============================================================================= 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 3.601 159.804 13.040 -99.200 -91.000 HIS 3 0.900 9.831 158.580 8.168 -99.200 -91.000 TYR 4 0.840 7.621 154.884 8.848 -99.200 -91.000 TRP 7 1.040 6.037 157.211 4.117 -99.200 -91.000 TRP6 7 1.020 7.520 155.367 3.942 -99.200 -91.000 TYR 11 0.840 -0.718 150.199 3.011 -99.200 -91.000 PHE 24 1.000 2.054 153.353 6.066 -99.200 -91.000 HIS 27 0.900 4.645 154.073 11.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hugR1 ASP 24 HA 0.02 -0.09 0.21 -0.75 4.63 4.01 3hugR1 ASP 24 HB2 0.01 0.00 0.03 -0.04 2.71 2.72 3hugR1 ASP 24 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 3hugR1 HIS 25 H 0.10 0.09 0.09 -0.55 8.41 8.15 3hugR1 HIS 25 HA -0.07 -0.07 0.38 -0.75 4.63 4.12 3hugR1 HIS 25 HB2 0.02 -0.01 -0.04 -0.04 3.26 3.19 3hugR1 HIS 25 HB3 0.01 0.25 0.46 -0.04 3.20 3.88 3hugR1 HIS 25 HD2 0.05 -0.00 0.05 -0.04 6.97 7.02 3hugR1 HIS 25 HE1 0.08 -0.00 -0.01 -0.04 7.75 7.77 3hugR1 HIS 26 H 0.14 0.13 -0.09 -0.55 8.41 8.04 3hugR1 HIS 26 HA -0.11 0.18 0.63 -0.75 4.63 4.58 3hugR1 HIS 26 HB2 -0.04 0.02 0.04 -0.04 3.26 3.24 3hugR1 HIS 26 HB3 -0.12 0.14 0.05 -0.04 3.20 3.23 3hugR1 HIS 26 HD2 0.08 0.02 -0.11 -0.04 6.97 6.91 3hugR1 HIS 26 HE1 -0.84 0.03 0.00 -0.04 7.75 6.90 3hugR1 TYR 27 H -1.00 0.11 -0.17 -0.55 8.29 6.67 3hugR1 TYR 27 HA -1.61 0.08 0.34 -0.75 4.56 2.61 3hugR1 TYR 27 HB2 -0.90 0.02 -0.00 -0.04 3.06 2.14 3hugR1 TYR 27 HB3 -0.36 0.03 0.01 -0.04 2.98 2.61 3hugR1 TYR 27 HD2 -1.98 -0.00 -0.00 -0.04 7.15 5.13 3hugR1 TYR 27 HE2 -0.75 0.02 -0.04 -0.04 6.85 6.04 3hugR1 ALA 28 H -0.47 0.30 -0.59 -0.55 8.40 7.09 3hugR1 ALA 28 HA -0.03 0.01 0.33 -0.75 4.34 3.90 3hugR1 ALA 28 HB3 -0.21 0.05 0.05 -0.04 1.41 1.26 3hugR1 MET 29 H 0.05 0.50 -0.43 -0.55 8.47 8.05 3hugR1 MET 29 HA 0.08 0.14 0.64 -0.75 4.52 4.63 3hugR1 MET 29 HB2 0.27 0.11 0.05 -0.04 2.15 2.54 3hugR1 MET 29 HB3 0.11 -0.03 0.11 -0.04 2.03 2.17 3hugR1 MET 29 HG2 0.05 -0.04 -0.05 -0.04 2.63 2.55 3hugR1 MET 29 HG3 0.08 0.01 0.02 -0.04 2.56 2.64 3hugR1 MET 29 HE3 0.04 -0.01 0.02 -0.04 2.10 2.11 3hugR1 TRP 30 H 0.27 0.55 -0.31 -0.55 7.97 7.93 3hugR1 TRP 30 HA -0.20 0.09 0.60 -0.75 4.62 4.36 3hugR1 TRP 30 HB2 -0.72 0.21 0.11 -0.04 3.23 2.79 3hugR1 TRP 30 HB3 -0.79 -0.08 0.05 -0.04 3.23 2.37 3hugR1 TRP 30 HD1 -0.10 -0.12 -0.25 -0.04 7.22 6.72 3hugR1 TRP 30 HE1 0.01 0.04 -0.15 -0.04 10.20 10.05 3hugR1 TRP 30 HE3 -0.09 0.01 -0.03 -0.04 7.59 7.44 3hugR1 TRP 30 HZ2 0.14 0.02 -0.06 -0.04 7.44 7.50 3hugR1 TRP 30 HZ3 0.16 0.07 0.06 -0.04 7.13 7.38 3hugR1 TRP 30 HH2 0.19 -0.00 -0.02 -0.04 7.19 7.32 3hugR1 ASP 31 H 0.07 0.29 -0.30 -0.55 8.40 7.92 3hugR1 ASP 31 HA 0.09 0.03 0.14 -0.75 4.63 4.14 3hugR1 ASP 31 HB2 0.16 0.04 -0.14 -0.04 2.71 2.72 3hugR1 ASP 31 HB3 0.21 0.02 0.04 -0.04 2.70 2.92 3hugR1 ALA 32 H 0.03 0.18 -0.20 -0.55 8.40 7.87 3hugR1 ALA 32 HA 0.04 0.11 0.39 -0.75 4.34 4.13 3hugR1 ALA 32 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 3hugR1 ALA 33 H -0.05 0.19 -0.17 -0.55 8.40 7.83 3hugR1 ALA 33 HA -0.06 0.06 0.36 -0.75 4.34 3.95 3hugR1 ALA 33 HB3 -0.17 0.03 0.01 -0.04 1.41 1.23 3hugR1 TYR 34 H 0.04 0.52 -0.31 -0.55 8.29 7.99 3hugR1 TYR 34 HA -0.01 -0.04 0.47 -0.75 4.56 4.22 3hugR1 TYR 34 HB2 -0.20 -0.06 0.00 -0.04 3.06 2.76 3hugR1 TYR 34 HB3 0.02 0.18 0.10 -0.04 2.98 3.25 3hugR1 TYR 34 HD2 0.22 -0.02 -0.04 -0.04 7.15 7.26 3hugR1 TYR 34 HE2 0.14 0.00 -0.05 -0.04 6.85 6.89 3hugR1 VAL 35 H 0.10 0.49 -0.01 -0.55 8.24 8.26 3hugR1 VAL 35 HA -0.20 0.05 0.39 -0.75 4.13 3.63 3hugR1 VAL 35 HB 0.07 0.07 0.17 -0.04 2.12 2.38 3hugR1 VAL 35 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 3hugR1 VAL 35 HG23 0.16 -0.02 0.00 -0.04 0.95 1.05 3hugR1 LEU 36 H -0.04 0.33 -0.30 -0.55 8.37 7.81 3hugR1 LEU 36 HA -0.04 0.13 0.67 -0.75 4.35 4.35 3hugR1 LEU 36 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.58 3hugR1 LEU 36 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.58 3hugR1 LEU 36 HG -0.01 0.11 0.02 -0.04 1.64 1.71 3hugR1 LEU 36 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 3hugR1 LEU 36 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 3hugR1 GLY 37 H -0.10 0.26 -0.31 -0.55 8.43 7.74 3hugR1 GLY 37 HA2 -0.09 0.02 0.31 -0.51 4.01 3.73 3hugR1 GLY 37 HA3 -0.07 0.11 0.50 -0.51 4.01 4.04 3hugR1 ALA 38 H -0.06 0.43 0.08 -0.55 8.40 8.30 3hugR1 ALA 38 HA -0.05 0.19 0.68 -0.75 