============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 6 0.900 -6.666 -9.347 49.330 -99.200 -91.000 TRP 47 1.040 -10.190 -3.670 42.703 -99.200 -91.000 TRP6 47 1.020 -9.729 -3.402 45.016 -99.200 -91.000 TYR 56 0.840 -16.106 -3.877 35.758 -99.200 -91.000 PHE 57 1.000 -11.700 -7.700 41.470 -99.200 -91.000 TYR 58 0.840 -10.148 -6.553 32.547 -99.200 -91.000 PHE 60 1.000 -4.738 -7.867 30.826 -99.200 -91.000 HIS 64 0.900 0.720 -23.115 30.571 -99.200 -91.000 TYR 66 0.840 -8.493 -18.891 34.757 -99.200 -91.000 TYR 69 0.840 -4.929 -22.499 42.226 -99.200 -91.000 TYR 92 0.840 -2.064 -4.730 30.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hy2X1 ARG 37 HA 0.09 -0.04 0.29 -0.75 4.34 3.91 3hy2X1 ARG 37 HB2 0.06 -0.06 0.00 -0.04 1.90 1.85 3hy2X1 ARG 37 HB3 0.08 0.21 -0.09 -0.04 1.80 1.95 3hy2X1 ARG 37 HG2 0.08 -0.01 -0.16 -0.04 1.67 1.53 3hy2X1 ARG 37 HG3 0.06 -0.07 -0.03 -0.04 1.67 1.59 3hy2X1 ARG 37 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 3hy2X1 ARG 37 HD3 0.06 0.04 -0.05 -0.04 3.22 3.23 3hy2X1 ILE 38 H 0.13 0.61 0.31 -0.55 8.25 8.75 3hy2X1 ILE 38 HA 0.11 -0.02 0.65 -0.75 4.18 4.16 3hy2X1 ILE 38 HB 0.19 0.04 0.19 -0.04 1.89 2.27 3hy2X1 ILE 38 HG12 0.17 -0.02 0.07 -0.04 1.49 1.67 3hy2X1 ILE 38 HG13 0.15 -0.01 0.06 -0.04 1.21 1.37 3hy2X1 ILE 38 HG23 0.22 -0.03 -0.09 -0.04 0.93 0.99 3hy2X1 ILE 38 HD13 0.41 -0.02 -0.04 -0.04 0.88 1.18 3hy2X1 ALA 39 H 0.10 0.02 0.16 -0.55 8.40 8.14 3hy2X1 ALA 39 HA 0.06 0.10 0.27 -0.75 4.34 4.01 3hy2X1 ALA 39 HB3 0.06 -0.03 0.12 -0.04 1.41 1.52 3hy2X1 ALA 40 H 0.08 -0.04 -0.04 -0.55 8.40 7.86 3hy2X1 ALA 40 HA -0.00 0.13 0.30 -0.75 4.34 4.00 3hy2X1 ALA 40 HB3 -0.11 -0.02 0.05 -0.04 1.41 1.29 3hy2X1 VAL 41 H -0.07 0.10 0.15 -0.55 8.24 7.87 3hy2X1 VAL 41 HA 0.01 0.29 0.91 -0.75 4.13 4.59 3hy2X1 VAL 41 HB -0.04 -0.06 0.13 -0.04 2.12 2.11 3hy2X1 VAL 41 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.82 3hy2X1 VAL 41 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 3hy2X1 HIS 42 H 0.09 0.65 0.33 -0.55 8.41 8.93 3hy2X1 HIS 42 HA -0.06 0.13 0.87 -0.75 4.63 4.81 3hy2X1 HIS 42 HB2 -0.07 0.03 0.03 -0.04 3.26 3.21 3hy2X1 HIS 42 HB3 -0.13 0.01 -0.11 -0.04 3.20 2.92 3hy2X1 HIS 42 HD2 0.02 0.14 -0.16 -0.04 6.97 6.92 3hy2X1 HIS 42 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 3hy2X1 CYS 43 H -0.02 0.16 0.04 -0.55 8.50 8.14 3hy2X1 CYS 43 HA -0.07 0.23 0.60 -0.75 4.58 4.58 3hy2X1 CYS 43 HB2 -0.05 -0.02 0.08 -0.04 2.97 2.94 3hy2X1 CYS 43 HB3 -0.06 -0.02 -0.07 -0.04 2.97 2.78 3hy2X1 VAL 44 H -0.12 0.66 0.12 -0.55 8.24 8.36 3hy2X1 VAL 44 HA -0.24 0.13 0.50 -0.75 4.13 3.76 3hy2X1 VAL 44 HB -0.14 0.04 -0.03 -0.04 2.12 1.94 3hy2X1 VAL 44 HG13 -0.33 0.03 -0.23 -0.04 0.97 0.40 3hy2X1 VAL 44 HG23 -0.20 0.01 -0.21 -0.04 0.95 0.51 3hy2X1 PRO 45 HA -0.09 0.36 0.65 -0.51 4.44 4.86 3hy2X1 PRO 45 HB2 -0.11 -0.14 0.05 -0.04 2.28 2.04 3hy2X1 PRO 45 HB3 -0.08 0.08 0.10 -0.04 2.02 2.08 3hy2X1 PRO 45 HG2 -0.16 0.02 0.06 -0.04 2.03 1.91 3hy2X1 PRO 45 HG3 -0.12 0.07 0.05 -0.04 2.03 2.00 3hy2X1 PRO 45 HD2 -0.31 0.05 0.15 -0.04 3.68 3.53 3hy2X1 PRO 45 HD3 -0.22 0.25 0.27 -0.04 3.65 3.91 3hy2X1 LEU 46 H -0.05 0.55 0.21 -0.55 8.37 8.54 3hy2X1 LEU 46 HA 0.04 0.05 0.26 -0.75 4.35 3.95 3hy2X1 LEU 46 HB2 -0.05 0.12 0.03 -0.04 1.64 1.69 3hy2X1 LEU 46 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.50 3hy2X1 LEU 46 HG -0.04 -0.04 -0.10 -0.04 1.64 1.41 3hy2X1 LEU 46 HD13 -0.06 0.04 -0.48 -0.04 0.93 0.39 3hy2X1 LEU 46 HD23 -0.30 0.01 -0.19 -0.04 0.89 0.37 3hy2X1 SER 47 H -0.03 0.09 -0.28 -0.55 8.46 7.69 3hy2X1 SER 47 HA 0.01 0.11 0.27 -0.75 4.49 4.13 3hy2X1 SER 47 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 3hy2X1 SER 47 HB3 -0.02 0.01 0.06 -0.04 3.93 3.94 3hy2X1 VAL 48 H -0.06 0.33 -0.40 -0.55 8.24 7.56 3hy2X1 VAL 48 HA -0.02 0.18 0.86 -0.75 4.13 4.39 3hy2X1 VAL 48 HB 0.01 -0.05 0.11 -0.04 2.12 2.14 3hy2X1 VAL 48 HG13 -0.09 -0.02 -0.07 -0.04 0.97 0.75 