 8.41 8.44 3hugD1 HIS 25 HA 0.02 0.11 0.30 -0.75 4.63 4.30 3hugD1 HIS 25 HB2 -0.00 -0.04 0.13 -0.04 3.26 3.31 3hugD1 HIS 25 HB3 0.03 0.12 0.11 -0.04 3.20 3.42 3hugD1 HIS 25 HD2 0.03 0.08 0.11 -0.04 6.97 7.15 3hugD1 HIS 25 HE1 0.19 -0.06 -0.03 -0.04 7.75 7.80 3hugD1 HIS 26 H 0.18 0.22 0.04 -0.55 8.41 8.31 3hugD1 HIS 26 HA -0.11 0.13 0.20 -0.75 4.63 4.09 3hugD1 HIS 26 HB2 -0.00 0.03 0.04 -0.04 3.26 3.29 3hugD1 HIS 26 HB3 -0.10 0.07 0.07 -0.04 3.20 3.20 3hugD1 HIS 26 HD2 0.09 0.02 -0.06 -0.04 6.97 6.97 3hugD1 HIS 26 HE1 -0.69 0.04 0.00 -0.04 7.75 7.07 3hugD1 TYR 27 H -0.94 0.10 -0.24 -0.55 8.29 6.65 3hugD1 TYR 27 HA -1.52 0.05 0.33 -0.75 4.56 2.67 3hugD1 TYR 27 HB2 -1.00 0.02 -0.00 -0.04 3.06 2.04 3hugD1 TYR 27 HB3 -0.58 0.03 0.02 -0.04 2.98 2.41 3hugD1 TYR 27 HD2 -1.72 0.00 -0.00 -0.04 7.15 5.39 3hugD1 TYR 27 HE2 -0.76 0.02 -0.04 -0.04 6.85 6.03 3hugD1 ALA 28 H -0.53 0.49 -0.41 -0.55 8.40 7.40 3hugD1 ALA 28 HA -0.03 0.00 0.34 -0.75 4.34 3.89 3hugD1 ALA 28 HB3 -0.16 0.02 0.08 -0.04 1.41 1.30 3hugD1 MET 29 H 0.05 0.56 -0.23 -0.55 8.47 8.31 3hugD1 MET 29 HA 0.08 0.12 0.61 -0.75 4.52 4.58 3hugD1 MET 29 HB2 0.29 0.10 0.05 -0.04 2.15 2.54 3hugD1 MET 29 HB3 0.10 -0.04 0.11 -0.04 2.03 2.16 3hugD1 MET 29 HG2 0.08 0.03 0.04 -0.04 2.63 2.74 3hugD1 MET 29 HG3 0.07 -0.01 0.03 -0.04 2.56 2.61 3hugD1 MET 29 HE3 0.03 -0.00 0.01 -0.04 2.10 2.10 3hugD1 TRP 30 H 0.24 0.57 -0.28 -0.55 7.97 7.95 3hugD1 TRP 30 HA -0.19 0.11 0.52 -0.75 4.62 4.31 3hugD1 TRP 30 HB2 -0.82 0.16 0.06 -0.04 3.23 2.59 3hugD1 TRP 30 HB3 -0.70 -0.07 0.07 -0.04 3.23 2.49 3hugD1 TRP 30 HD1 -0.11 -0.12 -0.22 -0.04 7.22 6.73 3hugD1 TRP 30 HE1 -0.06 0.01 -0.15 -0.04 10.20 9.96 3hugD1 TRP 30 HE3 -0.14 0.02 -0.04 -0.04 7.59 7.39 3hugD1 TRP 30 HZ2 0.07 0.01 -0.06 -0.04 7.44 7.42 3hugD1 TRP 30 HZ3 0.14 0.09 0.06 -0.04 7.13 7.38 3hugD1 TRP 30 HH2 0.16 -0.01 -0.02 -0.04 7.19 7.28 3hugD1 ASP 31 H 0.08 0.28 -0.33 -0.55 8.40 7.88 3hugD1 ASP 31 HA 0.12 0.06 0.26 -0.75 4.63 4.32 3hugD1 ASP 31 HB2 0.17 0.03 -0.11 -0.04 2.71 2.75 3hugD1 ASP 31 HB3 0.20 0.04 0.07 -0.04 2.70 2.96 3hugD1 ALA 32 H 0.04 0.18 -0.17 -0.55 8.40 7.91 3hugD1 ALA 32 HA 0.05 0.12 0.42 -0.75 4.34 4.17 3hugD1 ALA 32 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 3hugD1 ALA 33 H -0.03 0.16 -0.18 -0.55 8.40 7.80 3hugD1 ALA 33 HA -0.05 0.06 0.33 -0.75 4.34 3.93 3hugD1 ALA 33 HB3 -0.15 0.03 -0.00 -0.04 1.41 