============================================================================= 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 2.033 -24.521 8.499 -99.200 -91.000 TRP 32 1.040 -6.441 -18.777 -3.871 -99.200 -91.000 TRP6 32 1.020 -6.733 -16.993 -2.291 -99.200 -91.000 TYR 33 0.840 -15.635 -21.240 -8.530 -99.200 -91.000 TYR 34 0.840 -14.229 -26.287 -6.402 -99.200 -91.000 TYR 35 0.840 -11.277 -19.252 0.437 -99.200 -91.000 PHE 42 1.000 -23.781 -16.624 -4.632 -99.200 -91.000 PHE 44 1.000 -20.142 -9.361 -3.786 -99.200 -91.000 TRP 48 1.040 -14.546 -3.631 -13.495 -99.200 -91.000 TRP6 48 1.020 -15.594 -4.774 -15.320 -99.200 -91.000 TYR 79 0.840 -11.842 -13.536 -14.891 -99.200 -91.000 TYR 93 0.840 -22.104 -5.443 -19.815 -99.200 -91.000 TRP 116 1.040 -8.533 -12.715 -5.615 -99.200 -91.000 TRP6 116 1.020 -7.073 -14.473 -6.354 -99.200 -91.000 TYR 118 0.840 -5.543 -6.931 2.223 -99.200 -91.000 TRP 119 1.040 -2.821 -15.156 -3.713 -99.200 -91.000 TRP6 119 1.020 -1.296 -16.767 -2.799 -99.200 -91.000 TYR 124 0.840 -2.552 -15.733 -8.993 -99.200 -91.000 PHE 126 1.000 -0.685 -21.098 -4.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p0pA20 MET 1 HA -0.03 -0.10 0.22 -0.75 4.52 3.85 2p0pA20 MET 1 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.10 2p0pA20 MET 1 HB3 -0.03 0.04 0.01 -0.04 2.03 2.02 2p0pA20 MET 1 HG2 -0.04 -0.11 -0.17 -0.04 2.63 2.27 2p0pA20 MET 1 HG3 -0.03 -0.01 0.03 -0.04 2.56 2.50 2p0pA20 MET 1 HE3 -0.02 -0.00 0.00 -0.04 2.10 2.04 2p0pA20 ALA 2 H -0.05 0.09 0.09 -0.55 8.40 7.98 2p0pA20 ALA 2 HA -0.05 0.07 0.35 -0.75 4.34 3.95 2p0pA20 ALA 2 HB3 -0.07 0.07 0.11 -0.04 1.41 1.49 2p0pA20 SER 3 H -0.06 0.00 -0.20 -0.55 8.46 7.65 2p0pA20 SER 3 HA -0.08 0.01 0.51 -0.75 4.49 4.18 2p0pA20 SER 3 HB2 -0.04 -0.06 -0.00 -0.04 3.95 3.80 2p0pA20 SER 3 HB3 -0.05 0.18 0.00 -0.04 3.93 4.02 2p0pA20 VAL 4 H -0.07 0.28 0.26 -0.55 8.24 8.16 2p0pA20 VAL 4 HA -0.07 0.13 0.48 -0.75 4.13 3.92 2p0pA20 VAL 4 HB -0.17 -0.05 0.09 -0.04 2.12 1.95 2p0pA20 VAL 4 HG13 -0.10 0.06 0.05 -0.04 0.97 0.93 2p0pA20 VAL 4 HG23 -0.11 -0.00 0.02 -0.04 0.95 0.82 2p0pA20 GLU 5 H -0.03 0.24 -0.26 -0.55 8.60 8.00 2p0pA20 GLU 5 HA -0.01 0.08 0.52 -0.75 4.29 4.14 2p0pA20 GLU 5 HB2 0.05 0.00 -0.01 -0.04 2.09 2.09 2p0pA20 GLU 5 HB3 0.04 -0.09 0.01 -0.04 1.99 1.90 2p0pA20 GLU 5 HG2 -0.00 0.08 0.02 -0.04 2.34 2.40 2p0pA20 GLU 5 HG3 -0.02 -0.00 -0.38 -0.04 2.34 1.90 2p0pA20 ARG 6 H 0.00 0.03 0.12 -0.55 8.46 8.06 2p0pA20 ARG 6 HA -0.00 0.22 0.81 -0.75 4.34 4.61 2p0pA20 ARG 6 HB2 -0.02 0.15 -0.22 -0.04 1.90 1.77 2p0pA20 ARG 6 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.71 2p0pA20 ARG 6 HG2 -0.01 0.04 -0.04 -0.04 1.67 1.61 2p0pA20 ARG 6 HG3 -0.00 -0.07 -0.10 -0.04 1.67 1.46 2p0pA20 ARG 6 HD2 -0.02 -0.01 0.10 -0.04 3.22 3.26 2p0pA20 ARG 6 HD3 -0.03 0.04 0.01 -0.04 3.22 3.19 2p0pA20 ASP 7 H 0.02 -0.04 0.16 -0.55 8.40 7.99 2p0pA20 ASP 7 HA 0.02 0.12 0.38 -0.75 4.63 4.40 2p0pA20 ASP 7 HB2 0.02 0.10 0.15 -0.04 2.71 2.94 2p0pA20 ASP 7 HB3 0.03 -0.04 0.12 -0.04 2.70 2.78 2p0pA20 GLU 8 H 0.04 0.20 0.20 -0.55 8.60 8.50 2p0pA20 GLU 8 HA 0.07 0.12 0.33 -0.75 4.29 4.06 2p0pA20 GLU 8 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 2p0pA20 GLU 8 HB3 0.05 0.03 0.07 -0.04 1.99 2.10 2p0pA20 GLU 8 HG2 0.03 -0.01 0.14 -0.04 2.34 2.46 2p0pA20 GLU 8 HG3 0.03 0.05 0.06 -0.04 2.34 2.43 2p0pA20 THR 9 H 0.06 0.07 -0.35 -0.55 8.28 7.52 2p0pA20 THR 9 HA 0.18 0.09 0.38 -0.75 4.39 4.29 2p0pA20 THR 9 HB 0.07 0.01 0.01 -0.04 4.32 4.36 2p0pA20 THR 9 HG23 0.11 0.02 -0.04 -0.04 1.22 1.28 2p0pA20 ARG 10 H 0.08 0.35 -0.22 -0.55 8.46 8.12 2p0pA20 ARG 10 HA 0.06 0.05 0.33 -0.75 4.34 4.03 2p0pA20 ARG 10 HB2 0.07 -0.04 0.02 -0.04 1.90 1.91 2p0pA20 ARG 10 HB3 0.09 0.13 -0.04 -0.04 1.80 1.94 2p0pA20 ARG 10 HG2 0.13 0.04 -0.10 -0.04 1.67 1.70 2p0pA20 ARG 10 HG3 0.17 0.00 -0.20 -0.04 1.67 1.60 2p0pA20 ARG 10 HD2 0.07 -0.04 0.02 -0.04 3.22 3.23 2p0pA20 ARG 10 HD3 0.10 0.03 -0.03 -0.04 3.22 3.27 2p0pA20 GLU 11 H 0.12 0.22 -0.31 -0.55 8.60 8.09 2p0pA20 GLU 11 HA 0.21 0.04 0.33 -0.75 4.29 4.11 2p0pA20 GLU 11 HB2 0.14 0.08 0.09 -0.04 2.09 2.37 2p0pA20 GLU 11 HB3 0.19 -0.00 0.03 -0.04 1.99 2.16 2p0pA20 GLU 11 HG2 0.10 0.02 -0.05 -0.04 2.34 2.36 2p0pA20 GLU 11 HG3 0.10 0.03 -0.02 -0.04 2.34 2.40 2p0pA20 HIS 12 H 0.19 0.57 -0.05 -0.55 8.41 8.58 2p0pA20 HIS 12 HA 0.06 0.02 0.41 -0.75 4.63 4.37 2p0pA20 HIS 12 HB2 0.04 -0.02 0.07 -0.04 3.26 3.31 2p0pA20 HIS 12 HB3 0.04 0.06 0.18 -0.04 3.20 3.43 2p0pA20 HIS 12 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.90 2p0pA20 HIS 12 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 2p0pA20 ARG 13 H -0.04 0.60 -0.16 -0.55 8.46 8.32 2p0pA20 ARG 13 HA -0.38 0.04 0.38 -0.75 4.34 3.62 2p0pA20 ARG 13 HB2 -0.05 0.03 0.09 -0.04 1.90 1.92 2p0pA20 ARG 13 HB3 -0.11 -0.02 -0.04 -0.04 1.80 1.59 2p0pA20 ARG 13 HG2 -0.01 0.11 -0.00 -0.04 1.67 1.73 2p0pA20 ARG 13 HG3 -0.04 -0.03 -0.04 -0.04 1.67 1.52 2p0pA20 ARG 13 HD2 -0.67 -0.04 -0.15 -0.04 3.22 2.32 2p0pA20 ARG 13 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.10 2p0pA20 ILE 