3hy2X1 VAL 48 HG23 -0.28 0.06 -0.12 -0.04 0.95 0.58 3hy2X1 LEU 49 H -0.01 0.38 -0.30 -0.55 8.37 7.89 3hy2X1 LEU 49 HA -0.05 0.10 0.50 -0.75 4.35 4.14 3hy2X1 LEU 49 HB2 0.05 0.18 0.10 -0.04 1.64 1.93 3hy2X1 LEU 49 HB3 -0.15 -0.05 -0.15 -0.04 1.64 1.25 3hy2X1 LEU 49 HG -0.04 0.08 -0.19 -0.04 1.64 1.46 3hy2X1 LEU 49 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.81 3hy2X1 LEU 49 HD23 -0.04 -0.02 -0.27 -0.04 0.89 0.53 3hy2X1 ILE 50 H -0.26 0.78 0.47 -0.55 8.25 8.70 3hy2X1 ILE 50 HA -0.20 0.11 0.79 -0.75 4.18 4.13 3hy2X1 ILE 50 HB -1.15 -0.07 0.15 -0.04 1.89 0.78 3hy2X1 ILE 50 HG12 -0.18 0.00 -0.06 -0.04 1.49 1.22 3hy2X1 ILE 50 HG13 -0.22 0.18 -0.04 -0.04 1.21 1.08 3hy2X1 ILE 50 HG23 -0.24 -0.01 -0.08 -0.04 0.93 0.56 3hy2X1 ILE 50 HD13 -0.32 -0.04 -0.02 -0.04 0.88 0.45 3hy2X1 ARG 51 H -0.17 0.22 0.03 -0.55 8.46 7.99 3hy2X1 ARG 51 HA -0.26 0.33 0.98 -0.75 4.34 4.62 3hy2X1 ARG 51 HB2 -0.22 -0.02 0.16 -0.04 1.90 1.78 3hy2X1 ARG 51 HB3 -0.23 0.03 0.09 -0.04 1.80 1.64 3hy2X1 ARG 51 HG2 -0.40 0.05 -0.26 -0.04 1.67 1.02 3hy2X1 ARG 51 HG3 -0.44 0.08 -0.30 -0.04 1.67 0.97 3hy2X1 ARG 51 HD2 -2.06 -0.00 -0.10 -0.04 3.22 1.01 3hy2X1 ARG 51 HD3 -0.76 -0.04 -0.05 -0.04 3.22 2.33 3hy2X1 PRO 52 HA 0.03 0.11 0.35 -0.51 4.44 4.42 3hy2X1 PRO 52 HB2 0.17 0.05 -0.05 -0.04 2.28 2.41 3hy2X1 PRO 52 HB3 0.15 0.00 0.01 -0.04 2.02 2.14 3hy2X1 PRO 52 HG2 0.38 0.03 -0.05 -0.04 2.03 2.35 3hy2X1 PRO 52 HG3 0.39 -0.00 -0.06 -0.04 2.03 2.31 3hy2X1 PRO 52 HD2 -0.23 0.13 0.13 -0.04 3.68 3.68 3hy2X1 PRO 52 HD3 -0.18 0.24 -0.23 -0.04 3.65 3.44 3hy2X1 LEU 53 H 0.07 0.12 -0.17 -0.55 8.37 7.85 3hy2X1 LEU 53 HA 0.08 0.21 0.89 -0.75 4.35 4.78 3hy2X1 LEU 53 HB2 0.18 -0.03 0.06 -0.04 1.64 1.81 3hy2X1 LEU 53 HB3 0.11 0.07 0.05 -0.04 1.64 1.83 3hy2X1 LEU 53 HG 0.38 -0.09 -0.10 -0.04 1.64 1.78 3hy2X1 LEU 53 HD13 0.17 0.00 0.02 -0.04 0.93 1.08 3hy2X1 LEU 53 HD23 0.12 0.05 -0.08 -0.04 0.89 0.95 3hy2X1 PRO 54 HA 0.02 0.07 0.48 -0.51 4.44 4.50 3hy2X1 PRO 54 HB2 0.02 -0.01 -0.05 -0.04 2.28 2.20 3hy2X1 PRO 54 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 3hy2X1 PRO 54 HG2 0.04 -0.00 0.08 -0.04 2.03 2.10 3hy2X1 PRO 54 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 3hy2X1 PRO 54 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 3hy2X1 PRO 54 HD3 0.04 0.19 0.19 -0.04 3.65 4.03 3hy2X1 SER 55 H 0.01 0.23 0.20 -0.55 8.46 8.35 3hy2X1 SER 55 HA 0.03 0.17 0.64 -0.75 4.49 4.57 3hy2X1 SER 55 HB2 0.01 0.14 -0.22 -0.04 3.95 3.85 3hy2X1 SER 55 HB3 -0.02 -0.06 -0.10 -0.04 3.93 3.71 3hy2X1 VAL 56 H 0.04 0.19 0.11 -0.55 8.24 8.02 3hy2X1 VAL 56 HA 0.02 0.15 0.78 -0.75 4.13 4.33 3hy2X1 VAL 56 HB 0.06 -0.03 0.14 -0.04 2.12 2.25 3hy2X1 VAL 56 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.83 3hy2X1 VAL 56 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 3hy2X1 LEU 57 H -0.01 0.24 0.14 -0.55 8.37 8.19 3hy2X1 LEU 57 HA -0.22 0.09 0.83 -0.75 4.35 4.30 3hy2X1 LEU 57 HB2 -0.04 0.05 0.06 -0.04 1.64 1.67 3hy2X1 LEU 57 HB3 -0.09 -0.03 -0.13 -0.04 1.64 1.35 3hy2X1 LEU 57 HG -0.14 0.03 -0.26 -0.04 1.64 1.23 3hy2X1 LEU 57 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.83 3hy2X1 LEU 57 HD23 -0.58 0.01 -0.26 -0.04 0.89 0.02 3hy2X1 ASP 58 H 0.98 0.17 0.12 -0.55 8.40 9.12 3hy2X1 ASP 58 HA 0.10 0.26 0.84 -0.75 4.63 5.08 3hy2X1 ASP 58 HB2 0.10 0.13 0.08 -0.04 2.71 2.98 3hy2X1 ASP 58 HB3 0.07 -0.05 0.24 -0.04 2.70 2.92 3hy2X1 PRO 59 HA 0.06 0.08 0.27 -0.51 4.44 4.34 3hy2X1 PRO 59 HB2 0.03 0.04 0.01 -0.04 2.28 2.31 3hy2X1 PRO 59 HB3 0.02 0.09 0.08 -0.04 2.02 2.17 3hy2X1 PRO 59 HG2 0.03 0.08 0.08 -0.04 2.03 2.18 3hy2X1 PRO 59 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 3hy2X1 PRO 59 HD2 0.04 0.07 0.20 -0.04 3.68 3.96 3hy2X1 PRO 59 HD3 0.06 0.43 0.27 -0.04 3.65 4.36 3hy2X1 ALA 60 H 0.04 0.13 -0.24 -0.55 8.40 7.78 3hy2X1 ALA 60 HA 0.02 0.13 0.54 -0.75 4.34 4.27 3hy2X1 ALA 60 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 