4.34 4.40 3hugR1 ALA 38 HB3 -0.07 -0.02 0.03 -0.04 1.41 1.31 3hugR1 LEU 39 H -0.05 0.16 -0.14 -0.55 8.37 7.80 3hugR1 LEU 39 HA -0.13 0.01 0.60 -0.75 4.35 4.08 3hugR1 LEU 39 HB2 0.05 0.07 -0.00 -0.04 1.64 1.72 3hugR1 LEU 39 HB3 0.07 0.01 -0.11 -0.04 1.64 1.56 3hugR1 LEU 39 HG -0.05 -0.11 -0.20 -0.04 1.64 1.24 3hugR1 LEU 39 HD13 -0.46 -0.01 -0.10 -0.04 0.93 0.32 3hugR1 LEU 39 HD23 0.13 0.00 -0.14 -0.04 0.89 0.84 3hugR1 SER 40 H -0.07 0.07 0.16 -0.55 8.46 8.07 3hugR1 SER 40 HA -0.01 0.23 0.53 -0.75 4.49 4.49 3hugR1 SER 40 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 3hugR1 SER 40 HB3 -0.03 0.16 0.15 -0.04 3.93 4.17 3hugR1 ALA 41 H 0.02 0.20 0.15 -0.55 8.40 8.23 3hugR1 ALA 41 HA 0.05 0.15 0.32 -0.75 4.34 4.10 3hugR1 ALA 41 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3hugR1 ALA 42 H 0.05 0.08 -0.14 -0.55 8.40 7.84 3hugR1 ALA 42 HA 0.08 0.14 0.43 -0.75 4.34 4.24 3hugR1 ALA 42 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 3hugR1 ASP 43 H 0.08 0.06 -0.21 -0.55 8.40 7.79 3hugR1 ASP 43 HA 0.38 0.08 0.46 -0.75 4.63 4.80 3hugR1 ASP 43 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.75 3hugR1 ASP 43 HB3 -0.08 0.04 -0.02 -0.04 2.70 2.59 3hugR1 ARG 44 H 0.14 0.68 -0.24 -0.55 8.46 8.48 3hugR1 ARG 44 HA 0.34 0.00 0.32 -0.75 4.34 4.26 3hugR1 ARG 44 HB2 0.16 0.05 -0.05 -0.04 1.90 2.02 3hugR1 ARG 44 HB3 0.13 0.09 0.01 -0.04 1.80 2.00 3hugR1 ARG 44 HG2 0.22 -0.02 -0.24 -0.04 1.67 1.59 3hugR1 ARG 44 HG3 0.44 -0.04 -0.00 -0.04 1.67 2.03 3hugR1 ARG 44 HD2 0.11 0.01 -0.04 -0.04 3.22 3.26 3hugR1 ARG 44 HD3 0.07 0.06 -0.04 -0.04 3.22 3.27 3hugR1 ARG 45 H 0.13 0.42 -0.21 -0.55 8.46 8.25 3hugR1 ARG 45 HA 0.08 0.04 0.50 -0.75 4.34 4.21 3hugR1 ARG 45 HB2 0.09 0.09 0.20 -0.04 1.90 2.23 3hugR1 ARG 45 HB3 0.07 -0.02 0.00 -0.04 1.80 1.80 3hugR1 ARG 45 HG2 0.05 -0.02 0.04 -0.04 1.67 1.70 3hugR1 ARG 45 HG3 0.07 0.02 0.05 -0.04 1.67 1.77 3hugR1 ARG 45 HD2 0.06 0.01 -0.05 -0.04 3.22 3.20 3hugR1 ARG 45 HD3 0.05 -0.02 -0.00 -0.04 3.22 3.20 3hugR1 GLU 46 H 0.18 0.51 -0.21 -0.55 8.60 8.53 3hugR1 GLU 46 HA 0.06 0.01 0.44 -0.75 4.29 4.04 3hugR1 GLU 46 HB2 0.24 0.14 0.17 -0.04 2.09 2.59 3hugR1 GLU 46 HB3 0.41 0.06 0.17 -0.04 1.99 2.59 3hugR1 