============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 2.938 -13.463 -7.593 -99.200 -91.000 TRP 8 1.040 -4.307 -11.411 -2.444 -99.200 -91.000 TRP6 8 1.020 -3.597 -9.204 -2.004 -99.200 -91.000 PHE 36 1.000 8.270 1.716 -2.822 -99.200 -91.000 TYR 44 0.840 3.040 3.977 -4.868 -99.200 -91.000 HIS 45 0.900 -4.219 7.704 1.212 -99.200 -91.000 HIS 51 0.900 14.436 8.994 8.156 -99.200 -91.000 TYR 66 0.840 1.025 3.667 12.032 -99.200 -91.000 PHE 91 1.000 -0.095 0.722 0.040 -99.200 -91.000 TYR 92 0.840 -4.376 8.103 -6.255 -99.200 -91.000 TYR 105 0.840 -7.862 3.823 -7.252 -99.200 -91.000 TRP 107 1.040 -13.574 5.709 1.210 -99.200 -91.000 TRP6 107 1.020 -14.654 5.803 3.305 -99.200 -91.000 HIS 119 0.900 -21.969 9.629 -12.123 -99.200 -91.000 HIS 124 0.900 -30.954 1.006 -16.051 -99.200 -91.000 HIS 125 0.900 -26.834 -5.805 -22.289 -99.200 -91.000 HIS 126 0.900 -32.900 -1.629 -25.849 -99.200 -91.000 HIS 127 0.900 -26.487 -4.681 -29.793 -99.200 -91.000 HIS 128 0.900 -31.279 1.478 -30.177 -99.200 -91.000 HIS 129 0.900 -30.243 -0.268 -37.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2pA8 MET 24 HA 0.01 -0.04 0.18 -0.75 4.52 3.91 2a2pA8 MET 24 HB2 0.01 -0.01 0.12 -0.04 2.15 2.22 2a2pA8 MET 24 HB3 0.02 0.02 0.02 -0.04 2.03 2.04 2a2pA8 MET 24 HG2 0.01 -0.00 0.03 -0.04 2.63 2.62 2a2pA8 MET 24 HG3 0.01 -0.02 0.04 -0.04 2.56 2.55 2a2pA8 MET 24 HE3 0.01 0.00 -0.01 -0.04 2.10 2.07 2a2pA8 THR 25 H 0.02 0.10 0.10 -0.55 8.28 7.95 2a2pA8 THR 25 HA 0.02 0.13 0.70 -0.75 4.39 4.49 2a2pA8 THR 25 HB 0.02 0.05 0.07 -0.04 4.32 4.41 2a2pA8 THR 25 HG23 0.02 0.00 0.06 -0.04 1.22 1.27 2a2pA8 ASN 26 H 0.04 0.19 0.09 -0.55 8.53 8.30 2a2pA8 ASN 26 HA 0.07 0.12 0.71 -0.75 4.76 4.91 2a2pA8 ASN 26 HB2 0.06 0.06 0.08 -0.04 2.88 3.04 2a2pA8 ASN 26 HB3 0.07 -0.02 0.18 -0.04 2.79 2.98 2a2pA8 ASN 26 HD21 0.03 0.07 -0.26 -0.04 7.03 6.83 2a2pA8 ASN 26 HD22 0.03 -0.03 -0.34 -0.04 7.74 7.35 2a2pA8 TYR 27 H 0.10 0.01 -0.03 -0.55 8.29 7.82 2a2pA8 TYR 27 HA -0.01 -0.03 0.38 -0.75 4.56 4.15 2a2pA8 TYR 27 HB2 -0.01 -0.05 -0.06 -0.04 3.06 2.90 2a2pA8 TYR 27 HB3 -0.00 0.26 -0.14 -0.04 2.98 3.06 2a2pA8 TYR 27 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.08 2a2pA8 TYR 27 HE2 -0.07 0.00 -0.09 -0.04 6.85 6.65 2a2pA8 ARG 28 H -0.64 0.17 0.14 -0.55 8.46 7.58 2a2pA8 ARG 28 HA -0.45 0.21 0.67 -0.75 4.34 4.02 2a2pA8 ARG 28 HB2 -0.10 -0.00 -0.27 -0.04 1.90 1.48 2a2pA8 ARG 28 HB3 -0.16 -0.04 0.05 -0.04 1.80 1.62 2a2pA8 ARG 28 HG2 0.05 0.06 0.12 -0.04 1.67 1.86 2a2pA8 ARG 28 HG3 0.05 -0.04 0.01 -0.04 1.67 1.64 2a2pA8 ARG 28 HD2 -0.22 0.26 -0.26 -0.04 3.22 2.95 2a2pA8 ARG 28 HD3 0.32 -0.09 -0.01 -0.04 3.22 3.39 2a2pA8 PRO 29 HA -0.42 0.08 0.36 -0.51 4.44 3.96 2a2pA8 PRO 29 HB2 -1.57 -0.02 -0.05 -0.04 2.28 0.59 2a2pA8 PRO 29 HB3 -0.63 0.03 0.08 -0.04 2.02 1.46 2a2pA8 PRO 29 HG2 -0.69 0.14 0.01 -0.04 2.03 1.45 2a2pA8 PRO 29 HG3 -0.34 0.05 0.01 -0.04 2.03 1.71 2a2pA8 PRO 29 HD2 -0.30 0.10 0.14 -0.04 3.68 3.58 2a2pA8 PRO 29 HD3 -0.33 0.22 0.18 -0.04 3.65 3.67 2a2pA8 ASP 30 H -0.41 0.20 0.04 -0.55 8.40 7.68 2a2pA8 ASP 30 HA -0.15 0.24 0.90 -0.75 4.63 4.87 2a2pA8 ASP 30 HB2 -0.11 0.03 0.21 -0.04 2.71 2.80 2a2pA8 ASP 30 HB3 -0.06 0.02 0.14 -0.04 2.70 2.76 2a2pA8 TRP 31 H -0.20 0.43 -0.29 -0.55 7.97 7.36 2a2pA8 TRP 31 HA 0.00 0.10 0.38 -0.75 4.62 4.35 2a2pA8 TRP 31 HB2 -0.02 0.03 0.03 -0.04 3.23 3.23 2a2pA8 TRP 31 HB3 -0.00 0.06 0.04 -0.04 3.23 3.29 2a2pA8 TRP 31 HD1 -0.04 0.02 -0.01 -0.04 7.22 7.14 2a2pA8 TRP 31 HE1 -0.04 0.05 0.02 -0.04 10.20 10.19 2a2pA8 TRP 31 HE3 0.02 -0.09 -0.07 -0.04 7.59 7.41 2a2pA8 TRP 31 HZ2 0.02 0.12 -0.03 -0.04 7.44 7.50 2a2pA8 TRP 31 HZ3 0.06 0.05 -0.05 -0.04 7.13 7.14 2a2pA8 TRP 31 HH2 0.06 0.06 -0.01 -0.04 7.19 7.26 2a2pA8 ASN 32 H 0.11 0.09 -0.38 -0.55 8.53 7.80 2a2pA8 ASN 32 HA 0.10 0.15 0.53 -0.75 4.76 4.80 2a2pA8 ASN 32 HB2 0.07 -0.00 0.06 -0.04 2.88 2.97 2a2pA8 ASN 32 HB3 0.04 -0.01 -0.01 -0.04 2.79 2.77 2a2pA8 ASN 32 HD21 0.02 0.01 0.00 -0.04 7.03 7.03 2a2pA8 ASN 32 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.68 2a2pA8 ARG 33 H 0.04 0.25 -0.40 -0.55 8.46 7.79 2a2pA8 ARG 33 HA 0.03 0.22 0.83 -0.75 4.34 4.67 2a2pA8 ARG 33 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 2a2pA8 ARG 33 HB3 -0.00 0.03 0.09 -0.04 1.80 1.88 2a2pA8 ARG 33 HG2 0.00 -0.13 -0.17 -0.04 1.67 1.33 2a2pA8 ARG 33 HG3 -0.01 -0.03 0.00 -0.04 1.67 1.60 2a2pA8 ARG 33 HD2 0.01 0.03 0.05 -0.04 3.22 3.26 2a2pA8 ARG 33 HD3 0.02 0.15 -0.02 -0.04 3.22 3.32 2a2pA8 LEU 34 H 0.09 0.04 0.03 -0.55 8.37 7.99 2a2pA8 LEU 34 HA 0.08 0.18 0.72 -0.75 4.35 4.58 2a2pA8 LEU 34 HB2 0.22 -0.10 -0.02 -0.04 1.64 1.70 2a2pA8 LEU 34 HB3 0.20 0.02 0.01 -0.04 1.64 1.83 2a2pA8 LEU 34 HG -0.19 0.04 -0.17 -0.04 1.64 1.27 2a2pA8 LEU 34 HD13 -0.48 -0.02 -0.10 -0.04 0.93 0.30 2a2pA8 LEU 34 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 2a2pA8 ARG 35 H 0.18 0.17 -0.10 -0.55 8.46 8.16 2a2pA8 ARG 35 HA 0.16 -0.04 0.38 -0.75 4.34 4.09 2a2pA8 ARG 35 HB2 0.07 -0.06 0.03 -0.04 1.90 1.90 2a2pA8 ARG 35 HB3 0.12 0.17 0.19 -0.04 1.80 2.24 2a2pA8 ARG 35 HG2 0.09 -0.01 -0.27 -0.04 1.67 1.43 2a2pA8 ARG 35 HG3 0.07 0.01 -0.22 -0.04 1.67 1.49 2a2pA8 ARG 35 HD2 0.06 -0.05 0.05 -0.04 3.22 3.25 2a2pA8 ARG 35 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 2a2pA8 GLY 36 H 0.07 0.12 0.12 -0.55 8.43 8.19 2a2pA8 