============================================================================= 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 1.361 -23.800 8.723 -99.200 -91.000 TRP 32 1.040 -6.445 -19.421 -4.079 -99.200 -91.000 TRP6 32 1.020 -6.558 -17.687 -2.427 -99.200 -91.000 TYR 33 0.840 -15.981 -21.311 -8.439 -99.200 -91.000 TYR 34 0.840 -13.992 -26.700 -5.804 -99.200 -91.000 TYR 35 0.840 -11.400 -19.123 0.190 -99.200 -91.000 PHE 42 1.000 -23.522 -16.451 -4.878 -99.200 -91.000 PHE 44 1.000 -19.849 -9.241 -3.856 -99.200 -91.000 TRP 48 1.040 -14.024 -3.240 -13.186 -99.200 -91.000 TRP6 48 1.020 -15.027 -4.464 -14.985 -99.200 -91.000 TYR 79 0.840 -11.641 -13.940 -15.336 -99.200 -91.000 TYR 93 0.840 -21.256 -5.233 -19.733 -99.200 -91.000 TRP 116 1.040 -8.637 -12.485 -5.523 -99.200 -91.000 TRP6 116 1.020 -7.522 -14.385 -6.476 -99.200 -91.000 TYR 118 0.840 -5.211 -7.985 2.803 -99.200 -91.000 TRP 119 1.040 -3.559 -15.721 -3.985 -99.200 -91.000 TRP6 119 1.020 -1.753 -17.301 -3.896 -99.200 -91.000 TYR 124 0.840 -3.142 -15.561 -9.439 -99.200 -91.000 PHE 126 1.000 -1.625 -21.455 -7.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p0pA4 MET 1 HA -0.04 -0.01 0.22 -0.75 4.52 3.94 2p0pA4 MET 1 HB2 -0.03 -0.03 -0.00 -0.04 2.15 2.05 2p0pA4 MET 1 HB3 -0.03 -0.08 0.00 -0.04 2.03 1.88 2p0pA4 MET 1 HG2 -0.02 0.03 0.05 -0.04 2.63 2.64 2p0pA4 MET 1 HG3 -0.02 0.02 0.03 -0.04 2.56 2.55 2p0pA4 MET 1 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.02 2p0pA4 ALA 2 H -0.05 0.11 0.10 -0.55 8.40 8.01 2p0pA4 ALA 2 HA -0.07 0.28 0.20 -0.75 4.34 4.00 2p0pA4 ALA 2 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 2p0pA4 SER 3 H -0.04 0.01 -0.45 -0.55 8.46 7.43 2p0pA4 SER 3 HA -0.03 0.10 0.46 -0.75 4.49 4.26 2p0pA4 SER 3 HB2 -0.03 0.03 -0.05 -0.04 3.95 3.85 2p0pA4 SER 3 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.87 2p0pA4 VAL 4 H -0.05 0.53 -0.42 -0.55 8.24 7.74 2p0pA4 VAL 4 HA -0.10 -0.10 0.38 -0.75 4.13 3.55 2p0pA4 VAL 4 HB -0.08 0.14 0.11 -0.04 2.12 2.25 2p0pA4 VAL 4 HG13 -0.03 0.01 -0.01 -0.04 0.97 0.91 2p0pA4 VAL 4 HG23 -0.32 -0.03 -0.05 -0.04 0.95 0.50 2p0pA4 GLU 5 H -0.08 0.12 0.29 -0.55 8.60 8.38 2p0pA4 GLU 5 HA -0.04 -0.04 0.38 -0.75 4.29 3.83 2p0pA4 GLU 5 HB2 -0.03 0.19 -0.08 -0.04 2.09 2.13 2p0pA4 GLU 5 HB3 -0.01 -0.08 0.21 -0.04 1.99 2.07 2p0pA4 GLU 5 HG2 -0.10 -0.02 0.06 -0.04 2.34 2.24 2p0pA4 GLU 5 HG3 -0.25 -0.01 -0.13 -0.04 2.34 1.91 2p0pA4 ARG 6 H -0.02 0.54 -0.42 -0.55 8.46 8.00 2p0pA4 ARG 6 HA 0.02 0.12 0.21 -0.75 4.34 3.94 2p0pA4 ARG 6 HB2 0.00 -0.02 0.12 -0.04 1.90 1.95 2p0pA4 ARG 6 HB3 -0.01 0.22 -0.00 -0.04 1.80 1.96 2p0pA4 ARG 6 HG2 -0.02 0.09 0.05 -0.04 1.67 1.76 2p0pA4 ARG 6 HG3 -0.00 -0.09 -0.18 -0.04 1.67 1.35 2p0pA4 ARG 6 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2p0pA4 ARG 6 HD3 -0.02 0.12 -0.06 -0.04 3.22 3.22 2p0pA4 ASP 7 H 0.01 0.18 -0.83 -0.55 8.40 7.21 2p0pA4 ASP 7 HA 0.01 0.07 0.55 -0.75 4.63 4.51 2p0pA4 ASP 7 HB2 0.01 0.06 0.08 -0.04 2.71 2.81 2p0pA4 ASP 7 HB3 0.02 0.01 0.07 -0.04 2.70 2.75 2p0pA4 GLU 8 H 0.02 0.18 0.19 -0.55 8.60 8.44 2p0pA4 GLU 8 HA 0.05 0.13 0.28 -0.75 4.29 4.00 2p0pA4 GLU 8 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 2p0pA4 GLU 8 HB3 0.04 0.03 0.08 -0.04 1.99 2.09 2p0pA4 GLU 8 HG2 0.03 0.07 0.08 -0.04 2.34 2.47 2p0pA4 GLU 8 HG3 0.02 -0.01 0.14 -0.04 2.34 2.45 2p0pA4 THR 9 H 0.05 0.06 -0.37 -0.55 8.28 7.46 2p0pA4 THR 9 HA 0.14 0.08 0.44 -0.75 4.39 4.30 2p0pA4 THR 9 HB 0.05 -0.02 0.07 -0.04 4.32 4.38 2p0pA4 THR 9 HG23 0.04 0.01 -0.07 -0.04 1.22 1.16 2p0pA4 ARG 10 H 0.06 0.39 -0.16 -0.55 8.46 8.20 2p0pA4 ARG 10 HA 0.06 -0.00 0.43 -0.75 4.34 4.07 2p0pA4 ARG 10 HB2 0.06 -0.06 0.16 -0.04 1.90 2.01 2p0pA4 ARG 10 HB3 0.07 0.23 0.16 -0.04 1.80 2.22 2p0pA4 ARG 10 HG2 0.14 -0.01 -0.23 -0.04 1.67 1.52 2p0pA4 ARG 10 HG3 0.11 -0.10 0.02 -0.04 1.67 1.66 2p0pA4 ARG 10 HD2 0.08 -0.10 0.01 -0.04 3.22 3.17 2p0pA4 ARG 10 HD3 0.08 0.21 -0.08 -0.04 3.22 3.39 2p0pA4 GLU 11 H 0.09 0.28 -0.21 -0.55 8.60 8.22 2p0pA4 GLU 11 HA 0.14 0.05 0.28 -0.75 4.29 4.01 2p0pA4 GLU 11 HB2 0.10 0.04 0.10 -0.04 2.09 2.29 2p0pA4 GLU 11 HB3 0.11 -0.00 0.03 -0.04 1.99 2.08 2p0pA4 GLU 11 HG2 0.07 0.09 -0.14 -0.04 2.34 2.33 2p0pA4 GLU 11 HG3 0.06 -0.00 -0.04 -0.04 2.34 2.32 2p0pA4 HIS 12 H 0.16 0.58 -0.16 -0.55 8.41 8.45 2p0pA4 HIS 12 HA 0.03 0.02 0.44 -0.75 4.63 4.36 2p0pA4 HIS 12 HB2 0.02 -0.03 0.08 -0.04 3.26 3.29 2p0pA4 HIS 12 HB3 0.02 0.09 0.20 -0.04 3.20 3.46 2p0pA4 HIS 12 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 2p0pA4 HIS 12 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 2p0pA4 ARG 13 H -0.04 0.65 -0.06 -0.55 8.46 8.45 2p0pA4 ARG 13 HA -0.42 0.02 0.28 -0.75 4.34 3.46 2p0pA4 ARG 13 HB2 -0.04 0.06 0.17 -0.04 1.90 2.05 2p0pA4 ARG 13 HB3 -0.11 -0.05 -0.03 -0.04 1.80 1.58 2p0pA4 ARG 13 HG2 -0.08 -0.04 -0.00 -0.04 1.67 1.51 2p0pA4 ARG 13 HG3 0.01 0.07 0.08 -0.04 1.67 1.78 2p0pA4 ARG 13 HD2 0.03 -0.00 -0.15 -0.04 3.22 3.05 2p0pA4 ARG 13 