GLU 46 HG2 0.12 -0.05 -0.06 -0.04 2.34 2.31 3hugR1 GLU 46 HG3 0.14 -0.00 0.05 -0.04 2.34 2.49 3hugR1 PHE 47 H 0.34 0.77 -0.03 -0.55 8.34 8.87 3hugR1 PHE 47 HA -0.49 -0.04 0.43 -0.75 4.62 3.77 3hugR1 PHE 47 HB2 0.43 0.00 0.08 -0.04 3.15 3.62 3hugR1 PHE 47 HB3 0.05 0.10 0.09 -0.04 3.06 3.25 3hugR1 PHE 47 HD2 -0.64 0.01 -0.05 -0.04 7.28 6.55 3hugR1 PHE 47 HE2 -0.23 0.04 -0.08 -0.04 7.38 7.07 3hugR1 PHE 47 HZ -0.00 -0.01 -0.09 -0.04 7.32 7.17 3hugR1 GLU 48 H 0.04 0.67 -0.14 -0.55 8.60 8.62 3hugR1 GLU 48 HA -0.29 -0.00 0.43 -0.75 4.29 3.67 3hugR1 GLU 48 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 3hugR1 GLU 48 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.88 3hugR1 GLU 48 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 3hugR1 GLU 48 HG3 0.16 0.23 0.08 -0.04 2.34 2.77 3hugR1 ALA 49 H -0.08 0.58 -0.12 -0.55 8.40 8.23 3hugR1 ALA 49 HA -0.09 0.03 0.52 -0.75 4.34 4.04 3hugR1 ALA 49 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 3hugR1 HIS 50 H -0.26 0.52 -0.10 -0.55 8.41 8.02 3hugR1 HIS 50 HA -0.25 0.02 0.38 -0.75 4.63 4.02 3hugR1 HIS 50 HB2 -0.81 -0.02 0.10 -0.04 3.26 2.50 3hugR1 HIS 50 HB3 -0.92 0.10 0.15 -0.04 3.20 2.49 3hugR1 HIS 50 HD2 -0.44 0.05 -0.14 -0.04 6.97 6.39 3hugR1 HIS 50 HE1 0.17 0.01 -0.00 -0.04 7.75 7.88 3hugR1 LEU 51 H -0.48 0.53 -0.28 -0.55 8.37 7.59 3hugR1 LEU 51 HA -0.51 -0.08 0.38 -0.75 4.35 3.39 3hugR1 LEU 51 HB2 -0.40 0.17 0.16 -0.04 1.64 1.53 3hugR1 LEU 51 HB3 -0.31 -0.05 -0.02 -0.04 1.64 1.23 3hugR1 LEU 51 HG -1.41 0.12 -0.05 -0.04 1.64 0.27 3hugR1 LEU 51 HD13 -0.59 -0.01 -0.09 -0.04 0.93 0.19 3hugR1 LEU 51 HD23 -0.40 -0.03 -0.17 -0.04 0.89 0.25 3hugR1 ALA 52 H -0.24 0.45 -0.31 -0.55 8.40 7.76 3hugR1 ALA 52 HA -0.13 0.00 0.28 -0.75 4.34 3.74 3hugR1 ALA 52 HB3 -0.10 0.03 0.13 -0.04 1.41 1.42 3hugR1 GLY 53 H -0.26 0.34 -0.55 -0.55 8.43 7.40 3hugR1 GLY 53 HA2 -0.12 0.18 0.91 -0.51 4.01 4.47 3hugR1 GLY 53 HA3 -0.14 -0.04 0.31 -0.51 4.01 3.63 3hugR1 CYS 54 H -0.28 0.49 -0.14 -0.55 8.50 8.02 3hugR1 CYS 54 HA -0.17 0.22 1.05 -0.75 4.58 4.93 3hugR1 CYS 54 HB2 -0.60 0.09 -0.10 -0.04 2.97 2.31 3hugR1 CYS 54 HB3 -0.73 0.11 0.15 -0.04 2.97 2.46 3hugR1 PRO 55 HA -0.06 0.11 0.44 -0.51 4.44 4.42 