14 H -0.01 0.65 -0.03 -0.55 8.25 8.30 2p0pA20 ILE 14 HA -0.17 0.02 0.36 -0.75 4.18 3.64 2p0pA20 ILE 14 HB 0.03 0.06 0.11 -0.04 1.89 2.05 2p0pA20 ILE 14 HG12 -0.40 -0.05 -0.02 -0.04 1.49 0.98 2p0pA20 ILE 14 HG13 -0.29 -0.01 0.02 -0.04 1.21 0.90 2p0pA20 ILE 14 HG23 0.18 0.02 0.02 -0.04 0.93 1.10 2p0pA20 ILE 14 HD13 -0.24 -0.00 -0.04 -0.04 0.88 0.56 2p0pA20 GLU 15 H 0.03 0.54 -0.24 -0.55 8.60 8.39 2p0pA20 GLU 15 HA 0.01 -0.05 0.33 -0.75 4.29 3.83 2p0pA20 GLU 15 HB2 0.15 0.01 0.10 -0.04 2.09 2.31 2p0pA20 GLU 15 HB3 0.07 0.09 0.17 -0.04 1.99 2.28 2p0pA20 GLU 15 HG2 0.04 0.01 -0.18 -0.04 2.34 2.17 2p0pA20 GLU 15 HG3 0.03 -0.00 -0.07 -0.04 2.34 2.25 2p0pA20 THR 16 H -0.10 0.67 -0.01 -0.55 8.28 8.29 2p0pA20 THR 16 HA -0.05 0.01 0.24 -0.75 4.39 3.84 2p0pA20 THR 16 HB -0.07 -0.05 0.13 -0.04 4.32 4.30 2p0pA20 THR 16 HG23 0.06 -0.01 0.04 -0.04 1.22 1.27 2p0pA20 GLU 17 H -0.15 0.28 -0.56 -0.55 8.60 7.62 2p0pA20 GLU 17 HA -0.13 0.13 0.87 -0.75 4.29 4.41 2p0pA20 GLU 17 HB2 -0.19 0.08 0.04 -0.04 2.09 1.97 2p0pA20 GLU 17 HB3 -0.18 -0.06 0.03 -0.04 1.99 1.73 2p0pA20 GLU 17 HG2 -0.11 -0.00 -0.06 -0.04 2.34 2.12 2p0pA20 GLU 17 HG3 -0.14 -0.01 -0.26 -0.04 2.34 1.89 2p0pA20 ILE 18 H -0.23 0.55 0.18 -0.55 8.25 8.20 2p0pA20 ILE 18 HA -0.35 0.18 0.80 -0.75 4.18 4.05 2p0pA20 ILE 18 HB -0.53 0.08 0.09 -0.04 1.89 1.49 2p0pA20 ILE 18 HG12 -0.63 0.06 -0.26 -0.04 1.49 0.62 2p0pA20 ILE 18 HG13 -0.42 0.02 -0.05 -0.04 1.21 0.72 2p0pA20 ILE 18 HG23 -0.93 -0.03 -0.09 -0.04 0.93 -0.16 2p0pA20 ILE 18 HD13 -0.88 -0.02 -0.05 -0.04 0.88 -0.10 2p0pA20 ILE 19 H -0.15 0.41 0.23 -0.55 8.25 8.18 2p0pA20 ILE 19 HA -0.08 0.12 0.84 -0.75 4.18 4.31 2p0pA20 ILE 19 HB -0.11 -0.05 0.14 -0.04 1.89 1.82 2p0pA20 ILE 19 HG12 -0.05 0.09 0.01 -0.04 1.49 1.51 2p0pA20 ILE 19 HG13 -0.15 -0.05 -0.04 -0.04 1.21 0.93 2p0pA20 ILE 19 HG23 -0.13 -0.01 -0.17 -0.04 0.93 0.58 2p0pA20 ILE 19 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.66 2p0pA20 VAL 20 H -0.08 0.19 -0.09 -0.55 8.24 7.71 2p0pA20 VAL 20 HA -0.03 0.08 0.41 -0.75 4.13 3.84 2p0pA20 VAL 20 HB -0.03 -0.02 -0.02 -0.04 2.12 2.01 2p0pA20 VAL 20 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.86 2p0pA20 VAL 20 HG23 -0.05 0.00 -0.12 -0.04 0.95 0.75 2p0pA20 ASP 21 H -0.03 0.07 -0.38 -0.55 8.40 7.52 2p0pA20 ASP 21 HA -0.01 0.12 0.37 -0.75 4.63 4.36 2p0pA20 ASP 21 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.76 2p0pA20 ASP 21 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.64 2p0pA20 ALA 22 H -0.03 0.53 -0.42 -0.55 8.40 7.93 2p0pA20 ALA 22 HA -0.01 0.07 0.81 -0.75 4.34 4.46 2p0pA20 ALA 22 HB3 -0.02 -0.01 -0.22 -0.04 1.41 1.12 2p0pA20 GLU 23 H -0.02 0.05 0.17 -0.55 8.60 8.25 2p0pA20 GLU 23 HA -0.06 0.24 0.77 -0.75 4.29 4.49 2p0pA20 GLU 23 HB2 -0.01 -0.03 0.00 -0.04 2.09 2.01 2p0pA20 GLU 23 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 2p0pA20 GLU 23 HG2 -0.01 0.12 -0.17 -0.04 2.34 2.24 2p0pA20 GLU 23 HG3 -0.01 -0.03 -0.46 -0.04 2.34 1.79 2p0pA20 ASP 24 H -0.04 0.07 0.18 -0.55 8.40 8.06 2p0pA20 ASP 24 HA -0.00 0.25 0.82 -0.75 4.63 4.94 2p0pA20 ASP 24 HB2 0.01 0.16 -0.05 -0.04 2.71 2.78 2p0pA20 ASP 24 HB3 0.01 -0.09 0.11 -0.04 2.70 2.68 2p0pA20 LYS 25 H 0.05 0.26 0.17 -0.55 8.42 8.34 2p0pA20 LYS 25 HA 0.14 0.06 0.31 -0.75 4.32 4.08 2p0pA20 LYS 25 HB2 0.15 0.18 0.08 -0.04 1.87 2.24 2p0pA20 LYS 25 HB3 0.13 -0.03 0.16 -0.04 1.79 2.01 2p0pA20 LYS 25 HG2 0.05 -0.13 0.15 -0.04 1.46 1.49 2p0pA20 LYS 25 HG3 0.07 0.09 -0.05 -0.04 1.46 1.53 2p0pA20 LYS 25 HD2 0.02 0.12 0.03 -0.04 1.69 1.81 2p0pA20 LYS 25 HD3 0.04 -0.00 0.06 -0.04 1.68 1.74 2p0pA20 LYS 25 HE2 0.03 -0.06 0.05 -0.04 2.99 2.97 2p0pA20 LYS 25 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 2p0pA20 GLU 26 H 0.05 0.04 -0.20 -0.55 8.60 7.94 2p0pA20 GLU 26 HA 0.08 0.37 0.54 -0.75 4.29 4.52 2p0pA20 GLU 26 HB2 0.03 -0.09 0.11 -0.04 2.09 2.10 2p0pA20 GLU 26 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 2p0pA20 GLU 26 HG2 0.04 0.19 0.08 -0.04 2.34 2.61 2p0pA20 GLU 26 HG3 0.04 -0.08 0.06 -0.04 2.34 2.33 2p0pA20 GLU 27 H 0.04 0.07 -0.13 -0.55 8.60 8.02 2p0pA20 GLU 27 HA 0.04 0.11 0.42 -0.75 4.29 4.11 2p0pA20 GLU 27 HB2 0.01 -0.10 0.21 -0.04 2.09 2.16 2p0pA20 GLU 27 HB3 0.03 0.09 0.11 -0.04 1.99 2.18 2p0pA20 GLU 27 HG2 0.02 -0.08 0.09 -0.04 2.34 2.33 2p0pA20 GLU 27 HG3 0.02 0.01 0.10 -0.04 2.34 2.42 2p0pA20 ARG 28 H 0.04 0.55 -0.13 -0.55 8.46 8.36 2p0pA20 ARG 28 HA 0.06 0.04 0.46 -0.75 4.34 4.14 2p0pA20 ARG 28 HB2 -0.00 0.03 -0.03 -0.04 1.90 1.86 2p0pA20 ARG 28 HB3 0.03 -0.00 -0.03 -0.04 1.80 1.76 2p0pA20 ARG 28 HG2 -0.19 0.04 -0.12 -0.04 1.67 1.36 2p0pA20 ARG 28 HG3 -0.17 -0.08 -0.23 -0.04 1.67 1.14 2p0pA20 ARG 28 HD2 -0.84 -0.07 -0.28 -0.04 3.22 1.99 2p0pA20 ARG 28 HD3 -1.62 -0.02 -0.12 -0.04 3.22 1.42 2p0pA20 ALA 29 H 0.19 0.41 -0.31 -0.55 8.40 8.14 2p0pA20 ALA 29 HA 0.29 -0.03 0.44 -0.75 4.34 4.29 2p0pA20 ALA 29 HB3 0.15 0.09 -0.02 -0.04 1.41 1.58 2p0pA20 MET 30 H 0.05 0.36 -0.25 -0.55 8.47 8.08 2p0pA20 MET 30 HA -0.20 0.02 0.49 -0.75 4.52 4.07 2p0pA20 MET 30 HB2 0.02 0.13 0.17 -0.04 2.15 2.44 2p0pA20 MET 