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.11 2p0pA4 ILE 14 H -0.03 0.74 -0.04 -0.55 8.25 8.37 2p0pA4 ILE 14 HA -0.18 -0.03 0.31 -0.75 4.18 3.53 2p0pA4 ILE 14 HB 0.07 0.15 0.11 -0.04 1.89 2.18 2p0pA4 ILE 14 HG12 -0.16 -0.05 0.00 -0.04 1.49 1.25 2p0pA4 ILE 14 HG13 -0.10 -0.04 0.02 -0.04 1.21 1.05 2p0pA4 ILE 14 HG23 0.17 0.03 -0.03 -0.04 0.93 1.06 2p0pA4 ILE 14 HD13 0.46 0.01 -0.04 -0.04 0.88 1.28 2p0pA4 GLU 15 H -0.02 0.46 -0.27 -0.55 8.60 8.23 2p0pA4 GLU 15 HA -0.00 -0.02 0.38 -0.75 4.29 3.89 2p0pA4 GLU 15 HB2 0.08 0.02 0.12 -0.04 2.09 2.27 2p0pA4 GLU 15 HB3 0.02 0.16 0.20 -0.04 1.99 2.33 2p0pA4 GLU 15 HG2 0.07 -0.03 -0.02 -0.04 2.34 2.32 2p0pA4 GLU 15 HG3 0.02 0.00 -0.22 -0.04 2.34 2.11 2p0pA4 THR 16 H -0.16 0.61 -0.11 -0.55 8.28 8.07 2p0pA4 THR 16 HA -0.07 0.07 0.37 -0.75 4.39 4.00 2p0pA4 THR 16 HB -0.09 -0.06 0.16 -0.04 4.32 4.29 2p0pA4 THR 16 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.19 2p0pA4 GLU 17 H -0.18 0.22 -0.46 -0.55 8.60 7.64 2p0pA4 GLU 17 HA -0.15 0.13 0.84 -0.75 4.29 4.36 2p0pA4 GLU 17 HB2 -0.17 0.01 -0.15 -0.04 2.09 1.74 2p0pA4 GLU 17 HB3 -0.24 0.02 0.02 -0.04 1.99 1.75 2p0pA4 GLU 17 HG2 -0.26 -0.02 -0.19 -0.04 2.34 1.83 2p0pA4 GLU 17 HG3 -0.15 -0.00 0.06 -0.04 2.34 2.21 2p0pA4 ILE 18 H -0.33 0.50 0.20 -0.55 8.25 8.06 2p0pA4 ILE 18 HA -0.54 0.10 0.33 -0.75 4.18 3.32 2p0pA4 ILE 18 HB -0.83 0.08 0.08 -0.04 1.89 1.18 2p0pA4 ILE 18 HG12 -0.50 0.07 0.17 -0.04 1.49 1.19 2p0pA4 ILE 18 HG13 -0.96 -0.02 0.02 -0.04 1.21 0.21 2p0pA4 ILE 18 HG23 -1.81 -0.02 -0.05 -0.04 0.93 -0.99 2p0pA4 ILE 18 HD13 -0.83 -0.01 -0.10 -0.04 0.88 -0.11 2p0pA4 ILE 19 H -0.23 0.30 0.00 -0.55 8.25 7.78 2p0pA4 ILE 19 HA -0.12 0.08 0.76 -0.75 4.18 4.15 2p0pA4 ILE 19 HB -0.07 -0.04 0.10 -0.04 1.89 1.85 2p0pA4 ILE 19 HG12 -0.13 0.14 0.11 -0.04 1.49 1.57 2p0pA4 ILE 19 HG13 -0.00 0.08 -0.00 -0.04 1.21 1.25 2p0pA4 ILE 19 HG23 -0.23 -0.01 -0.20 -0.04 0.93 0.45 2p0pA4 ILE 19 HD13 0.16 -0.03 -0.11 -0.04 0.88 0.87 2p0pA4 VAL 20 H -0.10 0.18 -0.19 -0.55 8.24 7.58 2p0pA4 VAL 20 HA -0.03 0.13 0.42 -0.75 4.13 3.89 2p0pA4 VAL 20 HB -0.03 -0.02 -0.02 -0.04 2.12 2.01 2p0pA4 VAL 20 HG13 -0.06 0.02 -0.11 -0.04 0.97 0.78 2p0pA4 VAL 20 HG23 -0.06 0.02 -0.09 -0.04 0.95 0.78 2p0pA4 ASP 21 H -0.03 0.08 -0.32 -0.55 8.40 7.58 2p0pA4 ASP 21 HA -0.00 0.10 0.30 -0.75 4.63 4.27 2p0pA4 ASP 21 HB2 -0.00 0.01 0.01 -0.04 2.71 2.68 2p0pA4 ASP 21 HB3 0.04 0.01 -0.02 -0.04 2.70 2.68 2p0pA4 ALA 22 H -0.02 0.50 -0.53 -0.55 8.40 7.80 2p0pA4 ALA 22 HA -0.00 0.07 0.79 -0.75 4.34 4.44 2p0pA4 ALA 22 HB3 -0.03 -0.02 -0.28 -0.04 1.41 1.04 2p0pA4 GLU 23 H -0.02 0.00 0.17 -0.55 8.60 8.21 2p0pA4 GLU 23 HA 0.00 0.25 0.77 -0.75 4.29 4.55 2p0pA4 GLU 23 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 2p0pA4 GLU 23 HB3 0.01 0.11 -0.22 -0.04 1.99 1.85 2p0pA4 GLU 23 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.25 2p0pA4 GLU 23 HG3 0.01 -0.03 -0.14 -0.04 2.34 2.13 2p0pA4 ASP 24 H -0.05 0.03 0.20 -0.55 8.40 8.03 2p0pA4 ASP 24 HA -0.00 0.26 0.86 -0.75 4.63 5.00 2p0pA4 ASP 24 HB2 -0.00 0.15 0.00 -0.04 2.71 2.82 2p0pA4 ASP 24 HB3 -0.02 -0.10 0.14 -0.04 2.70 2.68 2p0pA4 LYS 25 H 0.00 0.28 0.17 -0.55 8.42 8.31 2p0pA4 LYS 25 HA -0.39 0.09 0.31 -0.75 4.32 3.57 2p0pA4 LYS 25 HB2 0.22 -0.05 0.17 -0.04 1.87 2.17 2p0pA4 LYS 25 HB3 0.18 0.12 0.18 -0.04 1.79 2.23 2p0pA4 LYS 25 HG2 0.06 0.06 -0.06 -0.04 1.46 1.47 2p0pA4 LYS 25 HG3 0.09 0.10 0.07 -0.04 1.46 1.68 2p0pA4 LYS 25 HD2 0.06 0.10 0.10 -0.04 1.69 1.91 2p0pA4 LYS 25 HD3 0.03 -0.21 0.17 -0.04 1.68 1.63 2p0pA4 LYS 25 HE2 0.04 0.04 0.03 -0.04 2.99 3.06 2p0pA4 LYS 25 HE3 0.04 0.07 0.04 -0.04 2.99 3.10 2p0pA4 GLU 26 H -0.02 0.04 -0.23 -0.55 8.60 7.85 2p0pA4 GLU 26 HA 0.02 0.34 0.58 -0.75 4.29 4.48 2p0pA4 GLU 26 HB2 -0.00 -0.08 0.12 -0.04 2.09 2.10 2p0pA4 GLU 26 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 2p0pA4 GLU 26 HG2 0.03 0.13 0.07 -0.04 2.34 2.53 2p0pA4 GLU 26 HG3 0.03 -0.07 0.05 -0.04 2.34 2.31 2p0pA4 GLU 27 H -0.04 0.06 -0.08 -0.55 8.60 7.99 2p0pA4 GLU 27 HA -0.03 0.10 0.43 -0.75 4.29 4.04 2p0pA4 GLU 27 HB2 -0.04 -0.11 0.22 -0.04 2.09 2.11 2p0pA4 GLU 27 HB3 -0.00 0.10 0.11 -0.04 1.99 2.15 2p0pA4 GLU 27 HG2 -0.01 -0.08 0.09 -0.04 2.34 2.30 2p0pA4 GLU 27 HG3 -0.00 0.03 0.09 -0.04 2.34 2.42 2p0pA4 ARG 28 H -0.16 0.55 -0.17 -0.55 8.46 8.12 2p0pA4 ARG 28 HA -0.09 0.06 0.50 -0.75 4.34 4.05 2p0pA4 ARG 28 HB2 -0.93 0.02 -0.04 -0.04 1.90 0.91 2p0pA4 ARG 28 HB3 -0.60 0.01 -0.04 -0.04 1.80 1.13 2p0pA4 ARG 28 HG2 -0.15 0.06 -0.14 -0.04 1.67 1.39 2p0pA4 ARG 28 HG3 -0.21 -0.12 -0.29 -0.04 1.67 1.00 2p0pA4 ARG 28 HD2 -0.25 -0.07 -0.30 -0.04 3.22 2.56 2p0pA4 ARG 28 HD3 -0.16 -0.00 -0.13 -0.04 3.22 2.89 2p0pA4 ALA 29 H -0.02 0.37 -0.27 -0.55 8.40 7.93 2p0pA4 ALA 29 HA 0.35 -0.03 0.47 -0.75 4.34 4.38 2p0pA4 ALA 29 HB3 0.14 0.06 0.05 -0.04 1.41 1.62 2p0pA4 MET 30 H -0.05 0.37 -0.25 -0.55 8.47 7.99 2p0pA4 MET 30 HA -0.31 0.02 0.53 -0.75 4.52 4.00 2p0pA4 MET 30 HB2 -0.15 0.13 0.17 -0.04 2.15 2.26 2p0pA4 MET 30 HB3 -0.72 -0.06 0.05 -0.04 2.03 1.27 2p0pA4 MET 30 HG2 -0.12 0.20 0.05 -0.04 2.63 2.72 2p0pA4 MET 30 HG3 -0.11 -0.06 -0.00 -0.04 2.56 2.35 2p0pA4 MET 30 HE3 -0.24 0.03 -0.24 -0.04 2.10 1.60 2p0pA4 GLY 31 H -0.03 0.46 -0.09 -0.55 8.43 8.23 2p0pA4 GLY 31 HA2 0.16 -0.03 0.45 -0.51 4.01 4.08 2p0pA4 GLY 31 HA3 -0.01 0.08 0.41 -0.51 4.01 3.98 2p0pA4 TRP 32 H 0.23 0.59 -0.08 -0.55 7.97 8.17 2p0pA4 TRP 32 HA 0.32 0.00 0.41 -0.75 4.62 4.60 2p0pA4 TRP 32 HB2 0.12 0.14 0.17 -0.04 3.23 3.62 2p0pA4 TRP 32 HB3 0.06 -0.08 -0.00 -0.04 3.23 3.17 2p0pA4 TRP 32 HD1 0.19 0.16 -0.11 -0.04 7.22 7.42 2p0pA4 TRP 32 HE1 -0.56 -0.01 -0.08 -0.04 10.20 9.50 2p0pA4 TRP 32 HE3 0.44 -0.03 0.02 -0.04 7.59 7.97 2p0pA4 TRP 32 HZ2 -1.45 0.02 -0.05 -0.04 7.44 5.91 2p0pA4 TRP 32 HZ3 0.39 -0.01 -0.08 -0.04 7.13 7.39 2p0pA4 TRP 32 HH2 -0.04 0.04 -0.07 -0.04 7.19 7.08 2p0pA4 TYR 33 H 0.19 0.63 -0.16 -0.55 8.29 8.41 2p0pA4 TYR 33 HA -0.11 -0.08 0.40 -0.75 4.56 4.02 2p0pA4 TYR 33 HB2 -0.13 0.09 0.14 -0.04 3.06 3.12 2p0pA4 TYR 33 HB3 -0.32 0.11 0.22 -0.04 2.98 2.94 2p0pA4 TYR 33 HD2 -0.11 0.03 -0.11 -0.04 7.15 6.92 2p0pA4 TYR 33 HE2 -0.00 0.10 -0.06 -0.04 6.85 6.85 2p0pA4 TYR 34 H 0.01 0.76 -0.08 -0.55 8.29 8.43 2p0pA4 TYR 34 HA 0.11 -0.04 0.29 -0.75 4.56 4.16 2p0pA4 TYR 34 HB2 0.08 0.13 0.21 -0.04 3.06 3.44 2p0pA4 TYR 34 HB3 0.06 -0.06 0.03 -0.04 2.98 2.98 2p0pA4 TYR 34 HD2 0.14 -0.02 -0.04 -0.04 7.15 7.18 2p0pA4 TYR 34 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 2p0pA4 TYR 35 H 0.23 0.53 0.02 -0.55 8.29 8.52 2p0pA4 TYR 35 HA 0.00 0.05 0.44 -0.75 4.56 4.30 2p0pA4 TYR 35 HB2 -0.06 -0.04 0.08 -0.04 3.06 3.01 2p0pA4 TYR 35 HB3 -0.08 0.10 0.15 -0.04 2.98 3.11 2p0pA4 TYR 35 HD2 -0.13 0.09 0.02 -0.04 7.15 7.10 2p0pA4 TYR 35 HE2 -0.06 -0.06 0.01 -0.04 6.85 6.71 2p0pA4 LEU 36 H -0.74 0.50 -0.16 -0.55 8.37 7.42 2p0pA4 LEU 36 HA -0.79 -0.02 0.36 -0.75 4.35 3.16 2p0pA4 LEU 36 HB2 -0.59 0.04 0.12 -0.04 1.64 1.18 2p0pA4 LEU 36 HB3 -0.41 0.10 0.20 -0.04 1.64 1.49 2p0pA4 LEU 36 HG -0.29 -0.03 -0.19 -0.04 1.64 1.09 2p0pA4 LEU 36 HD13 -0.15 -0.02 -0.05 -0.04 0.93 0.67 2p0pA4 LEU 36 HD23 -0.34 -0.02 -0.04 -0.04 0.89 0.45 2p0pA4 ASP 37 H -0.40 0.79 0.05 -0.55 8.40 8.29 2p0pA4 ASP 37 HA -0.18 -0.07 0.42 -0.75 4.63 4.05 2p0pA4 ASP 37 HB2 -0.88 -0.04 0.16 -0.04 2.71 1.91 2p0pA4 ASP 37 HB3 -0.26 0.12 0.15 -0.04 2.70 2.66 2p0pA4 ASP 38 H -0.09 0.42 -0.26 -0.55 8.40 7.92 2p0pA4 ASP 38 HA 0.01 0.02 0.46 -0.75 4.63 4.36 2p0pA4 ASP 38 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 2p0pA4 ASP 38 HB3 -0.00 0.11 0.15 -0.04 2.70 2.92 2p0pA4 THR 39 H -0.12 0.32 -0.37 -0.55 8.28 7.56 2p0pA4 THR 39 HA -0.03 0.05 0.53 -0.75 4.39 4.18 2p0pA4 THR 39 HB -0.13 0.03 0.14 -0.04 4.32 4.32 2p0pA4 THR 39 HG23 0.01 -0.06 -0.11 -0.04 1.22 1.02 2p0pA4 LEU 40 H -0.06 0.62 0.10 -0.55 8.37 8.48 2p0pA4 LEU 40 HA -0.12 -0.13 0.46 -0.75 4.35 3.81 2p0pA4 LEU 40 HB2 0.18 0.12 0.18 -0.04 1.64 2.08 2p0pA4 LEU 40 HB3 0.19 -0.09 -0.05 -0.04 1.64 1.65 2p0pA4 LEU 40 HG -0.12 0.17 0.04 -0.04 1.64 1.69 2p0pA4 LEU 40 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 2p0pA4 LEU 40 HD23 -0.25 -0.02 -0.04 -0.04 0.89 0.54 2p0pA4 GLU 41 H -0.11 -0.01 0.16 -0.55 8.60 8.10 2p0pA4 GLU 41 HA -0.17 0.23 0.65 -0.75 4.29 4.25 2p0pA4 GLU 41 HB2 -0.07 -0.18 0.23 -0.04 2.09 2.03 2p0pA4 GLU 41 HB3 -0.08 0.06 0.20 -0.04 1.99 2.13 2p0pA4 GLU 41 HG2 -0.09 0.16 -0.03 -0.04 2.34 2.34 2p0pA4 GLU 41 HG3 -0.07 -0.02 0.09 -0.04 2.34 2.29 2p0pA4 PHE 42 H 0.02 0.44 -0.61 -0.55 8.34 7.63 2p0pA4 PHE 42 HA 0.31 -0.06 0.12 -0.75 4.62 4.23 2p0pA4 PHE 42 HB2 0.11 0.07 -0.17 -0.04 3.15 3.12 2p0pA4 PHE 42 HB3 0.22 -0.13 -0.08 -0.04 3.06 3.03 2p0pA4 PHE 42 HD2 0.01 0.11 -0.05 -0.04 7.28 7.31 2p0pA4 PHE 42 HE2 -0.02 0.06 0.06 -0.04 7.38 7.44 2p0pA4 PHE 42 HZ -0.00 -0.04 0.03 -0.04 7.32 7.26 2p0pA4 PRO 43 HA 0.25 0.11 0.37 -0.51 4.44 4.67 2p0pA4 PRO 43 HB2 0.05 -0.00 0.01 -0.04 2.28 2.30 2p0pA4 PRO 43 HB3 0.10 0.03 0.18 -0.04 2.02 2.30 2p0pA4 PRO 43 HG2 0.07 -0.00 0.07 -0.04 2.03 2.12 2p0pA4 PRO 43 HG3 0.07 -0.02 0.10 -0.04 2.03 2.13 2p0pA4 PRO 43 HD2 0.04 0.10 0.38 -0.04 3.68 4.17 2p0pA4 PRO 43 HD3 0.16 0.07 0.22 -0.04 3.65 4.05 2p0pA4 PHE 44 H -0.07 0.62 0.31 -0.55 8.34 8.65 2p0pA4 PHE 44 HA 0.03 0.20 0.63 -0.75 4.62 4.71 2p0pA4 PHE 44 HB2 0.02 -0.02 0.17 -0.04 3.15 3.28 2p0pA4 PHE 44 HB3 0.03 0.12 -0.14 -0.04 3.06 3.04 2p0pA4 PHE 44 HD2 0.05 0.11 -0.09 -0.04 7.28 7.31 2p0pA4 PHE 44 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.17 2p0pA4 PHE 44 HZ -0.06 -0.00 -0.14 -0.04 7.32 7.08 2p0pA4 MET 45 H 0.30 0.34 0.26 -0.55 8.47 8.83 2p0pA4 MET 45 HA -0.06 0.02 1.03 -0.75 4.52 4.75 2p0pA4 MET 45 HB2 0.03 0.14 0.29 -0.04 2.15 2.57 2p0pA4 MET 45 HB3 0.04 -0.01 -0.06 -0.04 2.03 1.97 2p0pA4 MET 45 HG2 0.08 0.02 -0.06 -0.04 2.63 2.63 2p0pA4 MET 45 HG3 0.09 -0.02 -0.21 -0.04 2.56 2.38 2p0pA4 MET 45 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.10 2p0pA4 GLY 46 H 0.02 0.73 0.42 -0.55 8.43 9.06 2p0pA4 GLY 46 HA2 0.10 0.04 0.69 -0.51 4.01 4.32 2p0pA4 GLY 46 HA3 0.07 0.03 0.30 -0.51 4.01 3.91 2p0pA4 LYS 47 H 0.09 0.73 0.30 -0.55 8.42 8.98 2p0pA4 LYS 47 HA 0.11 0.22 0.82 -0.75 4.32 4.71 2p0pA4 LYS 47 HB2 0.07 -0.00 -0.07 -0.04 1.87 1.83 2p0pA4 LYS 47 HB3 0.08 -0.02 0.07 -0.04 1.79 1.89 2p0pA4 LYS 47 HG2 0.06 0.01 -0.15 -0.04 1.46 1.34 2p0pA4 LYS 47 HG3 0.09 0.02 -0.33 -0.04 1.46 1.20 2p0pA4 LYS 47 HD2 0.05 0.07 -0.49 -0.04 1.69 1.28 2p0pA4 LYS 47 HD3 0.07 0.00 -0.33 -0.04 1.68 1.38 2p0pA4 LYS 47 HE2 0.05 -0.02 -0.11 -0.04 2.99 2.86 2p0pA4 LYS 47 HE3 0.04 0.01 -0.10 -0.04 2.99 2.91 2p0pA4 TRP 48 H 0.25 0.76 0.19 -0.55 7.97 8.63 2p0pA4 TRP 48 HA 0.02 0.15 0.86 -0.75 4.62 4.89 2p0pA4 TRP 48 HB2 -0.00 -0.03 0.01 -0.04 3.23 3.17 2p0pA4 TRP 48 HB3 -0.01 -0.06 0.18 -0.04 3.23 3.31 2p0pA4 TRP 48 HD1 0.01 0.26 -0.20 -0.04 7.22 7.24 2p0pA4 TRP 48 HE1 0.01 0.01 -0.04 -0.04 10.20 10.13 2p0pA4 TRP 48 HE3 -0.03 -0.03 -0.13 -0.04 7.59 7.36 2p0pA4 TRP 48 HZ2 0.02 -0.00 0.04 -0.04 7.44 7.45 2p0pA4 TRP 48 HZ3 -0.07 -0.02 -0.13 -0.04 7.13 6.87 2p0pA4 TRP 48 HH2 -0.02 0.12 0.08 -0.04 7.19 7.34 2p0pA4 LYS 49 H 0.31 0.43 0.20 -0.55 8.42 8.80 2p0pA4 LYS 49 HA 0.10 0.16 0.68 -0.75 4.32 4.50 2p0pA4 LYS 49 HB2 0.14 0.07 0.11 -0.04 1.87 2.15 2p0pA4 LYS 49 HB3 0.08 -0.02 0.10 -0.04 1.79 1.91 2p0pA4 LYS 49 HG2 0.11 0.04 -0.04 -0.04 1.46 1.54 2p0pA4 LYS 49 HG3 0.08 0.00 -0.06 -0.04 1.46 1.44 2p0pA4 LYS 49 HD2 0.06 0.03 -0.08 -0.04 1.69 1.66 2p0pA4 LYS 49 HD3 0.08 -0.07 -0.18 -0.04 1.68 1.47 2p0pA4 LYS 49 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.95 2p0pA4 LYS 49 HE3 0.05 0.02 -0.06 -0.04 2.99 2.96 2p0pA4 LYS 50 H -0.06 0.44 -0.18 -0.55 8.42 8.08 2p0pA4 LYS 50 HA -0.05 -0.01 0.33 -0.75 4.32 3.83 2p0pA4 LYS 50 HB2 -1.35 -0.06 0.01 -0.04 1.87 0.44 2p0pA4 LYS 50 HB3 -0.43 -0.05 0.04 -0.04 1.79 1.31 2p0pA4 LYS 50 HG2 -0.33 0.20 -0.18 -0.04 1.46 1.12 2p0pA4 LYS 50 HG3 -0.48 -0.05 0.05 -0.04 1.46 0.94 2p0pA4 LYS 50 HD2 -0.59 -0.04 -0.06 -0.04 1.69 0.96 2p0pA4 LYS 50 HD3 -0.50 0.02 -0.04 -0.04 1.68 1.13 2p0pA4 LYS 50 HE2 -1.81 0.00 -0.01 -0.04 2.99 1.14 2p0pA4 LYS 50 HE3 -2.45 -0.03 -0.03 -0.04 2.99 0.43 2p0pA4 LYS 51 H -0.01 0.06 0.24 -0.55 8.42 8.16 2p0pA4 LYS 51 HA -0.02 0.19 0.78 -0.75 4.32 4.51 2p0pA4 LYS 51 HB2 0.02 -0.04 0.19 -0.04 1.87 1.99 2p0pA4 LYS 51 HB3 -0.00 -0.04 0.14 -0.04 1.79 1.85 2p0pA4 LYS 51 HG2 0.02 -0.03 0.06 -0.04 1.46 1.48 2p0pA4 LYS 51 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2p0pA4 LYS 51 HD2 0.04 0.12 -0.10 -0.04 1.69 1.71 2p0pA4 LYS 51 HD3 0.08 -0.08 0.12 -0.04 1.68 1.76 2p0pA4 LYS 51 HE2 0.04 -0.04 0.02 -0.04 2.99 2.97 2p0pA4 LYS 51 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.93 2p0pA4 SER 52 H -0.03 0.53 0.25 -0.55 8.46 8.67 2p0pA4 SER 52 HA -0.06 0.16 0.43 -0.75 4.49 4.26 2p0pA4 SER 52 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.91 2p0pA4 SER 52 HB3 -0.04 0.08 -0.13 -0.04 3.93 3.80 2p0pA4 ARG 53 H -0.04 0.18 0.02 -0.55 8.46 8.07 2p0pA4 ARG 53 HA -0.03 0.16 0.39 -0.75 4.34 4.10 2p0pA4 ARG 53 HB2 -0.03 0.00 0.14 -0.04 1.90 1.98 2p0pA4 ARG 53 HB3 -0.02 0.06 0.12 -0.04 1.80 1.92 2p0pA4 ARG 53 HG2 -0.03 0.03 0.02 -0.04 1.67 1.64 2p0pA4 ARG 53 HG3 -0.04 0.04 -0.02 -0.04 1.67 1.62 2p0pA4 ARG 53 HD2 -0.04 -0.04 0.05 -0.04 3.22 3.14 2p0pA4 ARG 53 HD3 -0.05 0.04 -0.01 -0.04 3.22 3.15 2p0pA4 LYS 54 H -0.01 0.61 0.01 -0.55 8.42 8.47 2p0pA4 LYS 54 HA -0.01 -0.00 0.28 -0.75 4.32 3.84 2p0pA4 LYS 54 HB2 -0.00 -0.01 -0.02 -0.04 1.87 1.80 2p0pA4 LYS 54 HB3 -0.01 0.13 0.16 -0.04 1.79 2.04 2p0pA4 LYS 54 HG2 -0.00 0.00 0.11 -0.04 1.46 1.53 2p0pA4 LYS 54 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.47 2p0pA4 LYS 54 HD2 0.00 -0.00 0.02 -0.04 1.69 1.66 2p0pA4 LYS 54 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 2p0pA4 LYS 54 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 2p0pA4 LYS 54 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 2p0pA4 THR 55 H -0.01 -0.01 -0.43 -0.55 8.28 7.28 2p0pA4 THR 55 HA -0.01 0.26 0.66 -0.75 4.39 4.54 2p0pA4 THR 55 HB -0.02 0.03 0.06 -0.04 4.32 4.36 2p0pA4 THR 55 HG23 -0.01 0.08 -0.17 -0.04 1.22 1.08 2p0pA4 SER 56 H -0.01 0.09 -0.13 -0.55 8.46 7.87 2p0pA4 SER 56 HA -0.01 0.03 0.28 -0.75 4.49 4.04 2p0pA4 SER 56 HB2 -0.01 0.11 -0.16 -0.04 3.95 3.85 2p0pA4 SER 56 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 2p0pA4 THR 57 H -0.01 -0.06 -0.20 -0.55 8.28 7.46 2p0pA4 THR 57 HA -0.01 0.20 0.76 -0.75 4.39 4.59 2p0pA4 THR 57 HB -0.02 -0.13 -0.07 -0.04 4.32 4.05 2p0pA4 THR 57 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 2p0pA4 ILE 58 H -0.01 0.25 0.15 -0.55 8.25 8.09 2p0pA4 ILE 58 HA -0.02 0.25 0.89 -0.75 4.18 4.54 2p0pA4 ILE 58 HB 0.00 -0.05 -0.02 -0.04 1.89 1.78 2p0pA4 ILE 58 HG12 0.01 0.07 -0.17 -0.04 1.49 1.36 2p0pA4 ILE 58 HG13 0.00 -0.12 -0.51 -0.04 1.21 0.54 2p0pA4 ILE 58 HG23 0.02 0.02 -0.29 -0.04 0.93 0.64 2p0pA4 ILE 58 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 2p0pA4 GLU 59 H -0.06 0.88 0.21 -0.55 8.60 9.09 2p0pA4 GLU 59 