3hugR1 PRO 55 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.21 3hugR1 PRO 55 HB3 -0.04 0.08 0.09 -0.04 2.02 2.10 3hugR1 PRO 55 HG2 -0.05 -0.00 0.10 -0.04 2.03 2.05 3hugR1 PRO 55 HG3 -0.05 0.10 0.06 -0.04 2.03 2.10 3hugR1 PRO 55 HD2 -0.09 0.18 0.29 -0.04 3.68 4.02 3hugR1 PRO 55 HD3 -0.09 0.22 -0.10 -0.04 3.65 3.65 3hugR1 GLU 56 H -0.02 0.14 -0.20 -0.55 8.60 7.97 3hugR1 GLU 56 HA 0.03 0.12 0.44 -0.75 4.29 4.13 3hugR1 GLU 56 HB2 0.13 -0.04 0.07 -0.04 2.09 2.21 3hugR1 GLU 56 HB3 0.11 0.05 0.03 -0.04 1.99 2.14 3hugR1 GLU 56 HG2 0.01 0.05 0.04 -0.04 2.34 2.39 3hugR1 GLU 56 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 3hugR1 CYS 57 H 0.02 0.16 -0.18 -0.55 8.50 7.95 3hugR1 CYS 57 HA 0.11 0.04 0.37 -0.75 4.58 4.35 3hugR1 CYS 57 HB2 -0.11 0.14 0.10 -0.04 2.97 3.06 3hugR1 CYS 57 HB3 -0.04 0.02 -0.04 -0.04 2.97 2.88 3hugR1 ARG 58 H -0.09 0.56 0.01 -0.55 8.46 8.38 3hugR1 ARG 58 HA -0.05 0.01 0.49 -0.75 4.34 4.03 3hugR1 ARG 58 HB2 -0.06 0.03 0.14 -0.04 1.90 1.97 3hugR1 ARG 58 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.70 3hugR1 ARG 58 HG2 -0.12 -0.09 0.04 -0.04 1.67 1.46 3hugR1 ARG 58 HG3 -0.16 0.21 0.09 -0.04 1.67 1.77 3hugR1 ARG 58 HD2 -0.06 -0.05 -0.03 -0.04 3.22 3.04 3hugR1 ARG 58 HD3 -0.09 -0.03 -0.07 -0.04 3.22 3.00 3hugR1 GLY 59 H 0.00 0.48 -0.35 -0.55 8.43 8.02 3hugR1 GLY 59 HA2 0.02 0.01 0.36 -0.51 4.01 3.88 3hugR1 GLY 59 HA3 0.02 0.07 0.33 -0.51 4.01 3.93 3hugR1 ALA 60 H 0.06 0.37 -0.18 -0.55 8.40 8.10 3hugR1 ALA 60 HA 0.07 0.03 0.44 -0.75 4.34 4.12 3hugR1 ALA 60 HB3 0.11 0.02 0.14 -0.04 1.41 1.63 3hugR1 VAL 61 H 0.12 0.61 0.06 -0.55 8.24 8.48 3hugR1 VAL 61 HA 0.17 0.01 0.45 -0.75 4.13 4.00 3hugR1 VAL 61 HB 0.29 -0.01 0.05 -0.04 2.12 2.41 3hugR1 VAL 61 HG13 0.31 0.02 0.03 -0.04 0.97 1.29 3hugR1 VAL 61 HG23 0.09 0.04 0.03 -0.04 0.95 1.07 3hugR1 THR 62 H 0.06 0.46 -0.36 -0.55 8.28 7.89 3hugR1 THR 62 HA 0.05 -0.00 0.40 -0.75 4.39 4.09 3hugR1 THR 62 HB 0.03 0.18 0.19 -0.04 4.32 4.68 3hugR1 THR 62 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.08 3hugR1 GLU 63 H 0.05 0.51 -0.07 -0.55 8.60 8.55 3hugR1 GLU 63 HA 0.03 0.01 0.54 -0.75 4.29 4.11 3hugR1 GLU 63 HB2 0.05 0.17 0.19 -0.04 2.09 2.46 3hugR1 GLU 63 