============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 12 0.900 3.581 -22.063 7.762 -99.200 -91.000 TRP 32 1.040 -7.283 -19.185 -3.938 -99.200 -91.000 TRP6 32 1.020 -7.481 -17.292 -2.475 -99.200 -91.000 TYR 33 0.840 -16.644 -21.164 -8.145 -99.200 -91.000 TYR 34 0.840 -14.967 -26.619 -5.208 -99.200 -91.000 TYR 35 0.840 -11.793 -19.189 0.806 -99.200 -91.000 PHE 42 1.000 -23.826 -16.099 -4.618 -99.200 -91.000 PHE 44 1.000 -19.635 -8.878 -3.681 -99.200 -91.000 TRP 48 1.040 -13.949 -3.391 -13.429 -99.200 -91.000 TRP6 48 1.020 -15.193 -4.426 -15.197 -99.200 -91.000 TYR 79 0.840 -12.135 -14.951 -15.489 -99.200 -91.000 TYR 93 0.840 -21.378 -5.165 -19.718 -99.200 -91.000 TRP 116 1.040 -8.690 -12.753 -5.827 -99.200 -91.000 TRP6 116 1.020 -7.658 -14.746 -6.680 -99.200 -91.000 TYR 118 0.840 -4.692 -8.157 2.270 -99.200 -91.000 TRP 119 1.040 -3.430 -16.146 -4.470 -99.200 -91.000 TRP6 119 1.020 -1.652 -17.701 -4.050 -99.200 -91.000 TYR 124 0.840 -3.280 -14.245 -11.214 -99.200 -91.000 PHE 126 1.000 -2.775 -21.792 -6.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p0pA3 MET 1 HA -0.03 -0.11 0.23 -0.75 4.52 3.87 2p0pA3 MET 1 HB2 -0.02 0.03 0.06 -0.04 2.15 2.18 2p0pA3 MET 1 HB3 -0.02 0.05 0.03 -0.04 2.03 2.04 2p0pA3 MET 1 HG2 -0.03 -0.35 -0.04 -0.04 2.63 2.17 2p0pA3 MET 1 HG3 -0.02 0.00 0.04 -0.04 2.56 2.54 2p0pA3 MET 1 HE3 -0.03 -0.02 -0.06 -0.04 2.10 1.95 2p0pA3 ALA 2 H -0.04 0.03 0.12 -0.55 8.40 7.96 2p0pA3 ALA 2 HA -0.04 0.20 0.53 -0.75 4.34 4.28 2p0pA3 ALA 2 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.31 2p0pA3 SER 3 H -0.04 -0.07 -0.14 -0.55 8.46 7.67 2p0pA3 SER 3 HA -0.04 0.00 0.21 -0.75 4.49 3.91 2p0pA3 SER 3 HB2 -0.03 0.19 0.15 -0.04 3.95 4.22 2p0pA3 SER 3 HB3 -0.03 -0.04 0.15 -0.04 3.93 3.97 2p0pA3 VAL 4 H -0.05 -0.22 -0.22 -0.55 8.24 7.21 2p0pA3 VAL 4 HA -0.10 0.17 0.64 -0.75 4.13 4.08 2p0pA3 VAL 4 HB -0.03 -0.05 0.07 -0.04 2.12 2.06 2p0pA3 VAL 4 HG13 -0.10 0.03 -0.16 -0.04 0.97 0.70 2p0pA3 VAL 4 HG23 -0.03 0.06 -0.25 -0.04 0.95 0.69 2p0pA3 GLU 5 H -0.04 -0.19 0.05 -0.55 8.60 7.88 2p0pA3 GLU 5 HA -0.01 0.17 0.64 -0.75 4.29 4.34 2p0pA3 GLU 5 HB2 -0.02 -0.07 0.20 -0.04 2.09 2.15 2p0pA3 GLU 5 HB3 -0.03 0.12 0.13 -0.04 1.99 2.16 2p0pA3 GLU 5 HG2 -0.03 0.06 -0.15 -0.04 2.34 2.18 2p0pA3 GLU 5 HG3 -0.02 0.08 0.03 -0.04 2.34 2.39 2p0pA3 ARG 6 H -0.01 0.15 0.11 -0.55 8.46 8.15 2p0pA3 ARG 6 HA -0.01 0.00 0.29 -0.75 4.34 3.87 2p0pA3 ARG 6 HB2 -0.01 -0.04 -0.07 -0.04 1.90 1.74 2p0pA3 ARG 6 HB3 -0.02 0.13 -0.01 -0.04 1.80 1.86 2p0pA3 ARG 6 HG2 -0.01 0.01 0.12 -0.04 1.67 1.74 2p0pA3 ARG 6 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 2p0pA3 ARG 6 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2p0pA3 ARG 6 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 2p0pA3 ASP 7 H -0.00 0.12 -0.40 -0.55 8.40 7.58 2p0pA3 ASP 7 HA -0.03 0.08 0.50 -0.75 4.63 4.42 2p0pA3 ASP 7 HB2 -0.03 0.19 -0.02 -0.04 2.71 2.81 2p0pA3 ASP 7 HB3 -0.02 0.12 0.02 -0.04 2.70 2.78 2p0pA3 GLU 8 H -0.04 0.26 0.04 -0.55 8.60 8.31 2p0pA3 GLU 8 HA 0.03 0.09 0.46 -0.75 4.29 4.12 2p0pA3 GLU 8 HB2 -0.04 0.04 0.09 -0.04 2.09 2.13 2p0pA3 GLU 8 HB3 -0.01 0.05 0.09 -0.04 1.99 2.08 2p0pA3 GLU 8 HG2 -0.12 -0.03 0.07 -0.04 2.34 2.22 2p0pA3 GLU 8 HG3 -0.40 0.02 -0.14 -0.04 2.34 1.78 2p0pA3 THR 9 H -0.08 0.11 -0.35 -0.55 8.28 7.40 2p0pA3 THR 9 HA -0.12 0.07 0.29 -0.75 4.39 3.87 2p0pA3 THR 9 HB -0.01 0.06 0.01 -0.04 4.32 4.33 2p0pA3 THR 9 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.18 2p0pA3 ARG 10 H 0.04 0.29 -0.29 -0.55 8.46 7.95 2p0pA3 ARG 10 HA 0.10 0.05 0.36 -0.75 4.34 4.09 2p0pA3 ARG 10 HB2 0.14 0.05 0.08 -0.04 1.90 2.13 2p0pA3 ARG 10 HB3 0.20 0.01 0.04 -0.04 1.80 2.01 2p0pA3 ARG 10 HG2 0.04 0.02 0.09 -0.04 1.67 1.78 2p0pA3 ARG 10 HG3 0.08 0.15 0.06 -0.04 1.67 1.91 2p0pA3 ARG 10 HD2 0.11 0.05 0.00 -0.04 3.22 3.34 2p0pA3 ARG 10 HD3 0.09 -0.07 -0.05 -0.04 3.22 3.15 2p0pA3 GLU 11 H 0.13 0.20 -0.18 -0.55 8.60 8.20 2p0pA3 GLU 11 HA 0.20 0.05 0.39 -0.75 4.29 4.17 2p0pA3 GLU 11 HB2 0.20 0.06 0.16 -0.04 2.09 2.46 2p0pA3 GLU 11 HB3 0.17 0.02 0.02 -0.04 1.99 2.16 2p0pA3 GLU 11 HG2 0.23 0.02 0.02 -0.04 2.34 2.56 2p0pA3 GLU 11 HG3 0.17 -0.02 0.03 -0.04 2.34 2.47 2p0pA3 HIS 12 H 0.28 0.49 -0.14 -0.55 8.41 8.48 2p0pA3 HIS 12 HA 0.02 0.06 0.44 -0.75 4.63 4.39 2p0pA3 HIS 12 HB2 0.01 0.04 0.13 -0.04 3.26 3.40 2p0pA3 HIS 12 HB3 0.00 0.00 -0.02 -0.04 3.20 3.14 2p0pA3 HIS 12 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.93 2p0pA3 HIS 12 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2p0pA3 ARG 13 H 0.10 0.66 -0.04 -0.55 8.46 8.64 2p0pA3 ARG 13 HA -0.01 0.04 0.32 -0.75 4.34 3.94 2p0pA3 ARG 13 HB2 0.01 0.06 0.11 -0.04 1.90 2.03 2p0pA3 ARG 13 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 2p0pA3 ARG 13 HG2 0.03 0.11 0.05 -0.04 1.67 1.82 2p0pA3 ARG 13 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.59 2p0pA3 ARG 13 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2p0pA3 ARG 13 HD3 