HA -0.04 0.11 0.73 -0.75 4.29 4.33 2p0pA4 GLU 59 HB2 -0.15 0.03 0.00 -0.04 2.09 1.94 2p0pA4 GLU 59 HB3 -0.10 -0.04 -0.03 -0.04 1.99 1.78 2p0pA4 GLU 59 HG2 -0.07 0.02 -0.09 -0.04 2.34 2.16 2p0pA4 GLU 59 HG3 -0.08 -0.04 -0.28 -0.04 2.34 1.89 2p0pA4 GLU 60 H -0.02 0.19 0.01 -0.55 8.60 8.23 2p0pA4 GLU 60 HA 0.04 0.28 0.86 -0.75 4.29 4.71 2p0pA4 GLU 60 HB2 0.01 -0.00 0.11 -0.04 2.09 2.17 2p0pA4 GLU 60 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.95 2p0pA4 GLU 60 HG2 0.04 0.08 -0.25 -0.04 2.34 2.16 2p0pA4 GLU 60 HG3 0.01 -0.02 -0.41 -0.04 2.34 1.88 2p0pA4 LYS 61 H 0.05 0.65 0.17 -0.55 8.42 8.73 2p0pA4 LYS 61 HA 0.02 0.13 0.77 -0.75 4.32 4.48 2p0pA4 LYS 61 HB2 -0.08 0.02 -0.00 -0.04 1.87 1.76 2p0pA4 LYS 61 HB3 0.05 -0.01 0.15 -0.04 1.79 1.94 2p0pA4 LYS 61 HG2 0.10 0.04 -0.27 -0.04 1.46 1.29 2p0pA4 LYS 61 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2p0pA4 LYS 61 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.53 2p0pA4 LYS 61 HD3 0.04 -0.09 -0.07 -0.04 1.68 1.52 2p0pA4 LYS 61 HE2 -0.17 0.02 -0.06 -0.04 2.99 2.74 2p0pA4 LYS 61 HE3 -0.22 0.01 -0.06 -0.04 2.99 2.69 2p0pA4 THR 62 H 0.04 0.19 0.18 -0.55 8.28 8.14 2p0pA4 THR 62 HA 0.07 0.20 0.80 -0.75 4.39 4.71 2p0pA4 THR 62 HB 0.04 -0.04 0.06 -0.04 4.32 4.33 2p0pA4 THR 62 HG23 0.04 0.02 -0.00 -0.04 1.22 1.24 2p0pA4 VAL 63 H 0.06 0.76 0.42 -0.55 8.24 8.93 2p0pA4 VAL 63 HA 0.07 0.03 1.00 -0.75 4.13 4.47 2p0pA4 VAL 63 HB 0.05 0.03 -0.11 -0.04 2.12 2.05 2p0pA4 VAL 63 HG13 0.24 0.01 -0.34 -0.04 0.97 0.83 2p0pA4 VAL 63 HG23 0.05 -0.02 -0.31 -0.04 0.95 0.64 2p0pA4 GLU 64 H 0.01 0.55 0.39 -0.55 8.60 9.01 2p0pA4 GLU 64 HA -0.06 0.19 1.08 -0.75 4.29 4.74 2p0pA4 GLU 64 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.14 2p0pA4 GLU 64 HB3 -0.02 -0.09 0.20 -0.04 1.99 2.05 2p0pA4 GLU 64 HG2 -0.05 -0.01 -0.20 -0.04 2.34 2.04 2p0pA4 GLU 64 HG3 -0.02 0.14 0.04 -0.04 2.34 2.46 2p0pA4 VAL 65 H -0.33 0.68 0.15 -0.55 8.24 8.20 2p0pA4 VAL 65 HA -0.29 0.15 0.88 -0.75 4.13 4.11 2p0pA4 VAL 65 HB -1.96 -0.04 -0.05 -0.04 2.12 0.03 2p0pA4 VAL 65 HG13 -0.46 0.00 -0.14 -0.04 0.97 0.33 2p0pA4 VAL 65 HG23 -0.38 -0.01 -0.34 -0.04 0.95 0.18 2p0pA4 LEU 66 H -0.18 0.54 0.19 -0.55 8.37 8.38 2p0pA4 LEU 66 HA -0.04 0.06 0.37 -0.75 4.35 3.99 2p0pA4 LEU 66 HB2 -0.10 -0.02 -0.10 -0.04 1.64 1.38 2p0pA4 LEU 66 HB3 -0.06 0.03 -0.08 -0.04 1.64 1.49 2p0pA4 LEU 66 HG -0.02 0.04 -0.05 -0.04 1.64 1.57 2p0pA4 LEU 66 HD13 -0.05 -0.04 -0.21 -0.04 0.93 0.59 2p0pA4 LEU 66 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.68 2p0pA4 GLY 67 H -0.22 0.27 0.06 -0.55 8.43 7.99 2p0pA4 GLY 67 HA2 -0.50 0.04 0.29 -0.51 4.01 3.33 2p0pA4 GLY 67 HA3 -0.76 0.18 0.44 -0.51 4.01 3.36 2p0pA4 MET 68 H -0.54 0.18 0.15 -0.55 8.47 7.72 2p0pA4 MET 68 HA -0.15 0.09 0.74 -0.75 4.52 4.44 2p0pA4 MET 68 HB2 -0.25 -0.00 0.11 -0.04 2.15 1.97 2p0pA4 MET 68 HB3 -0.04 0.10 0.12 -0.04 2.03 2.17 2p0pA4 MET 68 HG2 -0.33 -0.04 0.08 -0.04 2.63 2.31 2p0pA4 MET 68 HG3 -0.66 0.04 0.07 -0.04 2.56 1.97 2p0pA4 MET 68 HE3 -0.20 -0.01 0.04 -0.04 2.10 1.89 2p0pA4 ALA 69 H -0.00 0.58 0.16 -0.55 8.40 8.59 2p0pA4 ALA 69 HA -0.04 0.07 0.44 -0.75 4.34 4.06 2p0pA4 ALA 69 HB3 0.01 -0.03 -0.15 -0.04 1.41 1.21 2p0pA4 PRO 70 HA -0.02 0.13 0.45 -0.51 4.44 4.50 2p0pA4 PRO 70 HB2 -0.05 -0.13 0.03 -0.04 2.28 2.09 2p0pA4 PRO 70 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 2p0pA4 PRO 70 HG2 -0.04 0.06 0.06 -0.04 2.03 2.06 2p0pA4 PRO 70 HG3 -0.03 0.11 0.07 -0.04 2.03 2.14 2p0pA4 PRO 70 HD2 -0.06 0.05 0.15 -0.04 3.68 3.79 2p0pA4 PRO 70 HD3 -0.04 0.18 0.14 -0.04 3.65 3.90 2p0pA4 ASP 71 H -0.13 0.21 0.16 -0.55 8.40 8.09 2p0pA4 ASP 71 HA -0.51 0.14 0.31 -0.75 4.63 3.82 2p0pA4 ASP 71 HB2 -0.46 0.06 0.05 -0.04 2.71 2.32 2p0pA4 ASP 71 HB3 -0.40 0.06 0.12 -0.04 2.70 2.43 2p0pA4 ASP 72 H -0.09 0.04 -0.33 -0.55 8.40 7.48 2p0pA4 ASP 72 HA -0.05 0.11 0.33 -0.75 4.63 4.27 2p0pA4 ASP 72 HB2 -0.04 0.01 0.04 -0.04 2.71 2.68 2p0pA4 ASP 72 HB3 -0.05 -0.02 -0.00 -0.04 2.70 2.58 2p0pA4 GLU 73 H -0.05 0.24 -0.35 -0.55 8.60 7.90 2p0pA4 GLU 73 HA -0.04 0.10 0.58 -0.75 4.29 4.18 2p0pA4 GLU 73 HB2 -0.03 0.14 0.03 -0.04 2.09 2.18 2p0pA4 GLU 73 HB3 -0.32 -0.03 0.01 -0.04 1.99 1.61 2p0pA4 GLU 73 HG2 -0.09 -0.07 0.01 -0.04 2.34 2.15 2p0pA4 GLU 73 HG3 -0.18 -0.01 -0.00 -0.04 2.34 2.11 2p0pA4 CYS 74 H 0.00 0.36 -0.21 -0.55 8.50 8.11 2p0pA4 CYS 74 HA 0.17 0.24 0.37 -0.75 4.58 4.61 2p0pA4 CYS 74 HB2 -0.16 0.02 0.06 -0.04 2.97 2.84 2p0pA4 CYS 74 HB3 0.13 -0.02 0.15 -0.04 2.97 3.19 2p0pA4 LEU 75 H 0.05 0.24 -0.95 -0.55 8.37 7.17 2p0pA4 LEU 75 HA 0.02 0.08 0.56 -0.75 4.35 4.26 2p0pA4 LEU 75 HB2 0.04 0.10 0.01 -0.04 1.64 1.75 2p0pA4 LEU 75 HB3 0.03 -0.10 0.09 -0.04 1.64 1.62 2p0pA4 LEU 75 HG -0.03 0.16 0.02 -0.04 1.64 1.74 2p0pA4 LEU 75 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2p0pA4 LEU 75 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 2p0pA4 LYS 76 H 0.16 0.17 -0.13 -0.55 8.42 8.06 2p0pA4 LYS 76 HA 0.20 0.12 0.81 -0.75 4.32 4.70 2p0pA4 LYS 76 HB2 