1.24 3hugD1 TYR 34 H 0.05 0.54 -0.33 -0.55 8.29 8.00 3hugD1 TYR 34 HA -0.00 -0.06 0.36 -0.75 4.56 4.10 3hugD1 TYR 34 HB2 -0.19 -0.04 0.03 -0.04 3.06 2.82 3hugD1 TYR 34 HB3 0.05 0.17 0.15 -0.04 2.98 3.31 3hugD1 TYR 34 HD2 0.21 -0.02 -0.04 -0.04 7.15 7.26 3hugD1 TYR 34 HE2 0.13 0.00 -0.05 -0.04 6.85 6.90 3hugD1 VAL 35 H 0.14 0.56 0.02 -0.55 8.24 8.40 3hugD1 VAL 35 HA -0.18 0.04 0.38 -0.75 4.13 3.63 3hugD1 VAL 35 HB 0.06 0.02 0.16 -0.04 2.12 2.32 3hugD1 VAL 35 HG13 0.01 0.04 -0.03 -0.04 0.97 0.94 3hugD1 VAL 35 HG23 0.19 0.01 0.02 -0.04 0.95 1.13 3hugD1 LEU 36 H -0.03 0.53 -0.26 -0.55 8.37 8.06 3hugD1 LEU 36 HA -0.04 0.09 0.53 -0.75 4.35 4.18 3hugD1 LEU 36 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.56 3hugD1 LEU 36 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.61 3hugD1 LEU 36 HG -0.01 0.13 0.01 -0.04 1.64 1.73 3hugD1 LEU 36 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 3hugD1 LEU 36 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 3hugD1 GLY 37 H -0.10 0.39 -0.37 -0.55 8.43 7.81 3hugD1 GLY 37 HA2 -0.10 0.02 0.30 -0.51 4.01 3.72 3hugD1 GLY 37 HA3 -0.06 0.10 0.57 -0.51 4.01 4.11 3hugD1 ALA 38 H -0.06 0.50 0.05 -0.55 8.40 8.35 3hugD1 ALA 38 HA -0.05 0.19 0.49 -0.75 4.34 4.22 3hugD1 ALA 38 HB3 -0.06 -0.02 0.00 -0.04 1.41 1.29 3hugD1 LEU 39 H -0.03 0.16 -0.20 -0.55 8.37 7.76 3hugD1 LEU 39 HA -0.11 0.02 0.59 -0.75 4.35 4.10 3hugD1 LEU 39 HB2 0.07 0.06 -0.03 -0.04 1.64 1.70 3hugD1 LEU 39 HB3 0.09 0.03 -0.18 -0.04 1.64 1.53 3hugD1 LEU 39 HG 0.01 -0.08 -0.22 -0.04 1.64 1.31 3hugD1 LEU 39 HD13 -0.32 -0.02 -0.13 -0.04 0.93 0.41 3hugD1 LEU 39 HD23 0.20 0.00 -0.14 -0.04 0.89 0.91 3hugD1 SER 40 H -0.06 0.08 0.14 -0.55 8.46 8.08 3hugD1 SER 40 HA -0.00 0.21 0.53 -0.75 4.49 4.47 3hugD1 SER 40 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 3hugD1 SER 40 HB3 -0.02 0.15 0.15 -0.04 3.93 4.17 3hugD1 ALA 41 H 0.02 0.20 0.15 -0.55 8.40 8.22 3hugD1 ALA 41 HA 0.06 0.15 0.40 -0.75 4.34 4.19 3hugD1 ALA 41 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3hugD1 ALA 42 H 0.05 0.09 -0.17 -0.55 8.40 7.82 3hugD1 ALA 42 HA 0.08 0.11 0.41 -0.75 4.34 4.19 3hugD1 ALA 42 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 3hugD1 ASP 43 H 0.08 0.04 -0.22 -0.55 8.40 7.76 3hugD1 ASP 43 HA 0.34 0.05 0.38 -0.75 4.63 4.63 3hugD1 ASP 43 HB2 -0.00 -0.05 0.11 -0.04 2.71 2.73 3hugD1 ASP 43 HB3 -0.02 0.04 -0.04 -0.04 2.70 