3hy2X1 LYS 61 H 0.03 0.14 -0.11 -0.55 8.42 7.93 3hy2X1 LYS 61 HA -0.02 0.10 0.61 -0.75 4.32 4.25 3hy2X1 LYS 61 HB2 -0.12 -0.02 0.13 -0.04 1.87 1.82 3hy2X1 LYS 61 HB3 -0.17 0.06 0.15 -0.04 1.79 1.79 3hy2X1 LYS 61 HG2 -0.17 -0.01 -0.10 -0.04 1.46 1.14 3hy2X1 LYS 61 HG3 -0.12 0.04 0.06 -0.04 1.46 1.39 3hy2X1 LYS 61 HD2 -0.29 0.03 0.03 -0.04 1.69 1.42 3hy2X1 LYS 61 HD3 -1.18 -0.05 0.03 -0.04 1.68 0.44 3hy2X1 LYS 61 HE2 -0.22 -0.07 -0.02 -0.04 2.99 2.64 3hy2X1 LYS 61 HE3 -0.13 0.06 0.00 -0.04 2.99 2.88 3hy2X1 VAL 62 H 0.15 0.43 -0.11 -0.55 8.24 8.16 3hy2X1 VAL 62 HA 0.13 0.08 0.44 -0.75 4.13 4.03 3hy2X1 VAL 62 HB 0.07 0.12 0.10 -0.04 2.12 2.37 3hy2X1 VAL 62 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 3hy2X1 VAL 62 HG23 0.13 0.03 -0.08 -0.04 0.95 1.00 3hy2X1 GLN 63 H 0.03 0.55 -0.09 -0.55 8.47 8.42 3hy2X1 GLN 63 HA -0.00 0.05 0.44 -0.75 4.36 4.10 3hy2X1 GLN 63 HB2 0.01 0.08 0.16 -0.04 2.15 2.36 3hy2X1 GLN 63 HB3 0.01 0.03 0.18 -0.04 2.02 2.21 3hy2X1 GLN 63 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 3hy2X1 GLN 63 HG3 -0.00 -0.01 -0.11 -0.04 2.39 2.23 3hy2X1 GLN 63 HE21 -0.02 0.05 0.01 -0.04 6.97 6.96 3hy2X1 GLN 63 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.61 3hy2X1 SER 64 H 0.01 0.51 -0.21 -0.55 8.46 8.23 3hy2X1 SER 64 HA -0.01 0.01 0.39 -0.75 4.49 4.13 3hy2X1 SER 64 HB2 -0.00 0.03 0.15 -0.04 3.95 4.09 3hy2X1 SER 64 HB3 -0.00 0.05 0.18 -0.04 3.93 4.11 3hy2X1 LEU 65 H 0.01 0.46 -0.29 -0.55 8.37 8.00 3hy2X1 LEU 65 HA 0.00 0.02 0.49 -0.75 4.35 4.11 3hy2X1 LEU 65 HB2 0.05 0.12 0.14 -0.04 1.64 1.91 3hy2X1 LEU 65 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.57 3hy2X1 LEU 65 HG 0.02 -0.02 -0.04 -0.04 1.64 1.56 3hy2X1 LEU 65 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.75 3hy2X1 LEU 65 HD23 0.05 0.00 -0.02 -0.04 0.89 0.89 3hy2X1 VAL 66 H -0.01 0.61 -0.04 -0.55 8.24 8.24 3hy2X1 VAL 66 HA -0.10 0.03 0.46 -0.75 4.13 3.76 3hy2X1 VAL 66 HB -0.03 0.07 0.23 -0.04 2.12 2.34 3hy2X1 VAL 66 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.78 3hy2X1 VAL 66 HG23 -0.04 0.09 0.06 -0.04 0.95 1.02 3hy2X1 ASP 67 H -0.03 0.62 -0.11 -0.55 8.40 8.33 3hy2X1 ASP 67 HA -0.03 -0.01 0.30 -0.75 4.63 4.13 3hy2X1 ASP 67 HB2 -0.02 0.12 0.17 -0.04 2.71 2.94 3hy2X1 ASP 67 HB3 -0.02 -0.05 -0.01 -0.04 2.70 2.58 3hy2X1 THR 68 H -0.02 0.54 -0.03 -0.55 8.28 8.22 3hy2X1 THR 68 HA -0.02 -0.06 0.46 -0.75 4.39 4.02 3hy2X1 THR 68 HB -0.01 0.06 0.10 -0.04 4.32 4.44 3hy2X1 THR 68 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 3hy2X1 ILE 69 H -0.06 0.70 -0.17 -0.55 8.25 8.17 3hy2X1 ILE 69 HA -0.05 -0.04 0.30 -0.75 4.18 3.64 3hy2X1 ILE 69 HB -0.21 0.13 0.14 -0.04 1.89 1.91 3hy2X1 ILE 69 HG12 -0.06 -0.01 0.04 -0.04 1.49 1.41 3hy2X1 ILE 69 HG13 -0.06 0.00 0.05 -0.04 1.21 1.16 3hy2X1 ILE 69 HG23 -0.40 -0.02 -0.10 -0.04 0.93 0.38 3hy2X1 ILE 69 HD13 -0.38 -0.03 -0.12 -0.04 0.88 0.31 3hy2X1 ARG 70 H -0.07 0.46 -0.16 -0.55 8.46 8.14 3hy2X1 ARG 70 HA -0.06 0.00 0.46 -0.75 4.34 3.99 3hy2X1 ARG 70 HB2 -0.04 0.17 0.17 -0.04 1.90 2.15 3hy2X1 ARG 70 HB3 -0.04 -0.08 -0.01 -0.04 1.80 1.64 3hy2X1 ARG 70 HG2 -0.06 -0.03 0.04 -0.04 1.67 1.58 3hy2X1 ARG 70 HG3 -0.07 0.10 0.02 -0.04 1.67 1.68 3hy2X1 ARG 70 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.09 3hy2X1 ARG 70 HD3 -0.04 -0.04 -0.00 -0.04 3.22 3.11 3hy2X1 GLU 71 H -0.03 0.36 -0.16 -0.55 8.60 8.22 3hy2X1 GLU 71 HA -0.02 0.03 0.46 -0.75 4.29 4.01 3hy2X1 GLU 71 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.02 3hy2X1 GLU 71 HB3 -0.02 0.04 0.15 -0.04 1.99 2.12 3hy2X1 GLU 71 HG2 -0.01 -0.06 -0.05 -0.04 2.34 2.18 3hy2X1 GLU 71 HG3 -0.01 0.03 -0.33 -0.04 2.34 1.99 3hy2X1 ASP 72 H -0.01 0.80 0.05 -0.55 8.40 8.69 3hy2X1 ASP 72 HA -0.00 0.13 0.78 -0.75 4.63 4.78 3hy2X1 ASP 72 HB2 -0.00 0.02 -0.16 -0.04 2.71 2.53 3hy2X1 ASP 72 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.79 3hy2X1 PRO 73 HA 0.02 0.04 0.36 -0.51 4.44 4.36 