0.04 -0.05 -0.12 -0.04 3.22 3.05 2p0pA3 ILE 14 H 0.01 0.63 -0.05 -0.55 8.25 8.29 2p0pA3 ILE 14 HA -0.28 -0.02 0.43 -0.75 4.18 3.55 2p0pA3 ILE 14 HB -0.05 0.07 0.12 -0.04 1.89 1.99 2p0pA3 ILE 14 HG12 -0.34 -0.07 -0.08 -0.04 1.49 0.96 2p0pA3 ILE 14 HG13 -0.63 -0.01 0.03 -0.04 1.21 0.55 2p0pA3 ILE 14 HG23 0.08 0.02 0.05 -0.04 0.93 1.04 2p0pA3 ILE 14 HD13 -0.52 0.01 -0.05 -0.04 0.88 0.27 2p0pA3 GLU 15 H -0.01 0.45 -0.24 -0.55 8.60 8.26 2p0pA3 GLU 15 HA -0.03 -0.01 0.19 -0.75 4.29 3.68 2p0pA3 GLU 15 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 2p0pA3 GLU 15 HB3 -0.02 0.13 0.17 -0.04 1.99 2.23 2p0pA3 GLU 15 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 2p0pA3 GLU 15 HG3 -0.03 0.01 -0.18 -0.04 2.34 2.09 2p0pA3 THR 16 H -0.05 0.49 -0.17 -0.55 8.28 8.00 2p0pA3 THR 16 HA -0.06 0.10 0.48 -0.75 4.39 4.16 2p0pA3 THR 16 HB -0.04 -0.04 0.11 -0.04 4.32 4.31 2p0pA3 THR 16 HG23 -0.05 -0.01 0.00 -0.04 1.22 1.13 2p0pA3 GLU 17 H -0.14 0.33 -0.18 -0.55 8.60 8.06 2p0pA3 GLU 17 HA -0.12 0.16 0.89 -0.75 4.29 4.47 2p0pA3 GLU 17 HB2 -0.22 0.06 0.05 -0.04 2.09 1.93 2p0pA3 GLU 17 HB3 -0.18 -0.04 0.01 -0.04 1.99 1.74 2p0pA3 GLU 17 HG2 -0.08 0.08 -0.25 -0.04 2.34 2.05 2p0pA3 GLU 17 HG3 -0.08 0.02 -0.15 -0.04 2.34 2.08 2p0pA3 ILE 18 H -0.30 0.44 0.27 -0.55 8.25 8.10 2p0pA3 ILE 18 HA -0.48 0.15 0.50 -0.75 4.18 3.59 2p0pA3 ILE 18 HB -0.67 0.05 0.18 -0.04 1.89 1.41 2p0pA3 ILE 18 HG12 -1.42 0.03 -0.07 -0.04 1.49 -0.01 2p0pA3 ILE 18 HG13 -0.62 -0.02 -0.07 -0.04 1.21 0.46 2p0pA3 ILE 18 HG23 -1.24 -0.00 -0.12 -0.04 0.93 -0.48 2p0pA3 ILE 18 HD13 -0.84 -0.01 -0.04 -0.04 0.88 -0.06 2p0pA3 ILE 19 H -0.22 0.42 0.09 -0.55 8.25 7.98 2p0pA3 ILE 19 HA -0.13 0.12 0.76 -0.75 4.18 4.17 2p0pA3 ILE 19 HB -0.18 -0.05 0.06 -0.04 1.89 1.67 2p0pA3 ILE 19 HG12 -0.13 0.19 -0.19 -0.04 1.49 1.32 2p0pA3 ILE 19 HG13 -0.06 0.10 -0.17 -0.04 1.21 1.03 2p0pA3 ILE 19 HG23 -0.25 0.01 -0.20 -0.04 0.93 0.44 2p0pA3 ILE 19 HD13 0.09 -0.03 -0.17 -0.04 0.88 0.73 2p0pA3 VAL 20 H -0.11 0.11 -0.24 -0.55 8.24 7.45 2p0pA3 VAL 20 HA -0.05 0.19 0.37 -0.75 4.13 3.89 2p0pA3 VAL 20 HB -0.07 -0.01 -0.18 -0.04 2.12 1.81 2p0pA3 VAL 20 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 2p0pA3 VAL 20 HG23 -0.04 0.00 0.04 -0.04 0.95 0.92 2p0pA3 ASP 21 H -0.04 0.07 -0.36 -0.55 8.40 7.53 2p0pA3 ASP 21 HA -0.02 0.10 0.38 -0.75 4.63 4.34 2p0pA3 ASP 21 HB2 -0.01 0.01 0.00 -0.04 2.71 2.67 2p0pA3 ASP 21 HB3 0.02 0.01 -0.06 -0.04 2.70 2.63 2p0pA3 ALA 22 H -0.04 0.58 -0.52 -0.55 8.40 7.87 2p0pA3 ALA 22 HA -0.02 0.06 0.78 -0.75 4.34 4.41 2p0pA3 ALA 22 HB3 -0.06 -0.02 -0.25 -0.04 1.41 1.04 2p0pA3 GLU 23 H -0.03 0.01 0.17 -0.55 8.60 8.20 2p0pA3 GLU 23 HA -0.02 0.25 0.77 -0.75 4.29 4.55 2p0pA3 GLU 23 HB2 -0.01 -0.04 0.00 -0.04 2.09 2.00 2p0pA3 GLU 23 HB3 0.00 0.00 0.09 -0.04 1.99 2.05 2p0pA3 GLU 23 HG2 -0.01 0.13 -0.18 -0.04 2.34 2.24 2p0pA3 GLU 23 HG3 -0.01 -0.02 -0.45 -0.04 2.34 1.82 2p0pA3 ASP 24 H -0.05 0.03 0.19 -0.55 8.40 8.03 2p0pA3 ASP 24 HA 0.02 0.26 0.84 -0.75 4.63 4.99 2p0pA3 ASP 24 HB2 0.01 0.15 -0.04 -0.04 2.71 2.78 2p0pA3 ASP 24 HB3 -0.01 -0.10 0.11 -0.04 2.70 2.67 2p0pA3 LYS 25 H 0.06 0.26 0.16 -0.55 8.42 8.34 2p0pA3 LYS 25 HA -0.04 0.07 0.27 -0.75 4.32 3.86 2p0pA3 LYS 25 HB2 0.28 0.14 0.12 -0.04 1.87 2.36 2p0pA3 LYS 25 HB3 0.23 0.07 0.15 -0.04 1.79 2.20 2p0pA3 LYS 25 HG2 0.08 -0.13 0.15 -0.04 1.46 1.52 2p0pA3 LYS 25 HG3 0.09 0.07 -0.00 -0.04 1.46 1.57 2p0pA3 LYS 25 HD2 0.10 0.10 0.06 -0.04 1.69 1.91 2p0pA3 LYS 25 HD3 0.09 0.02 0.08 -0.04 1.68 1.83 2p0pA3 LYS 25 HE2 0.05 -0.05 0.05 -0.04 2.99 3.00 2p0pA3 LYS 25 HE3 0.06 0.01 0.03 -0.04 2.99 3.04 2p0pA3 GLU 26 H 0.02 0.04 -0.21 -0.55 8.60 7.90 2p0pA3 GLU 26 HA 0.04 0.41 0.56 -0.75 4.29 4.55 2p0pA3 GLU 26 HB2 0.01 -0.09 0.12 -0.04 2.09 2.09 2p0pA3 GLU 26 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 2p0pA3 GLU 26 HG2 0.04 0.15 0.08 -0.04 2.34 2.56 2p0pA3 GLU 26 HG3 0.04 -0.07 0.07 -0.04 2.34 2.34 2p0pA3 GLU 27 H -0.03 0.10 -0.10 -0.55 8.60 8.02 2p0pA3 GLU 27 HA -0.03 0.10 0.43 -0.75 4.29 4.04 2p0pA3 GLU 27 HB2 -0.05 -0.12 0.21 -0.04 2.09 2.10 2p0pA3 GLU 27 HB3 -0.01 0.09 0.10 -0.04 1.99 2.12 2p0pA3 GLU 27 HG2 -0.01 -0.07 0.09 -0.04 2.34 2.30 2p0pA3 GLU 27 HG3 -0.01 0.02 0.09 -0.04 2.34 2.40 2p0pA3 ARG 28 H -0.17 0.56 -0.16 -0.55 8.46 8.14 2p0pA3 ARG 28 HA -0.20 0.06 0.46 -0.75 4.34 3.91 2p0pA3 ARG 28 HB2 -1.02 0.04 -0.07 -0.04 1.90 0.81 2p0pA3 ARG 28 HB3 -1.25 -0.01 -0.07 -0.04 1.80 0.43 2p0pA3 ARG 28 HG2 -0.26 0.07 -0.18 -0.04 1.67 1.26 2p0pA3 ARG 28 HG3 -0.24 -0.08 -0.30 -0.04 1.67 1.00 2p0pA3 ARG 28 HD2 -0.20 -0.06 -0.34 -0.04 3.22 2.58 2p0pA3 ARG 28 HD3 -0.39 -0.03 -0.17 -0.04 3.22 2.59 2p0pA3 ALA 29 H -0.03 0.44 -0.27 -0.55 8.40 7.99 2p0pA3 ALA 29 HA 0.33 -0.04 0.46 -0.75 4.34 4.33 2p0pA3 ALA 29 HB3 0.14 0.08 -0.00 -0.04 1.41 1.58 2p0pA3 MET 30 H -0.06 0.35 -0.25 -0.55 8.47 7.96 2p0pA3 MET 30 HA -0.30 0.02 0.52 -0.75 4.52 4.00 2p0pA3 MET 30 HB2 -0.16 0.11 0.18 -0.04 2.15 2.24 