2.64 3hugD1 ARG 44 H 0.14 0.73 -0.34 -0.55 8.46 8.44 3hugD1 ARG 44 HA 0.34 -0.01 0.37 -0.75 4.34 4.29 3hugD1 ARG 44 HB2 0.16 0.08 -0.07 -0.04 1.90 2.03 3hugD1 ARG 44 HB3 0.14 0.11 0.07 -0.04 1.80 2.07 3hugD1 ARG 44 HG2 0.23 -0.03 -0.14 -0.04 1.67 1.70 3hugD1 ARG 44 HG3 0.47 -0.05 0.02 -0.04 1.67 2.07 3hugD1 ARG 44 HD2 0.12 -0.00 -0.03 -0.04 3.22 3.27 3hugD1 ARG 44 HD3 0.08 0.05 -0.04 -0.04 3.22 3.27 3hugD1 ARG 45 H 0.14 0.44 -0.20 -0.55 8.46 8.28 3hugD1 ARG 45 HA 0.08 0.05 0.47 -0.75 4.34 4.18 3hugD1 ARG 45 HB2 0.08 0.10 0.18 -0.04 1.90 2.22 3hugD1 ARG 45 HB3 0.06 -0.03 -0.02 -0.04 1.80 1.76 3hugD1 ARG 45 HG2 0.05 -0.01 0.02 -0.04 1.67 1.68 3hugD1 ARG 45 HG3 0.07 -0.02 0.01 -0.04 1.67 1.69 3hugD1 ARG 45 HD2 0.06 0.05 -0.04 -0.04 3.22 3.25 3hugD1 ARG 45 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.17 3hugD1 GLU 46 H 0.16 0.48 -0.05 -0.55 8.60 8.65 3hugD1 GLU 46 HA 0.03 0.03 0.40 -0.75 4.29 4.00 3hugD1 GLU 46 HB2 0.31 0.13 0.12 -0.04 2.09 2.62 3hugD1 GLU 46 HB3 0.08 -0.06 -0.05 -0.04 1.99 1.92 3hugD1 GLU 46 HG2 0.14 -0.02 0.05 -0.04 2.34 2.48 3hugD1 GLU 46 HG3 0.22 0.13 0.04 -0.04 2.34 2.69 3hugD1 PHE 47 H 0.25 0.46 -0.33 -0.55 8.34 8.17 3hugD1 PHE 47 HA -0.53 -0.02 0.37 -0.75 4.62 3.69 3hugD1 PHE 47 HB2 0.30 0.01 0.06 -0.04 3.15 3.48 3hugD1 PHE 47 HB3 0.05 0.11 0.08 -0.04 3.06 3.26 3hugD1 PHE 47 HD2 -0.66 0.00 -0.06 -0.04 7.28 6.53 3hugD1 PHE 47 HE2 -0.27 0.05 -0.06 -0.04 7.38 7.06 3hugD1 PHE 47 HZ -0.01 -0.00 -0.09 -0.04 7.32 7.17 3hugD1 GLU 48 H 0.02 0.62 -0.04 -0.55 8.60 8.65 3hugD1 GLU 48 HA -0.33 0.02 0.51 -0.75 4.29 3.74 3hugD1 GLU 48 HB2 0.00 0.07 0.16 -0.04 2.09 2.29 3hugD1 GLU 48 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 3hugD1 GLU 48 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 3hugD1 GLU 48 HG3 0.10 0.07 0.07 -0.04 2.34 2.54 3hugD1 ALA 49 H -0.09 0.62 -0.16 -0.55 8.40 8.22 3hugD1 ALA 49 HA -0.11 0.02 0.49 -0.75 4.34 3.98 3hugD1 ALA 49 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 3hugD1 HIS 50 H -0.29 0.66 0.01 -0.55 8.41 8.25 3hugD1 HIS 50 HA -0.27 -0.00 0.35 -0.75 4.63 3.95 3hugD1 HIS 50 HB2 -0.94 -0.01 0.11 -0.04 3.26 2.38 3hugD1 HIS 50 HB3 -0.91 0.10 0.15 -0.04 3.20 2.49 3hugD1 HIS 50 HD2 -0.40 0.05 -0.15 -0.04 6.97 6.43 3hugD1 HIS 50 HE1 0.20 0.02 -0.02 -0.04 7.75 7.91 3hugD1 LEU 51 H -0.51 0.56 -0.35 -0.55 8.37 7.52 3hugD1 LEU 51 HA -0.48 -0.08 0.32 -0.75 4.35 