3hy2X1 PRO 73 HB2 0.05 -0.03 0.01 -0.04 2.28 2.26 3hy2X1 PRO 73 HB3 0.02 0.10 0.17 -0.04 2.02 2.27 3hy2X1 PRO 73 HG2 0.01 -0.08 0.06 -0.04 2.03 1.98 3hy2X1 PRO 73 HG3 0.00 0.11 0.07 -0.04 2.03 2.16 3hy2X1 PRO 73 HD2 -0.00 0.04 0.05 -0.04 3.68 3.73 3hy2X1 PRO 73 HD3 -0.01 0.35 -0.29 -0.04 3.65 3.66 3hy2X1 ASP 74 H 0.01 0.10 -0.33 -0.55 8.40 7.64 3hy2X1 ASP 74 HA 0.03 0.13 0.34 -0.75 4.63 4.37 3hy2X1 ASP 74 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.65 3hy2X1 ASP 74 HB3 0.01 0.00 0.02 -0.04 2.70 2.70 3hy2X1 SER 75 H 0.02 0.42 -0.40 -0.55 8.46 7.95 3hy2X1 SER 75 HA 0.02 0.07 0.56 -0.75 4.49 4.39 3hy2X1 SER 75 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 3hy2X1 SER 75 HB3 0.01 -0.08 0.05 -0.04 3.93 3.86 3hy2X1 VAL 76 H 0.04 0.46 -0.41 -0.55 8.24 7.78 3hy2X1 VAL 76 HA 0.05 0.08 0.77 -0.75 4.13 4.27 3hy2X1 VAL 76 HB 0.10 0.14 0.18 -0.04 2.12 2.50 3hy2X1 VAL 76 HG13 0.13 -0.00 -0.05 -0.04 0.97 1.00 3hy2X1 VAL 76 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.79 3hy2X1 PRO 77 HA 0.03 0.10 0.31 -0.51 4.44 4.38 3hy2X1 PRO 77 HB2 0.04 0.02 -0.08 -0.04 2.28 2.21 3hy2X1 PRO 77 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 3hy2X1 PRO 77 HG2 0.03 -0.05 0.04 -0.04 2.03 2.01 3hy2X1 PRO 77 HG3 0.03 0.05 0.01 -0.04 2.03 2.08 3hy2X1 PRO 77 HD2 0.04 -0.03 0.15 -0.04 3.68 3.81 3hy2X1 PRO 77 HD3 0.03 0.39 0.17 -0.04 3.65 4.20 3hy2X1 PRO 78 HA -0.01 0.20 0.43 -0.51 4.44 4.55 3hy2X1 PRO 78 HB2 0.02 -0.02 -0.13 -0.04 2.28 2.11 3hy2X1 PRO 78 HB3 0.00 -0.06 -0.39 -0.04 2.02 1.52 3hy2X1 PRO 78 HG2 0.02 0.02 -0.03 -0.04 2.03 1.99 3hy2X1 PRO 78 HG3 0.01 0.03 -0.04 -0.04 2.03 1.99 3hy2X1 PRO 78 HD2 0.02 0.05 0.14 -0.04 3.68 3.85 3hy2X1 PRO 78 HD3 0.02 0.16 0.15 -0.04 3.65 3.94 3hy2X1 ILE 79 H -0.02 0.36 0.24 -0.55 8.25 8.29 3hy2X1 ILE 79 HA 0.04 0.07 0.73 -0.75 4.18 4.26 3hy2X1 ILE 79 HB 0.02 -0.05 0.01 -0.04 1.89 1.84 3hy2X1 ILE 79 HG12 -0.05 0.17 0.02 -0.04 1.49 1.59 3hy2X1 ILE 79 HG13 -0.01 -0.09 -0.21 -0.04 1.21 0.86 3hy2X1 ILE 79 HG23 0.04 0.01 0.04 -0.04 0.93 0.98 3hy2X1 ILE 79 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.68 3hy2X1 ASP 80 H 0.04 0.06 0.12 -0.55 8.40 8.07 3hy2X1 ASP 80 HA 0.06 0.28 0.91 -0.75 4.63 5.13 3hy2X1 ASP 80 HB2 0.07 -0.12 0.13 -0.04 2.71 2.75 3hy2X1 ASP 80 HB3 0.08 0.03 -0.05 -0.04 2.70 2.72 3hy2X1 VAL 81 H 0.09 0.81 0.34 -0.55 8.24 8.92 3hy2X1 VAL 81 HA 0.06 0.30 1.00 -0.75 4.13 4.74 3hy2X1 VAL 81 HB 0.08 -0.04 -0.08 -0.04 2.12 2.04 3hy2X1 VAL 81 HG13 0.16 -0.00 -0.31 -0.04 0.97 0.78 3hy2X1 VAL 81 HG23 -0.00 0.00 -0.38 -0.04 0.95 0.53 3hy2X1 LEU 82 H 0.12 0.66 0.33 -0.55 8.37 8.94 3hy2X1 LEU 82 HA 0.18 0.24 0.90 -0.75 4.35 4.91 3hy2X1 LEU 82 HB2 0.17 -0.01 0.19 -0.04 1.64 1.95 3hy2X1 LEU 82 HB3 0.15 -0.02 -0.05 -0.04 1.64 1.68 3hy2X1 LEU 82 HG 0.12 0.02 -0.04 -0.04 1.64 1.70 3hy2X1 LEU 82 HD13 0.12 0.02 -0.15 -0.04 0.93 0.88 3hy2X1 LEU 82 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 3hy2X1 TRP 83 H 0.31 0.54 0.22 -0.55 7.97 8.49 3hy2X1 TRP 83 HA -0.25 0.31 0.93 -0.75 4.62 4.85 3hy2X1 TRP 83 HB2 0.17 -0.01 -0.05 -0.04 3.23 3.29 3hy2X1 TRP 83 HB3 0.03 -0.06 0.03 -0.04 3.23 3.19 3hy2X1 TRP 83 HD1 -0.55 0.15 -0.05 -0.04 7.22 6.73 3hy2X1 TRP 83 HE1 -0.13 0.00 -0.09 -0.04 10.20 9.93 3hy2X1 TRP 83 HE3 0.04 -0.04 -0.09 -0.04 7.59 7.46 3hy2X1 TRP 83 HZ2 0.03 0.02 -0.05 -0.04 7.44 7.40 3hy2X1 TRP 83 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 3hy2X1 TRP 83 HH2 0.01 -0.00 -0.04 -0.04 7.19 7.12 3hy2X1 ILE 84 H 0.16 0.75 0.33 -0.55 8.25 8.94 3hy2X1 ILE 84 HA -0.03 0.33 0.95 -0.75 4.18 4.67 3hy2X1 ILE 84 HB 0.19 -0.01 -0.05 -0.04 1.89 1.97 3hy2X1 ILE 84 HG12 0.02 -0.02 -0.40 -0.04 1.49 1.05 3hy2X1 ILE 84 HG13 0.08 -0.01 -0.62 -0.04 1.21 0.62 3hy2X1 ILE 84 HG23 0.02 -0.02 -0.28 -0.04 0.93 0.61 3hy2X1 ILE 84 HD13 0.07 0.02 -0.19 -0.04 0.88 0.73 3hy2X1 LYS 85 H -0.07 0.18 0.19 -0.55 8.42 8.17 3hy2X1 LYS 85 HA 0.09 0.36 0.91 -0.75 4.32 