GLY 36 HA2 0.05 -0.03 0.32 -0.51 4.01 3.84 2a2pA8 GLY 36 HA3 0.06 0.16 0.58 -0.51 4.01 4.30 2a2pA8 LEU 37 H 0.14 0.35 -0.50 -0.55 8.37 7.82 2a2pA8 LEU 37 HA 0.12 0.31 0.42 -0.75 4.35 4.44 2a2pA8 LEU 37 HB2 0.17 0.02 0.08 -0.04 1.64 1.87 2a2pA8 LEU 37 HB3 0.24 0.04 0.12 -0.04 1.64 2.00 2a2pA8 LEU 37 HG 0.28 -0.01 -0.18 -0.04 1.64 1.68 2a2pA8 LEU 37 HD13 0.31 -0.01 -0.09 -0.04 0.93 1.10 2a2pA8 LEU 37 HD23 0.35 -0.04 -0.05 -0.04 0.89 1.11 2a2pA8 ALA 38 H 0.08 0.20 0.56 -0.55 8.40 8.69 2a2pA8 ALA 38 HA 0.06 0.22 0.86 -0.75 4.34 4.73 2a2pA8 ALA 38 HB3 0.02 -0.06 0.09 -0.04 1.41 1.43 2a2pA8 ARG 39 H 0.10 0.34 0.20 -0.55 8.46 8.55 2a2pA8 ARG 39 HA -0.13 0.20 0.51 -0.75 4.34 4.16 2a2pA8 ARG 39 HB2 -0.05 0.16 0.25 -0.04 1.90 2.21 2a2pA8 ARG 39 HB3 -0.11 0.20 0.06 -0.04 1.80 1.91 2a2pA8 ARG 39 HG2 -0.03 -0.28 -0.23 -0.04 1.67 1.08 2a2pA8 ARG 39 HG3 -0.01 -0.01 -0.24 -0.04 1.67 1.36 2a2pA8 ARG 39 HD2 -0.18 0.09 -0.05 -0.04 3.22 3.04 2a2pA8 ARG 39 HD3 -0.31 -0.27 -0.11 -0.04 3.22 2.48 2a2pA8 GLY 40 H 0.22 0.83 0.41 -0.55 8.43 9.35 2a2pA8 GLY 40 HA2 0.22 0.18 0.98 -0.51 4.01 4.87 2a2pA8 GLY 40 HA3 0.37 -0.04 0.27 -0.51 4.01 4.10 2a2pA8 ARG 41 H 0.13 0.43 0.30 -0.55 8.46 8.78 2a2pA8 ARG 41 HA 0.11 0.26 0.95 -0.75 4.34 4.90 2a2pA8 ARG 41 HB2 0.12 0.06 0.05 -0.04 1.90 2.09 2a2pA8 ARG 41 HB3 0.18 -0.06 -0.09 -0.04 1.80 1.80 2a2pA8 ARG 41 HG2 0.07 -0.06 -0.03 -0.04 1.67 1.61 2a2pA8 ARG 41 HG3 0.03 0.04 -0.44 -0.04 1.67 1.26 2a2pA8 ARG 41 HD2 -0.03 0.03 -0.12 -0.04 3.22 3.06 2a2pA8 ARG 41 HD3 0.07 -0.02 -0.07 -0.04 3.22 3.16 2a2pA8 VAL 42 H 0.04 0.71 0.27 -0.55 8.24 8.70 2a2pA8 VAL 42 HA 0.04 0.19 0.90 -0.75 4.13 4.50 2a2pA8 VAL 42 HB 0.01 0.04 0.08 -0.04 2.12 2.21 2a2pA8 VAL 42 HG13 0.05 -0.02 -0.33 -0.04 0.97 0.63 2a2pA8 VAL 42 HG23 0.14 -0.02 -0.21 -0.04 0.95 0.81 2a2pA8 GLU 43 H 0.02 0.64 0.31 -0.55 8.60 9.01 2a2pA8 GLU 43 HA -0.02 0.08 0.79 -0.75 4.29 4.39 2a2pA8 GLU 43 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 2a2pA8 GLU 43 HB3 0.00 -0.05 -0.05 -0.04 1.99 1.86 2a2pA8 GLU 43 HG2 -0.01 -0.01 -0.15 -0.04 2.34 2.13 2a2pA8 GLU 43 HG3 0.01 0.08 -0.11 -0.04 2.34 2.27 2a2pA8 THR 44 H -0.02 0.35 0.12 -0.55 8.28 8.19 2a2pA8 THR 44 HA 0.02 0.08 0.09 -0.75 4.39 3.83 2a2pA8 THR 44 HB 0.02 -0.04 -0.20 -0.04 4.32 4.06 2a2pA8 THR 44 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 2a2pA8 CYS 45 H 0.04 0.22 0.11 -0.55 8.50 8.33 2a2pA8 CYS 45 HA 0.07 0.32 0.64 -0.75 4.58 4.85 2a2pA8 CYS 45 HB2 0.03 -0.02 0.15 -0.04 2.97 3.09 2a2pA8 CYS 45 HB3 0.03 0.10 0.24 -0.04 2.97 3.30 2a2pA8 GLY 46 H 0.04 0.16 0.04 -0.55 8.43 8.13 2a2pA8 GLY 46 HA2 0.09 0.24 0.74 -0.51 4.01 4.57 2a2pA8 GLY 46 HA3 -0.15 0.07 0.37 -0.51 4.01 3.78 2a2pA8 GLY 47 H 0.04 0.14 -0.48 -0.55 8.43 7.58 2a2pA8 GLY 47 HA2 0.01 -0.06 0.26 -0.51 4.01 3.71 2a2pA8 GLY 47 HA3 -0.01 0.28 0.84 -0.51 4.01 4.61 2a2pA8 CYS 48 H 0.02 -0.08 0.06 -0.55 8.50 7.95 2a2pA8 CYS 48 HA 0.00 0.30 0.92 -0.75 4.58 5.05 2a2pA8 CYS 48 HB2 0.01 0.09 0.02 -0.04 2.97 3.04 2a2pA8 CYS 48 HB3 0.01 -0.01 -0.11 -0.04 2.97 2.82 2a2pA8 GLN 49 H 0.01 0.01 0.03 -0.55 8.47 7.98 2a2pA8 GLN 49 HA 0.01 0.01 0.48 -0.75 4.36 4.10 2a2pA8 GLN 49 HB2 0.00 0.28 -0.03 -0.04 2.15 2.36 2a2pA8 GLN 49 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 2a2pA8 GLN 49 HG2 0.00 -0.06 -0.11 -0.04 2.40 2.20 2a2pA8 GLN 49 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 2a2pA8 GLN 49 HE21 0.00 0.05 -0.02 -0.04 6.97 6.97 2a2pA8 GLN 49 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2a2pA8 LEU 50 H 0.01 -0.09 0.20 -0.55 8.37 7.94 2a2pA8 LEU 50 HA 0.01 0.22 0.66 -0.75 4.35 4.49 2a2pA8 LEU 50 HB2 0.02 0.08 -0.15 -0.04 1.64 1.55 2a2pA8 LEU 50 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 2a2pA8 LEU 50 HG 0.02 -0.05 0.01 -0.04 1.64 1.58 2a2pA8 LEU 50 HD13 0.02 -0.00 0.14 -0.04 0.93 1.04 2a2pA8 LEU 50 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 2a2pA8 ASN 51 H 0.01 -0.14 0.17 -0.55 8.53 8.03 2a2pA8 ASN 51 HA 0.01 0.15 0.35 -0.75 4.76 4.52 2a2pA8 ASN 51 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 2a2pA8 ASN 51 HB3 0.01 0.10 0.02 -0.04 2.79 2.87 2a2pA8 ASN 51 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 2a2pA8 ASN 51 HD22 0.01 0.07 -0.02 -0.04 7.74 7.76 2a2pA8 ARG 52 H 0.01 0.02 -0.26 -0.55 8.46 7.67 2a2pA8 ARG 52 HA 0.00 0.10 0.36 -0.75 4.34 4.05 2a2pA8 ARG 52 HB2 -0.00 0.08 -0.04 -0.04 1.90 1.90 2a2pA8 ARG 52 HB3 0.00 0.04 0.06 -0.04 1.80 1.86 2a2pA8 ARG 52 HG2 0.00 -0.15 -0.06 -0.04 1.67 1.42 2a2pA8 ARG 52 HG3 0.00 0.01 -0.17 -0.04 1.67 1.48 2a2pA8 ARG 52 HD2 0.00 0.04 -0.09 -0.04 3.22 3.13 2a2pA8 ARG 52 HD3 -0.00 0.06 -0.06 -0.04 3.22 3.18 2a2pA8 LEU 53 H 0.01 0.28 -0.70 -0.55 8.37 7.41 2a2pA8 LEU 53 HA -0.00 0.21 0.85 -0.75 4.35 4.66 2a2pA8 LEU 53 HB2 0.01 0.03 0.21 -0.04 1.64 1.85 2a2pA8 LEU 53 HB3 -0.00 -0.06 0.22 -0.04 1.64 1.76 2a2pA8 LEU 53 HG 0.00 -0.11 -0.09 -0.04 1.64 1.40 2a2pA8 LEU 53 HD13 -0.00 0.03 0.13 -0.04 0.93 1.04 2a2pA8 LEU 53 HD23 -0.01 0.06 -0.06 -0.04 0.89 0.84 2a2pA8 LYS 54 H 0.01 0.37 -0.40 -0.55 8.42 7.84 2a2pA8 LYS 54 HA 0.02 0.06 0.29 -0.75 4.32 3.94 2a2pA8 LYS 54 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 2a2pA8 LYS 54 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 2a2pA8 LYS 54 HG2 0.01 0.10 0.08 -0.04 1.46 1.61 2a2pA8 LYS 54 