3.35 3hugD1 LEU 51 HB2 -0.44 0.15 0.18 -0.04 1.64 1.49 3hugD1 LEU 51 HB3 -0.32 -0.04 -0.04 -0.04 1.64 1.20 3hugD1 LEU 51 HG -1.50 0.08 -0.04 -0.04 1.64 0.14 3hugD1 LEU 51 HD13 -0.52 -0.02 -0.07 -0.04 0.93 0.29 3hugD1 LEU 51 HD23 -0.33 -0.03 -0.16 -0.04 0.89 0.33 3hugD1 ALA 52 H -0.24 0.53 -0.26 -0.55 8.40 7.87 3hugD1 ALA 52 HA -0.14 -0.01 0.38 -0.75 4.34 3.82 3hugD1 ALA 52 HB3 -0.11 0.01 0.12 -0.04 1.41 1.39 3hugD1 GLY 53 H -0.28 0.39 -0.46 -0.55 8.43 7.54 3hugD1 GLY 53 HA2 -0.13 0.16 0.87 -0.51 4.01 4.40 3hugD1 GLY 53 HA3 -0.16 -0.05 0.28 -0.51 4.01 3.56 3hugD1 CYS 54 H -0.35 0.39 -0.06 -0.55 8.50 7.94 3hugD1 CYS 54 HA -0.18 0.25 1.07 -0.75 4.58 4.97 3hugD1 CYS 54 HB2 -0.55 0.08 -0.02 -0.04 2.97 2.45 3hugD1 CYS 54 HB3 -0.76 0.08 0.11 -0.04 2.97 2.37 3hugD1 PRO 55 HA -0.06 0.13 0.39 -0.51 4.44 4.39 3hugD1 PRO 55 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 3hugD1 PRO 55 HB3 -0.04 0.07 0.08 -0.04 2.02 2.08 3hugD1 PRO 55 HG2 -0.05 0.05 0.06 -0.04 2.03 2.05 3hugD1 PRO 55 HG3 -0.06 0.11 0.01 -0.04 2.03 2.04 3hugD1 PRO 55 HD2 -0.07 0.03 0.21 -0.04 3.68 3.81 3hugD1 PRO 55 HD3 -0.10 0.41 0.05 -0.04 3.65 3.96 3hugD1 GLU 56 H -0.02 0.14 -0.20 -0.55 8.60 7.98 3hugD1 GLU 56 HA 0.03 0.13 0.51 -0.75 4.29 4.20 3hugD1 GLU 56 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 3hugD1 GLU 56 HB3 0.14 0.02 -0.01 -0.04 1.99 2.09 3hugD1 GLU 56 HG2 0.06 0.03 0.02 -0.04 2.34 2.40 3hugD1 GLU 56 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 3hugD1 CYS 57 H 0.08 0.13 -0.12 -0.55 8.50 8.04 3hugD1 CYS 57 HA 0.13 0.04 0.40 -0.75 4.58 4.40 3hugD1 CYS 57 HB2 -0.02 0.13 0.08 -0.04 2.97 3.12 3hugD1 CYS 57 HB3 0.07 0.02 -0.00 -0.04 2.97 3.01 3hugD1 ARG 58 H -0.05 0.41 -0.31 -0.55 8.46 7.96 3hugD1 ARG 58 HA -0.04 0.02 0.45 -0.75 4.34 4.02 3hugD1 ARG 58 HB2 -0.06 0.04 0.14 -0.04 1.90 1.99 3hugD1 ARG 58 HB3 -0.03 -0.01 -0.07 -0.04 1.80 1.65 3hugD1 ARG 58 HG2 -0.08 -0.07 0.03 -0.04 1.67 1.51 3hugD1 ARG 58 HG3 -0.14 0.10 0.04 -0.04 1.67 1.63 3hugD1 ARG 58 HD2 -0.06 -0.05 -0.03 -0.04 3.22 3.04 3hugD1 ARG 58 HD3 -0.07 -0.04 -0.04 -0.04 3.22 3.04 3hugD1 GLY 59 H 0.01 0.46 -0.16 -0.55 8.43 8.20 3hugD1 GLY 59 HA2 0.02 0.04 0.51 -0.51 4.01 4.07 3hugD1 GLY 59 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 3hugD1 ALA 60 H 0.06 0.44 -0.19 -0.55 8.40 8.17 3hugD1 ALA 60 HA 0.07 0.03 0.48 -0.75 4.34 4.16 3hugD1 ALA 60 HB3 0.10 0.03 0.13 -0.04 1.41 1.64 3hugD1 VAL 61 H 0.10 0.58 0.00 -0.55 8.24 8.37 3hugD1 VAL 61 HA 0.15 0.02 0.40 -0.75 4.13 3.94 3hugD1 VAL 61 HB 0.27 -0.01 0.06 -0.04 2.12 2.40 3hugD1 VAL 61 HG13 0.28 0.04 0.05 -0.04 0.97 1.31 3hugD1 VAL 61 HG23 0.09 0.02 0.00 -0.04 0.95 1.03 3hugD1 THR 62 H 0.06 0.48 -0.27 -0.55 8.28 8.00 3hugD1 THR 62 HA 0.05 0.01 0.44 -0.75 4.39 4.14 3hugD1 THR 62 HB 0.03 0.09 0.14 -0.04 4.32 4.54 3hugD1 THR 62 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.16 3hugD1 GLU 63 H 0.05 0.49 -0.19 -0.55 8.60 8.41 3hugD1 GLU 63 HA 0.03 0.01 0.50 -0.75 4.29 4.08 3hugD1 GLU 63 HB2 0.05 0.16 0.16 -0.04 2.09 2.41 3hugD1 GLU 63 HB3 0.03 -0.08 0.01 -0.04 1.99 1.92 3hugD1 GLU 63 HG2 0.03 -0.07 0.07 -0.04 2.34 2.32 3hugD1 GLU 63 HG3 0.04 0.40 0.14 -0.04 2.34 2.88 3hugD1 LEU 64 H 0.06 0.39 -0.26 -0.55 8.37 8.02 3hugD1 LEU 64 HA 0.04 0.08 0.61 -0.75 4.35 4.32 3hugD1 LEU 64 HB2 0.08 0.11 0.07 -0.04 1.64 1.86 3hugD1 LEU 64 HB3 0.05 -0.08 0.16 -0.04 1.64 1.72 3hugD1 LEU 64 HG 0.07 0.21 0.01 -0.04 1.64 1.89 3hugD1 LEU 64 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.78 3hugD1 LEU 64 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 3hugD1 CYS 65 H 0.04 0.38 -0.41 -0.55 8.50 7.96 3hugD1 CYS 65 HA 0.04 0.17 0.44 -0.75 4.58 4.47 3hugD1 CYS 65 HB2 0.04 -0.05 0.14 -0.04 2.97 3.06 3hugD1 CYS 65 HB3 0.07 0.16 0.06 -0.04 2.97 3.22 3hugD1 GLY 66 H 0.02 0.23 -0.19 -0.55 8.43 7.94 3hugD1 GLY 66 HA2 0.01 0.15 0.80 -0.51 4.01 4.46 3hugD1 GLY 66 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 3hugD1 VAL 67 H 0.02 0.31 -0.32 -0.55 8.24 7.70 3hugD1 VAL 67 HA 0.01 0.02 0.26 -0.75 4.13 3.66 3hugD1 VAL 67 HB 0.02 0.32 0.19 -0.04 2.12 2.61 3hugD1 VAL 67 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.78 3hugD1 VAL 67 HG23 0.02 -0.03 0.04 -0.04 0.95 0.93 3hugD1 PRO 68 HA -0.01 0.05 0.44 -0.51 4.44 4.41 3hugD1 PRO 68 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 3hugD1 PRO 68 HB3 -0.02 0.06 0.05 -0.04 2.02 2.08 3hugD1 PRO 68 HG2 -0.01 0.10 0.07 -0.04 2.03 2.14 3hugD1 PRO 68 HG3 -0.01 0.09 -0.03 -0.04 2.03 2.04 3hugD1 PRO 68 HD2 0.01 0.16 -0.20 -0.04 3.68 3.61 3hugD1 PRO 68 HD3 0.01 0.19 0.13 -0.04 3.65 3.93 3hugD1 ALA 69 H 0.00 0.23 -0.39 -0.55 8.40 7.69 3hugD1 ALA 69 HA -0.00 0.05 0.38 -0.75 4.34 4.01 3hugD1 ALA 69 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 3hugD1 LEU 70 H 0.00 0.37 -0.24 -0.55 8.37 7.95 