30 HB3 -0.28 -0.06 0.05 -0.04 2.03 1.70 2p0pA20 MET 30 HG2 -0.05 0.20 0.07 -0.04 2.63 2.81 2p0pA20 MET 30 HG3 -0.04 -0.06 0.01 -0.04 2.56 2.43 2p0pA20 MET 30 HE3 -0.26 0.04 -0.27 -0.04 2.10 1.57 2p0pA20 GLY 31 H 0.11 0.49 -0.09 -0.55 8.43 8.39 2p0pA20 GLY 31 HA2 0.23 0.00 0.42 -0.51 4.01 4.14 2p0pA20 GLY 31 HA3 0.08 0.06 0.34 -0.51 4.01 3.97 2p0pA20 TRP 32 H 0.30 0.64 -0.10 -0.55 7.97 8.26 2p0pA20 TRP 32 HA 0.22 -0.01 0.40 -0.75 4.62 4.48 2p0pA20 TRP 32 HB2 -0.09 0.17 0.18 -0.04 3.23 3.44 2p0pA20 TRP 32 HB3 -0.36 -0.07 -0.02 -0.04 3.23 2.73 2p0pA20 TRP 32 HD1 0.19 0.15 -0.12 -0.04 7.22 7.40 2p0pA20 TRP 32 HE1 -0.57 -0.05 -0.07 -0.04 10.20 9.47 2p0pA20 TRP 32 HE3 -0.04 -0.02 0.00 -0.04 7.59 7.49 2p0pA20 TRP 32 HZ2 -1.77 -0.03 -0.03 -0.04 7.44 5.57 2p0pA20 TRP 32 HZ3 0.29 0.02 -0.05 -0.04 7.13 7.35 2p0pA20 TRP 32 HH2 0.05 0.04 -0.13 -0.04 7.19 7.10 2p0pA20 TYR 33 H 0.16 0.70 -0.13 -0.55 8.29 8.47 2p0pA20 TYR 33 HA -0.19 -0.09 0.35 -0.75 4.56 3.88 2p0pA20 TYR 33 HB2 -0.18 0.05 0.14 -0.04 3.06 3.02 2p0pA20 TYR 33 HB3 -0.31 0.11 0.23 -0.04 2.98 2.98 2p0pA20 TYR 33 HD2 -0.45 0.02 -0.03 -0.04 7.15 6.66 2p0pA20 TYR 33 HE2 -0.03 0.09 -0.04 -0.04 6.85 6.82 2p0pA20 TYR 34 H 0.07 0.72 -0.11 -0.55 8.29 8.42 2p0pA20 TYR 34 HA -0.10 -0.03 0.32 -0.75 4.56 3.99 2p0pA20 TYR 34 HB2 0.08 0.12 0.20 -0.04 3.06 3.42 2p0pA20 TYR 34 HB3 0.05 -0.04 0.03 -0.04 2.98 2.98 2p0pA20 TYR 34 HD2 0.14 -0.01 -0.06 -0.04 7.15 7.18 2p0pA20 TYR 34 HE2 0.10 -0.04 -0.04 -0.04 6.85 6.84 2p0pA20 TYR 35 H 0.23 0.52 0.01 -0.55 8.29 8.50 2p0pA20 TYR 35 HA -0.02 0.05 0.45 -0.75 4.56 4.28 2p0pA20 TYR 35 HB2 -0.07 -0.03 0.11 -0.04 3.06 3.03 2p0pA20 TYR 35 HB3 -0.07 0.10 0.17 -0.04 2.98 3.15 2p0pA20 TYR 35 HD2 -0.13 0.09 0.01 -0.04 7.15 7.08 2p0pA20 TYR 35 HE2 -0.34 -0.06 -0.02 -0.04 6.85 6.39 2p0pA20 LEU 36 H -0.58 0.58 -0.14 -0.55 8.37 7.69 2p0pA20 LEU 36 HA -0.66 -0.02 0.41 -0.75 4.35 3.33 2p0pA20 LEU 36 HB2 -0.55 0.03 0.09 -0.04 1.64 1.17 2p0pA20 LEU 36 HB3 -0.41 0.10 0.17 -0.04 1.64 1.45 2p0pA20 LEU 36 HG -0.27 -0.02 -0.21 -0.04 1.64 1.10 2p0pA20 LEU 36 HD13 -0.20 -0.02 -0.07 -0.04 0.93 0.61 2p0pA20 LEU 36 HD23 -0.39 -0.02 -0.07 -0.04 0.89 0.37 2p0pA20 ASP 37 H -0.42 0.76 0.05 -0.55 8.40 8.24 2p0pA20 ASP 37 HA -0.15 -0.08 0.42 -0.75 4.63 4.07 2p0pA20 ASP 37 HB2 -0.76 -0.04 0.18 -0.04 2.71 2.04 2p0pA20 ASP 37 HB3 -0.39 0.13 0.19 -0.04 2.70 2.58 2p0pA20 ASP 38 H -0.09 0.49 -0.18 -0.55 8.40 8.07 2p0pA20 ASP 38 HA 0.02 0.01 0.45 -0.75 4.63 4.35 2p0pA20 ASP 38 HB2 0.02 -0.01 0.14 -0.04 2.71 2.81 2p0pA20 ASP 38 HB3 0.01 0.10 0.15 -0.04 2.70 2.92 2p0pA20 THR 39 H -0.10 0.32 -0.42 -0.55 8.28 7.53 2p0pA20 THR 39 HA -0.03 0.04 0.55 -0.75 4.39 4.19 2p0pA20 THR 39 HB -0.14 0.05 0.17 -0.04 4.32 4.35 2p0pA20 THR 39 HG23 -0.02 -0.07 -0.13 -0.04 1.22 0.97 2p0pA20 LEU 40 H -0.05 0.59 0.10 -0.55 8.37 8.46 2p0pA20 LEU 40 HA -0.14 -0.15 0.40 -0.75 4.35 3.71 2p0pA20 LEU 40 HB2 0.21 0.13 0.17 -0.04 1.64 2.12 2p0pA20 LEU 40 HB3 0.18 -0.09 -0.06 -0.04 1.64 1.64 2p0pA20 LEU 40 HG -0.11 0.20 0.01 -0.04 1.64 1.70 2p0pA20 LEU 40 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 2p0pA20 LEU 40 HD23 -0.25 -0.03 -0.04 -0.04 0.89 0.53 2p0pA20 GLU 41 H -0.13 -0.02 0.17 -0.55 8.60 8.06 2p0pA20 GLU 41 HA -0.15 0.22 0.57 -0.75 4.29 4.18 2p0pA20 GLU 41 HB2 -0.09 -0.20 0.22 -0.04 2.09 1.98 2p0pA20 GLU 41 HB3 -0.07 0.07 0.22 -0.04 1.99 2.17 2p0pA20 GLU 41 HG2 -0.09 0.20 0.06 -0.04 2.34 2.47 2p0pA20 GLU 41 HG3 -0.07 -0.19 0.11 -0.04 2.34 2.15 2p0pA20 PHE 42 H 0.02 0.50 -0.63 -0.55 8.34 7.68 2p0pA20 PHE 42 HA 0.33 -0.07 0.13 -0.75 4.62 4.25 2p0pA20 PHE 42 HB2 0.12 0.08 -0.18 -0.04 3.15 3.13 2p0pA20 PHE 42 HB3 0.23 -0.14 -0.09 -0.04 3.06 3.02 2p0pA20 PHE 42 HD2 0.02 0.11 -0.05 -0.04 7.28 7.32 2p0pA20 PHE 42 HE2 -0.01 0.06 0.05 -0.04 7.38 7.43 2p0pA20 PHE 42 HZ 0.00 -0.05 0.02 -0.04 7.32 7.26 2p0pA20 PRO 43 HA 0.26 0.11 0.39 -0.51 4.44 4.69 2p0pA20 PRO 43 HB2 0.06 -0.00 0.00 -0.04 2.28 2.30 2p0pA20 PRO 43 HB3 0.11 0.03 0.18 -0.04 2.02 2.31 2p0pA20 PRO 43 HG2 0.07 -0.00 0.09 -0.04 2.03 2.14 2p0pA20 PRO 43 HG3 0.08 -0.02 0.10 -0.04 2.03 2.15 2p0pA20 PRO 43 HD2 0.05 0.10 0.40 -0.04 3.68 4.19 2p0pA20 PRO 43 HD3 0.17 0.07 0.21 -0.04 3.65 4.05 2p0pA20 PHE 44 H -0.03 0.63 0.29 -0.55 8.34 8.68 2p0pA20 PHE 44 HA 0.03 0.20 0.65 -0.75 4.62 4.75 2p0pA20 PHE 44 HB2 0.02 -0.02 0.17 -0.04 3.15 3.28 2p0pA20 PHE 44 HB3 0.04 0.14 -0.16 -0.04 3.06 3.03 2p0pA20 PHE 44 HD2 0.06 0.11 -0.11 -0.04 7.28 7.30 2p0pA20 PHE 44 HE2 0.01 -0.02 -0.16 -0.04 7.38 7.17 2p0pA20 PHE 44 HZ -0.04 -0.01 -0.15 -0.04 7.32 7.08 2p0pA20 MET 45 H 0.31 0.34 0.26 -0.55 8.47 8.83 2p0pA20 MET 45 HA -0.09 0.01 0.99 -0.75 4.52 4.68 2p0pA20 MET 45 HB2 0.03 0.11 0.26 -0.04 2.15 2.51 2p0pA20 MET 45 HB3 0.04 -0.00 -0.05 -0.04 2.03 1.97 2p0pA20 MET 45 HG2 0.08 0.02 -0.04 -0.04 2.63 2.65 2p0pA20 MET 45 HG3 0.09 -0.01 -0.18 -0.04 2.56 2.43 2p0pA20 MET 45 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 2p0pA20 GLY 46 H 0.01 0.76 0.43 -0.55 8.43 9.09 2p0pA20 GLY 46 HA2 0.10 0.05 0.69 -0.51 4.01 4.34 2p0pA20 GLY 46 