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 2a2pA8 LYS 54 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 2a2pA8 LYS 54 HD3 0.01 0.06 0.13 -0.04 1.68 1.83 2a2pA8 LYS 54 HE2 0.01 0.05 0.00 -0.04 2.99 3.01 2a2pA8 LYS 54 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 2a2pA8 GLU 55 H 0.01 0.07 -0.48 -0.55 8.60 7.66 2a2pA8 GLU 55 HA 0.02 0.07 0.48 -0.75 4.29 4.11 2a2pA8 GLU 55 HB2 -0.01 0.09 0.22 -0.04 2.09 2.35 2a2pA8 GLU 55 HB3 0.00 -0.21 0.22 -0.04 1.99 1.96 2a2pA8 GLU 55 HG2 -0.01 0.02 0.09 -0.04 2.34 2.40 2a2pA8 GLU 55 HG3 0.00 0.03 0.07 -0.04 2.34 2.39 2a2pA8 VAL 56 H 0.00 0.14 0.07 -0.55 8.24 7.90 2a2pA8 VAL 56 HA 0.03 0.00 0.31 -0.75 4.13 3.72 2a2pA8 VAL 56 HB 0.02 0.03 0.18 -0.04 2.12 2.31 2a2pA8 VAL 56 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.77 2a2pA8 VAL 56 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 2a2pA8 LYS 57 H 0.03 0.36 -0.17 -0.55 8.42 8.10 2a2pA8 LYS 57 HA 0.05 0.02 0.24 -0.75 4.32 3.88 2a2pA8 LYS 57 HB2 0.03 -0.03 -0.07 -0.04 1.87 1.75 2a2pA8 LYS 57 HB3 0.03 0.09 -0.10 -0.04 1.79 1.77 2a2pA8 LYS 57 HG2 0.03 0.03 -0.25 -0.04 1.46 1.23 2a2pA8 LYS 57 HG3 0.03 0.04 -0.03 -0.04 1.46 1.46 2a2pA8 LYS 57 HD2 0.03 -0.07 -0.11 -0.04 1.69 1.50 2a2pA8 LYS 57 HD3 0.02 -0.02 -0.20 -0.04 1.68 1.44 2a2pA8 LYS 57 HE2 0.02 0.04 -0.08 -0.04 2.99 2.94 2a2pA8 LYS 57 HE3 0.02 -0.05 -0.07 -0.04 2.99 2.85 2a2pA8 ALA 58 H 0.05 0.42 -0.50 -0.55 8.40 7.83 2a2pA8 ALA 58 HA 0.04 -0.03 0.39 -0.75 4.34 3.98 2a2pA8 ALA 58 HB3 0.06 0.02 0.20 -0.04 1.41 1.64 2a2pA8 PHE 59 H 0.18 0.38 0.09 -0.55 8.34 8.43 2a2pA8 PHE 59 HA 0.01 -0.07 0.40 -0.75 4.62 4.20 2a2pA8 PHE 59 HB2 -0.04 -0.09 0.10 -0.04 3.15 3.08 2a2pA8 PHE 59 HB3 -0.04 0.17 0.07 -0.04 3.06 3.22 2a2pA8 PHE 59 HD2 -0.08 0.01 -0.16 -0.04 7.28 7.01 2a2pA8 PHE 59 HE2 -0.34 0.01 -0.16 -0.04 7.38 6.85 2a2pA8 PHE 59 HZ -0.35 0.05 -0.13 -0.04 7.32 6.84 2a2pA8 VAL 60 H 0.11 0.44 -0.64 -0.55 8.24 7.60 2a2pA8 VAL 60 HA -0.15 0.09 0.62 -0.75 4.13 3.93 2a2pA8 VAL 60 HB 0.04 0.02 0.07 -0.04 2.12 2.22 2a2pA8 VAL 60 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 2a2pA8 VAL 60 HG23 0.19 -0.05 -0.20 -0.04 0.95 0.85 2a2pA8 THR 61 H -0.08 0.07 -0.51 -0.55 8.28 7.21 2a2pA8 THR 61 HA -0.01 0.09 0.52 -0.75 4.39 4.23 2a2pA8 THR 61 HB 0.01 -0.09 0.16 -0.04 4.32 4.36 2a2pA8 THR 61 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 2a2pA8 GLU 62 H -0.00 0.35 0.20 -0.55 8.60 8.60 2a2pA8 GLU 62 HA 0.00 0.16 0.59 -0.75 4.29 4.29 2a2pA8 GLU 62 HB2 0.02 -0.07 0.17 -0.04 2.09 2.17 2a2pA8 GLU 62 HB3 0.01 0.05 0.03 -0.04 1.99 2.05 2a2pA8 GLU 62 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2a2pA8 GLU 62 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 2a2pA8 ASP 63 H -0.01 0.16 0.10 -0.55 8.40 8.11 2a2pA8 ASP 63 HA 0.06 0.13 0.43 -0.75 4.63 4.49 2a2pA8 ASP 63 HB2 -0.08 0.05 0.17 -0.04 2.71 2.81 2a2pA8 ASP 63 HB3 0.28 0.05 0.02 -0.04 2.70 3.02 2a2pA8 ILE 64 H -0.21 0.14 -0.12 -0.55 8.25 7.52 2a2pA8 ILE 64 HA -0.24 0.05 0.33 -0.75 4.18 3.57 2a2pA8 ILE 64 HB -0.34 0.20 0.29 -0.04 1.89 1.99 2a2pA8 ILE 64 HG12 -0.09 0.14 -0.21 -0.04 1.49 1.30 2a2pA8 ILE 64 HG13 -0.32 -0.03 -0.07 -0.04 1.21 0.76 2a2pA8 ILE 64 HG23 -0.08 0.01 -0.33 -0.04 0.93 0.50 2a2pA8 ILE 64 HD13 -0.10 -0.04 -0.16 -0.04 0.88 0.55 2a2pA8 GLN 65 H -0.02 0.15 -0.79 -0.55 8.47 7.26 2a2pA8 GLN 65 HA 0.01 0.17 0.65 -0.75 4.36 4.44 2a2pA8 GLN 65 HB2 0.01 -0.07 0.09 -0.04 2.15 2.14 2a2pA8 GLN 65 HB3 -0.00 0.08 0.06 -0.04 2.02 2.11 2a2pA8 GLN 65 HG2 0.01 0.34 0.03 -0.04 2.40 2.74 2a2pA8 GLN 65 HG3 0.01 -0.08 -0.32 -0.04 2.39 1.96 2a2pA8 GLN 65 HE21 0.00 0.13 0.27 -0.04 6.97 7.33 2a2pA8 GLN 65 HE22 0.01 -0.12 0.05 -0.04 7.69 7.58 2a2pA8 LEU 66 H 0.04 0.24 -0.18 -0.55 8.37 7.92 2a2pA8 LEU 66 HA 0.03 0.09 0.51 -0.75 4.35 4.22 2a2pA8 LEU 66 HB2 -0.05 0.04 0.11 -0.04 1.64 1.70 2a2pA8 LEU 66 HB3 -0.07 -0.10 0.01 -0.04 1.64 1.45 2a2pA8 LEU 66 HG 0.01 0.24 0.07 -0.04 1.64 1.92 2a2pA8 LEU 66 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.78 2a2pA8 LEU 66 HD23 -0.00 -0.03 -0.40 -0.04 0.89 0.42 2a2pA8 TYR 67 H 0.20 0.34 -0.09 -0.55 8.29 8.19 2a2pA8 TYR 67 HA 0.15 0.41 0.75 -0.75 4.56 5.11 2a2pA8 TYR 67 HB2 0.02 -0.01 0.09 -0.04 3.06 3.13 2a2pA8 TYR 67 HB3 0.31 0.01 -0.06 -0.04 2.98 3.20 2a2pA8 TYR 67 HD2 0.16 0.09 -0.17 -0.04 7.15 7.19 2a2pA8 TYR 67 HE2 0.10 -0.04 -0.20 -0.04 6.85 6.68 2a2pA8 HIS 68 H 0.29 0.35 0.24 -0.55 8.41 8.74 2a2pA8 HIS 68 HA 0.05 0.03 0.35 -0.75 4.63 4.31 2a2pA8 HIS 68 HB2 0.08 0.04 0.09 -0.04 3.26 3.44 2a2pA8 HIS 68 HB3 0.06 -0.12 0.07 -0.04 3.20 3.18 2a2pA8 HIS 68 HD2 -0.09 0.26 -0.16 -0.04 6.97 6.93 2a2pA8 HIS 68 HE1 -0.10 -0.05 0.03 -0.04 7.75 7.59 2a2pA8 ASN 69 H -0.66 0.13 0.17 -0.55 8.53 7.63 2a2pA8 ASN 69 HA -0.30 -0.04 0.37 -0.75 4.76 4.04 2a2pA8 ASN 69 HB2 -0.43 0.18 -0.22 -0.04 2.88 2.36 2a2pA8 ASN 69 HB3 -0.29 -0.22 0.41 -0.04 2.79 2.65 2a2pA8 ASN 69 HD21 -0.15 0.26 0.31 -0.04 7.03 7.41 2a2pA8 ASN 69 HD22 -0.08 -0.05 0.09 -0.04 7.74 7.65 2a2pA8 LEU 70 H 0.02 0.27 -0.40 -0.55 8.37 7.71 2a2pA8 LEU 70 HA 0.22 0.42 1.05 -0.75 4.35 5.29 2a2pA8 LEU 70 HB2 0.59 -0.01 -0.21 -0.04 1.64 1.98 2a2pA8 LEU 70 HB3 0.24 0.27 0.15 -0.04 1.64 2.25 2a2pA8 LEU 70 HG 0.02 -0.03 -0.22 -0.04 1.64 1.37 2a2pA8 LEU 70 HD13 0.17 0.01 -0.21 -0.04 0.93 0.87 2a2pA8 LEU 70 HD23 -0.18 -0.04 -0.08 -0.04 0.89 0.54 2a2pA8 