0.17 0.01 0.04 -0.04 1.87 2.04 2p0pA4 LYS 76 HB3 0.13 0.00 -0.16 -0.04 1.79 1.72 2p0pA4 LYS 76 HG2 0.23 0.14 0.09 -0.04 1.46 1.88 2p0pA4 LYS 76 HG3 0.27 -0.02 -0.12 -0.04 1.46 1.55 2p0pA4 LYS 76 HD2 0.16 -0.01 -0.05 -0.04 1.69 1.76 2p0pA4 LYS 76 HD3 0.12 -0.01 -0.03 -0.04 1.68 1.73 2p0pA4 LYS 76 HE2 0.17 0.04 0.03 -0.04 2.99 3.19 2p0pA4 LYS 76 HE3 0.35 -0.03 -0.03 -0.04 2.99 3.24 2p0pA4 ASP 77 H 0.12 0.20 0.13 -0.55 8.40 8.30 2p0pA4 ASP 77 HA 0.09 0.12 0.53 -0.75 4.63 4.62 2p0pA4 ASP 77 HB2 -0.07 0.17 -0.17 -0.04 2.71 2.60 2p0pA4 ASP 77 HB3 -0.82 -0.03 -0.11 -0.04 2.70 1.70 2p0pA4 MET 78 H -0.51 0.17 0.07 -0.55 8.47 7.65 2p0pA4 MET 78 HA -0.30 0.18 0.65 -0.75 4.52 4.29 2p0pA4 MET 78 HB2 -1.89 -0.06 0.19 -0.04 2.15 0.36 2p0pA4 MET 78 HB3 -0.84 0.02 0.12 -0.04 2.03 1.29 2p0pA4 MET 78 HG2 -1.36 0.03 -0.01 -0.04 2.63 1.25 2p0pA4 MET 78 HG3 -0.49 0.07 -0.03 -0.04 2.56 2.07 2p0pA4 MET 78 HE3 0.02 0.03 -0.12 -0.04 2.10 2.00 2p0pA4 TYR 79 H 0.00 0.42 0.15 -0.55 8.29 8.32 2p0pA4 TYR 79 HA -0.13 0.11 0.74 -0.75 4.56 4.53 2p0pA4 TYR 79 HB2 -0.05 -0.02 0.00 -0.04 3.06 2.95 2p0pA4 TYR 79 HB3 -0.07 0.02 -0.05 -0.04 2.98 2.84 2p0pA4 TYR 79 HD2 -0.03 0.06 -0.30 -0.04 7.15 6.84 2p0pA4 TYR 79 HE2 0.03 0.04 -0.07 -0.04 6.85 6.81 2p0pA4 VAL 80 H -0.03 0.72 0.36 -0.55 8.24 8.73 2p0pA4 VAL 80 HA -0.10 0.07 0.98 -0.75 4.13 4.33 2p0pA4 VAL 80 HB -0.18 0.12 -0.03 -0.04 2.12 1.99 2p0pA4 VAL 80 HG13 -0.11 -0.00 -0.30 -0.04 0.97 0.52 2p0pA4 VAL 80 HG23 -0.20 -0.03 -0.23 -0.04 0.95 0.44 2p0pA4 GLU 81 H -0.13 0.67 0.13 -0.55 8.60 8.72 2p0pA4 GLU 81 HA -0.06 0.19 0.88 -0.75 4.29 4.55 2p0pA4 GLU 81 HB2 -0.11 -0.03 0.00 -0.04 2.09 1.91 2p0pA4 GLU 81 HB3 -0.07 0.02 0.01 -0.04 1.99 1.91 2p0pA4 GLU 81 HG2 -0.06 -0.01 -0.01 -0.04 2.34 2.22 2p0pA4 GLU 81 HG3 -0.08 0.06 -0.17 -0.04 2.34 2.11 2p0pA4 VAL 82 H -0.02 0.70 0.31 -0.55 8.24 8.68 2p0pA4 VAL 82 HA -0.09 0.22 1.03 -0.75 4.13 4.54 2p0pA4 VAL 82 HB -0.17 0.04 -0.52 -0.04 2.12 1.43 2p0pA4 VAL 82 HG13 0.00 -0.01 -0.39 -0.04 0.97 0.53 2p0pA4 VAL 82 HG23 -0.03 0.00 -0.29 -0.04 0.95 0.60 2p0pA4 ALA 83 H -0.01 0.78 0.39 -0.55 8.40 9.01 2p0pA4 ALA 83 HA 0.06 0.21 1.08 -0.75 4.34 4.94 2p0pA4 ALA 83 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2p0pA4 ASP 84 H 0.17 0.37 0.12 -0.55 8.40 8.51 2p0pA4 ASP 84 HA 0.14 0.22 0.61 -0.75 4.63 4.85 2p0pA4 ASP 84 HB2 0.29 0.12 0.04 -0.04 2.71 3.11 2p0pA4 ASP 84 HB3 0.25 -0.01 0.20 -0.04 2.70 3.09 2p0pA4 ILE 85 H 0.06 0.49 0.21 -0.55 8.25 8.46 2p0pA4 ILE 85 HA 0.04 0.01 0.55 -0.75 4.18 4.03 2p0pA4 ILE 85 HB 0.03 0.06 0.12 -0.04 1.89 2.05 2p0pA4 ILE 85 HG12 0.04 -0.06 -0.19 -0.04 1.49 1.23 2p0pA4 ILE 85 HG13 0.04 0.04 -0.36 -0.04 1.21 0.89 2p0pA4 ILE 85 HG23 0.02 0.03 0.03 -0.04 0.93 0.97 2p0pA4 ILE 85 HD13 0.03 0.02 -0.17 -0.04 0.88 0.71 2p0pA4 GLY 86 H 0.06 -0.01 -0.52 -0.55 8.43 7.41 2p0pA4 GLY 86 HA2 0.03 0.18 0.71 -0.51 4.01 4.41 2p0pA4 GLY 86 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 2p0pA4 GLY 87 H 0.05 0.10 -0.02 -0.55 8.43 8.02 2p0pA4 GLY 87 HA2 0.02 0.21 0.77 -0.51 4.01 4.51 2p0pA4 GLY 87 HA3 0.03 -0.01 0.18 -0.51 4.01 3.70 2p0pA4 LYS 88 H 0.06 0.36 0.33 -0.55 8.42 8.62 2p0pA4 LYS 88 HA 0.04 0.23 0.80 -0.75 4.32 4.64 2p0pA4 LYS 88 HB2 0.09 -0.08 0.10 -0.04 1.87 1.95 2p0pA4 LYS 88 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 2p0pA4 LYS 88 HG2 0.18 -0.07 -0.32 -0.04 1.46 1.20 2p0pA4 LYS 88 HG3 0.23 -0.02 -0.08 -0.04 1.46 1.54 2p0pA4 LYS 88 HD2 0.06 0.19 0.11 -0.04 1.69 2.01 2p0pA4 LYS 88 HD3 0.12 0.00 -0.05 -0.04 1.68 1.72 2p0pA4 LYS 88 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 2p0pA4 LYS 88 HE3 0.04 0.04 0.02 -0.04 2.99 3.05 2p0pA4 ASP 89 H 0.05 0.45 0.14 -0.55 8.40 8.49 2p0pA4 ASP 89 HA 0.03 -0.04 0.20 -0.75 4.63 4.07 2p0pA4 ASP 89 HB2 0.02 0.05 -0.04 -0.04 2.71 2.70 2p0pA4 ASP 89 HB3 0.02 0.16 0.02 -0.04 2.70 2.86 2p0pA4 ASP 90 H 0.01 0.55 -0.70 -0.55 8.40 7.71 2p0pA4 ASP 90 HA -0.01 0.17 0.64 -0.75 4.63 4.67 2p0pA4 ASP 90 HB2 -0.00 0.02 -0.02 -0.04 2.71 2.66 2p0pA4 ASP 90 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 2p0pA4 ASP 91 H -0.02 0.05 -0.21 -0.55 8.40 7.67 2p0pA4 ASP 91 HA -0.11 0.22 0.79 -0.75 4.63 4.78 2p0pA4 ASP 91 HB2 -0.08 0.06 -0.13 -0.04 2.71 2.52 2p0pA4 ASP 91 HB3 -0.12 -0.09 -0.05 -0.04 2.70 2.39 2p0pA4 VAL 92 H -0.28 0.26 0.20 -0.55 8.24 7.86 2p0pA4 VAL 92 HA -0.09 0.17 0.98 -0.75 4.13 4.43 2p0pA4 VAL 92 HB -0.11 0.00 0.01 -0.04 2.12 1.98 2p0pA4 VAL 92 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.81 2p0pA4 VAL 92 HG23 -0.06 0.01 -0.30 -0.04 0.95 0.56 2p0pA4 TYR 93 H 0.09 0.77 0.41 -0.55 8.29 9.01 2p0pA4 TYR 93 HA 0.03 0.14 0.71 -0.75 4.56 4.69 2p0pA4 TYR 93 HB2 0.17 0.01 -0.03 -0.04 3.06 3.17 2p0pA4 TYR 93 HB3 0.15 -0.01 0.17 -0.04 2.98 3.25 2p0pA4 TYR 93 HD2 0.08 -0.00 -0.05 -0.04 7.15 7.13 2p0pA4 TYR 93 HE2 0.03 -0.04 -0.07 -0.04 6.85 6.73 2p0pA4 THR 94 H 0.23 0.25 0.22 -0.55 8.28 8.43 2p0pA4 THR 94 HA -0.02 0.27 1.00 -0.75 4.39 4.89 2p0pA4 THR 94 HB -0.02 -0.01 