HA3 0.07 0.01 0.31 -0.51 4.01 3.89 2p0pA20 LYS 47 H 0.08 0.70 0.30 -0.55 8.42 8.95 2p0pA20 LYS 47 HA 0.10 0.20 0.84 -0.75 4.32 4.71 2p0pA20 LYS 47 HB2 0.07 -0.01 -0.06 -0.04 1.87 1.83 2p0pA20 LYS 47 HB3 0.08 -0.02 0.07 -0.04 1.79 1.89 2p0pA20 LYS 47 HG2 0.06 0.00 -0.15 -0.04 1.46 1.33 2p0pA20 LYS 47 HG3 0.08 0.06 -0.35 -0.04 1.46 1.22 2p0pA20 LYS 47 HD2 0.04 0.07 -0.50 -0.04 1.69 1.26 2p0pA20 LYS 47 HD3 0.06 -0.01 -0.35 -0.04 1.68 1.34 2p0pA20 LYS 47 HE2 0.05 -0.02 -0.12 -0.04 2.99 2.85 2p0pA20 LYS 47 HE3 0.04 0.01 -0.10 -0.04 2.99 2.90 2p0pA20 TRP 48 H 0.25 0.79 0.20 -0.55 7.97 8.66 2p0pA20 TRP 48 HA 0.01 0.14 0.85 -0.75 4.62 4.87 2p0pA20 TRP 48 HB2 -0.00 -0.05 0.03 -0.04 3.23 3.16 2p0pA20 TRP 48 HB3 -0.01 -0.02 0.21 -0.04 3.23 3.37 2p0pA20 TRP 48 HD1 0.00 0.28 -0.13 -0.04 7.22 7.33 2p0pA20 TRP 48 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 2p0pA20 TRP 48 HE3 -0.03 -0.03 -0.11 -0.04 7.59 7.37 2p0pA20 TRP 48 HZ2 0.03 0.01 0.04 -0.04 7.44 7.47 2p0pA20 TRP 48 HZ3 -0.06 -0.03 -0.10 -0.04 7.13 6.90 2p0pA20 TRP 48 HH2 0.01 0.09 0.10 -0.04 7.19 7.35 2p0pA20 LYS 49 H 0.32 0.56 0.23 -0.55 8.42 8.98 2p0pA20 LYS 49 HA 0.08 0.02 0.48 -0.75 4.32 4.15 2p0pA20 LYS 49 HB2 0.13 0.07 0.08 -0.04 1.87 2.11 2p0pA20 LYS 49 HB3 0.07 -0.02 0.05 -0.04 1.79 1.85 2p0pA20 LYS 49 HG2 0.12 0.09 -0.04 -0.04 1.46 1.58 2p0pA20 LYS 49 HG3 0.07 0.00 -0.11 -0.04 1.46 1.39 2p0pA20 LYS 49 HD2 0.08 -0.05 -0.20 -0.04 1.69 1.47 2p0pA20 LYS 49 HD3 0.07 -0.03 -0.08 -0.04 1.68 1.61 2p0pA20 LYS 49 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 2p0pA20 LYS 49 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 2p0pA20 LYS 50 H -0.11 0.52 -0.31 -0.55 8.42 7.97 2p0pA20 LYS 50 HA -0.04 -0.02 0.26 -0.75 4.32 3.76 2p0pA20 LYS 50 HB2 -1.53 -0.08 0.04 -0.04 1.87 0.25 2p0pA20 LYS 50 HB3 -0.50 0.07 0.14 -0.04 1.79 1.47 2p0pA20 LYS 50 HG2 -0.31 0.11 -0.44 -0.04 1.46 0.78 2p0pA20 LYS 50 HG3 -0.38 -0.02 -0.05 -0.04 1.46 0.97 2p0pA20 LYS 50 HD2 -0.59 -0.05 -0.04 -0.04 1.69 0.98 2p0pA20 LYS 50 HD3 -0.43 0.06 -0.05 -0.04 1.68 1.22 2p0pA20 LYS 50 HE2 -1.30 -0.01 -0.01 -0.04 2.99 1.63 2p0pA20 LYS 50 HE3 -2.54 -0.04 -0.01 -0.04 2.99 0.36 2p0pA20 LYS 51 H 0.02 0.07 0.21 -0.55 8.42 8.16 2p0pA20 LYS 51 HA -0.03 0.18 0.75 -0.75 4.32 4.47 2p0pA20 LYS 51 HB2 0.01 -0.11 0.19 -0.04 1.87 1.92 2p0pA20 LYS 51 HB3 -0.01 0.19 0.17 -0.04 1.79 2.09 2p0pA20 LYS 51 HG2 0.01 0.09 0.08 -0.04 1.46 1.60 2p0pA20 LYS 51 HG3 0.03 -0.01 0.13 -0.04 1.46 1.57 2p0pA20 LYS 51 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 2p0pA20 LYS 51 HD3 0.02 -0.07 0.06 -0.04 1.68 1.65 2p0pA20 LYS 51 HE2 0.00 0.03 0.13 -0.04 2.99 3.11 2p0pA20 LYS 51 HE3 0.00 0.09 0.08 -0.04 2.99 3.11 2p0pA20 SER 52 H -0.05 0.46 0.11 -0.55 8.46 8.44 2p0pA20 SER 52 HA -0.11 0.01 0.14 -0.75 4.49 3.77 2p0pA20 SER 52 HB2 -0.05 -0.07 -0.09 -0.04 3.95 3.70 2p0pA20 SER 52 HB3 -0.06 -0.01 -0.09 -0.04 3.93 3.71 2p0pA20 ARG 53 H -0.04 0.25 -0.19 -0.55 8.46 7.93 2p0pA20 ARG 53 HA -0.04 0.17 0.38 -0.75 4.34 4.10 2p0pA20 ARG 53 HB2 -0.02 -0.03 -0.13 -0.04 1.90 1.67 2p0pA20 ARG 53 HB3 -0.02 -0.09 0.11 -0.04 1.80 1.75 2p0pA20 ARG 53 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.54 2p0pA20 ARG 53 HG3 -0.04 0.20 0.03 -0.04 1.67 1.81 2p0pA20 ARG 53 HD2 -0.05 -0.18 -0.61 -0.04 3.22 2.34 2p0pA20 ARG 53 HD3 -0.03 -0.03 -0.18 -0.04 3.22 2.94 2p0pA20 LYS 54 H -0.01 0.14 0.03 -0.55 8.42 8.02 2p0pA20 LYS 54 HA -0.00 0.16 0.64 -0.75 4.32 4.36 2p0pA20 LYS 54 HB2 -0.00 0.00 0.12 -0.04 1.87 1.96 2p0pA20 LYS 54 HB3 -0.00 -0.02 0.20 -0.04 1.79 1.93 2p0pA20 LYS 54 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.44 2p0pA20 LYS 54 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2p0pA20 LYS 54 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 2p0pA20 LYS 54 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 2p0pA20 LYS 54 HE2 -0.00 -0.02 0.06 -0.04 2.99 2.99 2p0pA20 LYS 54 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.98 2p0pA20 THR 55 H -0.01 0.75 0.06 -0.55 8.28 8.53 2p0pA20 THR 55 HA -0.01 0.11 0.46 -0.75 4.39 4.20 2p0pA20 THR 55 HB -0.01 0.14 -0.23 -0.04 4.32 4.18 2p0pA20 THR 55 HG23 -0.02 -0.03 -0.22 -0.04 1.22 0.91 2p0pA20 SER 56 H -0.01 0.12 0.13 -0.55 8.46 8.16 2p0pA20 SER 56 HA -0.00 0.15 0.49 -0.75 4.49 4.37 2p0pA20 SER 56 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.92 2p0pA20 SER 56 HB3 -0.00 0.04 0.08 -0.04 3.93 4.01 2p0pA20 THR 57 H -0.01 -0.07 -0.18 -0.55 8.28 7.46 2p0pA20 THR 57 HA -0.01 0.07 0.39 -0.75 4.39 4.09 2p0pA20 THR 57 HB -0.03 -0.05 -0.06 -0.04 4.32 4.14 2p0pA20 THR 57 HG23 -0.02 0.04 -0.00 -0.04 1.22 1.19 2p0pA20 ILE 58 H -0.02 0.18 0.19 -0.55 8.25 8.06 2p0pA20 ILE 58 HA -0.04 0.21 0.90 -0.75 4.18 4.50 2p0pA20 ILE 58 HB -0.01 -0.07 -0.01 -0.04 1.89 1.76 2p0pA20 ILE 58 HG12 -0.00 0.08 -0.22 -0.04 1.49 1.31 2p0pA20 ILE 58 HG13 -0.00 0.10 -0.41 -0.04 1.21 0.85 2p0pA20 ILE 58 HG23 -0.00 -0.00 -0.52 -0.04 0.93 0.36 2p0pA20 ILE 58 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 2p0pA20 GLU 59 H -0.09 0.93 0.13 -0.55 8.60 9.02 2p0pA20 GLU 