4.93 3hy2X1 LYS 85 HB2 -0.05 -0.07 0.12 -0.04 1.87 1.83 3hy2X1 LYS 85 HB3 -0.01 0.06 0.03 -0.04 1.79 1.84 3hy2X1 LYS 85 HG2 -0.30 -0.03 -0.01 -0.04 1.46 1.07 3hy2X1 LYS 85 HG3 -0.17 -0.01 0.00 -0.04 1.46 1.24 3hy2X1 LYS 85 HD2 -0.01 0.06 -0.15 -0.04 1.69 1.55 3hy2X1 LYS 85 HD3 -0.38 -0.04 -0.10 -0.04 1.68 1.12 3hy2X1 LYS 85 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.84 3hy2X1 LYS 85 HE3 0.05 0.11 -0.13 -0.04 2.99 2.98 3hy2X1 GLY 86 H 0.26 0.62 0.09 -0.55 8.43 8.86 3hy2X1 GLY 86 HA2 0.05 0.10 0.41 -0.51 4.01 4.06 3hy2X1 GLY 86 HA3 0.23 -0.18 -0.01 -0.51 4.01 3.54 3hy2X1 ALA 87 H 0.03 0.73 0.31 -0.55 8.40 8.91 3hy2X1 ALA 87 HA 0.01 0.04 0.40 -0.75 4.34 4.04 3hy2X1 ALA 87 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 3hy2X1 GLN 88 H 0.06 0.32 -0.32 -0.55 8.47 7.99 3hy2X1 GLN 88 HA 0.03 0.20 0.82 -0.75 4.36 4.65 3hy2X1 GLN 88 HB2 0.05 -0.04 0.04 -0.04 2.15 2.16 3hy2X1 GLN 88 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 3hy2X1 GLN 88 HG2 0.02 0.08 -0.13 -0.04 2.40 2.33 3hy2X1 GLN 88 HG3 0.03 -0.08 -0.08 -0.04 2.39 2.22 3hy2X1 GLN 88 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 3hy2X1 GLN 88 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 3hy2X1 GLY 89 H 0.05 0.59 -0.33 -0.55 8.43 8.20 3hy2X1 GLY 89 HA2 0.04 0.03 0.25 -0.51 4.01 3.83 3hy2X1 GLY 89 HA3 0.04 0.06 0.47 -0.51 4.01 4.07 3hy2X1 GLY 90 H 0.12 0.34 -0.21 -0.55 8.43 8.13 3hy2X1 GLY 90 HA2 -0.01 0.12 0.54 -0.51 4.01 4.16 3hy2X1 GLY 90 HA3 0.05 -0.12 0.26 -0.51 4.01 3.69 3hy2X1 ASP 91 H -0.19 0.16 0.19 -0.55 8.40 8.01 3hy2X1 ASP 91 HA 0.04 0.26 0.98 -0.75 4.63 5.16 3hy2X1 ASP 91 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 3hy2X1 ASP 91 HB3 -0.18 0.02 -0.05 -0.04 2.70 2.44 3hy2X1 TYR 92 H -0.09 0.59 0.30 -0.55 8.29 8.54 3hy2X1 TYR 92 HA -0.12 0.16 0.83 -0.75 4.56 4.68 3hy2X1 TYR 92 HB2 0.09 -0.02 -0.03 -0.04 3.06 3.06 3hy2X1 TYR 92 HB3 0.05 0.03 -0.06 -0.04 2.98 2.96 3hy2X1 TYR 92 HD2 -0.00 0.12 -0.21 -0.04 7.15 7.02 3hy2X1 TYR 92 HE2 0.02 -0.07 -0.13 -0.04 6.85 6.63 3hy2X1 PHE 93 H 0.03 0.31 0.17 -0.55 8.34 8.30 3hy2X1 PHE 93 HA 0.10 0.34 0.97 -0.75 4.62 5.28 3hy2X1 PHE 93 HB2 -0.12 0.15 0.01 -0.04 3.15 3.14 3hy2X1 PHE 93 HB3 -0.09 -0.01 -0.12 -0.04 3.06 2.80 3hy2X1 PHE 93 HD2 -0.15 0.06 -0.16 -0.04 7.28 6.98 3hy2X1 PHE 93 HE2 -0.86 0.00 -0.14 -0.04 7.38 6.34 3hy2X1 PHE 93 HZ -0.83 -0.00 -0.10 -0.04 7.32 6.34 3hy2X1 TYR 94 H 0.22 0.70 0.36 -0.55 8.29 9.02 3hy2X1 TYR 94 HA -0.21 0.29 1.12 -0.75 4.56 5.00 3hy2X1 TYR 94 HB2 -0.08 -0.03 0.15 -0.04 3.06 3.05 3hy2X1 TYR 94 HB3 -0.75 0.01 -0.03 -0.04 2.98 2.16 3hy2X1 TYR 94 HD2 -0.22 0.05 -0.14 -0.04 7.15 6.80 3hy2X1 TYR 94 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.68 3hy2X1 SER 95 H -0.36 0.81 0.34 -0.55 8.46 8.71 3hy2X1 SER 95 HA -0.13 0.16 0.96 -0.75 4.49 4.73 3hy2X1 SER 95 HB2 -0.14 -0.02 -0.12 -0.04 3.95 3.63 3hy2X1 SER 95 HB3 -0.29 0.05 0.02 -0.04 3.93 3.68 3hy2X1 PHE 96 H 0.01 0.13 0.19 -0.55 8.34 8.12 3hy2X1 PHE 96 HA -0.05 0.22 0.90 -0.75 4.62 4.94 3hy2X1 PHE 96 HB2 -0.17 -0.01 0.01 -0.04 3.15 2.94 3hy2X1 PHE 96 HB3 -0.08 0.01 0.09 -0.04 3.06 3.05 3hy2X1 PHE 96 HD2 -0.26 0.01 -0.04 -0.04 7.28 6.95 3hy2X1 PHE 96 HE2 -0.26 -0.00 -0.08 -0.04 7.38 6.99 3hy2X1 PHE 96 HZ -0.32 0.00 -0.05 -0.04 7.32 6.91 3hy2X1 GLY 97 H 0.05 0.10 0.12 -0.55 8.43 8.15 3hy2X1 GLY 97 HA2 0.08 0.18 0.65 -0.51 4.01 4.40 3hy2X1 GLY 97 HA3 0.08 0.03 0.40 -0.51 4.01 4.01 3hy2X1 GLY 98 H 0.07 0.17 0.16 -0.55 8.43 8.28 3hy2X1 GLY 98 HA2 0.09 0.03 0.36 -0.51 4.01 3.98 3hy2X1 GLY 98 HA3 0.07 0.15 0.39 -0.51 4.01 4.10 3hy2X1 ALA 99 H 0.08 0.11 -0.23 -0.55 8.40 7.81 3hy2X1 ALA 99 HA 0.03 0.20 0.27 -0.75 4.34 4.08 3hy2X1 ALA 99 HB3 -0.03 0.03 -0.07 -0.04 1.41 1.31 3hy2X1 HIS 100 H 0.20 0.08 -0.12 -0.55 8.41 8.03 3hy2X1 HIS 100 HA 0.07 0.08 0.47 -0.75 4.63 4.50 3hy2X1 HIS 100 HB2 0.05 -0.00 0.03 -0.04 3.26 3.31 3hy2X1 HIS 100 HB3 0.05 0.09 -0.14 -0.04 