0.04 -0.04 4.32 4.29 2p0pA4 THR 94 HG23 -0.08 0.01 -0.10 -0.04 1.22 1.01 2p0pA4 ALA 95 H -0.14 0.70 0.31 -0.55 8.40 8.72 2p0pA4 ALA 95 HA -0.44 0.15 0.68 -0.75 4.34 3.98 2p0pA4 ALA 95 HB3 -1.37 0.03 -0.15 -0.04 1.41 -0.12 2p0pA4 LYS 96 H -0.29 0.20 0.08 -0.55 8.42 7.84 2p0pA4 LYS 96 HA -0.20 0.13 0.66 -0.75 4.32 4.15 2p0pA4 LYS 96 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.75 2p0pA4 LYS 96 HB3 -0.10 0.01 -0.01 -0.04 1.79 1.65 2p0pA4 LYS 96 HG2 0.01 0.08 -0.04 -0.04 1.46 1.46 2p0pA4 LYS 96 HG3 0.06 -0.00 -0.08 -0.04 1.46 1.39 2p0pA4 LYS 96 HD2 0.13 -0.09 0.08 -0.04 1.69 1.77 2p0pA4 LYS 96 HD3 0.17 0.06 -0.01 -0.04 1.68 1.87 2p0pA4 LYS 96 HE2 0.29 -0.01 -0.04 -0.04 2.99 3.19 2p0pA4 LYS 96 HE3 0.38 0.03 0.00 -0.04 2.99 3.37 2p0pA4 LEU 97 H -0.20 0.66 0.27 -0.55 8.37 8.56 2p0pA4 LEU 97 HA -0.11 0.04 0.42 -0.75 4.35 3.95 2p0pA4 LEU 97 HB2 -0.21 0.05 0.06 -0.04 1.64 1.50 2p0pA4 LEU 97 HB3 -0.35 0.00 0.14 -0.04 1.64 1.39 2p0pA4 LEU 97 HG 0.08 0.04 -0.11 -0.04 1.64 1.61 2p0pA4 LEU 97 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 2p0pA4 LEU 97 HD23 -0.25 -0.00 -0.05 -0.04 0.89 0.54 2p0pA4 SER 98 H 0.15 0.05 -0.19 -0.55 8.46 7.93 2p0pA4 SER 98 HA 0.20 0.10 0.32 -0.75 4.49 4.36 2p0pA4 SER 98 HB2 0.05 -0.04 -0.09 -0.04 3.95 3.83 2p0pA4 SER 98 HB3 0.01 0.09 0.05 -0.04 3.93 4.03 2p0pA4 ASP 99 H -0.04 0.36 -0.75 -0.55 8.40 7.42 2p0pA4 ASP 99 HA 0.08 0.23 0.76 -0.75 4.63 4.94 2p0pA4 ASP 99 HB2 0.10 -0.06 -0.15 -0.04 2.71 2.56 2p0pA4 ASP 99 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 2p0pA4 ILE 100 H -0.01 0.45 -0.07 -0.55 8.25 8.07 2p0pA4 ILE 100 HA 0.05 0.12 0.98 -0.75 4.18 4.57 2p0pA4 ILE 100 HB -0.12 0.06 -0.00 -0.04 1.89 1.78 2p0pA4 ILE 100 HG12 -0.07 -0.01 -0.28 -0.04 1.49 1.09 2p0pA4 ILE 100 HG13 -0.53 -0.00 -0.31 -0.04 1.21 0.33 2p0pA4 ILE 100 HG23 0.04 -0.02 -0.37 -0.04 0.93 0.53 2p0pA4 ILE 100 HD13 -0.36 -0.02 -0.29 -0.04 0.88 0.17 2p0pA4 GLU 101 H 0.08 0.57 0.27 -0.55 8.60 8.97 2p0pA4 GLU 101 HA 0.06 0.14 0.81 -0.75 4.29 4.55 2p0pA4 GLU 101 HB2 0.06 0.05 0.03 -0.04 2.09 2.20 2p0pA4 GLU 101 HB3 0.08 -0.02 0.21 -0.04 1.99 2.22 2p0pA4 GLU 101 HG2 0.06 0.00 -0.27 -0.04 2.34 2.09 2p0pA4 GLU 101 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 2p0pA4 ALA 102 H 0.07 0.18 0.10 -0.55 8.40 8.21 2p0pA4 ALA 102 HA 0.22 0.16 0.73 -0.75 4.34 4.69 2p0pA4 ALA 102 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 2p0pA4 ILE 103 H 0.17 0.77 0.38 -0.55 8.25 9.03 2p0pA4 ILE 103 HA 0.06 0.11 0.80 -0.75 4.18 4.40 2p0pA4 ILE 103 HB 0.08 -0.02 -0.18 -0.04 1.89 1.74 2p0pA4 ILE 103 HG12 0.05 0.04 -0.12 -0.04 1.49 1.43 2p0pA4 ILE 103 HG13 0.07 -0.00 -0.64 -0.04 1.21 0.60 2p0pA4 ILE 103 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 2p0pA4 ILE 103 HD13 0.06 -0.01 -0.21 -0.04 0.88 0.68 2p0pA4 ASP 104 H 0.04 0.17 0.13 -0.55 8.40 8.20 2p0pA4 ASP 104 HA 0.03 0.05 0.33 -0.75 4.63 4.29 2p0pA4 ASP 104 HB2 0.04 -0.04 -0.04 -0.04 2.71 2.63 2p0pA4 ASP 104 HB3 0.07 0.09 -0.04 -0.04 2.70 2.77 2p0pA4 VAL 105 H 0.03 -0.04 -0.50 -0.55 8.24 7.18 2p0pA4 VAL 105 HA -0.02 0.17 0.62 -0.75 4.13 4.15 2p0pA4 VAL 105 HB -0.18 -0.05 0.03 -0.04 2.12 1.88 2p0pA4 VAL 105 HG13 -0.28 0.05 -0.04 -0.04 0.97 0.66 2p0pA4 VAL 105 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.64 2p0pA4 ASP 106 H -0.08 0.12 0.18 -0.55 8.40 8.07 2p0pA4 ASP 106 HA -0.02 0.19 0.65 -0.75 4.63 4.69 2p0pA4 ASP 106 HB2 -0.04 0.18 0.18 -0.04 2.71 3.00 2p0pA4 ASP 106 HB3 -0.06 -0.08 0.15 -0.04 2.70 2.67 2p0pA4 ASP 107 H -0.02 0.23 0.17 -0.55 8.40 8.23 2p0pA4 ASP 107 HA -0.01 0.10 0.36 -0.75 4.63 4.32 2p0pA4 ASP 107 HB2 -0.00 0.07 0.14 -0.04 2.71 2.88 2p0pA4 ASP 107 HB3 -0.01 0.00 0.16 -0.04 2.70 2.81 2p0pA4 ASP 108 H -0.03 0.12 -0.12 -0.55 8.40 7.83 2p0pA4 ASP 108 HA -0.00 0.10 0.31 -0.75 4.63 4.28 2p0pA4 ASP 108 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 2p0pA4 ASP 108 HB3 -0.03 0.12 0.03 -0.04 2.70 2.78 2p0pA4 THR 109 H -0.07 0.02 -0.42 -0.55 8.28 7.26 2p0pA4 THR 109 HA -0.12 0.15 0.43 -0.75 4.39 4.09 2p0pA4 THR 109 HB -0.17 0.02 0.17 -0.04 4.32 4.30 2p0pA4 THR 109 HG23 -0.51 0.02 -0.06 -0.04 1.22 0.63 2p0pA4 GLN 110 H -0.09 0.65 -0.09 -0.55 8.47 8.39 2p0pA4 GLN 110 HA -0.08 -0.00 0.31 -0.75 4.36 3.83 2p0pA4 GLN 110 HB2 -0.04 0.09 -0.03 -0.04 2.15 2.13 2p0pA4 GLN 110 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 2p0pA4 GLN 110 HG2 -0.02 -0.03 -0.01 -0.04 2.40 2.30 2p0pA4 GLN 110 HG3 -0.00 0.02 -0.04 -0.04 2.39 2.33 2p0pA4 GLN 110 HE21 -0.01 -0.03 0.05 -0.04 6.97 6.95 2p0pA4 GLN 110 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2p0pA4 GLU 111 H -0.01 0.65 -0.12 -0.55 8.60 8.58 2p0pA4 GLU 111 HA 0.02 -0.00 0.33 -0.75 4.29 3.88 2p0pA4 GLU 111 HB2 0.02 0.07 0.12 -0.04 2.09 2.26 2p0pA4 GLU 111 HB3 0.05 -0.01 0.00 -0.04 1.99 1.99 2p0pA4 GLU 111 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 2p0pA4 GLU 111 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.25 2p0pA4 ALA 112 H 0.01 0.44 -0.34 -0.55 8.40 7.96 