VAL 71 H 0.09 0.32 0.21 -0.55 8.24 8.31 2a2pA8 VAL 71 HA 0.01 0.24 0.91 -0.75 4.13 4.54 2a2pA8 VAL 71 HB 0.02 0.06 0.06 -0.04 2.12 2.23 2a2pA8 VAL 71 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2a2pA8 VAL 71 HG23 0.11 -0.02 -0.02 -0.04 0.95 0.98 2a2pA8 MET 72 H -0.03 0.16 0.16 -0.55 8.47 8.21 2a2pA8 MET 72 HA -0.05 0.13 0.87 -0.75 4.52 4.71 2a2pA8 MET 72 HB2 -0.08 -0.01 -0.02 -0.04 2.15 2.00 2a2pA8 MET 72 HB3 -0.11 -0.01 0.02 -0.04 2.03 1.89 2a2pA8 MET 72 HG2 -0.26 0.10 -0.00 -0.04 2.63 2.42 2a2pA8 MET 72 HG3 -0.09 -0.05 0.03 -0.04 2.56 2.41 2a2pA8 MET 72 HE3 -0.06 0.02 -0.06 -0.04 2.10 1.96 2a2pA8 LYS 73 H -0.13 0.39 0.33 -0.55 8.42 8.46 2a2pA8 LYS 73 HA -0.15 0.16 0.84 -0.75 4.32 4.41 2a2pA8 LYS 73 HB2 -0.05 0.11 -0.15 -0.04 1.87 1.73 2a2pA8 LYS 73 HB3 -0.05 -0.12 -0.08 -0.04 1.79 1.50 2a2pA8 LYS 73 HG2 -0.06 0.04 0.08 -0.04 1.46 1.48 2a2pA8 LYS 73 HG3 -0.06 0.02 -0.14 -0.04 1.46 1.24 2a2pA8 LYS 73 HD2 -0.06 0.02 -0.06 -0.04 1.69 1.55 2a2pA8 LYS 73 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.46 2a2pA8 LYS 73 HE2 -0.01 0.03 -0.17 -0.04 2.99 2.79 2a2pA8 LYS 73 HE3 -0.00 -0.07 -0.31 -0.04 2.99 2.57 2a2pA8 HIS 74 H -0.01 0.17 0.05 -0.55 8.41 8.08 2a2pA8 HIS 74 HA 0.00 0.50 0.99 -0.75 4.63 5.37 2a2pA8 HIS 74 HB2 -0.00 -0.01 0.15 -0.04 3.26 3.35 2a2pA8 HIS 74 HB3 -0.00 -0.06 0.04 -0.04 3.20 3.14 2a2pA8 HIS 74 HD2 0.00 0.08 -0.38 -0.04 6.97 6.62 2a2pA8 HIS 74 HE1 0.00 0.01 -0.08 -0.04 7.75 7.63 2a2pA8 LEU 75 H 0.05 0.44 -0.01 -0.55 8.37 8.31 2a2pA8 LEU 75 HA 0.03 0.20 0.65 -0.75 4.35 4.48 2a2pA8 LEU 75 HB2 0.02 -0.09 -0.15 -0.04 1.64 1.38 2a2pA8 LEU 75 HB3 0.01 0.09 -0.19 -0.04 1.64 1.52 2a2pA8 LEU 75 HG -0.00 -0.07 -0.15 -0.04 1.64 1.37 2a2pA8 LEU 75 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 2a2pA8 LEU 75 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.83 2a2pA8 PRO 76 HA 0.01 0.00 0.32 -0.51 4.44 4.26 2a2pA8 PRO 76 HB2 0.01 0.04 0.16 -0.04 2.28 2.44 2a2pA8 PRO 76 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2a2pA8 PRO 76 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 2a2pA8 PRO 76 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 2a2pA8 PRO 76 HD2 0.01 0.09 0.11 -0.04 3.68 3.85 2a2pA8 PRO 76 HD3 0.02 0.21 0.22 -0.04 3.65 4.05 2a2pA8 GLY 77 H 0.02 0.09 0.28 -0.55 8.43 8.27 2a2pA8 GLY 77 HA2 0.01 -0.09 0.37 -0.51 4.01 3.79 2a2pA8 GLY 77 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 2a2pA8 ALA 78 H 0.02 0.09 -0.08 -0.55 8.40 7.88 2a2pA8 ALA 78 HA 0.01 0.26 0.80 -0.75 4.34 4.66 2a2pA8 ALA 78 HB3 0.01 -0.01 -0.27 -0.04 1.41 1.11 2a2pA8 ASP 79 H 0.01 0.18 0.08 -0.55 8.40 8.12 2a2pA8 ASP 79 HA 0.01 0.15 0.87 -0.75 4.63 4.91 2a2pA8 ASP 79 HB2 0.00 0.00 0.03 -0.04 2.71 2.71 2a2pA8 ASP 79 HB3 0.00 0.02 0.07 -0.04 2.70 2.75 2a2pA8 PRO 80 HA 0.02 0.34 0.52 -0.51 4.44 4.81 2a2pA8 PRO 80 HB2 0.02 -0.05 0.00 -0.04 2.28 2.21 2a2pA8 PRO 80 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 2a2pA8 PRO 80 HG2 0.00 -0.11 0.21 -0.04 2.03 2.09 2a2pA8 PRO 80 HG3 0.01 0.03 0.13 -0.04 2.03 2.17 2a2pA8 PRO 80 HD2 0.01 0.08 0.29 -0.04 3.68 4.02 2a2pA8 PRO 80 HD3 0.02 0.12 0.28 -0.04 3.65 4.03 2a2pA8 GLU 81 H 0.01 0.50 0.35 -0.55 8.60 8.92 2a2pA8 GLU 81 HA -0.01 -0.02 0.86 -0.75 4.29 4.36 2a2pA8 GLU 81 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 2a2pA8 GLU 81 HB3 -0.00 0.04 -0.20 -0.04 1.99 1.78 2a2pA8 GLU 81 HG2 -0.01 -0.14 -0.12 -0.04 2.34 2.02 2a2pA8 GLU 81 HG3 -0.00 -0.01 -0.90 -0.04 2.34 1.39 2a2pA8 LEU 82 H -0.02 0.42 0.27 -0.55 8.37 8.49 2a2pA8 LEU 82 HA 0.04 0.08 0.52 -0.75 4.35 4.24 2a2pA8 LEU 82 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 2a2pA8 LEU 82 HB3 -0.04 -0.02 0.11 -0.04 1.64 1.64 2a2pA8 LEU 82 HG 0.01 -0.01 -0.20 -0.04 1.64 1.39 2a2pA8 LEU 82 HD13 0.07 0.01 -0.19 -0.04 0.93 0.78 2a2pA8 LEU 82 HD23 -0.14 0.01 -0.09 -0.04 0.89 0.63 2a2pA8 VAL 83 H 0.06 0.29 0.21 -0.55 8.24 8.25 2a2pA8 VAL 83 HA 0.04 0.30 1.14 -0.75 4.13 4.86 2a2pA8 VAL 83 HB 0.08 -0.08 0.34 -0.04 2.12 2.42 2a2pA8 VAL 83 HG13 0.06 0.01 -0.09 -0.04 0.97 0.90 2a2pA8 VAL 83 HG23 0.03 0.01 -0.16 -0.04 0.95 0.79 2a2pA8 LEU 84 H 0.05 0.34 0.12 -0.55 8.37 8.34 2a2pA8 LEU 84 HA 0.15 0.14 0.77 -0.75 4.35 4.66 2a2pA8 LEU 84 HB2 0.07 -0.02 0.27 -0.04 1.64 1.92 2a2pA8 LEU 84 HB3 0.13 0.10 0.13 -0.04 1.64 1.97 2a2pA8 LEU 84 HG 0.02 -0.10 -0.02 -0.04 1.64 1.49 2a2pA8 LEU 84 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2a2pA8 LEU 84 HD23 0.02 0.00 -0.07 -0.04 0.89 0.79 2a2pA8 LEU 85 H 0.14 0.31 0.38 -0.55 8.37 8.65 2a2pA8 LEU 85 HA 0.09 -0.01 0.38 -0.75 4.35 4.05 2a2pA8 LEU 85 HB2 0.09 -0.02 -0.17 -0.04 1.64 1.50 2a2pA8 LEU 85 HB3 0.11 -0.22 -0.42 -0.04 1.64 1.07 2a2pA8 LEU 85 HG 0.12 0.01 -0.24 -0.04 1.64 1.49 2a2pA8 LEU 85 HD13 0.23 -0.00 -0.07 -0.04 0.93 1.05 2a2pA8 LEU 85 HD23 0.21 -0.03 -0.24 -0.04 0.89 0.79 2a2pA8 SER 86 H 0.06 0.05 -0.14 -0.55 8.46 7.88 2a2pA8 SER 86 HA 0.06 0.02 1.02 -0.75 4.49 4.83 2a2pA8 SER 86 HB2 0.06 0.04 -0.22 -0.04 3.95 3.79 2a2pA8 SER 86 HB3 0.05 0.06 0.19 -0.04 3.93 4.19 2a2pA8 ARG 87 H -0.00 0.08 -0.05 -0.55 8.46 7.94 2a2pA8 ARG 87 HA -0.09 0.04 0.33 -0.75 4.34 3.87 2a2pA8 ARG 87 HB2 0.00 0.10 -0.29 -0.04 1.90 1.67 2a2pA8 ARG 87 HB3 -0.02 0.03 0.04 -0.04 1.80 1.81 2a2pA8 ARG 87 HG2 -0.04 -0.05 0.09 -0.04 1.67 1.62 2a2pA8 ARG 87 HG3 -0.01 0.06 0.04 -0.04 1.67 