3hugD1 LEU 70 HA 0.00 0.04 0.51 -0.75 4.35 4.15 3hugD1 LEU 70 HB2 0.00 0.09 0.16 -0.04 1.64 1.86 3hugD1 LEU 70 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 3hugD1 LEU 70 HG 0.01 0.23 0.04 -0.04 1.64 1.87 3hugD1 LEU 70 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 3hugD1 LEU 70 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3hugD1 LEU 71 H -0.00 0.63 0.05 -0.55 8.37 8.51 3hugD1 LEU 71 HA -0.00 -0.02 0.39 -0.75 4.35 3.96 3hugD1 LEU 71 HB2 -0.01 0.09 0.20 -0.04 1.64 1.88 3hugD1 LEU 71 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 3hugD1 LEU 71 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 3hugD1 LEU 71 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 3hugD1 LEU 71 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 3hugD1 SER 72 H -0.00 0.48 -0.37 -0.55 8.46 8.02 3hugD1 SER 72 HA -0.01 0.03 0.35 -0.75 4.49 4.10 3hugD1 SER 72 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.90 3hugD1 SER 72 HB3 -0.01 0.08 0.10 -0.04 3.93 4.06 3hugD1 GLN 73 H -0.00 0.44 -0.52 -0.55 8.47 7.84 3hugD1 GLN 73 HA -0.00 0.03 0.53 -0.75 4.36 4.17 3hugD1 GLN 73 HB2 -0.00 0.19 0.13 -0.04 2.15 2.43 3hugD1 GLN 73 HB3 -0.00 -0.11 0.13 -0.04 2.02 2.00 3hugD1 GLN 73 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.34 3hugD1 GLN 73 HG3 -0.00 0.20 0.10 -0.04 2.39 2.65 3hugD1 GLN 73 HE21 0.00 -0.07 0.01 -0.04 6.97 6.87 3hugD1 GLN 73 HE22 0.00 0.09 0.00 -0.04 7.69 7.74 3hugD1 LEU 74 H -0.00 0.50 -0.27 -0.55 8.37 8.05 3hugD1 LEU 74 HA -0.00 0.10 0.91 -0.75 4.35 4.60 3hugD1 LEU 74 HB2 -0.00 0.07 0.00 -0.04 1.64 1.67 3hugD1 LEU 74 HB3 -0.00 -0.11 0.08 -0.04 1.64 1.56 3hugD1 LEU 74 HG -0.00 0.06 -0.09 -0.04 1.64 1.57 3hugD1 LEU 74 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 3hugD1 LEU 74 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.74 3hugD1 ASP 75 H -0.00 0.05 0.16 -0.55 8.40 8.06 3hugD1 ASP 75 HA -0.01 0.32 0.87 -0.75 4.63 5.06 3hugD1 ASP 75 HB2 -0.00 -0.29 0.03 -0.04 2.71 2.40 3hugD1 ASP 75 HB3 -0.00 0.04 0.17 -0.04 2.70 2.86 3hugD1 ARG 76 H -0.01 0.23 0.17 -0.55 8.46 8.30 3hugD1 ARG 76 HA -0.01 0.14 0.39 -0.75 4.34 4.11 3hugD1 ARG 76 HB2 -0.01 0.04 0.10 -0.04 1.90 1.99 3hugD1 ARG 76 HB3 -0.01 0.09 0.14 -0.04 1.80 1.98 3hugD1 ARG 76 HG2 -0.01 -0.06 0.09 -0.04 1.67 1.65 3hugD1 ARG 76 HG3 -0.01 0.00 -0.20 -0.04 1.67 1.43 3hugD1 ARG 76 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 