59 HA -0.06 0.08 0.76 -0.75 4.29 4.30 2p0pA20 GLU 59 HB2 -0.19 0.08 0.12 -0.04 2.09 2.05 2p0pA20 GLU 59 HB3 -0.15 -0.02 -0.01 -0.04 1.99 1.77 2p0pA20 GLU 59 HG2 -0.08 0.02 -0.01 -0.04 2.34 2.23 2p0pA20 GLU 59 HG3 -0.09 -0.06 -0.12 -0.04 2.34 2.02 2p0pA20 GLU 60 H -0.03 0.20 -0.02 -0.55 8.60 8.20 2p0pA20 GLU 60 HA 0.02 0.22 0.70 -0.75 4.29 4.48 2p0pA20 GLU 60 HB2 0.00 -0.00 0.15 -0.04 2.09 2.20 2p0pA20 GLU 60 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 2p0pA20 GLU 60 HG2 0.02 0.02 -0.11 -0.04 2.34 2.24 2p0pA20 GLU 60 HG3 0.00 0.02 -0.12 -0.04 2.34 2.20 2p0pA20 LYS 61 H 0.02 0.73 0.24 -0.55 8.42 8.86 2p0pA20 LYS 61 HA 0.00 0.12 0.72 -0.75 4.32 4.41 2p0pA20 LYS 61 HB2 -0.12 0.05 -0.04 -0.04 1.87 1.72 2p0pA20 LYS 61 HB3 0.03 -0.02 0.16 -0.04 1.79 1.92 2p0pA20 LYS 61 HG2 0.09 0.01 -0.28 -0.04 1.46 1.24 2p0pA20 LYS 61 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.36 2p0pA20 LYS 61 HD2 -0.09 0.01 -0.06 -0.04 1.69 1.51 2p0pA20 LYS 61 HD3 0.01 -0.09 -0.08 -0.04 1.68 1.48 2p0pA20 LYS 61 HE2 -0.21 0.05 -0.06 -0.04 2.99 2.73 2p0pA20 LYS 61 HE3 -0.26 0.01 -0.05 -0.04 2.99 2.65 2p0pA20 THR 62 H 0.04 0.19 0.16 -0.55 8.28 8.12 2p0pA20 THR 62 HA 0.07 0.18 0.76 -0.75 4.39 4.65 2p0pA20 THR 62 HB 0.04 -0.06 -0.01 -0.04 4.32 4.25 2p0pA20 THR 62 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 2p0pA20 VAL 63 H 0.06 0.78 0.42 -0.55 8.24 8.95 2p0pA20 VAL 63 HA 0.06 0.08 1.01 -0.75 4.13 4.52 2p0pA20 VAL 63 HB 0.03 -0.00 -0.17 -0.04 2.12 1.93 2p0pA20 VAL 63 HG13 0.23 0.01 -0.34 -0.04 0.97 0.83 2p0pA20 VAL 63 HG23 0.05 -0.02 -0.24 -0.04 0.95 0.69 2p0pA20 GLU 64 H 0.01 0.54 0.37 -0.55 8.60 8.97 2p0pA20 GLU 64 HA -0.06 0.18 1.08 -0.75 4.29 4.74 2p0pA20 GLU 64 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 2p0pA20 GLU 64 HB3 -0.01 -0.08 0.24 -0.04 1.99 2.10 2p0pA20 GLU 64 HG2 -0.03 0.00 -0.16 -0.04 2.34 2.11 2p0pA20 GLU 64 HG3 -0.01 0.12 0.05 -0.04 2.34 2.46 2p0pA20 VAL 65 H -0.31 0.64 0.14 -0.55 8.24 8.16 2p0pA20 VAL 65 HA -0.28 0.15 0.75 -0.75 4.13 3.99 2p0pA20 VAL 65 HB -2.00 -0.05 -0.06 -0.04 2.12 -0.03 2p0pA20 VAL 65 HG13 -0.46 -0.00 -0.16 -0.04 0.97 0.31 2p0pA20 VAL 65 HG23 -0.41 -0.01 -0.31 -0.04 0.95 0.17 2p0pA20 LEU 66 H -0.16 0.61 0.29 -0.55 8.37 8.57 2p0pA20 LEU 66 HA -0.02 0.06 0.38 -0.75 4.35 4.01 2p0pA20 LEU 66 HB2 -0.09 -0.01 -0.04 -0.04 1.64 1.47 2p0pA20 LEU 66 HB3 -0.04 0.02 0.00 -0.04 1.64 1.58 2p0pA20 LEU 66 HG -0.06 0.00 -0.13 -0.04 1.64 1.41 2p0pA20 LEU 66 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2p0pA20 LEU 66 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 2p0pA20 GLY 67 H -0.19 0.27 0.08 -0.55 8.43 8.05 2p0pA20 GLY 67 HA2 -0.48 0.05 0.31 -0.51 4.01 3.37 2p0pA20 GLY 67 HA3 -0.67 0.18 0.41 -0.51 4.01 3.41 2p0pA20 MET 68 H -0.43 0.18 0.17 -0.55 8.47 7.84 2p0pA20 MET 68 HA -0.09 0.07 0.83 -0.75 4.52 4.58 2p0pA20 MET 68 HB2 -0.12 0.01 0.14 -0.04 2.15 2.13 2p0pA20 MET 68 HB3 0.08 0.10 0.18 -0.04 2.03 2.34 2p0pA20 MET 68 HG2 -0.12 -0.05 0.04 -0.04 2.63 2.45 2p0pA20 MET 68 HG3 -0.22 0.01 0.10 -0.04 2.56 2.41 2p0pA20 MET 68 HE3 -0.09 -0.00 0.08 -0.04 2.10 2.05 2p0pA20 ALA 69 H 0.02 0.55 0.15 -0.55 8.40 8.57 2p0pA20 ALA 69 HA -0.04 0.08 0.45 -0.75 4.34 4.07 2p0pA20 ALA 69 HB3 -0.01 -0.02 -0.14 -0.04 1.41 1.20 2p0pA20 PRO 70 HA -0.05 0.12 0.46 -0.51 4.44 4.46 2p0pA20 PRO 70 HB2 -0.09 -0.10 0.02 -0.04 2.28 2.07 2p0pA20 PRO 70 HB3 -0.06 0.06 0.10 -0.04 2.02 2.07 2p0pA20 PRO 70 HG2 -0.06 0.06 0.05 -0.04 2.03 2.05 2p0pA20 PRO 70 HG3 -0.04 0.11 0.07 -0.04 2.03 2.13 2p0pA20 PRO 70 HD2 -0.07 0.06 0.15 -0.04 3.68 3.78 2p0pA20 PRO 70 HD3 -0.05 0.19 0.15 -0.04 3.65 3.89 2p0pA20 ASP 71 H -0.20 0.20 0.16 -0.55 8.40 8.02 2p0pA20 ASP 71 HA -0.75 0.12 0.34 -0.75 4.63 3.59 2p0pA20 ASP 71 HB2 -0.64 0.06 0.05 -0.04 2.71 2.15 2p0pA20 ASP 71 HB3 -0.56 0.06 0.12 -0.04 2.70 2.28 2p0pA20 ASP 72 H -0.14 0.04 -0.34 -0.55 8.40 7.41 2p0pA20 ASP 72 HA -0.09 0.10 0.28 -0.75 4.63 4.16 2p0pA20 ASP 72 HB2 -0.07 0.01 0.04 -0.04 2.71 2.64 2p0pA20 ASP 72 HB3 -0.08 -0.03 -0.02 -0.04 2.70 2.53 2p0pA20 GLU 73 H -0.13 0.31 -0.38 -0.55 8.60 7.86 2p0pA20 GLU 73 HA -0.14 0.12 0.63 -0.75 4.29 4.15 2p0pA20 GLU 73 HB2 -0.17 0.11 0.03 -0.04 2.09 2.02 2p0pA20 GLU 73 HB3 -0.57 -0.02 -0.05 -0.04 1.99 1.31 2p0pA20 GLU 73 HG2 -0.17 -0.05 -0.06 -0.04 2.34 2.02 2p0pA20 GLU 73 HG3 -0.27 -0.02 -0.03 -0.04 2.34 1.98 2p0pA20 CYS 74 H -0.10 0.26 -0.20 -0.55 8.50 7.91 2p0pA20 CYS 74 HA 0.17 0.28 0.38 -0.75 4.58 4.66 2p0pA20 CYS 74 HB2 -0.34 0.03 0.08 -0.04 2.97 2.71 2p0pA20 CYS 74 HB3 0.03 -0.03 0.18 -0.04 2.97 3.11 2p0pA20 LEU 75 H 0.00 0.26 -0.95 -0.55 8.37 7.15 2p0pA20 LEU 75 HA -0.01 0.06 0.44 -0.75 4.35 4.09 2p0pA20 LEU 75 HB2 -0.01 0.18 -0.01 -0.04 1.64 1.76 2p0pA20 LEU 75 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.55 2p0pA20 LEU 75 HG -0.01 -0.03 0.01 -0.04 1.64 1.56 2p0pA20 LEU 75 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 2p0pA20 LEU 75 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 2p0pA20 LYS 76 H 0.14 0.07 -0.28 -0.55 8.42 7.79 2p0pA20 LYS 76 HA 0.18 0.15 0.79 -0.75 