1.72 2a2pA8 ARG 87 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 2a2pA8 ARG 87 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2a2pA8 ASN 88 H -0.14 0.19 0.10 -0.55 8.53 8.13 2a2pA8 ASN 88 HA -0.08 0.03 0.31 -0.75 4.76 4.27 2a2pA8 ASN 88 HB2 0.01 0.24 -0.16 -0.04 2.88 2.93 2a2pA8 ASN 88 HB3 0.03 -0.01 0.13 -0.04 2.79 2.91 2a2pA8 ASN 88 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 2a2pA8 ASN 88 HD22 0.01 0.06 -0.08 -0.04 7.74 7.69 2a2pA8 TYR 89 H -0.18 -0.13 -1.20 -0.55 8.29 6.24 2a2pA8 TYR 89 HA 0.03 -0.04 0.08 -0.75 4.56 3.87 2a2pA8 TYR 89 HB2 0.01 0.36 0.08 -0.04 3.06 3.47 2a2pA8 TYR 89 HB3 0.02 -0.04 0.17 -0.04 2.98 3.09 2a2pA8 TYR 89 HD2 0.01 0.04 -0.16 -0.04 7.15 7.00 2a2pA8 TYR 89 HE2 0.00 0.02 -0.09 -0.04 6.85 6.74 2a2pA8 GLN 90 H 0.06 0.42 -0.33 -0.55 8.47 8.07 2a2pA8 GLN 90 HA 0.07 0.17 0.58 -0.75 4.36 4.43 2a2pA8 GLN 90 HB2 0.05 -0.06 0.28 -0.04 2.15 2.38 2a2pA8 GLN 90 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 2a2pA8 GLN 90 HG2 0.04 0.23 -0.04 -0.04 2.40 2.59 2a2pA8 GLN 90 HG3 0.03 0.03 0.08 -0.04 2.39 2.49 2a2pA8 GLN 90 HE21 0.03 0.01 -0.00 -0.04 6.97 6.97 2a2pA8 GLN 90 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.61 2a2pA8 GLU 91 H 0.09 0.52 -0.16 -0.55 8.60 8.51 2a2pA8 GLU 91 HA 0.08 -0.08 0.15 -0.75 4.29 3.69 2a2pA8 GLU 91 HB2 0.05 -0.00 -0.13 -0.04 2.09 1.96 2a2pA8 GLU 91 HB3 0.07 -0.00 0.00 -0.04 1.99 2.02 2a2pA8 GLU 91 HG2 0.05 0.06 0.10 -0.04 2.34 2.51 2a2pA8 GLU 91 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 2a2pA8 LEU 92 H 0.07 0.30 0.30 -0.55 8.37 8.49 2a2pA8 LEU 92 HA 0.04 0.10 0.77 -0.75 4.35 4.51 2a2pA8 LEU 92 HB2 0.07 0.09 0.17 -0.04 1.64 1.92 2a2pA8 LEU 92 HB3 0.06 0.02 0.08 -0.04 1.64 1.76 2a2pA8 LEU 92 HG 0.07 -0.10 -0.00 -0.04 1.64 1.57 2a2pA8 LEU 92 HD13 0.09 0.01 -0.32 -0.04 0.93 0.66 2a2pA8 LEU 92 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 2a2pA8 GLU 93 H 0.05 0.22 0.15 -0.55 8.60 8.47 2a2pA8 GLU 93 HA 0.02 0.10 0.57 -0.75 4.29 4.23 2a2pA8 GLU 93 HB2 0.02 0.28 -0.16 -0.04 2.09 2.19 2a2pA8 GLU 93 HB3 0.02 -0.05 -0.04 -0.04 1.99 1.87 2a2pA8 GLU 93 HG2 -0.02 -0.06 -0.08 -0.04 2.34 2.14 2a2pA8 GLU 93 HG3 -0.01 -0.04 -0.17 -0.04 2.34 2.09 2a2pA8 ARG 94 H 0.00 0.25 0.16 -0.55 8.46 8.31 2a2pA8 ARG 94 HA 0.01 0.35 1.02 -0.75 4.34 4.96 2a2pA8 ARG 94 HB2 0.01 -0.05 0.04 -0.04 1.90 1.85 2a2pA8 ARG 94 HB3 0.00 0.01 -0.05 -0.04 1.80 1.72 2a2pA8 ARG 94 HG2 0.03 0.06 0.03 -0.04 1.67 1.75 2a2pA8 ARG 94 HG3 0.02 -0.07 -0.43 -0.04 1.67 1.15 2a2pA8 ARG 94 HD2 0.01 0.03 -0.10 -0.04 3.22 3.12 2a2pA8 ARG 94 HD3 0.02 -0.01 -0.11 -0.04 3.22 3.08 2a2pA8 ILE 95 H -0.02 0.46 0.24 -0.55 8.25 8.38 2a2pA8 ILE 95 HA -0.03 0.24 0.98 -0.75 4.18 4.62 2a2pA8 ILE 95 HB -0.06 -0.06 0.04 -0.04 1.89 1.77 2a2pA8 ILE 95 HG12 -0.04 0.02 -0.03 -0.04 1.49 1.40 2a2pA8 ILE 95 HG13 -0.03 0.01 -0.62 -0.04 1.21 0.53 2a2pA8 ILE 95 HG23 -0.06 0.03 -0.08 -0.04 0.93 0.77 2a2pA8 ILE 95 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.67 2a2pA8 PRO 96 HA -0.03 0.16 0.65 -0.51 4.44 4.71 2a2pA8 PRO 96 HB2 -0.03 -0.09 0.04 -0.04 2.28 2.16 2a2pA8 PRO 96 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 2a2pA8 PRO 96 HG2 -0.03 0.02 0.11 -0.04 2.03 2.10 2a2pA8 PRO 96 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 2a2pA8 PRO 96 HD2 -0.04 0.09 0.24 -0.04 3.68 3.93 2a2pA8 PRO 96 HD3 -0.03 0.24 0.24 -0.04 3.65 4.06 2a2pA8 LEU 97 H -0.03 0.54 0.36 -0.55 8.37 8.69 2a2pA8 LEU 97 HA -0.10 0.15 0.78 -0.75 4.35 4.41 2a2pA8 LEU 97 HB2 -0.04 0.02 -0.08 -0.04 1.64 1.51 2a2pA8 LEU 97 HB3 -0.16 -0.01 0.03 -0.04 1.64 1.46 2a2pA8 LEU 97 HG -0.03 0.04 -0.02 -0.04 1.64 1.59 2a2pA8 LEU 97 HD13 0.04 0.01 -0.21 -0.04 0.93 0.73 2a2pA8 LEU 97 HD23 -0.14 0.00 -0.09 -0.04 0.89 0.62 2a2pA8 SER 98 H -0.03 0.15 0.09 -0.55 8.46 8.12 2a2pA8 SER 98 HA -0.02 0.03 0.40 -0.75 4.49 4.14 2a2pA8 SER 98 HB2 -0.01 0.01 0.18 -0.04 3.95 4.09 2a2pA8 SER 98 HB3 -0.02 -0.01 0.10 -0.04 3.93 3.96 2a2pA8 GLN 99 H -0.05 -0.04 -0.86 -0.55 8.47 6.98 2a2pA8 GLN 99 HA -0.04 0.13 0.64 -0.75 4.36 4.34 2a2pA8 GLN 99 HB2 -0.06 -0.05 0.08 -0.04 2.15 2.08 2a2pA8 GLN 99 HB3 -0.04 0.01 -0.00 -0.04 2.02 1.94 2a2pA8 GLN 99 HG2 -0.03 0.01 -0.12 -0.04 2.40 2.22 2a2pA8 GLN 99 HG3 -0.04 -0.04 -0.10 -0.04 2.39 2.16 2a2pA8 GLN 99 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.87 2a2pA8 GLN 99 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 2a2pA8 MET 100 H -0.08 0.05 0.02 -0.55 8.47 7.92 2a2pA8 MET 100 HA -0.07 0.05 0.44 -0.75 4.52 4.19 2a2pA8 MET 100 HB2 -0.14 0.03 -0.01 -0.04 2.15 1.99 2a2pA8 MET 100 HB3 -0.11 -0.11 0.06 -0.04 2.03 1.83 2a2pA8 MET 100 HG2 -0.09 0.01 0.00 -0.04 2.63 2.52 2a2pA8 MET 100 HG3 -0.10 0.03 0.08 -0.04 2.56 2.53 2a2pA8 MET 100 HE3 -0.10 0.01 -0.02 -0.04 2.10 1.95 2a2pA8 THR 101 H -0.07 0.07 0.20 -0.55 8.28 7.93 2a2pA8 THR 101 HA -0.04 0.24 0.79 -0.75 4.39 4.62 2a2pA8 THR 101 HB -0.03 0.18 0.10 -0.04 4.32 4.52 2a2pA8 THR 101 HG23 -0.04 -0.04 0.09 -0.04 1.22 1.18 2a2pA8 ARG 102 H -0.01 0.13 0.08 -0.55 8.46 8.10 2a2pA8 ARG 102 HA -0.03 0.11 0.25 -0.75 4.34 3.91 2a2pA8 ARG 102 HB2 0.06 0.18 0.12 -0.04 1.90 2.23 2a2pA8 ARG 102 HB3 0.03 -0.04 0.11 -0.04 1.80 1.86 2a2pA8 ARG 102 HG2 0.10 0.04 -0.24 -0.04 1.67 1.52 2a2pA8 ARG 102 HG3 0.19 -0.02 0.04 -0.04 1.67 1.84 2a2pA8 ARG 102 HD2 0.09 0.03 -0.06 -0.04 3.22 