3.20 3.16 3hy2X1 HIS 100 HD2 0.03 0.03 -0.03 -0.04 6.97 6.96 3hy2X1 HIS 100 HE1 0.03 0.23 0.12 -0.04 7.75 8.09 3hy2X1 ARG 101 H 0.17 0.02 -0.26 -0.55 8.46 7.85 3hy2X1 ARG 101 HA 0.17 0.09 0.49 -0.75 4.34 4.34 3hy2X1 ARG 101 HB2 0.13 -0.02 0.10 -0.04 1.90 2.07 3hy2X1 ARG 101 HB3 0.17 0.10 -0.02 -0.04 1.80 2.01 3hy2X1 ARG 101 HG2 0.14 0.07 0.01 -0.04 1.67 1.85 3hy2X1 ARG 101 HG3 0.12 -0.14 -0.01 -0.04 1.67 1.60 3hy2X1 ARG 101 HD2 0.09 0.17 -0.05 -0.04 3.22 3.38 3hy2X1 ARG 101 HD3 0.08 0.07 -0.04 -0.04 3.22 3.29 3hy2X1 TYR 102 H 0.22 0.56 -0.15 -0.55 8.29 8.37 3hy2X1 TYR 102 HA 0.06 0.06 0.44 -0.75 4.56 4.37 3hy2X1 TYR 102 HB2 -0.01 0.04 0.05 -0.04 3.06 3.10 3hy2X1 TYR 102 HB3 0.00 0.04 0.13 -0.04 2.98 3.11 3hy2X1 TYR 102 HD2 -0.03 -0.01 -0.12 -0.04 7.15 6.94 3hy2X1 TYR 102 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.76 3hy2X1 ALA 103 H 0.17 0.62 -0.04 -0.55 8.40 8.60 3hy2X1 ALA 103 HA -0.04 0.04 0.48 -0.75 4.34 4.07 3hy2X1 ALA 103 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 3hy2X1 ALA 104 H 0.07 0.45 -0.32 -0.55 8.40 8.06 3hy2X1 ALA 104 HA -0.02 -0.01 0.37 -0.75 4.34 3.92 3hy2X1 ALA 104 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 3hy2X1 TYR 105 H 0.17 0.55 -0.08 -0.55 8.29 8.38 3hy2X1 TYR 105 HA -0.06 0.02 0.53 -0.75 4.56 4.29 3hy2X1 TYR 105 HB2 -0.11 0.10 0.14 -0.04 3.06 3.14 3hy2X1 TYR 105 HB3 -0.11 -0.01 -0.10 -0.04 2.98 2.72 3hy2X1 TYR 105 HD2 -0.03 0.16 0.06 -0.04 7.15 7.31 3hy2X1 TYR 105 HE2 -0.01 -0.00 0.03 -0.04 6.85 6.83 3hy2X1 GLN 106 H -0.17 0.56 -0.16 -0.55 8.47 8.15 3hy2X1 GLN 106 HA -0.12 0.07 0.52 -0.75 4.36 4.07 3hy2X1 GLN 106 HB2 -0.19 0.06 0.13 -0.04 2.15 2.10 3hy2X1 GLN 106 HB3 -0.14 -0.05 0.01 -0.04 2.02 1.80 3hy2X1 GLN 106 HG2 -0.79 0.11 0.02 -0.04 2.40 1.70 3hy2X1 GLN 106 HG3 -0.59 -0.06 -0.04 -0.04 2.39 1.66 3hy2X1 GLN 106 HE21 -0.01 -0.02 -0.11 -0.04 6.97 6.79 3hy2X1 GLN 106 HE22 -0.04 0.00 -0.06 -0.04 7.69 7.55 3hy2X1 GLN 107 H -0.07 0.52 -0.17 -0.55 8.47 8.20 3hy2X1 GLN 107 HA -0.04 0.01 0.45 -0.75 4.36 4.02 3hy2X1 GLN 107 HB2 -0.04 0.02 0.11 -0.04 2.15 2.20 3hy2X1 GLN 107 HB3 -0.05 0.12 0.14 -0.04 2.02 2.19 3hy2X1 GLN 107 HG2 -0.04 0.02 -0.14 -0.04 2.40 2.21 3hy2X1 GLN 107 HG3 -0.03 -0.03 0.05 -0.04 2.39 2.34 3hy2X1 GLN 107 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.82 3hy2X1 GLN 107 HE22 -0.03 0.04 -0.05 -0.04 7.69 7.61 3hy2X1 LEU 108 H -0.09 0.50 -0.11 -0.55 8.37 8.12 3hy2X1 LEU 108 HA -0.06 0.02 0.49 -0.75 4.35 4.04 3hy2X1 LEU 108 HB2 -0.16 0.07 0.13 -0.04 1.64 1.63 3hy2X1 LEU 108 HB3 -0.11 -0.05 0.08 -0.04 1.64 1.52 3hy2X1 LEU 108 HG -0.13 0.01 0.07 -0.04 1.64 1.55 3hy2X1 LEU 108 HD13 -0.31 0.01 -0.03 -0.04 0.93 0.55 3hy2X1 LEU 108 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.77 3hy2X1 GLN 109 H -0.05 0.29 -0.89 -0.55 8.47 7.27 3hy2X1 GLN 109 HA -0.04 0.08 0.29 -0.75 4.36 3.94 3hy2X1 GLN 109 HB2 -0.03 0.08 -0.17 -0.04 2.15 1.99 3hy2X1 GLN 109 HB3 -0.03 -0.10 0.17 -0.04 2.02 2.02 3hy2X1 GLN 109 HG2 -0.03 -0.03 0.05 -0.04 2.40 2.34 3hy2X1 GLN 109 HG3 -0.03 0.20 -0.09 -0.04 2.39 2.43 3hy2X1 GLN 109 HE21 -0.02 -0.08 0.00 -0.04 6.97 6.83 3hy2X1 GLN 109 HE22 -0.02 0.04 0.02 -0.04 7.69 7.68 3hy2X1 ARG 110 H -0.01 0.39 -0.22 -0.55 8.46 8.07 3hy2X1 ARG 110 HA 0.01 0.02 0.53 -0.75 4.34 4.14 3hy2X1 ARG 110 HB2 0.20 0.02 0.00 -0.04 1.90 2.08 3hy2X1 ARG 110 HB3 0.16 0.00 0.07 -0.04 1.80 1.99 3hy2X1 ARG 110 HG2 -0.06 0.01 -0.07 -0.04 1.67 1.52 3hy2X1 ARG 110 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 3hy2X1 ARG 110 HD2 0.04 -0.06 0.04 -0.04 3.22 3.20 3hy2X1 ARG 110 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.19 3hy2X1 GLU 111 H 0.01 0.09 0.17 -0.55 8.60 8.33 3hy2X1 GLU 111 HA -0.02 0.13 0.66 -0.75 4.29 4.30 3hy2X1 GLU 111 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 3hy2X1 GLU 111 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 3hy2X1 GLU 111 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.29 