4.32 4.68 2p0pA20 LYS 76 HB2 0.15 0.00 -0.00 -0.04 1.87 1.97 2p0pA20 LYS 76 HB3 0.11 -0.00 -0.18 -0.04 1.79 1.67 2p0pA20 LYS 76 HG2 0.21 0.14 0.12 -0.04 1.46 1.88 2p0pA20 LYS 76 HG3 0.29 -0.02 -0.08 -0.04 1.46 1.61 2p0pA20 LYS 76 HD2 0.14 -0.02 -0.04 -0.04 1.69 1.73 2p0pA20 LYS 76 HD3 0.09 -0.02 -0.03 -0.04 1.68 1.68 2p0pA20 LYS 76 HE2 0.29 -0.04 -0.02 -0.04 2.99 3.18 2p0pA20 LYS 76 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.98 2p0pA20 ASP 77 H 0.20 0.21 0.13 -0.55 8.40 8.39 2p0pA20 ASP 77 HA 0.30 0.14 0.61 -0.75 4.63 4.93 2p0pA20 ASP 77 HB2 0.18 0.14 -0.22 -0.04 2.71 2.77 2p0pA20 ASP 77 HB3 -0.06 -0.02 -0.10 -0.04 2.70 2.48 2p0pA20 MET 78 H -0.02 0.14 0.14 -0.55 8.47 8.18 2p0pA20 MET 78 HA -0.22 0.17 0.70 -0.75 4.52 4.41 2p0pA20 MET 78 HB2 -0.69 -0.09 0.13 -0.04 2.15 1.46 2p0pA20 MET 78 HB3 -0.51 0.05 0.01 -0.04 2.03 1.53 2p0pA20 MET 78 HG2 -2.11 -0.01 -0.01 -0.04 2.63 0.45 2p0pA20 MET 78 HG3 -1.97 0.03 -0.02 -0.04 2.56 0.55 2p0pA20 MET 78 HE3 -0.25 0.06 -0.19 -0.04 2.10 1.69 2p0pA20 TYR 79 H 0.05 0.27 0.25 -0.55 8.29 8.31 2p0pA20 TYR 79 HA -0.11 0.12 1.03 -0.75 4.56 4.85 2p0pA20 TYR 79 HB2 -0.06 -0.02 -0.04 -0.04 3.06 2.90 2p0pA20 TYR 79 HB3 -0.08 0.04 -0.04 -0.04 2.98 2.86 2p0pA20 TYR 79 HD2 -0.05 0.06 -0.39 -0.04 7.15 6.73 2p0pA20 TYR 79 HE2 0.03 0.03 -0.11 -0.04 6.85 6.76 2p0pA20 VAL 80 H -0.03 0.76 0.35 -0.55 8.24 8.77 2p0pA20 VAL 80 HA -0.07 0.07 1.02 -0.75 4.13 4.39 2p0pA20 VAL 80 HB -0.16 0.13 -0.05 -0.04 2.12 2.00 2p0pA20 VAL 80 HG13 -0.04 -0.02 -0.31 -0.04 0.97 0.56 2p0pA20 VAL 80 HG23 -0.18 -0.04 -0.24 -0.04 0.95 0.45 2p0pA20 GLU 81 H -0.11 0.67 0.18 -0.55 8.60 8.79 2p0pA20 GLU 81 HA -0.05 0.19 0.94 -0.75 4.29 4.62 2p0pA20 GLU 81 HB2 -0.10 -0.02 0.03 -0.04 2.09 1.97 2p0pA20 GLU 81 HB3 -0.06 0.04 0.02 -0.04 1.99 1.95 2p0pA20 GLU 81 HG2 -0.05 0.00 -0.01 -0.04 2.34 2.24 2p0pA20 GLU 81 HG3 -0.07 0.00 -0.14 -0.04 2.34 2.10 2p0pA20 VAL 82 H -0.00 0.74 0.32 -0.55 8.24 8.74 2p0pA20 VAL 82 HA -0.07 0.27 1.00 -0.75 4.13 4.57 2p0pA20 VAL 82 HB 0.04 -0.00 -0.23 -0.04 2.12 1.88 2p0pA20 VAL 82 HG13 -0.18 -0.00 -0.43 -0.04 0.97 0.32 2p0pA20 VAL 82 HG23 0.03 -0.02 -0.32 -0.04 0.95 0.60 2p0pA20 ALA 83 H -0.00 0.68 0.38 -0.55 8.40 8.91 2p0pA20 ALA 83 HA 0.07 0.24 1.07 -0.75 4.34 4.97 2p0pA20 ALA 83 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2p0pA20 ASP 84 H 0.16 0.51 0.16 -0.55 8.40 8.68 2p0pA20 ASP 84 HA 0.14 0.21 0.52 -0.75 4.63 4.75 2p0pA20 ASP 84 HB2 0.30 0.11 0.02 -0.04 2.71 3.11 2p0pA20 ASP 84 HB3 0.24 -0.02 0.20 -0.04 2.70 3.07 2p0pA20 ILE 85 H 0.06 0.52 0.20 -0.55 8.25 8.48 2p0pA20 ILE 85 HA 0.04 0.01 0.51 -0.75 4.18 3.99 2p0pA20 ILE 85 HB 0.03 0.05 0.09 -0.04 1.89 2.02 2p0pA20 ILE 85 HG12 0.04 -0.08 -0.21 -0.04 1.49 1.19 2p0pA20 ILE 85 HG13 0.04 0.04 -0.41 -0.04 1.21 0.83 2p0pA20 ILE 85 HG23 0.03 0.03 0.04 -0.04 0.93 0.98 2p0pA20 ILE 85 HD13 0.02 0.02 -0.17 -0.04 0.88 0.72 2p0pA20 GLY 86 H 0.05 0.16 -0.43 -0.55 8.43 7.67 2p0pA20 GLY 86 HA2 0.03 0.16 0.66 -0.51 4.01 4.34 2p0pA20 GLY 86 HA3 0.03 -0.06 0.35 -0.51 4.01 3.83 2p0pA20 GLY 87 H 0.05 0.15 -0.05 -0.55 8.43 8.02 2p0pA20 GLY 87 HA2 0.02 0.21 0.82 -0.51 4.01 4.55 2p0pA20 GLY 87 HA3 0.02 -0.02 0.19 -0.51 4.01 3.69 2p0pA20 LYS 88 H 0.06 0.39 0.33 -0.55 8.42 8.65 2p0pA20 LYS 88 HA 0.05 0.23 0.85 -0.75 4.32 4.69 2p0pA20 LYS 88 HB2 0.12 -0.07 0.08 -0.04 1.87 1.97 2p0pA20 LYS 88 HB3 0.06 -0.04 -0.00 -0.04 1.79 1.77 2p0pA20 LYS 88 HG2 0.13 -0.05 -0.35 -0.04 1.46 1.15 2p0pA20 LYS 88 HG3 0.21 -0.01 -0.08 -0.04 1.46 1.53 2p0pA20 LYS 88 HD2 0.05 0.20 0.09 -0.04 1.69 1.99 2p0pA20 LYS 88 HD3 0.09 0.00 -0.04 -0.04 1.68 1.68 2p0pA20 LYS 88 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 2p0pA20 LYS 88 HE3 0.04 -0.05 0.03 -0.04 2.99 2.97 2p0pA20 ASP 89 H 0.06 0.46 0.12 -0.55 8.40 8.49 2p0pA20 ASP 89 HA 0.04 -0.05 0.14 -0.75 4.63 4.01 2p0pA20 ASP 89 HB2 0.03 0.06 -0.00 -0.04 2.71 2.75 2p0pA20 ASP 89 HB3 0.02 0.17 0.07 -0.04 2.70 2.91 2p0pA20 ASP 90 H 0.02 0.58 -0.70 -0.55 8.40 7.76 2p0pA20 ASP 90 HA 0.00 0.15 0.49 -0.75 4.63 4.52 2p0pA20 ASP 90 HB2 0.01 0.03 0.04 -0.04 2.71 2.74 2p0pA20 ASP 90 HB3 0.01 0.03 0.04 -0.04 2.70 2.73 2p0pA20 ASP 91 H 0.01 0.04 -0.28 -0.55 8.40 7.63 2p0pA20 ASP 91 HA -0.09 0.22 0.80 -0.75 4.63 4.82 2p0pA20 ASP 91 HB2 -0.05 0.04 -0.16 -0.04 2.71 2.51 2p0pA20 ASP 91 HB3 -0.06 -0.07 -0.06 -0.04 2.70 2.47 2p0pA20 VAL 92 H -0.26 0.25 0.20 -0.55 8.24 7.88 2p0pA20 VAL 92 HA -0.03 0.19 1.01 -0.75 4.13 4.54 2p0pA20 VAL 92 HB -0.11 -0.00 0.03 -0.04 2.12 2.00 2p0pA20 VAL 92 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.78 2p0pA20 VAL 92 HG23 -0.04 0.00 -0.25 -0.04 0.95 0.62 2p0pA20 TYR 93 H 0.12 0.75 0.41 -0.55 8.29 9.02 2p0pA20 TYR 93 HA 0.04 0.14 0.71 -0.75 4.56 4.70 2p0pA20 TYR 93 HB2 0.18 -0.00 -0.04 -0.04 3.06 3.16 2p0pA20 TYR 93 HB3 0.17 0.00 0.17 -0.04 2.98 3.28 2p0pA20 TYR 93 HD2 0.08 -0.01 -0.07 -0.04 7.15 7.11 2p0pA20 TYR 93 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.72 2p0pA20 THR 94 H 0.24 0.26 0.22 -0.55 8.28 8.45 2p0pA20 THR 94 HA -0.02 0.24 1.01 -0.75 4.39 4.87 