3hugD1 ARG 76 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 3hugD1 ASP 77 H -0.00 0.07 -0.26 -0.55 8.40 7.66 3hugD1 ASP 77 HA -0.00 0.13 0.54 -0.75 4.63 4.54 3hugD1 ASP 77 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.70 3hugD1 ASP 77 HB3 -0.00 0.07 -0.04 -0.04 2.70 2.68 3hugD1 GLU 78 H -0.00 0.09 -0.07 -0.55 8.60 8.07 3hugD1 GLU 78 HA -0.00 0.07 0.50 -0.75 4.29 4.10 3hugD1 GLU 78 HB2 -0.00 0.12 0.17 -0.04 2.09 2.34 3hugD1 GLU 78 HB3 -0.00 0.06 0.06 -0.04 1.99 2.06 3hugD1 GLU 78 HG2 -0.00 0.05 0.08 -0.04 2.34 2.42 3hugD1 GLU 78 HG3 -0.00 -0.11 0.11 -0.04 2.34 2.29 3hugD1 VAL 79 H -0.00 0.38 -0.30 -0.55 8.24 7.77 3hugD1 VAL 79 HA -0.00 0.05 0.22 -0.75 4.13 3.65 3hugD1 VAL 79 HB -0.01 0.03 0.07 -0.04 2.12 2.17 3hugD1 VAL 79 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 3hugD1 VAL 79 HG23 -0.01 0.05 -0.08 -0.04 0.95 0.87 3hugD1 ALA 80 H -0.01 0.50 -0.12 -0.55 8.40 8.22 3hugD1 ALA 80 HA -0.01 0.04 0.53 -0.75 4.34 4.15 3hugD1 ALA 80 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 3hugD1 ALA 81 H -0.00 0.55 -0.18 -0.55 8.40 8.21 3hugD1 ALA 81 HA -0.00 -0.03 0.42 -0.75 4.34 3.97 3hugD1 ALA 81 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 3hugD1 ILE 82 H -0.00 0.47 -0.15 -0.55 8.25 8.02 3hugD1 ILE 82 HA -0.00 0.09 0.36 -0.75 4.18 3.87 3hugD1 ILE 82 HB -0.00 0.08 0.12 -0.04 1.89 2.04 3hugD1 ILE 82 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.45 3hugD1 ILE 82 HG13 -0.00 0.04 0.04 -0.04 1.21 1.25 3hugD1 ILE 82 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3hugD1 ILE 82 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.72 3hugD1 SER 83 H -0.00 0.32 -0.32 -0.55 8.46 7.91 3hugD1 SER 83 HA -0.00 0.04 0.35 -0.75 4.49 4.13 3hugD1 SER 83 HB2 -0.01 0.05 0.17 -0.04 3.95 4.13 3hugD1 SER 83 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.82 3hugD1 GLU 84 H -0.00 0.46 -0.09 -0.55 8.60 8.42 3hugD1 GLU 84 HA -0.00 0.01 0.59 -0.75 4.29 4.12 3hugD1 GLU 84 HB2 -0.00 0.10 0.16 -0.04 2.09 2.31 3hugD1 GLU 84 HB3 -0.00 -0.07 -0.03 -0.04 1.99 1.85 3hugD1 GLU 84 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 3hugD1 GLU 84 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 3hugD1 SER 85 H -0.00 0.54 -0.11 -0.55 8.46 8.34 3hugD1 SER 85 HA -0.00 0.22 -0.01 -0.75 4.49 3.94 3hugD1 SER 85 HB2 -0.00 0.61 0.91 -0.04 3.95 5.43 3hugD1 SER 85 HB3 -0.00 -0.13 0.14 -0.04 3.93 3.90