3hy2X1 GLU 111 HG3 -0.02 0.10 -0.00 -0.04 2.34 2.38 3hy2X1 THR 112 H 0.00 0.11 0.01 -0.55 8.28 7.85 3hy2X1 THR 112 HA -0.08 0.21 0.80 -0.75 4.39 4.57 3hy2X1 THR 112 HB -0.09 -0.06 -0.60 -0.04 4.32 3.54 3hy2X1 THR 112 HG23 -0.06 -0.01 -0.36 -0.04 1.22 0.74 3hy2X1 ILE 113 H -0.15 0.64 0.13 -0.55 8.25 8.32 3hy2X1 ILE 113 HA -0.65 0.20 0.76 -0.75 4.18 3.73 3hy2X1 ILE 113 HB -0.47 -0.00 -0.13 -0.04 1.89 1.25 3hy2X1 ILE 113 HG12 -0.32 0.13 -0.16 -0.04 1.49 1.10 3hy2X1 ILE 113 HG13 -1.21 0.05 0.05 -0.04 1.21 0.07 3hy2X1 ILE 113 HG23 -0.11 0.01 -0.10 -0.04 0.93 0.69 3hy2X1 ILE 113 HD13 -0.15 -0.03 -0.14 -0.04 0.88 0.52 3hy2X1 PRO 114 HA -0.08 0.15 0.61 -0.51 4.44 4.61 3hy2X1 PRO 114 HB2 -0.04 0.03 0.01 -0.04 2.28 2.24 3hy2X1 PRO 114 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 3hy2X1 PRO 114 HG2 0.04 0.13 0.02 -0.04 2.03 2.18 3hy2X1 PRO 114 HG3 -0.01 -0.00 -0.02 -0.04 2.03 1.95 3hy2X1 PRO 114 HD2 -0.48 0.12 0.17 -0.04 3.68 3.45 3hy2X1 PRO 114 HD3 -0.25 0.14 0.10 -0.04 3.65 3.60 3hy2X1 ALA 115 H -0.02 0.43 0.36 -0.55 8.40 8.62 3hy2X1 ALA 115 HA -0.01 0.20 0.87 -0.75 4.34 4.65 3hy2X1 ALA 115 HB3 -0.03 -0.00 -0.19 -0.04 1.41 1.14 3hy2X1 LYS 116 H 0.04 0.76 0.27 -0.55 8.42 8.94 3hy2X1 LYS 116 HA 0.09 0.22 0.99 -0.75 4.32 4.87 3hy2X1 LYS 116 HB2 0.06 -0.08 0.10 -0.04 1.87 1.91 3hy2X1 LYS 116 HB3 0.08 0.08 0.01 -0.04 1.79 1.92 3hy2X1 LYS 116 HG2 0.04 -0.05 -0.11 -0.04 1.46 1.29 3hy2X1 LYS 116 HG3 0.05 -0.02 -0.04 -0.04 1.46 1.40 3hy2X1 LYS 116 HD2 0.05 0.05 0.00 -0.04 1.69 1.76 3hy2X1 LYS 116 HD3 0.03 -0.07 -0.08 -0.04 1.68 1.52 3hy2X1 LYS 116 HE2 0.05 -0.12 -0.03 -0.04 2.99 2.85 3hy2X1 LYS 116 HE3 0.08 0.06 0.02 -0.04 2.99 3.11 3hy2X1 LEU 117 H 0.14 0.23 0.12 -0.55 8.37 8.32 3hy2X1 LEU 117 HA 0.16 0.25 0.80 -0.75 4.35 4.80 3hy2X1 LEU 117 HB2 0.14 -0.03 0.13 -0.04 1.64 1.84 3hy2X1 LEU 117 HB3 0.32 -0.02 -0.04 -0.04 1.64 1.86 3hy2X1 LEU 117 HG 0.00 0.01 -0.13 -0.04 1.64 1.48 3hy2X1 LEU 117 HD13 -0.52 -0.01 -0.08 -0.04 0.93 0.28 3hy2X1 LEU 117 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 3hy2X1 VAL 118 H 0.20 0.79 0.42 -0.55 8.24 9.09 3hy2X1 VAL 118 HA 0.12 0.14 0.92 -0.75 4.13 4.55 3hy2X1 VAL 118 HB 0.12 -0.07 0.08 -0.04 2.12 2.22 3hy2X1 VAL 118 HG13 0.08 0.02 -0.15 -0.04 0.97 0.88 3hy2X1 VAL 118 HG23 0.09 0.03 -0.16 -0.04 0.95 0.87 3hy2X1 GLN 119 H 0.08 0.17 0.11 -0.55 8.47 8.28 3hy2X1 GLN 119 HA -0.04 0.14 0.57 -0.75 4.36 4.28 3hy2X1 GLN 119 HB2 -0.06 -0.00 0.18 -0.04 2.15 2.22 3hy2X1 GLN 119 HB3 -0.21 0.02 0.04 -0.04 2.02 1.83 3hy2X1 GLN 119 HG2 -0.60 0.04 0.02 -0.04 2.40 1.82 3hy2X1 GLN 119 HG3 0.06 -0.06 -0.00 -0.04 2.39 2.34 3hy2X1 GLN 119 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.91 3hy2X1 GLN 119 HE22 0.00 0.02 0.02 -0.04 7.69 7.70 3hy2X1 SER 120 H -0.05 0.70 0.45 -0.55 8.46 9.01 3hy2X1 SER 120 HA -0.00 0.12 0.84 -0.75 4.49 4.69 3hy2X1 SER 120 HB2 0.05 -0.01 -0.15 -0.04 3.95 3.81 3hy2X1 SER 120 HB3 0.05 -0.11 0.06 -0.04 3.93 3.89 3hy2X1 THR 121 H -0.00 0.08 0.21 -0.55 8.28 8.01 3hy2X1 THR 121 HA -0.04 0.31 0.97 -0.75 4.39 4.87 3hy2X1 THR 121 HB -0.03 -0.03 0.20 -0.04 4.32 4.41 3hy2X1 THR 121 HG23 -0.04 0.05 -0.06 -0.04 1.22 1.13 3hy2X1 LEU 122 H -0.03 0.27 0.20 -0.55 8.37 8.26 3hy2X1 LEU 122 HA -0.04 0.12 0.51 -0.75 4.35 4.18 3hy2X1 LEU 122 HB2 -0.03 0.02 0.19 -0.04 1.64 1.78 3hy2X1 LEU 122 HB3 -0.03 0.05 -0.04 -0.04 1.64 1.58 3hy2X1 LEU 122 HG -0.05 -0.01 0.07 -0.04 1.64 1.61 3hy2X1 LEU 122 HD13 -0.03 0.01 0.05 -0.04 0.93 0.92 3hy2X1 LEU 122 HD23 -0.05 0.01 0.04 -0.04 0.89 0.85 3hy2X1 SER 123 H -0.03 0.09 -0.11 -0.55 8.46 7.86 3hy2X1 SER 123 HA -0.03 0.13 0.44 -0.75 4.49 4.28 3hy2X1 SER 123 HB2 -0.03 0.04 0.09 -0.04 3.95 4.01 3hy2X1 SER 123 HB3 -0.03 -0.05 0.05 -0.04 3.93 3.86 3hy2X1 ASP 124 H -0.01 0.02 -0.28 -0.55 8.40 7.58 3hy2X1 ASP 124 HA -0.02 0.09 0.44 -0.75 4.63 4.38 3hy2X1 ASP 124 HB2 0.04 0.15 0.14 -0.04 2.71 3.00 3hy2X1 ASP 124 