2p0pA20 THR 94 HB 0.02 -0.01 0.05 -0.04 4.32 4.35 2p0pA20 THR 94 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 2p0pA20 ALA 95 H -0.17 0.73 0.32 -0.55 8.40 8.73 2p0pA20 ALA 95 HA -0.85 0.16 0.73 -0.75 4.34 3.62 2p0pA20 ALA 95 HB3 -1.37 0.02 -0.16 -0.04 1.41 -0.14 2p0pA20 LYS 96 H -0.47 0.20 0.08 -0.55 8.42 7.68 2p0pA20 LYS 96 HA -0.39 0.17 0.71 -0.75 4.32 4.06 2p0pA20 LYS 96 HB2 -0.10 -0.01 0.07 -0.04 1.87 1.79 2p0pA20 LYS 96 HB3 -0.16 -0.01 -0.02 -0.04 1.79 1.56 2p0pA20 LYS 96 HG2 -0.21 0.05 -0.04 -0.04 1.46 1.22 2p0pA20 LYS 96 HG3 0.10 -0.04 -0.03 -0.04 1.46 1.45 2p0pA20 LYS 96 HD2 0.08 0.04 -0.06 -0.04 1.69 1.70 2p0pA20 LYS 96 HD3 0.14 0.05 -0.04 -0.04 1.68 1.79 2p0pA20 LYS 96 HE2 0.36 0.02 -0.01 -0.04 2.99 3.32 2p0pA20 LYS 96 HE3 0.34 -0.09 0.03 -0.04 2.99 3.23 2p0pA20 LEU 97 H -0.20 0.64 0.28 -0.55 8.37 8.54 2p0pA20 LEU 97 HA -0.10 0.06 0.41 -0.75 4.35 3.96 2p0pA20 LEU 97 HB2 -0.09 -0.01 -0.15 -0.04 1.64 1.34 2p0pA20 LEU 97 HB3 -0.11 0.01 -0.03 -0.04 1.64 1.47 2p0pA20 LEU 97 HG 0.09 0.06 -0.20 -0.04 1.64 1.55 2p0pA20 LEU 97 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 2p0pA20 LEU 97 HD23 -0.13 0.00 -0.11 -0.04 0.89 0.62 2p0pA20 SER 98 H 0.05 0.16 -0.08 -0.55 8.46 8.04 2p0pA20 SER 98 HA 0.08 0.10 0.33 -0.75 4.49 4.24 2p0pA20 SER 98 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.85 2p0pA20 SER 98 HB3 -0.03 0.09 0.09 -0.04 3.93 4.04 2p0pA20 ASP 99 H -0.08 0.29 -0.90 -0.55 8.40 7.17 2p0pA20 ASP 99 HA 0.07 0.22 0.73 -0.75 4.63 4.90 2p0pA20 ASP 99 HB2 0.09 -0.05 -0.16 -0.04 2.71 2.55 2p0pA20 ASP 99 HB3 0.04 -0.03 0.01 -0.04 2.70 2.67 2p0pA20 ILE 100 H -0.02 0.48 -0.05 -0.55 8.25 8.11 2p0pA20 ILE 100 HA 0.07 0.15 0.99 -0.75 4.18 4.63 2p0pA20 ILE 100 HB -0.09 0.06 0.06 -0.04 1.89 1.87 2p0pA20 ILE 100 HG12 -0.01 -0.01 -0.31 -0.04 1.49 1.12 2p0pA20 ILE 100 HG13 -0.40 0.00 -0.28 -0.04 1.21 0.49 2p0pA20 ILE 100 HG23 0.05 -0.03 -0.35 -0.04 0.93 0.56 2p0pA20 ILE 100 HD13 -0.29 -0.02 -0.29 -0.04 0.88 0.23 2p0pA20 GLU 101 H 0.08 0.54 0.24 -0.55 8.60 8.92 2p0pA20 GLU 101 HA 0.05 0.13 0.81 -0.75 4.29 4.53 2p0pA20 GLU 101 HB2 0.06 0.06 -0.01 -0.04 2.09 2.16 2p0pA20 GLU 101 HB3 0.07 -0.03 0.19 -0.04 1.99 2.18 2p0pA20 GLU 101 HG2 0.06 -0.01 -0.19 -0.04 2.34 2.16 2p0pA20 GLU 101 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 2p0pA20 ALA 102 H 0.07 0.17 0.10 -0.55 8.40 8.19 2p0pA20 ALA 102 HA 0.21 0.13 0.62 -0.75 4.34 4.55 2p0pA20 ALA 102 HB3 0.06 0.00 0.03 -0.04 1.41 1.47 2p0pA20 ILE 103 H 0.17 0.74 0.43 -0.55 8.25 9.04 2p0pA20 ILE 103 HA 0.06 0.10 0.84 -0.75 4.18 4.43 2p0pA20 ILE 103 HB 0.08 -0.01 -0.14 -0.04 1.89 1.78 2p0pA20 ILE 103 HG12 0.05 0.04 -0.13 -0.04 1.49 1.41 2p0pA20 ILE 103 HG13 0.07 0.01 -0.58 -0.04 1.21 0.67 2p0pA20 ILE 103 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 2p0pA20 ILE 103 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 2p0pA20 ASP 104 H 0.04 0.17 0.14 -0.55 8.40 8.21 2p0pA20 ASP 104 HA 0.03 0.05 0.33 -0.75 4.63 4.29 2p0pA20 ASP 104 HB2 0.04 -0.04 -0.05 -0.04 2.71 2.63 2p0pA20 ASP 104 HB3 0.06 0.10 -0.04 -0.04 2.70 2.78 2p0pA20 VAL 105 H 0.03 -0.04 -0.46 -0.55 8.24 7.22 2p0pA20 VAL 105 HA -0.02 0.17 0.61 -0.75 4.13 4.14 2p0pA20 VAL 105 HB -0.18 -0.06 0.04 -0.04 2.12 1.87 2p0pA20 VAL 105 HG13 -0.26 0.05 -0.04 -0.04 0.97 0.69 2p0pA20 VAL 105 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 2p0pA20 ASP 106 H -0.09 0.11 0.18 -0.55 8.40 8.06 2p0pA20 ASP 106 HA -0.03 0.19 0.64 -0.75 4.63 4.68 2p0pA20 ASP 106 HB2 -0.04 0.19 0.19 -0.04 2.71 3.00 2p0pA20 ASP 106 HB3 -0.07 -0.09 0.15 -0.04 2.70 2.65 2p0pA20 ASP 107 H -0.02 0.23 0.17 -0.55 8.40 8.23 2p0pA20 ASP 107 HA -0.02 0.10 0.36 -0.75 4.63 4.32 2p0pA20 ASP 107 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 2p0pA20 ASP 107 HB3 -0.01 -0.00 0.16 -0.04 2.70 2.81 2p0pA20 ASP 108 H -0.03 0.13 -0.12 -0.55 8.40 7.83 2p0pA20 ASP 108 HA -0.01 0.10 0.30 -0.75 4.63 4.27 2p0pA20 ASP 108 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.73 2p0pA20 ASP 108 HB3 -0.03 0.11 0.03 -0.04 2.70 2.76 2p0pA20 THR 109 H -0.08 0.03 -0.44 -0.55 8.28 7.24 2p0pA20 THR 109 HA -0.14 0.14 0.44 -0.75 4.39 4.08 2p0pA20 THR 109 HB -0.18 0.05 0.16 -0.04 4.32 4.31 2p0pA20 THR 109 HG23 -0.54 0.02 -0.06 -0.04 1.22 0.60 2p0pA20 GLN 110 H -0.09 0.64 -0.10 -0.55 8.47 8.38 2p0pA20 GLN 110 HA -0.08 -0.01 0.30 -0.75 4.36 3.82 2p0pA20 GLN 110 HB2 -0.04 0.10 -0.02 -0.04 2.15 2.15 2p0pA20 GLN 110 HB3 -0.02 0.06 0.06 -0.04 2.02 2.09 2p0pA20 GLN 110 HG2 -0.02 -0.03 -0.01 -0.04 2.40 2.30 2p0pA20 GLN 110 HG3 -0.00 0.03 -0.04 -0.04 2.39 2.33 2p0pA20 GLN 110 HE21 -0.02 -0.03 0.06 -0.04 6.97 6.94 2p0pA20 GLN 110 HE22 -0.04 0.00 0.02 -0.04 7.69 7.64 2p0pA20 GLU 111 H -0.02 0.65 -0.12 -0.55 8.60 8.57 2p0pA20 GLU 111 HA 0.02 0.00 0.32 -0.75 4.29 3.87 2p0pA20 GLU 111 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 2p0pA20 GLU 111 HB3 0.05 -0.02 0.00 -0.04 1.99 1.98 2p0pA20 GLU 111 HG2 0.02 0.06 0.06 -0.04 2.34 2.43 2p0pA20 GLU 111 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.26 2p0pA20 ALA 112 H -0.00 0.41 -0.36 -0.55 8.40 7.90 2p0pA20 ALA 112 HA 0.15 0.02 0.41 -0.75 4.34 4.17 2p0pA20 ALA 112 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2p0pA20 ILE 113 H -0.03 0.54 -0.11 -0.55 8.25 8.10 2p0pA20 ILE 113 HA 0.08 0.00 0.38 -0.75 4.18 3.89 2p0pA20 ILE 113 HB -0.04 0.10 0.16 -0.04 1.89 2.06 2p0pA20 ILE 113 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.34 2p0pA20 ILE 113 HG13 -0.11 0.14 0.04 -0.04 1.21 1.24 2p0pA20 ILE 113 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 2p0pA20 ILE 113 HD13 -0.23 -0.04 -0.12 -0.04 0.88 0.46 2p0pA20 ALA 114 H -0.06 0.72 -0.02 -0.55 8.40 8.49 2p0pA20 ALA 114 HA -0.34 0.02 0.37 -0.75 4.34 3.63 2p0pA20 ALA 114 HB3 -0.26 0.01 0.08 -0.04 1.41 1.20 2p0pA20 ASP 115 H 0.00 0.63 -0.17 -0.55 8.40 8.32 2p0pA20 ASP 115 HA 0.16 -0.01 0.36 -0.75 4.63 4.39 2p0pA20 ASP 115 HB2 0.18 0.05 0.12 -0.04 2.71 3.02 2p0pA20 ASP 115 HB3 0.29 0.09 0.12 -0.04 2.70 3.16 2p0pA20 TRP 116 H 0.31 0.50 -0.21 -0.55 7.97 8.02 2p0pA20 TRP 116 HA -0.22 -0.00 0.54 -0.75 4.62 4.19 2p0pA20 TRP 116 HB2 -0.02 0.01 0.11 -0.04 3.23 3.30 2p0pA20 TRP 116 HB3 -0.09 0.17 0.18 -0.04 3.23 3.45 2p0pA20 TRP 116 HD1 -0.16 0.07 -0.14 -0.04 7.22 6.94 2p0pA20 TRP 116 HE1 -0.24 -0.13 0.02 -0.04 10.20 9.81 2p0pA20 TRP 116 HE3 -2.86 0.02 0.04 -0.04 7.59 4.75 2p0pA20 TRP 116 HZ2 -0.36 -0.12 0.10 -0.04 7.44 7.02 2p0pA20 TRP 116 HZ3 -2.06 0.01 -0.03 -0.04 7.13 5.01 2p0pA20 TRP 116 HH2 -0.79 0.11 -0.02 -0.04 7.19 6.45 2p0pA20 LEU 117 H -0.05 0.60 -0.09 -0.55 8.37 8.28 2p0pA20 LEU 117 HA -0.39 -0.00 0.42 -0.75 4.35 3.62 2p0pA20 LEU 117 HB2 -0.25 0.11 0.21 -0.04 1.64 1.67 2p0pA20 LEU 117 HB3 -0.11 -0.02 0.05 -0.04 1.64 1.51 2p0pA20 LEU 117 HG 0.01 0.02 0.04 -0.04 1.64 1.68 2p0pA20 LEU 117 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.79 2p0pA20 LEU 117 HD23 -0.05 -0.00 0.03 -0.04 0.89 0.83 2p0pA20 TYR 118 H -0.19 0.67 -0.05 -0.55 8.29 8.16 2p0pA20 TYR 118 HA -0.06 0.04 0.46 -0.75 4.56 4.25 2p0pA20 TYR 118 HB2 0.10 0.07 0.17 -0.04 3.06 3.36 2p0pA20 TYR 118 HB3 0.03 -0.07 0.03 -0.04 2.98 2.94 2p0pA20 TYR 118 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.07 2p0pA20 TYR 118 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.77 2p0pA20 TRP 119 H 0.23 0.65 -0.09 -0.55 7.97 8.22 2p0pA20 TRP 119 HA -0.04 -0.04 0.39 -0.75 4.62 4.18 2p0pA20 TRP 119 HB2 0.21 -0.02 0.14 -0.04 3.23 3.52 2p0pA20 TRP 119 HB3 -0.31 0.15 0.28 -0.04 3.23 3.31 2p0pA20 TRP 119 HD1 -1.67 0.09 -0.07 -0.04 7.22 5.53 2p0pA20 TRP 119 HE1 -0.72 0.05 -0.06 -0.04 10.20 9.43 2p0pA20 TRP 119 HE3 0.17 0.04 0.00 -0.04 7.59 7.76 2p0pA20 TRP 119 HZ2 -0.66 -0.08 -0.04 -0.04 7.44 6.62 2p0pA20 TRP 119 HZ3 -0.02 0.02 -0.04 -0.04 7.13 7.04 2p0pA20 TRP 119 HH2 -1.31 0.02 -0.04 -0.04 7.19 5.82 2p0pA20 LEU 120 H -0.51 0.61 -0.17 -0.55 8.37 7.75 2p0pA20 LEU 120 HA -0.72 -0.05 0.47 -0.75 4.35 3.30 2p0pA20 LEU 120 HB2 -0.58 0.18 0.22 -0.04 1.64 1.41 2p0pA20 LEU 120 HB3 -0.43 -0.01 0.00 -0.04 1.64 1.16 2p0pA20 LEU 120 HG -2.23 0.09 0.07 -0.04 1.64 -0.47 2p0pA20 LEU 120 HD13 -0.53 -0.03 0.04 -0.04 0.93 0.37 2p0pA20 LEU 120 HD23 -1.00 -0.02 0.04 -0.04 0.89 -0.13 2p0pA20 ALA 121 H -0.22 0.54 -0.09 -0.55 8.40 8.08 2p0pA20 ALA 121 HA -0.14 0.01 0.31 -0.75 4.34 3.77 2p0pA20 ALA 121 HB3 -0.05 0.02 0.17 -0.04 1.41 1.51 2p0pA20 ARG 122 H -0.22 0.41 -0.30 -0.55 8.46 7.80 2p0pA20 ARG 122 HA -0.14 0.07 0.19 -0.75 4.34 3.70 2p0pA20 ARG 122 HB2 -0.42 0.08 0.08 -0.04 1.90 1.60 2p0pA20 ARG 122 HB3 -0.22 -0.08 0.06 -0.04 1.80 1.52 2p0pA20 ARG 122 HG2 -0.09 -0.16 0.16 -0.04 1.67 1.54 2p0pA20 ARG 122 HG3 -0.09 0.15 0.04 -0.04 1.67 1.73 2p0pA20 ARG 122 HD2 -0.08 0.08 0.14 -0.04 3.22 3.32 2p0pA20 ARG 122 HD3 0.01 -0.11 0.04 -0.04 3.22 3.13 2p0pA20 GLY 123 H -0.28 0.52 -0.39 -0.55 8.43 7.73 2p0pA20 GLY 123 HA2 -0.15 0.02 0.25 -0.51 4.01 3.63 2p0pA20 GLY 123 HA3 -0.18 0.07 0.64 -0.51 4.01 4.03 2p0pA20 TYR 124 H -0.56 0.22 0.13 -0.55 8.29 7.54 2p0pA20 TYR 124 HA -1.03 -0.07 0.33 -0.75 4.56 3.04 2p0pA20 TYR 124 HB2 -0.35 -0.02 0.05 -0.04 3.06 2.69 2p0pA20 TYR 124 HB3 -0.18 0.16 0.20 -0.04 2.98 3.12 2p0pA20 TYR 124 HD2 0.10 -0.09 -0.08 -0.04 7.15 7.05 2p0pA20 TYR 124 HE2 0.40 -0.01 0.02 -0.04 6.85 7.22 2p0pA20 LYS 125 H -1.09 0.07 -0.00 -0.55 8.42 6.85 2p0pA20 LYS 125 HA -0.17 0.11 0.15 -0.75 4.32 3.65 2p0pA20 LYS 125 HB2 -0.36 -0.08 0.03 -0.04 1.87 1.42 2p0pA20 LYS 125 HB3 -0.04 0.00 -0.06 -0.04 1.79 1.65 2p0pA20 LYS 125 HG2 -0.93 -0.01 0.01 -0.04 1.46 0.49 2p0pA20 LYS 125 HG3 -0.24 -0.02 -0.02 -0.04 1.46 1.13 2p0pA20 LYS 125 HD2 -0.12 -0.00 -0.04 -0.04 1.69 1.49 2p0pA20 LYS 125 HD3 -0.28 0.05 -0.16 -0.04 1.68 1.25 2p0pA20 LYS 125 HE2 -0.13 0.05 -0.04 -0.04 2.99 2.82 2p0pA20 LYS 125 HE3 -0.24 0.01 -0.05 -0.04 2.99 2.67 2p0pA20 PHE 126 H 0.24 0.00 -0.22 -0.55 8.34 7.81 2p0pA20 PHE 126 HA 0.19 0.10 0.15 -0.75 4.62 4.31 2p0pA20 PHE 126 HB2 0.52 0.06 -0.02 -0.04 3.15 3.67 2p0pA20 PHE 126 HB3 0.27 -0.08 -0.00 -0.04 3.06 3.21 2p0pA20 PHE 126 HD2 0.48 0.04 -0.14 -0.04 7.28 7.62 2p0pA20 PHE 126 HE2 0.26 0.03 -0.09 -0.04 7.38 7.54 2p0pA20 PHE 126 HZ 0.18 0.01 -0.09 -0.04 7.32 7.38