2p0pA3 MET 30 HB3 -0.75 -0.05 0.04 -0.04 2.03 1.23 2p0pA3 MET 30 HG2 -0.13 0.20 0.06 -0.04 2.63 2.71 2p0pA3 MET 30 HG3 -0.12 -0.06 -0.00 -0.04 2.56 2.33 2p0pA3 MET 30 HE3 -0.23 -0.02 -0.31 -0.04 2.10 1.50 2p0pA3 GLY 31 H -0.06 0.49 -0.12 -0.55 8.43 8.19 2p0pA3 GLY 31 HA2 0.14 -0.03 0.45 -0.51 4.01 4.06 2p0pA3 GLY 31 HA3 -0.02 0.10 0.41 -0.51 4.01 4.00 2p0pA3 TRP 32 H 0.25 0.50 -0.13 -0.55 7.97 8.04 2p0pA3 TRP 32 HA 0.32 -0.02 0.40 -0.75 4.62 4.57 2p0pA3 TRP 32 HB2 0.07 0.16 0.17 -0.04 3.23 3.59 2p0pA3 TRP 32 HB3 -0.03 -0.07 -0.03 -0.04 3.23 3.07 2p0pA3 TRP 32 HD1 0.24 0.15 -0.09 -0.04 7.22 7.47 2p0pA3 TRP 32 HE1 -0.66 -0.03 -0.08 -0.04 10.20 9.39 2p0pA3 TRP 32 HE3 0.24 -0.02 0.00 -0.04 7.59 7.77 2p0pA3 TRP 32 HZ2 -0.76 -0.02 -0.03 -0.04 7.44 6.60 2p0pA3 TRP 32 HZ3 0.44 0.03 -0.04 -0.04 7.13 7.52 2p0pA3 TRP 32 HH2 0.25 0.06 -0.26 -0.04 7.19 7.20 2p0pA3 TYR 33 H 0.21 0.65 -0.13 -0.55 8.29 8.47 2p0pA3 TYR 33 HA -0.08 -0.08 0.33 -0.75 4.56 3.97 2p0pA3 TYR 33 HB2 -0.12 0.11 0.14 -0.04 3.06 3.14 2p0pA3 TYR 33 HB3 -0.32 0.09 0.21 -0.04 2.98 2.92 2p0pA3 TYR 33 HD2 -0.07 0.04 -0.14 -0.04 7.15 6.94 2p0pA3 TYR 33 HE2 -0.01 0.10 -0.06 -0.04 6.85 6.84 2p0pA3 TYR 34 H 0.04 0.76 -0.09 -0.55 8.29 8.45 2p0pA3 TYR 34 HA 0.18 -0.03 0.32 -0.75 4.56 4.27 2p0pA3 TYR 34 HB2 0.11 0.12 0.20 -0.04 3.06 3.46 2p0pA3 TYR 34 HB3 0.09 -0.05 0.04 -0.04 2.98 3.02 2p0pA3 TYR 34 HD2 0.14 -0.02 -0.04 -0.04 7.15 7.19 2p0pA3 TYR 34 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.72 2p0pA3 TYR 35 H 0.32 0.53 0.02 -0.55 8.29 8.61 2p0pA3 TYR 35 HA 0.04 0.05 0.41 -0.75 4.56 4.31 2p0pA3 TYR 35 HB2 -0.02 -0.04 0.09 -0.04 3.06 3.05 2p0pA3 TYR 35 HB3 -0.02 0.11 0.16 -0.04 2.98 3.19 2p0pA3 TYR 35 HD2 -0.08 0.11 0.04 -0.04 7.15 7.18 2p0pA3 TYR 35 HE2 -0.24 -0.06 -0.01 -0.04 6.85 6.50 2p0pA3 LEU 36 H -0.45 0.62 -0.11 -0.55 8.37 7.89 2p0pA3 LEU 36 HA -0.66 -0.02 0.42 -0.75 4.35 3.34 2p0pA3 LEU 36 HB2 -0.35 0.02 0.09 -0.04 1.64 1.36 2p0pA3 LEU 36 HB3 -0.30 0.09 0.14 -0.04 1.64 1.53 2p0pA3 LEU 36 HG -0.26 -0.02 -0.21 -0.04 1.64 1.11 2p0pA3 LEU 36 HD13 -0.15 -0.02 -0.05 -0.04 0.93 0.68 2p0pA3 LEU 36 HD23 -0.30 -0.01 -0.06 -0.04 0.89 0.47 2p0pA3 ASP 37 H -0.30 0.77 0.04 -0.55 8.40 8.36 2p0pA3 ASP 37 HA -0.18 -0.08 0.40 -0.75 4.63 4.01 2p0pA3 ASP 37 HB2 -0.74 -0.04 0.17 -0.04 2.71 2.05 2p0pA3 ASP 37 HB3 -0.15 0.13 0.17 -0.04 2.70 2.80 2p0pA3 ASP 38 H -0.02 0.46 -0.21 -0.55 8.40 8.07 2p0pA3 ASP 38 HA 0.06 0.02 0.45 -0.75 4.63 4.39 2p0pA3 ASP 38 HB2 0.06 -0.01 0.13 -0.04 2.71 2.86 2p0pA3 ASP 38 HB3 0.04 0.10 0.14 -0.04 2.70 2.94 2p0pA3 THR 39 H -0.08 0.32 -0.40 -0.55 8.28 7.57 2p0pA3 THR 39 HA -0.02 0.03 0.57 -0.75 4.39 4.21 2p0pA3 THR 39 HB -0.15 0.05 0.18 -0.04 4.32 4.36 2p0pA3 THR 39 HG23 -0.02 -0.07 -0.14 -0.04 1.22 0.95 2p0pA3 LEU 40 H -0.05 0.59 0.09 -0.55 8.37 8.46 2p0pA3 LEU 40 HA -0.14 -0.14 0.37 -0.75 4.35 3.69 2p0pA3 LEU 40 HB2 0.18 0.14 0.15 -0.04 1.64 2.06 2p0pA3 LEU 40 HB3 0.16 -0.12 -0.03 -0.04 1.64 1.61 2p0pA3 LEU 40 HG -0.13 0.21 0.01 -0.04 1.64 1.69 2p0pA3 LEU 40 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 2p0pA3 LEU 40 HD23 -0.32 -0.03 -0.03 -0.04 0.89 0.48 2p0pA3 GLU 41 H -0.13 -0.02 0.17 -0.55 8.60 8.08 2p0pA3 GLU 41 HA -0.11 0.19 0.46 -0.75 4.29 4.08 2p0pA3 GLU 41 HB2 -0.05 0.05 0.20 -0.04 2.09 2.26 2p0pA3 GLU 41 HB3 -0.07 -0.06 0.18 -0.04 1.99 1.99 2p0pA3 GLU 41 HG2 -0.14 -0.11 0.03 -0.04 2.34 2.08 2p0pA3 GLU 41 HG3 0.04 0.18 -0.08 -0.04 2.34 2.44 2p0pA3 PHE 42 H 0.22 0.11 -0.93 -0.55 8.34 7.20 2p0pA3 PHE 42 HA 0.29 -0.15 -0.10 -0.75 4.62 3.90 2p0pA3 PHE 42 HB2 0.09 0.11 -0.24 -0.04 3.15 3.08 2p0pA3 PHE 42 HB3 0.18 -0.15 -0.08 -0.04 3.06 2.97 2p0pA3 PHE 42 HD2 0.00 0.14 -0.06 -0.04 7.28 7.33 2p0pA3 PHE 42 HE2 -0.01 0.08 0.04 -0.04 7.38 7.44 2p0pA3 PHE 42 HZ 0.00 -0.05 0.01 -0.04 7.32 7.25 2p0pA3 PRO 43 HA 0.21 0.16 0.40 -0.51 4.44 4.70 2p0pA3 PRO 43 HB2 0.06 -0.02 0.00 -0.04 2.28 2.27 2p0pA3 PRO 43 HB3 0.04 -0.05 0.04 -0.04 2.02 2.01 2p0pA3 PRO 43 HG2 0.06 -0.04 0.11 -0.04 2.03 2.12 2p0pA3 PRO 43 HG3 0.13 0.09 0.16 -0.04 2.03 2.37 2p0pA3 PRO 43 HD2 0.03 0.04 0.36 -0.04 3.68 4.06 2p0pA3 PRO 43 HD3 0.09 0.12 0.28 -0.04 3.65 4.11 2p0pA3 PHE 44 H -0.07 0.60 0.28 -0.55 8.34 8.59 2p0pA3 PHE 44 HA 0.02 0.19 0.54 -0.75 4.62 4.61 2p0pA3 PHE 44 HB2 0.02 -0.01 0.17 -0.04 3.15 3.29 2p0pA3 PHE 44 HB3 0.03 0.07 -0.18 -0.04 3.06 2.94 2p0pA3 PHE 44 HD2 0.05 0.09 -0.07 -0.04 7.28 7.30 2p0pA3 PHE 44 HE2 -0.02 -0.02 -0.13 -0.04 7.38 7.17 2p0pA3 PHE 44 HZ -0.05 0.00 -0.13 -0.04 7.32 7.09 2p0pA3 MET 45 H 0.29 0.30 0.24 -0.55 8.47 8.76 2p0pA3 MET 45 HA -0.12 0.06 1.09 -0.75 4.52 4.80 2p0pA3 MET 45 HB2 0.01 0.14 0.26 -0.04 2.15 2.52 2p0pA3 MET 45 HB3 0.03 -0.02 -0.07 -0.04 2.03 1.93 2p0pA3 MET 45 HG2 0.07 0.03 -0.04 -0.04 2.63 2.65 2p0pA3 MET 45 HG3 0.08 -0.02 -0.21 -0.04 2.56 2.37 2p0pA3 MET 45 HE3 0.04 -0.01 -0.03 -0.04 2.10 2.06 2p0pA3 GLY 46 H -0.00 0.74 0.42 -0.55 8.43 9.03 2p0pA3 GLY 46 HA2 0.09 0.04 0.69 -0.51 