3.23 2a2pA8 ARG 102 HD3 0.07 0.03 0.03 -0.04 3.22 3.32 2a2pA8 ASP 103 H -0.01 0.01 -0.39 -0.55 8.40 7.47 2a2pA8 ASP 103 HA 0.01 0.15 0.40 -0.75 4.63 4.43 2a2pA8 ASP 103 HB2 -0.02 -0.09 0.07 -0.04 2.71 2.63 2a2pA8 ASP 103 HB3 -0.01 0.09 -0.04 -0.04 2.70 2.70 2a2pA8 GLU 104 H -0.06 0.05 -0.07 -0.55 8.60 7.98 2a2pA8 GLU 104 HA -0.06 0.13 0.46 -0.75 4.29 4.06 2a2pA8 GLU 104 HB2 -0.09 -0.13 0.21 -0.04 2.09 2.03 2a2pA8 GLU 104 HB3 -0.10 0.07 0.04 -0.04 1.99 1.96 2a2pA8 GLU 104 HG2 -0.05 -0.08 0.09 -0.04 2.34 2.26 2a2pA8 GLU 104 HG3 -0.07 0.03 0.08 -0.04 2.34 2.34 2a2pA8 ILE 105 H -0.17 0.71 -0.14 -0.55 8.25 8.10 2a2pA8 ILE 105 HA -0.28 0.04 0.34 -0.75 4.18 3.53 2a2pA8 ILE 105 HB -0.60 0.06 -0.09 -0.04 1.89 1.22 2a2pA8 ILE 105 HG12 -0.26 -0.03 -0.10 -0.04 1.49 1.06 2a2pA8 ILE 105 HG13 -0.21 0.09 -0.39 -0.04 1.21 0.66 2a2pA8 ILE 105 HG23 -1.02 -0.00 -0.10 -0.04 0.93 -0.24 2a2pA8 ILE 105 HD13 -0.23 0.08 -0.22 -0.04 0.88 0.47 2a2pA8 ASN 106 H -0.13 0.34 -0.47 -0.55 8.53 7.72 2a2pA8 ASN 106 HA -0.06 0.04 0.39 -0.75 4.76 4.37 2a2pA8 ASN 106 HB2 0.04 0.13 0.16 -0.04 2.88 3.17 2a2pA8 ASN 106 HB3 0.15 -0.01 -0.03 -0.04 2.79 2.86 2a2pA8 ASN 106 HD21 0.11 -0.04 -0.08 -0.04 7.03 6.98 2a2pA8 ASN 106 HD22 0.23 -0.12 -0.04 -0.04 7.74 7.76 2a2pA8 ALA 107 H -0.05 0.26 -0.36 -0.55 8.40 7.70 2a2pA8 ALA 107 HA 0.03 0.05 0.37 -0.75 4.34 4.04 2a2pA8 ALA 107 HB3 -0.02 0.07 0.12 -0.04 1.41 1.54 2a2pA8 LEU 108 H -0.08 0.34 -0.21 -0.55 8.37 7.87 2a2pA8 LEU 108 HA 0.01 0.07 0.39 -0.75 4.35 4.06 2a2pA8 LEU 108 HB2 -0.08 -0.02 0.06 -0.04 1.64 1.57 2a2pA8 LEU 108 HB3 -0.15 0.12 0.12 -0.04 1.64 1.69 2a2pA8 LEU 108 HG -0.10 0.03 -0.33 -0.04 1.64 1.20 2a2pA8 LEU 108 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.79 2a2pA8 LEU 108 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.66 2a2pA8 VAL 109 H -0.14 0.39 -0.13 -0.55 8.24 7.81 2a2pA8 VAL 109 HA -0.25 -0.00 0.32 -0.75 4.13 3.44 2a2pA8 VAL 109 HB -0.07 0.10 -0.06 -0.04 2.12 2.04 2a2pA8 VAL 109 HG13 -0.62 -0.02 -0.04 -0.04 0.97 0.24 2a2pA8 VAL 109 HG23 -0.23 -0.02 0.08 -0.04 0.95 0.74 2a2pA8 GLN 110 H 0.10 0.46 -0.37 -0.55 8.47 8.11 2a2pA8 GLN 110 HA 0.24 0.13 0.38 -0.75 4.36 4.35 2a2pA8 GLN 110 HB2 0.11 0.11 0.08 -0.04 2.15 2.42 2a2pA8 GLN 110 HB3 0.12 -0.04 -0.01 -0.04 2.02 2.05 2a2pA8 GLN 110 HG2 0.17 -0.01 -0.05 -0.04 2.40 2.47 2a2pA8 GLN 110 HG3 0.24 0.14 0.03 -0.04 2.39 2.76 2a2pA8 GLN 110 HE21 0.22 -0.01 -0.10 -0.04 6.97 7.03 2a2pA8 GLN 110 HE22 0.09 -0.08 -0.11 -0.04 7.69 7.55 2a2pA8 GLU 111 H 0.11 0.31 -0.27 -0.55 8.60 8.21 2a2pA8 GLU 111 HA 0.17 -0.01 0.38 -0.75 4.29 4.08 2a2pA8 GLU 111 HB2 0.11 0.06 0.14 -0.04 2.09 2.37 2a2pA8 GLU 111 HB3 0.13 0.08 0.17 -0.04 1.99 2.33 2a2pA8 GLU 111 HG2 0.27 -0.02 -0.09 -0.04 2.34 2.45 2a2pA8 GLU 111 HG3 0.19 0.00 0.07 -0.04 2.34 2.56 2a2pA8 LEU 112 H 0.20 0.40 -0.32 -0.55 8.37 8.10 2a2pA8 LEU 112 HA 0.63 -0.01 0.45 -0.75 4.35 4.67 2a2pA8 LEU 112 HB2 0.31 -0.02 0.16 -0.04 1.64 2.05 2a2pA8 LEU 112 HB3 0.41 -0.01 -0.02 -0.04 1.64 1.99 2a2pA8 LEU 112 HG 0.06 0.29 -0.09 -0.04 1.64 1.86 2a2pA8 LEU 112 HD13 -0.10 -0.03 -0.09 -0.04 0.93 0.67 2a2pA8 LEU 112 HD23 0.16 -0.03 -0.10 -0.04 0.89 0.88 2a2pA8 GLY 113 H 0.37 0.26 0.09 -0.55 8.43 8.60 2a2pA8 GLY 113 HA2 0.28 0.06 0.26 -0.51 4.01 4.10 2a2pA8 GLY 113 HA3 0.26 0.16 0.65 -0.51 4.01 4.56 2a2pA8 PHE 114 H 0.69 0.03 0.17 -0.55 8.34 8.68 2a2pA8 PHE 114 HA 0.28 0.06 0.29 -0.75 4.62 4.50 2a2pA8 PHE 114 HB2 0.33 -0.00 -0.04 -0.04 3.15 3.40 2a2pA8 PHE 114 HB3 0.51 0.06 -0.07 -0.04 3.06 3.52 2a2pA8 PHE 114 HD2 0.23 -0.03 -0.08 -0.04 7.28 7.36 2a2pA8 PHE 114 HE2 0.12 0.02 -0.18 -0.04 7.38 7.30 2a2pA8 PHE 114 HZ 0.09 -0.11 -0.34 -0.04 7.32 6.93 2a2pA8 TYR 115 H 0.35 0.14 0.15 -0.55 8.29 8.38 2a2pA8 TYR 115 HA -0.09 0.19 0.84 -0.75 4.56 4.74 2a2pA8 TYR 115 HB2 0.02 0.09 0.06 -0.04 3.06 3.18 2a2pA8 TYR 115 HB3 0.01 -0.04 0.09 -0.04 2.98 3.00 2a2pA8 TYR 115 HD2 -0.39 0.02 -0.13 -0.04 7.15 6.61 2a2pA8 TYR 115 HE2 -0.19 -0.04 -0.08 -0.04 6.85 6.50 2a2pA8 ARG 116 H -1.18 0.19 0.14 -0.55 8.46 7.06 2a2pA8 ARG 116 HA -0.57 0.23 0.78 -0.75 4.34 4.03 2a2pA8 ARG 116 HB2 -0.92 0.01 -0.20 -0.04 1.90 0.75 2a2pA8 ARG 116 HB3 -0.48 -0.04 0.05 -0.04 1.80 1.29 2a2pA8 ARG 116 HG2 -0.30 0.07 -0.24 -0.04 1.67 1.15 2a2pA8 ARG 116 HG3 -0.52 0.00 -0.04 -0.04 1.67 1.07 2a2pA8 ARG 116 HD2 -0.07 -0.05 -0.06 -0.04 3.22 3.00 2a2pA8 ARG 116 HD3 -0.16 -0.02 -0.08 -0.04 3.22 2.92 2a2pA8 LYS 117 H -0.18 0.28 0.08 -0.55 8.42 8.04 2a2pA8 LYS 117 HA -0.11 0.18 0.91 -0.75 4.32 4.55 2a2pA8 LYS 117 HB2 0.04 -0.18 0.14 -0.04 1.87 1.82 2a2pA8 LYS 117 HB3 0.19 0.10 0.06 -0.04 1.79 2.10 2a2pA8 LYS 117 HG2 0.28 -0.04 -0.11 -0.04 1.46 1.56 2a2pA8 LYS 117 HG3 0.03 0.05 0.15 -0.04 1.46 1.64 2a2pA8 LYS 117 HD2 0.05 0.09 -0.06 -0.04 1.69 1.73 2a2pA8 LYS 117 HD3 0.09 0.20 -0.02 -0.04 1.68 1.90 2a2pA8 LYS 117 HE2 0.08 0.02 0.03 -0.04 2.99 3.08 2a2pA8 LYS 117 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 2a2pA8 SER 118 H -0.01 0.13 0.20 -0.55 8.46 8.24 2a2pA8 SER 118 HA -0.03 0.19 0.78 -0.75 4.49 4.67 2a2pA8 SER 118 HB2 -0.03 0.02 0.06 -0.04 3.95 3.96 2a2pA8 SER 118 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 2a2pA8 ALA 119 H 0.01 0.12 0.13 -0.55 8.40 8.11 2a2pA8 ALA 119 HA 0.00 0.22 0.55 -0.75 4.34 4.36 2a2pA8 ALA 119 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 