HB3 0.04 -0.07 -0.00 -0.04 1.99 1.91 3hugR1 GLU 63 HG2 0.03 -0.06 0.07 -0.04 2.34 2.34 3hugR1 GLU 63 HG3 0.03 0.11 0.10 -0.04 2.34 2.54 3hugR1 LEU 64 H 0.06 0.32 -0.47 -0.55 8.37 7.74 3hugR1 LEU 64 HA 0.04 0.12 0.68 -0.75 4.35 4.43 3hugR1 LEU 64 HB2 0.08 0.08 0.06 -0.04 1.64 1.82 3hugR1 LEU 64 HB3 0.05 -0.08 0.09 -0.04 1.64 1.66 3hugR1 LEU 64 HG 0.07 0.22 -0.03 -0.04 1.64 1.86 3hugR1 LEU 64 HD13 0.06 -0.04 -0.14 -0.04 0.93 0.77 3hugR1 LEU 64 HD23 0.04 0.00 -0.13 -0.04 0.89 0.76 3hugR1 CYS 65 H 0.05 0.36 -0.18 -0.55 8.50 8.17 3hugR1 CYS 65 HA 0.04 0.05 0.26 -0.75 4.58 4.17 3hugR1 CYS 65 HB2 0.03 -0.04 0.09 -0.04 2.97 3.01 3hugR1 CYS 65 HB3 0.06 0.07 0.12 -0.04 2.97 3.18 3hugR1 GLY 66 H 0.02 0.21 -0.23 -0.55 8.43 7.88 3hugR1 GLY 66 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 3hugR1 GLY 66 HA3 0.01 0.04 0.28 -0.51 4.01 3.83 3hugR1 VAL 67 H 0.02 0.52 -0.60 -0.55 8.24 7.63 3hugR1 VAL 67 HA 0.01 -0.02 0.15 -0.75 4.13 3.52 3hugR1 VAL 67 HB 0.01 0.26 0.17 -0.04 2.12 2.52 3hugR1 VAL 67 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 3hugR1 VAL 67 HG23 0.01 -0.02 0.01 -0.04 0.95 0.92 3hugR1 PRO 68 HA -0.01 0.00 0.48 -0.51 4.44 4.40 3hugR1 PRO 68 HB2 -0.01 0.03 0.01 -0.04 2.28 2.26 3hugR1 PRO 68 HB3 -0.02 0.04 0.12 -0.04 2.02 2.11 3hugR1 PRO 68 HG2 -0.02 0.14 0.10 -0.04 2.03 2.21 3hugR1 PRO 68 HG3 -0.01 -0.03 -0.03 -0.04 2.03 1.91 3hugR1 PRO 68 HD2 0.00 0.62 0.10 -0.04 3.68 4.36 3hugR1 PRO 68 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 3hugR1 ALA 69 H -0.00 0.31 -0.40 -0.55 8.40 7.76 3hugR1 ALA 69 HA -0.00 0.03 0.40 -0.75 4.34 4.01 3hugR1 ALA 69 HB3 0.00 0.05 0.08 -0.04 1.41 1.51 3hugR1 LEU 70 H 0.00 0.38 -0.09 -0.55 8.37 8.12 3hugR1 LEU 70 HA 0.00 0.04 0.50 -0.75 4.35 4.14 3hugR1 LEU 70 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 3hugR1 LEU 70 HB3 0.00 -0.06 0.03 -0.04 1.64 1.57 3hugR1 LEU 70 HG 0.00 0.18 0.05 -0.04 1.64 1.84 3hugR1 LEU 70 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 3hugR1 LEU 70 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 3hugR1 LEU 71 H -0.00 0.59 0.02 -0.55 8.37 8.43 3hugR1 LEU 71 HA -0.00 -0.01 0.39 -0.75 4.35 3.97 3hugR1 LEU 71 HB2 -0.01 0.05 0.18 -0.04 1.64 1.83 