4.01 4.32 2p0pA3 GLY 46 HA3 0.05 0.02 0.29 -0.51 4.01 3.86 2p0pA3 LYS 47 H 0.08 0.71 0.30 -0.55 8.42 8.95 2p0pA3 LYS 47 HA 0.10 0.21 0.87 -0.75 4.32 4.75 2p0pA3 LYS 47 HB2 0.06 -0.01 -0.05 -0.04 1.87 1.84 2p0pA3 LYS 47 HB3 0.08 -0.01 0.07 -0.04 1.79 1.89 2p0pA3 LYS 47 HG2 0.05 0.01 -0.16 -0.04 1.46 1.33 2p0pA3 LYS 47 HG3 0.08 0.04 -0.32 -0.04 1.46 1.22 2p0pA3 LYS 47 HD2 0.04 0.02 -0.54 -0.04 1.69 1.18 2p0pA3 LYS 47 HD3 0.06 0.00 -0.34 -0.04 1.68 1.36 2p0pA3 LYS 47 HE2 0.04 -0.02 -0.11 -0.04 2.99 2.86 2p0pA3 LYS 47 HE3 0.04 0.02 -0.11 -0.04 2.99 2.89 2p0pA3 TRP 48 H 0.25 0.77 0.21 -0.55 7.97 8.65 2p0pA3 TRP 48 HA 0.00 0.17 0.84 -0.75 4.62 4.87 2p0pA3 TRP 48 HB2 -0.01 -0.04 0.01 -0.04 3.23 3.14 2p0pA3 TRP 48 HB3 -0.01 -0.05 0.20 -0.04 3.23 3.32 2p0pA3 TRP 48 HD1 -0.01 0.29 -0.15 -0.04 7.22 7.31 2p0pA3 TRP 48 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.11 2p0pA3 TRP 48 HE3 -0.02 -0.03 -0.14 -0.04 7.59 7.35 2p0pA3 TRP 48 HZ2 -0.01 -0.00 0.03 -0.04 7.44 7.42 2p0pA3 TRP 48 HZ3 -0.06 -0.03 -0.15 -0.04 7.13 6.85 2p0pA3 TRP 48 HH2 -0.03 0.09 0.03 -0.04 7.19 7.24 2p0pA3 LYS 49 H 0.29 0.49 0.21 -0.55 8.42 8.86 2p0pA3 LYS 49 HA 0.08 0.10 0.60 -0.75 4.32 4.35 2p0pA3 LYS 49 HB2 0.12 0.08 0.07 -0.04 1.87 2.10 2p0pA3 LYS 49 HB3 0.07 -0.01 0.09 -0.04 1.79 1.89 2p0pA3 LYS 49 HG2 0.10 0.05 -0.07 -0.04 1.46 1.49 2p0pA3 LYS 49 HG3 0.06 0.01 -0.07 -0.04 1.46 1.42 2p0pA3 LYS 49 HD2 0.04 0.02 -0.09 -0.04 1.69 1.62 2p0pA3 LYS 49 HD3 0.07 -0.04 -0.20 -0.04 1.68 1.46 2p0pA3 LYS 49 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 2p0pA3 LYS 49 HE3 0.06 -0.03 -0.08 -0.04 2.99 2.91 2p0pA3 LYS 50 H -0.09 0.46 -0.22 -0.55 8.42 8.02 2p0pA3 LYS 50 HA -0.02 -0.04 0.30 -0.75 4.32 3.81 2p0pA3 LYS 50 HB2 -1.30 -0.06 0.02 -0.04 1.87 0.48 2p0pA3 LYS 50 HB3 -0.43 -0.03 0.06 -0.04 1.79 1.36 2p0pA3 LYS 50 HG2 -0.27 0.10 -0.34 -0.04 1.46 0.90 2p0pA3 LYS 50 HG3 -0.34 -0.00 -0.03 -0.04 1.46 1.05 2p0pA3 LYS 50 HD2 -0.55 -0.04 -0.07 -0.04 1.69 0.98 2p0pA3 LYS 50 HD3 -0.40 0.00 -0.06 -0.04 1.68 1.18 2p0pA3 LYS 50 HE2 -1.23 0.00 -0.02 -0.04 2.99 1.70 2p0pA3 LYS 50 HE3 -2.33 -0.03 -0.04 -0.04 2.99 0.55 2p0pA3 LYS 51 H 0.03 0.05 0.25 -0.55 8.42 8.20 2p0pA3 LYS 51 HA -0.02 0.18 0.77 -0.75 4.32 4.50 2p0pA3 LYS 51 HB2 0.02 -0.15 0.17 -0.04 1.87 1.87 2p0pA3 LYS 51 HB3 -0.00 0.19 0.08 -0.04 1.79 2.02 2p0pA3 LYS 51 HG2 0.01 0.10 0.06 -0.04 1.46 1.59 2p0pA3 LYS 51 HG3 0.04 0.01 0.13 -0.04 1.46 1.60 2p0pA3 LYS 51 HD2 0.02 -0.09 0.04 -0.04 1.69 1.62 2p0pA3 LYS 51 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2p0pA3 LYS 51 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 2p0pA3 LYS 51 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 2p0pA3 SER 52 H -0.04 0.65 0.14 -0.55 8.46 8.66 2p0pA3 SER 52 HA -0.08 -0.01 0.39 -0.75 4.49 4.04 2p0pA3 SER 52 HB2 -0.03 -0.01 -0.11 -0.04 3.95 3.76 2p0pA3 SER 52 HB3 -0.04 -0.04 -0.04 -0.04 3.93 3.77 2p0pA3 ARG 53 H -0.05 0.06 0.08 -0.55 8.46 8.00 2p0pA3 ARG 53 HA -0.02 0.01 0.23 -0.75 4.34 3.80 2p0pA3 ARG 53 HB2 -0.03 0.00 0.09 -0.04 1.90 1.92 2p0pA3 ARG 53 HB3 -0.02 0.02 0.01 -0.04 1.80 1.77 2p0pA3 ARG 53 HG2 -0.03 0.01 0.03 -0.04 1.67 1.64 2p0pA3 ARG 53 HG3 -0.05 0.03 0.07 -0.04 1.67 1.67 2p0pA3 ARG 53 HD2 -0.04 -0.06 0.09 -0.04 3.22 3.17 2p0pA3 ARG 53 HD3 -0.04 0.02 0.03 -0.04 3.22 3.18 2p0pA3 LYS 54 H -0.01 0.11 0.15 -0.55 8.42 8.12 2p0pA3 LYS 54 HA -0.00 0.02 0.33 -0.75 4.32 3.91 2p0pA3 LYS 54 HB2 -0.01 0.06 -0.09 -0.04 1.87 1.79 2p0pA3 LYS 54 HB3 -0.00 -0.00 0.18 -0.04 1.79 1.92 2p0pA3 LYS 54 HG2 0.00 0.03 0.06 -0.04 1.46 1.51 2p0pA3 LYS 54 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.32 2p0pA3 LYS 54 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2p0pA3 LYS 54 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 2p0pA3 LYS 54 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2p0pA3 LYS 54 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2p0pA3 THR 55 H -0.01 0.54 -0.23 -0.55 8.28 8.03 2p0pA3 THR 55 HA -0.01 0.09 0.59 -0.75 4.39 4.31 2p0pA3 THR 55 HB -0.01 0.20 -0.30 -0.04 4.32 4.16 2p0pA3 THR 55 HG23 -0.02 -0.05 -0.30 -0.04 1.22 0.80 2p0pA3 SER 56 H -0.01 0.13 0.12 -0.55 8.46 8.15 2p0pA3 SER 56 HA -0.01 0.11 0.32 -0.75 4.49 4.16 2p0pA3 SER 56 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 2p0pA3 SER 56 HB3 -0.01 0.03 0.07 -0.04 3.93 3.99 2p0pA3 THR 57 H -0.01 -0.04 -0.23 -0.55 8.28 7.44 2p0pA3 THR 57 HA -0.01 0.04 0.37 -0.75 4.39 4.04 2p0pA3 THR 57 HB -0.02 -0.03 -0.06 -0.04 4.32 4.16 2p0pA3 THR 57 HG23 -0.02 0.04 -0.00 -0.04 1.22 1.19 2p0pA3 ILE 58 H -0.02 0.16 0.20 -0.55 8.25 8.05 2p0pA3 ILE 58 HA -0.03 0.25 0.83 -0.75 4.18 4.48 2p0pA3 ILE 58 HB -0.00 -0.08 0.01 -0.04 1.89 1.77 2p0pA3 ILE 58 HG12 0.00 0.09 -0.13 -0.04 1.49 1.42 2p0pA3 ILE 58 HG13 -0.00 0.07 -0.30 -0.04 1.21 0.94 2p0pA3 ILE 58 HG23 0.01 -0.02 -0.36 -0.04 0.93 0.52 2p0pA3 ILE 58 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2p0pA3 GLU 59 H -0.07 0.82 0.16 -0.55 8.60 8.97 2p0pA3 GLU 59 HA -0.05 0.09 0.73 -0.75 4.29 4.31 2p0pA3 GLU 59 HB2 -0.15 0.09 0.04 -0.04 2.09 2.03 2p0pA3 GLU 59 HB3 -0.12 -0.03 -0.04 -0.04 1.99 1.76 2p0pA3 GLU 59 HG2 -0.07 0.00 -0.01 -0.04 2.34 2.22 2p0pA3 GLU 59 HG3 -0.06 0.02 -0.30 -0.04 2.34 1.96 2p0pA3 GLU 60 H -0.03 0.19 0.04 -0.55 8.60 8.25 2p0pA3 GLU 60 HA 0.02 0.28 0.82 -0.75 4.29 4.65 2p0pA3 GLU 60 HB2 0.00 -0.01 0.12 -0.04 2.09 2.17 2p0pA3 GLU 60 HB3 0.03 -0.01 -0.05 -0.04 1.99 1.91 2p0pA3 GLU 60 HG2 0.02 0.06 -0.24 -0.04 2.34 2.14 2p0pA3 GLU 60 HG3 -0.00 -0.02 -0.33 -0.04 2.34 1.94 2p0pA3 LYS 61 H 0.03 0.68 0.22 -0.55 8.42 8.80 2p0pA3 LYS 61 HA 0.01 0.14 0.81 -0.75 4.32 4.52 2p0pA3 LYS 61 HB2 -0.11 0.03 -0.06 -0.04 1.87 1.69 2p0pA3 LYS 61 HB3 0.01 -0.00 0.14 -0.04 1.79 1.90 2p0pA3 LYS 61 HG2 0.11 0.01 -0.28 -0.04 1.46 1.26 2p0pA3 LYS 61 HG3 0.01 0.01 -0.03 -0.04 1.46 1.40 2p0pA3 LYS 61 HD2 -0.12 0.01 -0.08 -0.04 1.69 1.46 2p0pA3 LYS 61 HD3 0.04 -0.09 -0.09 -0.04 1.68 1.50 2p0pA3 LYS 61 HE2 -0.20 0.03 -0.07 -0.04 2.99 2.71 2p0pA3 LYS 61 HE3 -0.23 0.01 -0.07 -0.04 2.99 2.66 2p0pA3 THR 62 H 0.04 0.19 0.17 -0.55 8.28 8.13 2p0pA3 THR 62 HA 0.07 0.19 0.79 -0.75 4.39 4.68 2p0pA3 THR 62 HB 0.04 -0.06 0.07 -0.04 4.32 4.33 2p0pA3 THR 62 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 2p0pA3 VAL 63 H 0.06 0.76 0.43 -0.55 8.24 8.94 2p0pA3 VAL 63 HA 0.07 0.07 1.04 -0.75 4.13 4.55 2p0pA3 VAL 63 HB 0.04 0.02 -0.12 -0.04 2.12 2.03 2p0pA3 VAL 63 HG13 0.27 0.01 -0.34 -0.04 0.97 0.87 2p0pA3 VAL 63 HG23 0.04 -0.02 -0.29 -0.04 0.95 0.64 2p0pA3 GLU 64 H 0.00 0.51 0.39 -0.55 8.60 8.97 2p0pA3 GLU 64 HA -0.09 0.21 1.07 -0.75 4.29 4.73 2p0pA3 GLU 64 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.13 2p0pA3 GLU 64 HB3 -0.02 -0.09 0.20 -0.04 1.99 2.04 2p0pA3 GLU 64 HG2 -0.05 -0.02 -0.22 -0.04 2.34 2.01 2p0pA3 GLU 64 HG3 -0.03 0.13 0.01 -0.04 2.34 2.41 2p0pA3 VAL 65 H -0.37 0.70 0.18 -0.55 8.24 8.20 2p0pA3 VAL 65 HA -0.27 0.15 0.87 -0.75 4.13 4.13 2p0pA3 VAL 65 HB -1.87 -0.05 -0.03 -0.04 2.12 0.14 2p0pA3 VAL 65 HG13 -0.35 0.00 -0.14 -0.04 0.97 0.44 2p0pA3 VAL 65 HG23 -0.43 -0.01 -0.31 -0.04 0.95 0.16 2p0pA3 LEU 66 H -0.14 0.52 0.16 -0.55 8.37 8.37 2p0pA3 LEU 66 HA -0.00 0.05 0.38 -0.75 4.35 4.03 2p0pA3 LEU 66 HB2 -0.06 -0.03 -0.11 -0.04 1.64 1.41 2p0pA3 LEU 66 HB3 -0.02 0.04 -0.08 -0.04 1.64 1.54 2p0pA3 LEU 66 HG -0.00 0.04 -0.04 -0.04 1.64 1.60 2p0pA3 LEU 66 HD13 -0.04 -0.04 -0.21 -0.04 0.93 0.60 2p0pA3 LEU 66 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.72 2p0pA3 GLY 67 H -0.14 0.27 0.04 -0.55 8.43 8.06 2p0pA3 GLY 67 HA2 -0.35 0.03 0.27 -0.51 4.01 3.45 2p0pA3 GLY 67 HA3 -0.53 0.19 0.44 -0.51 4.01 3.60 2p0pA3 MET 68 H -0.53 0.18 0.15 -0.55 8.47 7.72 2p0pA3 MET 68 HA -0.17 0.10 0.76 -0.75 4.52 4.46 2p0pA3 MET 68 HB2 -0.32 -0.00 0.11 -0.04 2.15 1.90 2p0pA3 MET 68 HB3 -0.12 0.10 0.12 -0.04 2.03 2.09 2p0pA3 MET 68 HG2 -0.43 -0.04 0.09 -0.04 2.63 2.20 2p0pA3 MET 68 HG3 -0.85 0.05 0.08 -0.04 2.56 1.79 2p0pA3 MET 68 HE3 -0.25 -0.00 0.05 -0.04 2.10 1.86 2p0pA3 ALA 69 H -0.00 0.53 0.12 -0.55 8.40 8.50 2p0pA3 ALA 69 HA -0.04 0.10 0.48 -0.75 4.34 4.13 2p0pA3 ALA 69 HB3 -0.01 -0.03 -0.15 -0.04 1.41 1.18 2p0pA3 PRO 70 HA -0.02 0.11 0.40 -0.51 4.44 4.42 2p0pA3 PRO 70 HB2 -0.08 -0.13 0.03 -0.04 2.28 2.07 2p0pA3 PRO 70 HB3 -0.05 0.06 0.09 -0.04 2.02 2.08 2p0pA3 PRO 70 HG2 -0.06 0.06 0.05 -0.04 2.03 2.05 2p0pA3 PRO 70 HG3 -0.04 0.11 0.07 -0.04 2.03 2.13 2p0pA3 PRO 70 HD2 -0.08 0.06 0.14 -0.04 3.68 3.76 2p0pA3 PRO 70 HD3 -0.05 0.18 0.14 -0.04 3.65 3.88 2p0pA3 ASP 71 H -0.12 0.21 0.16 -0.55 8.40 8.10 2p0pA3 ASP 71 HA -0.57 0.15 0.30 -0.75 4.63 3.75 2p0pA3 ASP 71 HB2 -0.17 -0.05 0.08 -0.04 2.71 2.54 2p0pA3 ASP 71 HB3 -0.33 0.06 -0.01 -0.04 2.70 2.38 2p0pA3 ASP 72 H -0.10 0.06 -0.26 -0.55 8.40 7.54 2p0pA3 ASP 72 HA -0.07 0.11 0.27 -0.75 4.63 4.19 2p0pA3 ASP 72 HB2 -0.05 0.01 0.05 -0.04 2.71 2.67 2p0pA3 ASP 72 HB3 -0.06 -0.03 0.01 -0.04 2.70 2.57 2p0pA3 GLU 73 H -0.09 0.20 -0.34 -0.55 8.60 7.82 2p0pA3 GLU 73 HA -0.11 0.11 0.59 -0.75 4.29 4.13 2p0pA3 GLU 73 HB2 -0.21 0.12 0.04 -0.04 2.09 2.00 2p0pA3 GLU 73 HB3 -0.69 -0.02 -0.01 -0.04 1.99 1.23 2p0pA3 GLU 73 HG2 -0.15 -0.07 -0.02 -0.04 2.34 2.06 2p0pA3 GLU 73 HG3 -0.27 0.00 -0.01 -0.04 2.34 2.03 2p0pA3 CYS 74 H -0.03 0.38 -0.25 -0.55 8.50 8.05 2p0pA3 CYS 74 HA 0.25 0.20 0.48 -0.75 4.58 4.77 2p0pA3 CYS 74 HB2 -0.05 0.05 0.07 -0.04 2.97 2.99 2p0pA3 CYS 74 HB3 0.18 -0.03 0.20 -0.04 2.97 3.28 2p0pA3 LEU 75 H 0.04 0.25 -0.89 -0.55 8.37 7.22 2p0pA3 LEU 75 HA 0.01 0.09 0.55 -0.75 4.35 4.25 2p0pA3 LEU 75 HB2 0.03 0.12 0.03 -0.04 1.64 1.77 2p0pA3 LEU 75 HB3 0.02 -0.11 0.13 -0.04 1.64 1.64 2p0pA3 LEU 75 HG -0.05 0.14 0.01 -0.04 1.64 1.70 2p0pA3 LEU 75 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 2p0pA3 LEU 75 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.76 2p0pA3 LYS 76 H 0.17 0.07 -0.31 -0.55 8.42 7.79 2p0pA3 LYS 76 HA 0.17 0.13 0.77 -0.75 4.32 4.64 2p0pA3 LYS 76 HB2 