2a2pA8 PRO 120 HA 0.02 0.24 0.37 -0.51 4.44 4.56 2a2pA8 PRO 120 HB2 0.01 -0.02 -0.00 -0.04 2.28 2.23 2a2pA8 PRO 120 HB3 0.01 0.11 0.09 -0.04 2.02 2.20 2a2pA8 PRO 120 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2a2pA8 PRO 120 HG3 0.01 0.12 0.03 -0.04 2.03 2.15 2a2pA8 PRO 120 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 2a2pA8 PRO 120 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 2a2pA8 GLU 121 H 0.01 0.01 -0.23 -0.55 8.60 7.84 2a2pA8 GLU 121 HA 0.00 0.12 0.45 -0.75 4.29 4.11 2a2pA8 GLU 121 HB2 0.00 0.01 0.02 -0.04 2.09 2.08 2a2pA8 GLU 121 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 2a2pA8 GLU 121 HG2 0.00 -0.11 -0.02 -0.04 2.34 2.17 2a2pA8 GLU 121 HG3 0.00 0.04 -0.24 -0.04 2.34 2.10 2a2pA8 ALA 122 H 0.01 -0.03 -0.39 -0.55 8.40 7.44 2a2pA8 ALA 122 HA 0.01 -0.10 0.38 -0.75 4.34 3.88 2a2pA8 ALA 122 HB3 0.03 0.01 0.17 -0.04 1.41 1.58 2a2pA8 GLN 123 H -0.01 -0.05 0.18 -0.55 8.47 8.05 2a2pA8 GLN 123 HA -0.05 0.22 0.56 -0.75 4.36 4.33 2a2pA8 GLN 123 HB2 -0.07 -0.04 0.15 -0.04 2.15 2.16 2a2pA8 GLN 123 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 2a2pA8 GLN 123 HG2 -0.02 -0.08 0.03 -0.04 2.40 2.29 2a2pA8 GLN 123 HG3 -0.04 0.01 -0.30 -0.04 2.39 2.02 2a2pA8 GLN 123 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.79 2a2pA8 GLN 123 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.59 2a2pA8 VAL 124 H -0.15 0.18 0.12 -0.55 8.24 7.83 2a2pA8 VAL 124 HA -0.45 0.19 0.87 -0.75 4.13 3.99 2a2pA8 VAL 124 HB -0.39 0.00 0.00 -0.04 2.12 1.69 2a2pA8 VAL 124 HG13 -1.16 0.05 -0.17 -0.04 0.97 -0.35 2a2pA8 VAL 124 HG23 -0.40 0.01 -0.21 -0.04 0.95 0.31 2a2pA8 PRO 125 HA -0.02 0.09 0.37 -0.51 4.44 4.37 2a2pA8 PRO 125 HB2 0.15 -0.16 0.04 -0.04 2.28 2.27 2a2pA8 PRO 125 HB3 0.06 0.05 0.14 -0.04 2.02 2.23 2a2pA8 PRO 125 HG2 0.17 0.06 0.08 -0.04 2.03 2.30 2a2pA8 PRO 125 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 2a2pA8 PRO 125 HD2 -0.30 0.12 0.16 -0.04 3.68 3.62 2a2pA8 PRO 125 HD3 -0.06 0.22 0.14 -0.04 3.65 3.90 2a2pA8 PRO 126 HA 0.05 0.14 0.41 -0.51 4.44 4.53 2a2pA8 PRO 126 HB2 0.04 0.04 0.00 -0.04 2.28 2.33 2a2pA8 PRO 126 HB3 0.07 0.06 0.13 -0.04 2.02 2.24 2a2pA8 PRO 126 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 2a2pA8 PRO 126 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 2a2pA8 PRO 126 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 2a2pA8 PRO 126 HD3 -0.00 0.14 0.23 -0.04 3.65 3.98 2a2pA8 GLU 127 H 0.05 0.04 -0.36 -0.55 8.60 7.78 2a2pA8 GLU 127 HA -0.04 0.12 0.43 -0.75 4.29 4.05 2a2pA8 GLU 127 HB2 -0.04 0.03 0.00 -0.04 2.09 2.04 2a2pA8 GLU 127 HB3 -0.14 0.06 0.05 -0.04 1.99 1.91 2a2pA8 GLU 127 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 2a2pA8 GLU 127 HG3 0.07 -0.09 0.04 -0.04 2.34 2.32 2a2pA8 TYR 128 H 0.18 0.10 -0.21 -0.55 8.29 7.80 2a2pA8 TYR 128 HA 0.05 0.22 0.68 -0.75 4.56 4.76 2a2pA8 TYR 128 HB2 -0.17 -0.01 0.03 -0.04 3.06 2.86 2a2pA8 TYR 128 HB3 0.01 0.03 0.14 -0.04 2.98 3.12 2a2pA8 TYR 128 HD2 0.14 0.02 -0.01 -0.04 7.15 7.26 2a2pA8 TYR 128 HE2 0.11 0.03 -0.02 -0.04 6.85 6.93 2a2pA8 LEU 129 H 0.10 0.18 -0.79 -0.55 8.37 7.32 2a2pA8 LEU 129 HA -0.23 0.05 0.34 -0.75 4.35 3.76 2a2pA8 LEU 129 HB2 0.11 0.13 0.16 -0.04 1.64 2.01 2a2pA8 LEU 129 HB3 -0.28 -0.02 -0.05 -0.04 1.64 1.25 2a2pA8 LEU 129 HG -0.10 0.15 -0.17 -0.04 1.64 1.47 2a2pA8 LEU 129 HD13 -0.05 -0.03 0.03 -0.04 0.93 0.85 2a2pA8 LEU 129 HD23 -0.26 -0.01 0.09 -0.04 0.89 0.67 2a2pA8 TRP 130 H 0.35 0.12 -0.40 -0.55 7.97 7.49 2a2pA8 TRP 130 HA -0.04 0.13 0.83 -0.75 4.62 4.79 2a2pA8 TRP 130 HB2 -0.05 0.24 -0.13 -0.04 3.23 3.25 2a2pA8 TRP 130 HB3 -0.03 -0.07 0.04 -0.04 3.23 3.13 2a2pA8 TRP 130 HD1 -0.07 0.05 -0.05 -0.04 7.22 7.11 2a2pA8 TRP 130 HE1 -0.04 -0.03 -0.00 -0.04 10.20 10.08 2a2pA8 TRP 130 HE3 -0.02 0.03 -0.02 -0.04 7.59 7.54 2a2pA8 TRP 130 HZ2 -0.03 -0.04 -0.00 -0.04 7.44 7.33 2a2pA8 TRP 130 HZ3 -0.02 -0.04 -0.01 -0.04 7.13 7.02 2a2pA8 TRP 130 HH2 -0.02 -0.05 -0.00 -0.04 7.19 7.07 2a2pA8 ALA 131 H 0.11 -0.02 -0.46 -0.55 8.40 7.48 2a2pA8 ALA 131 HA 0.13 0.03 -0.07 -0.75 4.34 3.66 2a2pA8 ALA 131 HB3 0.25 0.01 0.03 -0.04 1.41 1.66 2a2pA8 PRO 132 HA 0.17 0.22 0.05 -0.51 4.44 4.37 2a2pA8 PRO 132 HB2 0.14 0.10 -0.21 -0.04 2.28 2.27 2a2pA8 PRO 132 HB3 0.29 -0.13 -0.30 -0.04 2.02 1.84 2a2pA8 PRO 132 HG2 -0.17 -0.04 -0.28 -0.04 2.03 1.50 2a2pA8 PRO 132 HG3 -0.69 -0.07 -0.16 -0.04 2.03 1.07 2a2pA8 PRO 132 HD2 -0.07 0.32 0.17 -0.04 3.68 4.07 2a2pA8 PRO 132 HD3 -0.26 0.08 0.33 -0.04 3.65 3.77 2a2pA8 ALA 133 H 0.09 0.33 -0.07 -0.55 8.40 8.20 2a2pA8 ALA 133 HA 0.04 -0.04 0.50 -0.75 4.34 4.09 2a2pA8 ALA 133 HB3 0.10 0.04 0.09 -0.04 1.41 1.59 2a2pA8 LYS 134 H -0.02 0.05 0.20 -0.55 8.42 8.08 2a2pA8 LYS 134 HA -0.07 0.06 0.35 -0.75 4.32 3.91 2a2pA8 LYS 134 HB2 -0.09 -0.06 0.12 -0.04 1.87 1.79 2a2pA8 LYS 134 HB3 -0.11 0.03 0.11 -0.04 1.79 1.78 2a2pA8 LYS 134 HG2 -0.06 0.06 0.16 -0.04 1.46 1.58 2a2pA8 LYS 134 HG3 -0.09 -0.08 0.08 -0.04 1.46 1.33 2a2pA8 LYS 134 HD2 -0.10 -0.07 0.06 -0.04 1.69 1.55 2a2pA8 LYS 134 HD3 -0.08 0.05 0.01 -0.04 1.68 1.62 2a2pA8 LYS 134 HE2 -0.02 0.15 0.08 -0.04 2.99 3.16 2a2pA8 LYS 134 HE3 -0.07 -0.07 0.06 -0.04 2.99 2.86 2a2pA8 PRO 135 HA -0.73 0.03 0.36 -0.51 4.44 3.59 2a2pA8 PRO 135 HB2 -0.24 0.02 -0.01 -0.04 2.28 2.01 2a2pA8 PRO 135 HB3 -0.39 -0.02 0.13 -0.04 2.02 