3hugR1 LEU 71 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.55 3hugR1 LEU 71 HG -0.01 -0.04 0.00 -0.04 1.64 1.55 3hugR1 LEU 71 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 3hugR1 LEU 71 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 3hugR1 SER 72 H -0.01 0.50 -0.33 -0.55 8.46 8.08 3hugR1 SER 72 HA -0.01 0.01 0.32 -0.75 4.49 4.06 3hugR1 SER 72 HB2 -0.01 -0.10 0.14 -0.04 3.95 3.94 3hugR1 SER 72 HB3 -0.01 0.05 0.14 -0.04 3.93 4.07 3hugR1 GLN 73 H -0.00 0.42 -0.61 -0.55 8.47 7.73 3hugR1 GLN 73 HA -0.00 0.06 0.61 -0.75 4.36 4.27 3hugR1 GLN 73 HB2 -0.00 0.14 0.11 -0.04 2.15 2.36 3hugR1 GLN 73 HB3 -0.00 -0.11 0.14 -0.04 2.02 2.01 3hugR1 GLN 73 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.32 3hugR1 GLN 73 HG3 -0.00 0.18 0.07 -0.04 2.39 2.60 3hugR1 GLN 73 HE21 0.00 -0.07 0.01 -0.04 6.97 6.87 3hugR1 GLN 73 HE22 0.00 0.08 -0.00 -0.04 7.69 7.72 3hugR1 LEU 74 H -0.00 0.52 -0.20 -0.55 8.37 8.14 3hugR1 LEU 74 HA -0.00 0.10 0.91 -0.75 4.35 4.60 3hugR1 LEU 74 HB2 -0.00 0.11 0.04 -0.04 1.64 1.74 3hugR1 LEU 74 HB3 -0.00 -0.11 0.06 -0.04 1.64 1.55 3hugR1 LEU 74 HG -0.00 0.04 -0.15 -0.04 1.64 1.48 3hugR1 LEU 74 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 3hugR1 LEU 74 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 3hugR1 ASP 75 H -0.00 0.05 0.19 -0.55 8.40 8.09 3hugR1 ASP 75 HA -0.01 0.31 0.88 -0.75 4.63 5.06 3hugR1 ASP 75 HB2 -0.00 -0.13 0.13 -0.04 2.71 2.67 3hugR1 ASP 75 HB3 -0.00 -0.05 0.17 -0.04 2.70 2.77 3hugR1 ARG 76 H -0.01 0.23 0.17 -0.55 8.46 8.31 3hugR1 ARG 76 HA -0.01 0.13 0.33 -0.75 4.34 4.03 3hugR1 ARG 76 HB2 -0.01 0.03 0.07 -0.04 1.90 1.95 3hugR1 ARG 76 HB3 -0.01 0.09 0.12 -0.04 1.80 1.97 3hugR1 ARG 76 HG2 -0.01 -0.07 0.15 -0.04 1.67 1.70 3hugR1 ARG 76 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.58 3hugR1 ARG 76 HD2 -0.01 0.05 0.05 -0.04 3.22 3.27 3hugR1 ARG 76 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 3hugR1 ASP 77 H -0.00 0.06 -0.28 -0.55 8.40 7.62 3hugR1 ASP 77 HA -0.00 0.14 0.53 -0.75 4.63 4.53 3hugR1 ASP 77 HB2 -0.00 0.07 0.03 -0.04 2.71 2.77 3hugR1 ASP 77 HB3 -0.00 0.03 0.06 -0.04 2.70 2.75 3hugR1 GLU 78 H -0.00 0.08 -0.09 -0.55 8.60 8.04 3hugR1 GLU 78 HA -0.00 