2p0pA4 ALA 112 HA 0.19 0.02 0.42 -0.75 4.34 4.22 2p0pA4 ALA 112 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 2p0pA4 ILE 113 H -0.01 0.51 -0.14 -0.55 8.25 8.05 2p0pA4 ILE 113 HA 0.13 0.01 0.42 -0.75 4.18 3.98 2p0pA4 ILE 113 HB -0.03 0.10 0.17 -0.04 1.89 2.10 2p0pA4 ILE 113 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.35 2p0pA4 ILE 113 HG13 -0.11 0.15 0.04 -0.04 1.21 1.25 2p0pA4 ILE 113 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.86 2p0pA4 ILE 113 HD13 -0.27 -0.04 -0.11 -0.04 0.88 0.42 2p0pA4 ALA 114 H -0.04 0.70 -0.01 -0.55 8.40 8.50 2p0pA4 ALA 114 HA -0.28 0.02 0.41 -0.75 4.34 3.74 2p0pA4 ALA 114 HB3 -0.24 0.02 0.08 -0.04 1.41 1.23 2p0pA4 ASP 115 H -0.01 0.59 -0.23 -0.55 8.40 8.21 2p0pA4 ASP 115 HA 0.07 -0.00 0.36 -0.75 4.63 4.31 2p0pA4 ASP 115 HB2 0.16 0.04 0.11 -0.04 2.71 2.97 2p0pA4 ASP 115 HB3 0.27 0.10 0.14 -0.04 2.70 3.17 2p0pA4 TRP 116 H 0.35 0.55 -0.15 -0.55 7.97 8.18 2p0pA4 TRP 116 HA 0.16 0.00 0.51 -0.75 4.62 4.54 2p0pA4 TRP 116 HB2 0.19 0.01 0.12 -0.04 3.23 3.50 2p0pA4 TRP 116 HB3 0.03 0.17 0.19 -0.04 3.23 3.58 2p0pA4 TRP 116 HD1 -0.08 0.11 -0.19 -0.04 7.22 7.02 2p0pA4 TRP 116 HE1 -0.19 -0.15 -0.04 -0.04 10.20 9.77 2p0pA4 TRP 116 HE3 -0.87 0.06 0.03 -0.04 7.59 6.77 2p0pA4 TRP 116 HZ2 -0.47 -0.04 0.06 -0.04 7.44 6.94 2p0pA4 TRP 116 HZ3 -1.03 0.04 -0.02 -0.04 7.13 6.08 2p0pA4 TRP 116 HH2 -0.59 0.05 0.00 -0.04 7.19 6.62 2p0pA4 LEU 117 H -0.00 0.57 -0.16 -0.55 8.37 8.23 2p0pA4 LEU 117 HA -0.38 -0.02 0.38 -0.75 4.35 3.57 2p0pA4 LEU 117 HB2 -0.21 0.12 0.20 -0.04 1.64 1.72 2p0pA4 LEU 117 HB3 -0.09 -0.03 0.05 -0.04 1.64 1.53 2p0pA4 LEU 117 HG 0.10 0.04 0.03 -0.04 1.64 1.77 2p0pA4 LEU 117 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2p0pA4 LEU 117 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.86 2p0pA4 TYR 118 H -0.19 0.61 -0.09 -0.55 8.29 8.07 2p0pA4 TYR 118 HA -0.05 0.03 0.44 -0.75 4.56 4.22 2p0pA4 TYR 118 HB2 0.11 0.08 0.12 -0.04 3.06 3.33 2p0pA4 TYR 118 HB3 0.05 0.01 -0.03 -0.04 2.98 2.97 2p0pA4 TYR 118 HD2 0.04 -0.02 -0.07 -0.04 7.15 7.06 2p0pA4 TYR 118 HE2 0.04 -0.03 -0.06 -0.04 6.85 6.75 2p0pA4 TRP 119 H 0.22 0.58 -0.14 -0.55 7.97 8.08 2p0pA4 TRP 119 HA -0.04 0.04 0.39 -0.75 4.62 4.26 2p0pA4 TRP 119 HB2 0.22 -0.04 0.08 -0.04 3.23 3.45 2p0pA4 TRP 119 HB3 -0.25 0.14 0.22 -0.04 3.23 3.30 2p0pA4 TRP 119 HD1 -1.92 0.07 -0.01 -0.04 7.22 5.32 2p0pA4 TRP 119 HE1 -0.79 -0.07 -0.05 -0.04 10.20 9.25 2p0pA4 TRP 119 HE3 0.16 0.03 -0.04 -0.04 7.59 7.69 2p0pA4 TRP 119 HZ2 -0.38 -0.11 -0.02 -0.04 7.44 6.89 2p0pA4 TRP 119 HZ3 0.06 0.03 -0.07 -0.04 7.13 7.11 2p0pA4 TRP 119 HH2 -0.65 -0.00 -0.07 -0.04 7.19 6.43 2p0pA4 LEU 120 H -0.62 0.58 -0.19 -0.55 8.37 7.59 2p0pA4 LEU 120 HA -1.09 -0.06 0.43 -0.75 4.35 2.87 2p0pA4 LEU 120 HB2 -1.28 0.03 0.13 -0.04 1.64 0.48 2p0pA4 LEU 120 HB3 -0.54 0.16 0.19 -0.04 1.64 1.41 2p0pA4 LEU 120 HG -0.44 -0.02 0.02 -0.04 1.64 1.15 2p0pA4 LEU 120 HD13 -0.90 -0.03 0.05 -0.04 0.93 0.00 2p0pA4 LEU 120 HD23 -0.26 -0.01 0.02 -0.04 0.89 0.60 2p0pA4 ALA 121 H -0.28 0.57 -0.10 -0.55 8.40 8.05 2p0pA4 ALA 121 HA -0.18 -0.03 0.35 -0.75 4.34 3.73 2p0pA4 ALA 121 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 2p0pA4 ARG 122 H -0.20 0.49 -0.24 -0.55 8.46 7.95 2p0pA4 ARG 122 HA -0.11 0.12 0.52 -0.75 4.34 4.11 2p0pA4 ARG 122 HB2 -0.22 0.14 0.06 -0.04 1.90 1.84 2p0pA4 ARG 122 HB3 -0.12 -0.09 -0.01 -0.04 1.80 1.55 2p0pA4 ARG 122 HG2 0.01 0.12 -0.02 -0.04 1.67 1.75 2p0pA4 ARG 122 HG3 0.11 -0.15 -0.07 -0.04 1.67 1.52 2p0pA4 ARG 122 HD2 -0.02 0.23 0.02 -0.04 3.22 3.41 2p0pA4 ARG 122 HD3 0.03 0.03 -0.17 -0.04 3.22 3.06 2p0pA4 GLY 123 H -0.37 0.31 -0.63 -0.55 8.43 7.19 2p0pA4 GLY 123 HA2 -0.23 -0.04 0.33 -0.51 4.01 3.56 2p0pA4 GLY 123 HA3 -0.23 0.09 0.82 -0.51 4.01 4.18 2p0pA4 TYR 124 H -0.34 0.28 0.24 -0.55 8.29 7.92 2p0pA4 TYR 124 HA -1.15 0.01 0.43 -0.75 4.56 3.10 2p0pA4 TYR 124 HB2 -0.68 0.04 0.24 -0.04 3.06 2.61 2p0pA4 TYR 124 HB3 -0.35 -0.00 0.13 -0.04 2.98 2.72 2p0pA4 TYR 124 HD2 -0.45 0.04 0.01 -0.04 7.15 6.71 2p0pA4 TYR 124 HE2 0.35 0.06 0.03 -0.04 6.85 7.25 2p0pA4 LYS 125 H -0.84 0.01 0.20 -0.55 8.42 7.23 2p0pA4 LYS 125 HA -0.35 0.18 0.80 -0.75 4.32 4.20 2p0pA4 LYS 125 HB2 -0.19 -0.06 0.09 -0.04 1.87 1.68 2p0pA4 LYS 125 HB3 -0.31 0.20 -0.18 -0.04 1.79 1.45 2p0pA4 LYS 125 HG2 -0.62 -0.02 0.01 -0.04 1.46 0.79 2p0pA4 LYS 125 HG3 -0.67 -0.07 -0.22 -0.04 1.46 0.46 2p0pA4 LYS 125 HD2 -0.15 0.11 -0.04 -0.04 1.69 1.57 2p0pA4 LYS 125 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.52 2p0pA4 LYS 125 HE2 0.09 -0.06 -0.05 -0.04 2.99 2.92 2p0pA4 LYS 125 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2p0pA4 PHE 126 H -1.09 -0.00 0.05 -0.55 8.34 6.75 2p0pA4 PHE 126 HA -0.05 0.17 0.71 -0.75 4.62 4.69 2p0pA4 PHE 126 HB2 0.25 0.02 0.05 -0.04 3.15 3.42 2p0pA4 PHE 126 HB3 0.16 0.13 0.09 -0.04 3.06 3.41 2p0pA4 PHE 126 HD2 0.34 0.05 -0.12 -0.04 7.28 7.51 2p0pA4 PHE 126 HE2 0.26 0.03 -0.12 -0.04 7.38 7.52 2p0pA4 PHE 126 HZ 0.27 0.05 -0.10 -0.04 7.32 7.50