0.15 -0.00 -0.00 -0.04 1.87 1.98 2p0pA3 LYS 76 HB3 0.12 0.02 -0.13 -0.04 1.79 1.75 2p0pA3 LYS 76 HG2 0.15 -0.01 -0.03 -0.04 1.46 1.53 2p0pA3 LYS 76 HG3 0.33 0.04 0.04 -0.04 1.46 1.83 2p0pA3 LYS 76 HD2 0.20 -0.03 -0.04 -0.04 1.69 1.77 2p0pA3 LYS 76 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.69 2p0pA3 LYS 76 HE2 0.08 -0.04 -0.00 -0.04 2.99 2.99 2p0pA3 LYS 76 HE3 0.06 0.02 0.04 -0.04 2.99 3.06 2p0pA3 ASP 77 H 0.20 0.18 0.13 -0.55 8.40 8.36 2p0pA3 ASP 77 HA 0.26 0.12 0.50 -0.75 4.63 4.75 2p0pA3 ASP 77 HB2 0.12 0.18 -0.16 -0.04 2.71 2.81 2p0pA3 ASP 77 HB3 -0.49 -0.02 -0.12 -0.04 2.70 2.03 2p0pA3 MET 78 H -0.30 0.16 0.06 -0.55 8.47 7.85 2p0pA3 MET 78 HA -0.30 0.20 0.74 -0.75 4.52 4.41 2p0pA3 MET 78 HB2 -1.54 -0.08 0.21 -0.04 2.15 0.70 2p0pA3 MET 78 HB3 -0.82 0.04 0.10 -0.04 2.03 1.31 2p0pA3 MET 78 HG2 -1.94 -0.02 -0.02 -0.04 2.63 0.60 2p0pA3 MET 78 HG3 -2.04 0.03 -0.00 -0.04 2.56 0.50 2p0pA3 MET 78 HE3 -0.06 0.04 -0.14 -0.04 2.10 1.89 2p0pA3 TYR 79 H 0.10 0.37 0.07 -0.55 8.29 8.28 2p0pA3 TYR 79 HA -0.12 0.15 0.77 -0.75 4.56 4.61 2p0pA3 TYR 79 HB2 -0.05 -0.03 -0.01 -0.04 3.06 2.93 2p0pA3 TYR 79 HB3 -0.07 0.02 -0.07 -0.04 2.98 2.83 2p0pA3 TYR 79 HD2 -0.02 0.06 -0.22 -0.04 7.15 6.93 2p0pA3 TYR 79 HE2 0.04 0.06 -0.07 -0.04 6.85 6.84 2p0pA3 VAL 80 H -0.06 0.74 0.36 -0.55 8.24 8.73 2p0pA3 VAL 80 HA -0.10 0.08 0.98 -0.75 4.13 4.34 2p0pA3 VAL 80 HB -0.16 0.12 -0.03 -0.04 2.12 2.01 2p0pA3 VAL 80 HG13 -0.12 -0.01 -0.30 -0.04 0.97 0.49 2p0pA3 VAL 80 HG23 -0.21 -0.03 -0.21 -0.04 0.95 0.45 2p0pA3 GLU 81 H -0.11 0.68 0.15 -0.55 8.60 8.77 2p0pA3 GLU 81 HA -0.05 0.20 0.89 -0.75 4.29 4.58 2p0pA3 GLU 81 HB2 -0.08 -0.04 0.01 -0.04 2.09 1.94 2p0pA3 GLU 81 HB3 -0.05 0.03 0.01 -0.04 1.99 1.94 2p0pA3 GLU 81 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 2p0pA3 GLU 81 HG3 -0.06 0.03 -0.18 -0.04 2.34 2.09 2p0pA3 VAL 82 H -0.02 0.72 0.31 -0.55 8.24 8.70 2p0pA3 VAL 82 HA -0.09 0.22 1.04 -0.75 4.13 4.55 2p0pA3 VAL 82 HB -0.20 0.03 -0.52 -0.04 2.12 1.40 2p0pA3 VAL 82 HG13 -0.08 -0.01 -0.39 -0.04 0.97 0.45 2p0pA3 VAL 82 HG23 -0.06 0.00 -0.28 -0.04 0.95 0.58 2p0pA3 ALA 83 H -0.00 0.74 0.39 -0.55 8.40 8.99 2p0pA3 ALA 83 HA 0.08 0.20 1.07 -0.75 4.34 4.93 2p0pA3 ALA 83 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2p0pA3 ASP 84 H 0.19 0.37 0.11 -0.55 8.40 8.53 2p0pA3 ASP 84 HA 0.15 0.22 0.57 -0.75 4.63 4.81 2p0pA3 ASP 84 HB2 0.28 0.11 0.02 -0.04 2.71 3.08 2p0pA3 ASP 84 HB3 0.23 -0.01 0.17 -0.04 2.70 3.04 2p0pA3 ILE 85 H 0.07 0.52 0.16 -0.55 8.25 8.45 2p0pA3 ILE 85 HA 0.04 0.01 0.54 -0.75 4.18 4.01 2p0pA3 ILE 85 HB 0.03 0.06 0.10 -0.04 1.89 2.03 2p0pA3 ILE 85 HG12 0.04 -0.06 -0.17 -0.04 1.49 1.26 2p0pA3 ILE 85 HG13 0.03 0.05 -0.38 -0.04 1.21 0.87 2p0pA3 ILE 85 HG23 0.02 0.03 0.04 -0.04 0.93 0.98 2p0pA3 ILE 85 HD13 0.02 0.02 -0.19 -0.04 0.88 0.69 2p0pA3 GLY 86 H 0.06 0.11 -0.45 -0.55 8.43 7.60 2p0pA3 GLY 86 HA2 0.03 0.17 0.67 -0.51 4.01 4.37 2p0pA3 GLY 86 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 2p0pA3 GLY 87 H 0.05 0.19 -0.08 -0.55 8.43 8.04 2p0pA3 GLY 87 HA2 0.02 0.19 0.73 -0.51 4.01 4.44 2p0pA3 GLY 87 HA3 0.02 -0.01 0.17 -0.51 4.01 3.68 2p0pA3 LYS 88 H 0.06 0.33 0.31 -0.55 8.42 8.57 2p0pA3 LYS 88 HA 0.05 0.20 0.63 -0.75 4.32 4.45 2p0pA3 LYS 88 HB2 0.10 -0.09 0.07 -0.04 1.87 1.91 2p0pA3 LYS 88 HB3 0.06 0.00 0.05 -0.04 1.79 1.86 2p0pA3 LYS 88 HG2 0.17 -0.09 -0.29 -0.04 1.46 1.21 2p0pA3 LYS 88 HG3 0.30 -0.02 -0.08 -0.04 1.46 1.62 2p0pA3 LYS 88 HD2 0.12 -0.03 0.01 -0.04 1.69 1.75 2p0pA3 LYS 88 HD3 0.07 0.20 0.17 -0.04 1.68 2.08 2p0pA3 LYS 88 HE2 0.18 -0.05 -0.06 -0.04 2.99 3.02 2p0pA3 LYS 88 HE3 0.07 0.01 -0.01 -0.04 2.99 3.03 2p0pA3 ASP 89 H 0.06 0.43 0.15 -0.55 8.40 8.48 2p0pA3 ASP 89 HA 0.03 -0.04 0.21 -0.75 4.63 4.08 2p0pA3 ASP 89 HB2 0.02 0.07 0.02 -0.04 2.71 2.78 2p0pA3 ASP 89 HB3 0.02 0.16 0.10 -0.04 2.70 2.93 2p0pA3 ASP 90 H 0.02 0.53 -0.78 -0.55 8.40 7.62 2p0pA3 ASP 90 HA -0.01 0.16 0.53 -0.75 4.63 4.55 2p0pA3 ASP 90 HB2 0.00 0.03 0.02 -0.04 2.71 2.72 2p0pA3 ASP 90 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 2p0pA3 ASP 91 H -0.01 0.05 -0.24 -0.55 8.40 7.65 2p0pA3 ASP 91 HA -0.11 0.22 0.77 -0.75 4.63 4.75 2p0pA3 ASP 91 HB2 -0.06 0.04 -0.16 -0.04 2.71 2.49 2p0pA3 ASP 91 HB3 -0.12 -0.07 -0.06 -0.04 2.70 2.42 2p0pA3 VAL 92 H -0.32 0.26 0.20 -0.55 8.24 7.84 2p0pA3 VAL 92 HA -0.11 0.15 0.97 -0.75 4.13 4.38 2p0pA3 VAL 92 HB -0.12 0.01 0.00 -0.04 2.12 1.97 2p0pA3 VAL 92 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.81 2p0pA3 VAL 92 HG23 -0.06 0.01 -0.28 -0.04 0.95 0.58 2p0pA3 TYR 93 H 0.07 0.76 0.41 -0.55 8.29 8.98 2p0pA3 TYR 93 HA 0.04 0.14 0.72 -0.75 4.56 4.71 2p0pA3 TYR 93 HB2 0.18 0.01 -0.04 -0.04 3.06 3.17 2p0pA3 TYR 93 HB3 0.16 -0.01 0.16 -0.04 2.98 3.26 2p0pA3 TYR 93 HD2 0.10 -0.01 -0.06 -0.04 7.15 7.14 2p0pA3 TYR 93 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.73 2p0pA3 THR 94 H 0.23 0.26 0.22 -0.55 8.28 8.44 2p0pA3 THR 94 HA -0.01 0.26 1.00 -0.75 4.39 4.89 2p0pA3 THR 94 HB 0.07 -0.01 0.04 -0.04 4.32 4.37 2p0pA3 THR 94 HG23 0.03 0.00 -0.11 -0.04 1.22 1.11 2p0pA3 ALA 95 H -0.15 0.71 0.32 -0.55 8.40 8.73 2p0pA3 ALA 95 HA -0.34 0.15 0.65 -0.75 4.34 4.05 2p0pA3 ALA 95 HB3 -1.43 0.03 -0.14 -0.04 1.41 -0.17 2p0pA3 LYS 96 H -0.28 0.21 0.09 -0.55 8.42 7.89 2p0pA3 LYS 96 HA -0.25 0.14 0.73 -0.75 4.32 4.18 2p0pA3 LYS 96 HB2 -0.10 -0.06 -0.03 -0.04 1.87 1.64 2p0pA3 LYS 96 HB3 -0.20 0.07 0.02 -0.04 1.79 1.65 2p0pA3 LYS 96 HG2 -0.05 -0.05 0.11 -0.04 1.46 1.42 2p0pA3 LYS 96 HG3 0.00 0.10 -0.03 -0.04 1.46 1.49 2p0pA3 LYS 96 HD2 0.05 0.07 -0.02 -0.04 1.69 1.75 2p0pA3 LYS 96 HD3 0.04 -0.07 -0.00 -0.04 1.68 1.61 2p0pA3 LYS 96 HE2 0.24 0.04 0.00 -0.04 2.99 3.23 2p0pA3 LYS 96 HE3 0.42 -0.04 0.04 -0.04 2.99 3.37 2p0pA3 LEU 97 H -0.20 0.72 0.30 -0.55 8.37 8.64 2p0pA3 LEU 97 HA -0.12 0.03 0.34 -0.75 4.35 3.85 2p0pA3 LEU 97 HB2 -0.22 0.04 0.04 -0.04 1.64 1.46 2p0pA3 LEU 97 HB3 -0.34 -0.00 0.14 -0.04 1.64 1.40 2p0pA3 LEU 97 HG 0.07 0.04 -0.12 -0.04 1.64 1.59 2p0pA3 LEU 97 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2p0pA3 LEU 97 HD23 -0.28 -0.00 -0.05 -0.04 0.89 0.51 2p0pA3 SER 98 H 0.13 0.05 -0.23 -0.55 8.46 7.87 2p0pA3 SER 98 HA 0.12 0.10 0.34 -0.75 4.49 4.29 2p0pA3 SER 98 HB2 -0.04 -0.01 -0.08 -0.04 3.95 3.78 2p0pA3 SER 98 HB3 -0.13 0.09 0.07 -0.04 3.93 3.91 2p0pA3 ASP 99 H -0.06 0.40 -0.66 -0.55 8.40 7.54 2p0pA3 ASP 99 HA 0.06 0.23 0.70 -0.75 4.63 4.86 2p0pA3 ASP 99 HB2 0.06 -0.08 -0.10 -0.04 2.71 2.56 2p0pA3 ASP 99 HB3 -0.02 -0.00 0.03 -0.04 2.70 2.66 2p0pA3 ILE 100 H -0.01 0.45 -0.13 -0.55 8.25 8.00 2p0pA3 ILE 100 HA 0.06 0.16 0.98 -0.75 4.18 4.63 2p0pA3 ILE 100 HB -0.10 0.06 -0.02 -0.04 1.89 1.79 2p0pA3 ILE 100 HG12 -0.05 -0.01 -0.31 -0.04 1.49 1.08 2p0pA3 ILE 100 HG13 -0.41 0.01 -0.37 -0.04 1.21 0.40 2p0pA3 ILE 100 HG23 0.03 -0.03 -0.37 -0.04 0.93 0.52 2p0pA3 ILE 100 HD13 -0.36 -0.02 -0.29 -0.04 0.88 0.17 2p0pA3 GLU 101 H 0.07 0.53 0.25 -0.55 8.60 8.91 2p0pA3 GLU 101 HA 0.06 0.15 0.81 -0.75 4.29 4.55 2p0pA3 GLU 101 HB2 0.06 0.07 0.00 -0.04 2.09 2.18 2p0pA3 GLU 101 HB3 0.07 -0.05 0.18 -0.04 1.99 2.14 2p0pA3 GLU 101 HG2 0.06 0.01 -0.19 -0.04 2.34 2.17 2p0pA3 GLU 101 HG3 0.05 0.01 0.05 -0.04 2.34 2.41 2p0pA3 ALA 102 H 0.08 0.17 0.10 -0.55 8.40 8.21 2p0pA3 ALA 102 HA 0.23 0.15 0.68 -0.75 4.34 4.64 2p0pA3 ALA 102 HB3 0.10 0.00 0.04 -0.04 1.41 1.52 2p0pA3 ILE 103 H 0.17 0.74 0.40 -0.55 8.25 9.01 2p0pA3 ILE 103 HA 0.06 0.11 0.82 -0.75 4.18 4.42 2p0pA3 ILE 103 HB 0.08 -0.01 -0.15 -0.04 1.89 1.76 2p0pA3 ILE 103 HG12 0.05 0.04 -0.11 -0.04 1.49 1.43 2p0pA3 ILE 103 HG13 0.07 0.02 -0.57 -0.04 1.21 0.69 2p0pA3 ILE 103 HG23 0.05 0.00 -0.13 -0.04 0.93 0.81 2p0pA3 ILE 103 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 2p0pA3 ASP 104 H 0.05 0.17 0.13 -0.55 8.40 8.20 2p0pA3 ASP 104 HA 0.03 0.05 0.32 -0.75 4.63 4.29 2p0pA3 ASP 104 HB2 0.04 -0.03 -0.04 -0.04 2.71 2.64 2p0pA3 ASP 104 HB3 0.06 0.10 -0.05 -0.04 2.70 2.77 2p0pA3 VAL 105 H 0.03 -0.01 -0.40 -0.55 8.24 7.32 2p0pA3 VAL 105 HA -0.00 0.18 0.74 -0.75 4.13 4.30 2p0pA3 VAL 105 HB -0.13 -0.07 0.07 -0.04 2.12 1.94 2p0pA3 VAL 105 HG13 -0.13 0.06 -0.03 -0.04 0.97 0.83 2p0pA3 VAL 105 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 2p0pA3 ASP 106 H -0.05 0.12 0.18 -0.55 8.40 8.10 2p0pA3 ASP 106 HA -0.01 0.18 0.63 -0.75 4.63 4.67 2p0pA3 ASP 106 HB2 -0.03 0.17 0.17 -0.04 2.71 2.98 2p0pA3 ASP 106 HB3 -0.05 -0.08 0.13 -0.04 2.70 2.67 2p0pA3 ASP 107 H -0.01 0.22 0.17 -0.55 8.40 8.23 2p0pA3 ASP 107 HA -0.00 0.10 0.37 -0.75 4.63 4.35 2p0pA3 ASP 107 HB2 0.01 0.07 0.15 -0.04 2.71 2.89 2p0pA3 ASP 107 HB3 0.00 -0.00 0.15 -0.04 2.70 2.81 2p0pA3 ASP 108 H -0.01 0.10 -0.15 -0.55 8.40 7.79 2p0pA3 ASP 108 HA 0.01 0.10 0.28 -0.75 4.63 4.27 2p0pA3 ASP 108 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 2p0pA3 ASP 108 HB3 -0.02 0.08 0.04 -0.04 2.70 2.76 2p0pA3 THR 109 H -0.06 0.03 -0.28 -0.55 8.28 7.42 2p0pA3 THR 109 HA -0.13 0.13 0.40 -0.75 4.39 4.04 2p0pA3 THR 109 HB -0.16 0.06 0.13 -0.04 4.32 4.31 2p0pA3 THR 109 HG23 -0.50 0.00 -0.03 -0.04 1.22 0.66 2p0pA3 GLN 110 H -0.06 0.59 -0.13 -0.55 8.47 8.32 2p0pA3 GLN 110 HA -0.06 -0.00 0.30 -0.75 4.36 3.85 2p0pA3 GLN 110 HB2 -0.03 0.10 -0.03 -0.04 2.15 2.15 2p0pA3 GLN 110 HB3 -0.00 0.06 0.05 -0.04 2.02 2.08 2p0pA3 GLN 110 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 2p0pA3 GLN 110 HG3 0.01 0.03 -0.04 -0.04 2.39 2.34 2p0pA3 GLN 110 HE21 0.00 -0.04 0.06 -0.04 6.97 6.96 2p0pA3 GLN 110 HE22 -0.02 0.01 0.02 -0.04 7.69 7.67 2p0pA3 GLU 111 H 0.00 0.67 -0.12 -0.55 8.60 8.61 2p0pA3 GLU 111 HA 0.04 -0.00 0.36 -0.75 4.29 3.93 2p0pA3 GLU 111 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 2p0pA3 GLU 111 HB3 0.07 -0.03 0.01 -0.04 1.99 2.00 2p0pA3 GLU 111 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 2p0pA3 GLU 111 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.28 2p0pA3 ALA 112 H 0.02 0.45 -0.30 -0.55 8.40 8.02 2p0pA3 ALA 112 