1.70 2a2pA8 PRO 135 HG2 -0.14 -0.10 0.12 -0.04 2.03 1.87 2a2pA8 PRO 135 HG3 -0.11 0.18 0.22 -0.04 2.03 2.28 2a2pA8 PRO 135 HD2 -0.15 0.02 0.21 -0.04 3.68 3.72 2a2pA8 PRO 135 HD3 -0.13 0.18 0.26 -0.04 3.65 3.92 2a2pA8 PRO 136 HA -0.27 0.06 0.31 -0.51 4.44 4.03 2a2pA8 PRO 136 HB2 -0.24 0.02 -0.02 -0.04 2.28 2.00 2a2pA8 PRO 136 HB3 -0.25 -0.04 0.14 -0.04 2.02 1.83 2a2pA8 PRO 136 HG2 -0.49 0.01 0.04 -0.04 2.03 1.54 2a2pA8 PRO 136 HG3 -0.73 0.05 0.07 -0.04 2.03 1.38 2a2pA8 PRO 136 HD2 -0.60 0.08 0.11 -0.04 3.68 3.24 2a2pA8 PRO 136 HD3 -1.45 0.15 0.18 -0.04 3.65 2.49 2a2pA8 GLU 137 H -0.14 0.03 0.04 -0.55 8.60 7.98 2a2pA8 GLU 137 HA -0.10 0.14 0.36 -0.75 4.29 3.94 2a2pA8 GLU 137 HB2 -0.08 0.05 0.13 -0.04 2.09 2.15 2a2pA8 GLU 137 HB3 -0.06 -0.16 0.22 -0.04 1.99 1.95 2a2pA8 GLU 137 HG2 -0.07 0.05 0.04 -0.04 2.34 2.32 2a2pA8 GLU 137 HG3 -0.08 -0.01 0.07 -0.04 2.34 2.28 2a2pA8 GLU 138 H -0.06 0.08 0.08 -0.55 8.60 8.15 2a2pA8 GLU 138 HA -0.06 0.00 0.37 -0.75 4.29 3.85 2a2pA8 GLU 138 HB2 -0.04 0.00 0.17 -0.04 2.09 2.18 2a2pA8 GLU 138 HB3 -0.03 0.02 0.01 -0.04 1.99 1.95 2a2pA8 GLU 138 HG2 -0.04 0.04 0.04 -0.04 2.34 2.33 2a2pA8 GLU 138 HG3 -0.04 -0.05 0.11 -0.04 2.34 2.32 2a2pA8 ALA 139 H -0.07 -0.01 0.31 -0.55 8.40 8.09 2a2pA8 ALA 139 HA -0.04 0.13 0.68 -0.75 4.34 4.35 2a2pA8 ALA 139 HB3 -0.11 0.02 -0.14 -0.04 1.41 1.14 2a2pA8 SER 140 H -0.05 -0.07 0.12 -0.55 8.46 7.91 2a2pA8 SER 140 HA -0.02 0.19 0.85 -0.75 4.49 4.76 2a2pA8 SER 140 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.00 2a2pA8 SER 140 HB3 -0.06 0.09 0.06 -0.04 3.93 3.98 2a2pA8 GLU 141 H 0.02 0.40 -0.22 -0.55 8.60 8.25 2a2pA8 GLU 141 HA 0.01 0.08 0.66 -0.75 4.29 4.28 2a2pA8 GLU 141 HB2 -0.02 0.03 -0.30 -0.04 2.09 1.75 2a2pA8 GLU 141 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.90 2a2pA8 GLU 141 HG2 -0.04 -0.01 -0.05 -0.04 2.34 2.21 2a2pA8 GLU 141 HG3 -0.03 -0.01 -0.09 -0.04 2.34 2.17 2a2pA8 HIS 142 H 0.06 0.13 -0.00 -0.55 8.41 8.06 2a2pA8 HIS 142 HA -0.01 0.14 0.57 -0.75 4.63 4.57 2a2pA8 HIS 142 HB2 -0.01 0.08 -0.30 -0.04 3.26 3.00 2a2pA8 HIS 142 HB3 -0.00 -0.06 0.03 -0.04 3.20 3.12 2a2pA8 HIS 142 HD2 0.00 -0.03 -0.19 -0.04 6.97 6.70 2a2pA8 HIS 142 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 2a2pA8 ASP 143 H 0.12 0.12 0.13 -0.55 8.40 8.22 2a2pA8 ASP 143 HA 0.08 0.15 0.82 -0.75 4.63 4.93 2a2pA8 ASP 143 HB2 0.07 0.02 0.07 -0.04 2.71 2.83 2a2pA8 ASP 143 HB3 0.04 0.01 0.17 -0.04 2.70 2.88 2a2pA8 ASP 144 H 0.01 0.30 0.24 -0.55 8.40 8.41 2a2pA8 ASP 144 HA -0.00 0.19 0.74 -0.75 4.63 4.80 2a2pA8 ASP 144 HB2 -0.12 0.02 -0.04 -0.04 2.71 2.53 2a2pA8 ASP 144 HB3 -0.11 -0.10 -0.00 -0.04 2.70 2.45 2a2pA8 LEU 145 H 0.03 0.22 0.07 -0.55 8.37 8.15 2a2pA8 LEU 145 HA 0.05 0.22 0.71 -0.75 4.35 4.57 2a2pA8 LEU 145 HB2 0.09 -0.01 0.22 -0.04 1.64 1.89 2a2pA8 LEU 145 HB3 0.07 0.01 0.17 -0.04 1.64 1.86 2a2pA8 LEU 145 HG 0.06 0.04 0.03 -0.04 1.64 1.74 2a2pA8 LEU 145 HD13 0.05 0.03 -0.04 -0.04 0.93 0.91 2a2pA8 LEU 145 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 2a2pA8 GLU 146 H 0.03 0.46 -0.15 -0.55 8.60 8.40 2a2pA8 GLU 146 HA 0.13 0.07 0.24 -0.75 4.29 3.98 2a2pA8 GLU 146 HB2 0.07 0.06 0.11 -0.04 2.09 2.28 2a2pA8 GLU 146 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 2a2pA8 GLU 146 HG2 0.10 -0.10 -0.59 -0.04 2.34 1.71 2a2pA8 GLU 146 HG3 0.13 0.05 -0.01 -0.04 2.34 2.47 2a2pA8 HIS 147 H -0.07 -0.01 -0.36 -0.55 8.41 7.42 2a2pA8 HIS 147 HA 0.07 -0.03 0.20 -0.75 4.63 4.11 2a2pA8 HIS 147 HB2 0.05 0.22 -0.11 -0.04 3.26 3.39 2a2pA8 HIS 147 HB3 0.06 0.02 0.16 -0.04 3.20 3.40 2a2pA8 HIS 147 HD2 0.01 -0.08 -0.31 -0.04 6.97 6.54 2a2pA8 HIS 147 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 2a2pA8 HIS 148 H 0.15 0.12 -0.54 -0.55 8.41 7.59 2a2pA8 HIS 148 HA 0.10 -0.10 0.37 -0.75 4.63 4.25 2a2pA8 HIS 148 HB2 0.05 -0.11 -0.08 -0.04 3.26 3.08 2a2pA8 HIS 148 HB3 0.07 0.22 0.04 -0.04 3.20 3.48 2a2pA8 HIS 148 HD2 0.02 -0.05 -0.02 -0.04 6.97 6.88 2a2pA8 HIS 148 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.65 2a2pA8 HIS 149 H -0.02 -0.04 0.07 -0.55 8.41 7.88 2a2pA8 HIS 149 HA -0.02 0.25 0.88 -0.75 4.63 5.00 2a2pA8 HIS 149 HB2 0.04 0.18 -0.17 -0.04 3.26 3.27 2a2pA8 HIS 149 HB3 0.06 -0.18 0.06 -0.04 3.20 3.09 2a2pA8 HIS 149 HD2 0.02 0.07 0.01 -0.04 6.97 7.03 2a2pA8 HIS 149 HE1 -0.05 -0.06 -0.10 -0.04 7.75 7.50 2a2pA8 HIS 150 H 0.16 0.02 0.11 -0.55 8.41 8.16 2a2pA8 HIS 150 HA -0.01 -0.02 0.41 -0.75 4.63 4.26 2a2pA8 HIS 150 HB2 -0.17 -0.07 -0.07 -0.04 3.26 2.91 2a2pA8 HIS 150 HB3 -0.19 0.26 0.08 -0.04 3.20 3.30 2a2pA8 HIS 150 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.85 2a2pA8 HIS 150 HE1 -0.05 -0.03 -0.08 -0.04 7.75 7.55 2a2pA8 HIS 151 H -0.14 0.15 0.12 -0.55 8.41 7.99 2a2pA8 HIS 151 HA -0.15 0.20 0.92 -0.75 4.63 4.85 2a2pA8 HIS 151 HB2 0.07 -0.00 -0.00 -0.04 3.26 3.29 2a2pA8 HIS 151 HB3 0.21 0.04 -0.15 -0.04 3.20 3.27 2a2pA8 HIS 151 HD2 0.17 -0.11 0.02 -0.04 6.97 7.01 2a2pA8 HIS 151 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 2a2pA8 HIS 152 H 0.00 0.15 0.04 -0.55 8.41 8.06 2a2pA8 HIS 152 HA -0.07 0.06 0.19 -0.75 4.63 4.05 2a2pA8 HIS 152 HB2 -0.00 -0.02 -0.10 -0.04 3.26 3.10 2a2pA8 HIS 152 HB3 -0.18 0.20 -0.07 -0.04 3.20 3.10 2a2pA8 HIS 152 HD2 -0.09 0.02 0.05 -0.04 6.97 6.90 2a2pA8 HIS 152 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70