0.08 0.48 -0.75 4.29 4.10 3hugR1 GLU 78 HB2 -0.00 0.09 0.15 -0.04 2.09 2.28 3hugR1 GLU 78 HB3 -0.00 0.06 0.08 -0.04 1.99 2.09 3hugR1 GLU 78 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 3hugR1 GLU 78 HG3 -0.00 -0.14 0.15 -0.04 2.34 2.30 3hugR1 VAL 79 H -0.00 0.41 -0.19 -0.55 8.24 7.91 3hugR1 VAL 79 HA -0.00 0.05 0.36 -0.75 4.13 3.78 3hugR1 VAL 79 HB -0.01 0.05 0.09 -0.04 2.12 2.21 3hugR1 VAL 79 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 3hugR1 VAL 79 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.89 3hugR1 ALA 80 H -0.01 0.53 -0.13 -0.55 8.40 8.24 3hugR1 ALA 80 HA -0.01 -0.00 0.47 -0.75 4.34 4.05 3hugR1 ALA 80 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 3hugR1 ALA 81 H -0.00 0.55 -0.23 -0.55 8.40 8.18 3hugR1 ALA 81 HA -0.00 -0.02 0.46 -0.75 4.34 4.02 3hugR1 ALA 81 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 3hugR1 ILE 82 H -0.00 0.45 -0.18 -0.55 8.25 7.97 3hugR1 ILE 82 HA -0.00 0.02 0.44 -0.75 4.18 3.89 3hugR1 ILE 82 HB -0.00 0.10 0.18 -0.04 1.89 2.12 3hugR1 ILE 82 HG12 -0.00 -0.03 -0.01 -0.04 1.49 1.40 3hugR1 ILE 82 HG13 -0.00 0.10 -0.01 -0.04 1.21 1.26 3hugR1 ILE 82 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 3hugR1 ILE 82 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.72 3hugR1 SER 83 H -0.00 0.46 -0.05 -0.55 8.46 8.32 3hugR1 SER 83 HA -0.00 0.01 0.42 -0.75 4.49 4.16 3hugR1 SER 83 HB2 -0.00 0.04 0.16 -0.04 3.95 4.10 3hugR1 SER 83 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.88 3hugR1 GLU 84 H -0.00 0.56 -0.09 -0.55 8.60 8.52 3hugR1 GLU 84 HA -0.00 -0.04 0.30 -0.75 4.29 3.79 3hugR1 GLU 84 HB2 -0.00 0.05 0.14 -0.04 2.09 2.23 3hugR1 GLU 84 HB3 -0.00 0.09 0.15 -0.04 1.99 2.19 3hugR1 GLU 84 HG2 -0.00 -0.06 0.00 -0.04 2.34 2.24 3hugR1 GLU 84 HG3 -0.00 0.02 -0.09 -0.04 2.34 2.22 3hugR1 SER 85 H -0.00 0.46 -0.27 -0.55 8.46 8.11 3hugR1 SER 85 HA -0.00 0.04 0.37 -0.75 4.49 4.15 3hugR1 SER 85 HB2 -0.00 -0.09 0.15 -0.04 3.95 3.97 3hugR1 SER 85 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.91 3hugR1 ALA 86 H -0.00 0.67 -0.59 -0.55 8.40 7.93 3hugR1 ALA 86 HA -0.00 -0.00 0.14 -0.75 4.34 3.73 3hugR1 ALA 86 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46