HA 0.20 0.02 0.43 -0.75 4.34 4.24 2p0pA3 ALA 112 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2p0pA3 ILE 113 H 0.00 0.52 -0.11 -0.55 8.25 8.11 2p0pA3 ILE 113 HA 0.13 0.01 0.42 -0.75 4.18 3.98 2p0pA3 ILE 113 HB -0.01 0.10 0.17 -0.04 1.89 2.10 2p0pA3 ILE 113 HG12 -0.02 -0.04 -0.02 -0.04 1.49 1.37 2p0pA3 ILE 113 HG13 -0.10 0.12 0.05 -0.04 1.21 1.23 2p0pA3 ILE 113 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.88 2p0pA3 ILE 113 HD13 -0.23 -0.03 -0.09 -0.04 0.88 0.48 2p0pA3 ALA 114 H -0.02 0.71 -0.01 -0.55 8.40 8.53 2p0pA3 ALA 114 HA -0.28 0.03 0.43 -0.75 4.34 3.77 2p0pA3 ALA 114 HB3 -0.22 0.02 0.09 -0.04 1.41 1.25 2p0pA3 ASP 115 H 0.04 0.61 -0.21 -0.55 8.40 8.29 2p0pA3 ASP 115 HA 0.18 -0.01 0.41 -0.75 4.63 4.46 2p0pA3 ASP 115 HB2 0.22 0.06 0.13 -0.04 2.71 3.07 2p0pA3 ASP 115 HB3 0.36 0.11 0.15 -0.04 2.70 3.27 2p0pA3 TRP 116 H 0.40 0.52 -0.17 -0.55 7.97 8.17 2p0pA3 TRP 116 HA -0.11 -0.01 0.53 -0.75 4.62 4.28 2p0pA3 TRP 116 HB2 0.02 0.01 0.12 -0.04 3.23 3.34 2p0pA3 TRP 116 HB3 -0.03 0.17 0.19 -0.04 3.23 3.52 2p0pA3 TRP 116 HD1 -0.13 0.11 -0.21 -0.04 7.22 6.95 2p0pA3 TRP 116 HE1 -0.24 -0.15 -0.03 -0.04 10.20 9.74 2p0pA3 TRP 116 HE3 -2.51 0.03 0.03 -0.04 7.59 5.10 2p0pA3 TRP 116 HZ2 -0.32 -0.07 0.06 -0.04 7.44 7.07 2p0pA3 TRP 116 HZ3 -1.35 0.04 -0.04 -0.04 7.13 5.75 2p0pA3 TRP 116 HH2 0.03 0.03 -0.03 -0.04 7.19 7.18 2p0pA3 LEU 117 H -0.01 0.58 -0.13 -0.55 8.37 8.27 2p0pA3 LEU 117 HA -0.35 -0.01 0.42 -0.75 4.35 3.65 2p0pA3 LEU 117 HB2 -0.23 0.11 0.23 -0.04 1.64 1.71 2p0pA3 LEU 117 HB3 -0.10 -0.02 0.07 -0.04 1.64 1.55 2p0pA3 LEU 117 HG 0.06 0.02 0.05 -0.04 1.64 1.74 2p0pA3 LEU 117 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 2p0pA3 LEU 117 HD23 -0.03 -0.01 0.07 -0.04 0.89 0.88 2p0pA3 TYR 118 H -0.19 0.65 -0.06 -0.55 8.29 8.14 2p0pA3 TYR 118 HA -0.03 0.05 0.46 -0.75 4.56 4.29 2p0pA3 TYR 118 HB2 0.14 0.06 0.17 -0.04 3.06 3.39 2p0pA3 TYR 118 HB3 0.07 -0.04 0.05 -0.04 2.98 3.02 2p0pA3 TYR 118 HD2 0.06 -0.03 -0.04 -0.04 7.15 7.09 2p0pA3 TYR 118 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.78 2p0pA3 TRP 119 H 0.28 0.65 -0.11 -0.55 7.97 8.25 2p0pA3 TRP 119 HA 0.02 -0.03 0.39 -0.75 4.62 4.24 2p0pA3 TRP 119 HB2 0.37 -0.03 0.11 -0.04 3.23 3.64 2p0pA3 TRP 119 HB3 -0.22 0.17 0.24 -0.04 3.23 3.38 2p0pA3 TRP 119 HD1 -1.72 0.06 -0.05 -0.04 7.22 5.46 2p0pA3 TRP 119 HE1 -0.27 0.56 -0.06 -0.04 10.20 10.39 2p0pA3 TRP 119 HE3 0.15 0.02 -0.02 -0.04 7.59 7.70 2p0pA3 TRP 119 HZ2 -1.31 -0.06 -0.05 -0.04 7.44 5.98 2p0pA3 TRP 119 HZ3 0.06 0.02 -0.07 -0.04 7.13 7.10 2p0pA3 TRP 119 HH2 -0.37 0.04 -0.07 -0.04 7.19 6.75 2p0pA3 LEU 120 H -0.51 0.57 -0.25 -0.55 8.37 7.63 2p0pA3 LEU 120 HA -0.90 -0.06 0.39 -0.75 4.35 3.02 2p0pA3 LEU 120 HB2 -1.08 0.09 0.17 -0.04 1.64 0.77 2p0pA3 LEU 120 HB3 -0.48 0.15 0.21 -0.04 1.64 1.48 2p0pA3 LEU 120 HG -0.52 -0.02 0.05 -0.04 1.64 1.10 2p0pA3 LEU 120 HD13 -0.41 0.00 -0.07 -0.04 0.93 0.42 2p0pA3 LEU 120 HD23 -1.23 -0.03 0.05 -0.04 0.89 -0.37 2p0pA3 ALA 121 H -0.25 0.50 -0.08 -0.55 8.40 8.03 2p0pA3 ALA 121 HA -0.17 0.04 0.38 -0.75 4.34 3.83 2p0pA3 ALA 121 HB3 -0.07 0.03 0.13 -0.04 1.41 1.46 2p0pA3 ARG 122 H -0.19 0.56 -0.18 -0.55 8.46 8.11 2p0pA3 ARG 122 HA -0.11 -0.09 0.31 -0.75 4.34 3.69 2p0pA3 ARG 122 HB2 0.01 0.07 0.00 -0.04 1.90 1.94 2p0pA3 ARG 122 HB3 -0.12 0.04 0.11 -0.04 1.80 1.79 2p0pA3 ARG 122 HG2 0.15 -0.07 -0.05 -0.04 1.67 1.66 2p0pA3 ARG 122 HG3 -0.03 -0.02 -0.10 -0.04 1.67 1.48 2p0pA3 ARG 122 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.14 2p0pA3 ARG 122 HD3 0.01 0.22 -0.18 -0.04 3.22 3.23 2p0pA3 GLY 123 H -0.56 0.33 -0.36 -0.55 8.43 7.30 2p0pA3 GLY 123 HA2 -0.30 0.05 0.30 -0.51 4.01 3.56 2p0pA3 GLY 123 HA3 -0.49 -0.04 0.38 -0.51 4.01 3.36 2p0pA3 TYR 124 H -1.18 0.39 0.20 -0.55 8.29 7.15 2p0pA3 TYR 124 HA -0.97 0.01 0.31 -0.75 4.56 3.15 2p0pA3 TYR 124 HB2 -0.54 0.07 0.17 -0.04 3.06 2.73 2p0pA3 TYR 124 HB3 -0.35 0.10 -0.07 -0.04 2.98 2.62 2p0pA3 TYR 124 HD2 -0.12 0.09 -0.00 -0.04 7.15 7.07 2p0pA3 TYR 124 HE2 0.10 -0.03 0.03 -0.04 6.85 6.92 2p0pA3 LYS 125 H -0.93 0.05 -0.20 -0.55 8.42 6.79 2p0pA3 LYS 125 HA -0.23 0.15 0.49 -0.75 4.32 3.98 2p0pA3 LYS 125 HB2 -0.48 -0.05 -0.05 -0.04 1.87 1.25 2p0pA3 LYS 125 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 2p0pA3 LYS 125 HG2 -0.47 -0.04 -0.12 -0.04 1.46 0.78 2p0pA3 LYS 125 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.37 2p0pA3 LYS 125 HD2 -0.07 -0.04 0.00 -0.04 1.69 1.54 2p0pA3 LYS 125 HD3 -0.23 0.21 -0.13 -0.04 1.68 1.49 2p0pA3 LYS 125 HE2 -0.11 0.02 0.01 -0.04 2.99 2.87 2p0pA3 LYS 125 HE3 -0.20 0.01 -0.01 -0.04 2.99 2.75 2p0pA3 PHE 126 H 0.12 0.29 -0.36 -0.55 8.34 7.84 2p0pA3 PHE 126 HA 0.17 0.22 0.17 -0.75 4.62 4.43 2p0pA3 PHE 126 HB2 0.28 0.06 -0.05 -0.04 3.15 3.39 2p0pA3 PHE 126 HB3 0.20 0.06 0.04 -0.04 3.06 3.33 2p0pA3 PHE 126 HD2 0.35 0.07 -0.24 -0.04 7.28 7.42 2p0pA3 PHE 126 HE2 0.14 0.02 -0.14 -0.04 7.38 7.36 2p0pA3 PHE 126 HZ 0.15 0.02 -0.13 -0.04 7.32 7.33