HB3 0.10 0.06 0.00 -0.04 2.70 2.83 3hy2X1 LEU 125 H 0.00 0.36 -0.16 -0.55 8.37 8.03 3hy2X1 LEU 125 HA 0.13 0.03 0.37 -0.75 4.35 4.13 3hy2X1 LEU 125 HB2 -0.07 0.01 0.15 -0.04 1.64 1.69 3hy2X1 LEU 125 HB3 -0.08 0.08 -0.00 -0.04 1.64 1.61 3hy2X1 LEU 125 HG -0.34 -0.01 -0.05 -0.04 1.64 1.19 3hy2X1 LEU 125 HD13 -0.28 -0.00 -0.04 -0.04 0.93 0.56 3hy2X1 LEU 125 HD23 -0.63 -0.01 -0.01 -0.04 0.89 0.20 3hy2X1 ARG 126 H -0.03 0.44 -0.27 -0.55 8.46 8.04 3hy2X1 ARG 126 HA -0.03 0.00 0.35 -0.75 4.34 3.91 3hy2X1 ARG 126 HB2 -0.04 0.12 0.17 -0.04 1.90 2.12 3hy2X1 ARG 126 HB3 -0.05 0.03 -0.01 -0.04 1.80 1.72 3hy2X1 ARG 126 HG2 -0.03 -0.06 0.06 -0.04 1.67 1.60 3hy2X1 ARG 126 HG3 -0.03 0.05 0.05 -0.04 1.67 1.69 3hy2X1 ARG 126 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 3hy2X1 ARG 126 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.13 3hy2X1 VAL 127 H -0.11 0.35 -0.38 -0.55 8.24 7.54 3hy2X1 VAL 127 HA -0.18 0.02 0.48 -0.75 4.13 3.70 3hy2X1 VAL 127 HB -0.52 0.19 0.11 -0.04 2.12 1.85 3hy2X1 VAL 127 HG13 -0.44 -0.02 -0.07 -0.04 0.97 0.40 3hy2X1 VAL 127 HG23 -0.15 0.01 0.08 -0.04 0.95 0.85 3hy2X1 TYR 128 H -0.15 0.34 -0.19 -0.55 8.29 7.73 3hy2X1 TYR 128 HA -0.23 0.09 0.65 -0.75 4.56 4.32 3hy2X1 TYR 128 HB2 -0.32 0.13 0.13 -0.04 3.06 2.95 3hy2X1 TYR 128 HB3 -0.63 -0.03 -0.01 -0.04 2.98 2.27 3hy2X1 TYR 128 HD2 -0.46 0.05 0.05 -0.04 7.15 6.74 3hy2X1 TYR 128 HE2 -0.20 -0.03 -0.07 -0.04 6.85 6.51 3hy2X1 LEU 129 H 0.01 0.26 0.01 -0.55 8.37 8.10 3hy2X1 LEU 129 HA 0.06 0.21 0.53 -0.75 4.35 4.39 3hy2X1 LEU 129 HB2 0.02 0.01 -0.12 -0.04 1.64 1.51 3hy2X1 LEU 129 HB3 0.05 -0.04 -0.27 -0.04 1.64 1.34 3hy2X1 LEU 129 HG 0.13 0.03 -0.08 -0.04 1.64 1.68 3hy2X1 LEU 129 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 3hy2X1 LEU 129 HD23 0.25 0.03 -0.23 -0.04 0.89 0.90 3hy2X1 GLY 130 H -0.03 0.52 -0.02 -0.55 8.43 8.35 3hy2X1 GLY 130 HA2 -0.03 0.12 0.36 -0.51 4.01 3.95 3hy2X1 GLY 130 HA3 -0.02 -0.01 0.48 -0.51 4.01 3.95 3hy2X1 ALA 131 H -0.01 0.14 0.21 -0.55 8.40 8.20 3hy2X1 ALA 131 HA -0.01 0.12 0.49 -0.75 4.34 4.19 3hy2X1 ALA 131 HB3 -0.00 0.00 0.13 -0.04 1.41 1.49 3hy2X1 SER 132 H 0.01 0.47 -0.27 -0.55 8.46 8.12 3hy2X1 SER 132 HA 0.02 0.12 0.75 -0.75 4.49 4.63 3hy2X1 SER 132 HB2 0.04 0.14 0.03 -0.04 3.95 4.12 3hy2X1 SER 132 HB3 0.04 -0.05 0.11 -0.04 3.93 3.99 3hy2X1 THR 133 H 0.00 0.41 -0.36 -0.55 8.28 7.79 3hy2X1 THR 133 HA 0.00 0.04 0.40 -0.75 4.39 4.08 3hy2X1 THR 133 HB -0.02 -0.03 0.05 -0.04 4.32 4.28 3hy2X1 THR 133 HG23 -0.05 0.03 -0.09 -0.04 1.22 1.07 3hy2X1 PRO 134 HA -0.01 0.11 0.45 -0.51 4.44 4.48 3hy2X1 PRO 134 HB2 -0.06 -0.06 -0.13 -0.04 2.28 1.99 3hy2X1 PRO 134 HB3 -0.00 0.08 0.04 -0.04 2.02 2.10 3hy2X1 PRO 134 HG2 -0.05 -0.08 -0.01 -0.04 2.03 1.84 3hy2X1 PRO 134 HG3 0.05 0.06 0.02 -0.04 2.03 2.13 3hy2X1 PRO 134 HD2 -0.00 -0.01 0.18 -0.04 3.68 3.80 3hy2X1 PRO 134 HD3 0.05 0.34 0.24 -0.04 3.65 4.25 3hy2X1 ASP 135 H -0.03 0.17 0.05 -0.55 8.40 8.04 3hy2X1 ASP 135 HA -0.04 0.11 0.54 -0.75 4.63 4.49 3hy2X1 ASP 135 HB2 -0.01 0.06 0.10 -0.04 2.71 2.81 3hy2X1 ASP 135 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.81 3hy2X1 LEU 136 H -0.10 0.40 -0.05 -0.55 8.37 8.07 3hy2X1 LEU 136 HA -0.25 0.01 0.14 -0.75 4.35 3.50 3hy2X1 LEU 136 HB2 -0.16 0.01 0.08 -0.04 1.64 1.52 3hy2X1 LEU 136 HB3 -0.49 -0.05 -0.13 -0.04 1.64 0.93 3hy2X1 LEU 136 HG -0.20 0.18 -0.07 -0.04 1.64 1.51 3hy2X1 LEU 136 HD13 -0.20 0.00 -0.14 -0.04 0.93 0.55 3hy2X1 LEU 136 HD23 -0.86 -0.00 -0.12 -0.04 0.89 -0.13 3hy2X1 GLN 137 H 0.05 0.18 0.08 -0.55 8.47 8.23 3hy2X1 GLN 137 HA 0.07 0.08 0.74 -0.75 4.36 4.49 3hy2X1 GLN 137 HB2 0.10 0.06 0.08 -0.04 2.15 2.35 3hy2X1 GLN 137 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 3hy2X1 GLN 137 HG2 0.02 0.23 -0.07 -0.04 2.40 2.55 3hy2X1 GLN 137 HG3 0.03 0.02 -0.01 -0.04 2.39 2.39 3hy2X1 GLN 137 HE21 0.01 -0.04 -0.11 -0.04 6.97 6.78 3hy2X1 GLN 137 HE22 -0.00 0.25 -0.42 -0.04 7.69 7.48