============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 -8.563 -7.100 7.320 -99.200 -91.000 TYR 7 0.840 -4.759 -15.834 -3.770 -99.200 -91.000 TYR 12 0.840 2.141 -7.007 -9.087 -99.200 -91.000 TYR 29 0.840 -14.110 0.876 -3.622 -99.200 -91.000 PHE 43 1.000 1.160 -7.942 2.133 -99.200 -91.000 TYR 57 0.840 -1.887 12.392 5.900 -99.200 -91.000 PHE 60 1.000 -5.274 12.029 -4.684 -99.200 -91.000 PHE 73 1.000 4.156 2.294 -6.340 -99.200 -91.000 PHE 79 1.000 5.817 14.423 -4.045 -99.200 -91.000 PHE 86 1.000 -0.354 6.315 -6.027 -99.200 -91.000 HIS 87 0.900 -5.657 8.028 -13.114 -99.200 -91.000 TYR 90 0.840 -5.320 0.409 -9.802 -99.200 -91.000 TRP 93 1.040 -16.936 3.918 -11.172 -99.200 -91.000 TRP6 93 1.020 -18.905 3.916 -12.452 -99.200 -91.000 TYR 96 0.840 -13.036 13.094 -10.492 -99.200 -91.000 TYR 98 0.840 -10.629 5.466 -7.233 -99.200 -91.000 PHE 105 1.000 3.192 -4.636 4.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xneA8 MET 1 HA 0.05 -0.04 0.14 -0.75 4.52 3.91 1xneA8 MET 1 HB2 0.03 0.02 0.08 -0.04 2.15 2.24 1xneA8 MET 1 HB3 0.03 -0.08 0.11 -0.04 2.03 2.05 1xneA8 MET 1 HG2 0.05 0.02 -0.30 -0.04 2.63 2.36 1xneA8 MET 1 HG3 0.04 0.27 0.01 -0.04 2.56 2.84 1xneA8 MET 1 HE3 0.04 0.01 -0.08 -0.04 2.10 2.02 1xneA8 LYS 2 H 0.10 0.04 0.10 -0.55 8.42 8.10 1xneA8 LYS 2 HA 0.05 0.10 0.54 -0.75 4.32 4.26 1xneA8 LYS 2 HB2 0.27 -0.04 0.10 -0.04 1.87 2.15 1xneA8 LYS 2 HB3 0.11 0.02 0.01 -0.04 1.79 1.89 1xneA8 LYS 2 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 1xneA8 LYS 2 HG3 0.04 0.05 -0.03 -0.04 1.46 1.48 1xneA8 LYS 2 HD2 0.11 -0.02 0.01 -0.04 1.69 1.75 1xneA8 LYS 2 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 1xneA8 LYS 2 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1xneA8 LYS 2 HE3 0.04 0.08 -0.05 -0.04 2.99 3.02 1xneA8 VAL 3 H -0.01 0.17 0.20 -0.55 8.24 8.05 1xneA8 VAL 3 HA 0.16 0.41 1.02 -0.75 4.13 4.97 1xneA8 VAL 3 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1xneA8 VAL 3 HG13 0.04 -0.03 -0.24 -0.04 0.97 0.70 1xneA8 VAL 3 HG23 0.04 0.06 -0.17 -0.04 0.95 0.84 1xneA8 TYR 4 H 0.27 0.53 0.34 -0.55 8.29 8.87 1xneA8 TYR 4 HA -0.02 0.19 0.99 -0.75 4.56 4.97 1xneA8 TYR 4 HB2 -0.05 -0.01 0.25 -0.04 3.06 3.20 1xneA8 TYR 4 HB3 -0.06 -0.00 0.01 -0.04 2.98 2.88 1xneA8 TYR 4 HD2 -0.01 0.06 -0.19 -0.04 7.15 6.97 1xneA8 TYR 4 HE2 0.00 0.07 -0.05 -0.04 6.85 6.83 1xneA8 ARG 5 H -0.01 0.25 0.07 -0.55 8.46 8.21 1xneA8 ARG 5 HA -0.00 0.13 0.77 -0.75 4.34 4.48 1xneA8 ARG 5 HB2 0.03 0.02 0.18 -0.04 1.90 2.08 1xneA8 ARG 5 HB3 0.05 -0.00 -0.02 -0.04 1.80 1.79 1xneA8 ARG 5 HG2 0.02 -0.03 -0.08 -0.04 1.67 1.54 1xneA8 ARG 5 HG3 0.00 0.01 -0.07 -0.04 1.67 1.57 1xneA8 ARG 5 HD2 0.04 0.00 -0.02 -0.04 3.22 3.21 1xneA8 ARG 5 HD3 0.02 0.02 -0.06 -0.04 3.22 3.16 1xneA8 LEU 6 H -0.13 0.76 0.39 -0.55 8.37 8.84 1xneA8 LEU 6 HA -0.01 0.15 0.90 -0.75 4.35 4.64 1xneA8 LEU 6 HB2 -0.45 -0.05 0.04 -0.04 1.64 1.14 1xneA8 LEU 6 HB3 -0.17 0.03 -0.04 -0.04 1.64 1.42 1xneA8 LEU 6 HG -0.21 0.13 -0.12 -0.04 1.64 1.39 1xneA8 LEU 6 HD13 -0.24 -0.00 -0.11 -0.04 0.93 0.53 1xneA8 LEU 6 HD23 0.03 0.00 -0.47 -0.04 0.89 0.41 1xneA8 TYR 7 H 0.16 0.23 0.14 -0.55 8.29 8.26 1xneA8 TYR 7 HA -0.03 -0.03 0.69 -0.75 4.56 4.44 1xneA8 TYR 7 HB2 -0.03 0.02 0.18 -0.04 3.06 3.19 1xneA8 TYR 7 HB3 -0.02 0.02 0.05 -0.04 2.98 2.99 1xneA8 TYR 7 HD2 -0.02 0.00 -0.09 -0.04 7.15 7.00 1xneA8 TYR 7 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 1xneA8 LEU 8 H -0.08 0.11 0.28 -0.55 8.37 8.14 1xneA8 LEU 8 HA 0.11 0.24 0.90 -0.75 4.35 4.85 1xneA8 LEU 8 HB2 0.07 -0.01 0.03 -0.04 1.64 1.69 1xneA8 LEU 8 HB3 0.15 -0.07 0.13 -0.04 1.64 1.81 1xneA8 LEU 8 HG 0.15 -0.01 0.01 -0.04 1.64 1.75 1xneA8 LEU 8 HD13 -0.04 0.02 -0.48 -0.04 0.93 0.38 1xneA8 LEU 8 HD23 0.10 0.01 -0.09 -0.04 0.89 0.87 1xneA8 LYS 9 H 0.06 0.10 0.19 -0.55 8.42 8.21 1xneA8 LYS 9 HA -0.11 0.32 0.89 -0.75 4.32 4.66 1xneA8 LYS 9 HB2 -0.97 0.03 0.14 -0.04 1.87 1.03 1xneA8 LYS 9 HB3 -0.57 -0.15 0.14 -0.04 1.79 1.16 1xneA8 LYS 9 HG2 -0.13 0.03 0.08 -0.04 1.46 1.40 1xneA8 LYS 9 HG3 -0.05 0.08 -0.13 -0.04 1.46 1.31 1xneA8 LYS 9 HD2 0.03 0.05 -0.00 -0.04 1.69 1.73 1xneA8 LYS 9 HD3 -0.27 -0.05 0.04 -0.04 1.68 1.36 1xneA8 LYS 9 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.92 1xneA8 LYS 9 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 1xneA8 ASP 10 H -0.15 0.24 0.18 -0.55 8.40 8.12 1xneA8 ASP 10 HA -0.06 0.14 0.39 -0.75 4.63 4.35 1xneA8 ASP 10 HB2 -0.08 0.01 0.18 -0.04 2.71 2.78 1xneA8 ASP 10 HB3 -0.07 0.06 -0.05 -0.04 2.70 2.60 1xneA8 GLU 11 H -0.27 0.06 -0.08 -0.55 8.60 7.77 1xneA8 GLU 11 HA -0.04 0.14 0.36 -0.75 4.29 4.00 1xneA8 GLU 11 HB2 -0.54 -0.08 0.07 -0.04 2.09 1.50 1xneA8 GLU 11 HB3 0.05 0.09 -0.00 -0.04 1.99 2.09 1xneA8 GLU 11 HG2 -0.10 -0.06 0.06 -0.04 2.34 2.19 1xneA8 GLU 11 HG3 -0.15 0.02 0.05 -0.04 2.34 2.23 1xneA8 TYR 12 H -0.49 -0.03 -0.27 -0.55 8.29 6.95 1xneA8 TYR 12 HA 0.05 0.18 0.58 -0.75 4.56 4.61 1xneA8 TYR 12 HB2 0.05 -0.02 0.10 -0.04 3.06 3.14 1xneA8 TYR 12 HB3 0.05 0.10 0.06 -0.04 2.98 3.15 1xneA8 TYR 12 HD2 0.03 -0.00 -0.08 -0.04 7.15 7.05 1xneA8 TYR 12 HE2 0.02 0.06 -0.00 -0.04 6.85 6.88 1xneA8 LEU 13 H 0.05 0.83 0.07 -0.55 8.37 8.78 1xneA8 LEU 13 HA 0.13 0.01 0.36 -0.75 4.35 4.09 1xneA8 LEU 13 HB2 0.06 -0.08 -0.05 -0.04 1.64 1.52 1xneA8 LEU 13 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.63 1xneA8 LEU 13 HG 0.01 -0.01 -0.22 -0.04 1.64 1.38 1xneA8 LEU 13 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.86 1xneA8 LEU 13 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.68 1xneA8 GLU 14 H 0.02 0.64 -0.39 -0.55 8.60 8.32 1xneA8 GLU 14 HA 0.01 -0.01 0.32 -0.75 4.29 3.85 1xneA8 GLU 14 HB2 0.02 0.21 0.13 -0.04 2.09 2.41 1xneA8 GLU 14 HB3 0.02 -0.04 -0.05 -0.04 1.99 1.89 1xneA8 GLU 14 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.27 1xneA8 GLU 14 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1xneA8 MET 15 H 0.07 0.40 -0.39 -0.55 8.47 8.00 1xneA8 MET 15 HA 0.03 0.02 0.43 -0.75 4.52 4.25 1xneA8 MET 15 HB2 0.08 0.18 0.19 -0.04 2.15 2.56 1xneA8 MET 15 HB3 0.05 -0.03 0.02 -0.04 2.03 2.02 1xneA8 MET 15 HG2 0.07 -0.05 0.07 -0.04 2.63 2.68 1xneA8 MET 15 HG3 0.09 0.04 0.14 -0.04 2.56 2.79 1xneA8 MET 15 HE3 0.14 -0.03 0.01 -0.04 2.10 2.18 1xneA8 VAL 16 H 0.05 0.30 -0.06 -0.55 8.24 7.98 1xneA8 VAL 16 HA 0.00 0.06 0.43 -0.75 4.13 3.87 1xneA8 VAL 16 HB -0.06 0.10 0.16 -0.04 2.12 2.28 1xneA8 VAL 16 HG13 -0.50 0.01 -0.06 -0.04 0.97 0.39 1xneA8 VAL 16 HG23 0.09 -0.02 -0.01 -0.04 0.95 0.97 1xneA8 LYS 17 H -0.01 0.50 -0.20 -0.55 8.42 8.15 1xneA8 LYS 17 HA -0.03 0.05 0.42 -0.75 4.32 4.01 1xneA8 LYS 17 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1xneA8 LYS 17 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 1xneA8 LYS 17 HG2 -0.03 0.00 0.00 -0.04 1.46 1.40 1xneA8 LYS 17 HG3 -0.02 -0.06 -0.03 -0.04 1.46 1.31 1xneA8 LYS 17 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1xneA8 LYS 17 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 1xneA8 LYS 17 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1xneA8 LYS 17 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1xneA8 SER 18 H -0.00 0.45 -0.16 -0.55 8.46 8.20 1xneA8 SER 18 HA -0.01 0.01 0.43 -0.75 4.49 4.17 1xneA8 SER 18 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 1xneA8 SER 18 HB3 0.00 0.08 0.17 -0.04 3.93 4.14 1xneA8 GLY 19 H -0.02 0.31 -0.49 -0.55 8.43 7.69 1xneA8 GLY 19 HA2 -0.05 0.13 0.28 -0.51 4.01 3.85 1xneA8 GLY 19 HA3 -0.04 0.12 0.65 -0.51 4.01 4.22 1xneA8 LYS 20 H -0.02 0.12 -0.28 -0.55 8.42 7.68 1xneA8 LYS 20 HA -0.03 0.03 0.32 -0.75 4.32 3.88 1xneA8 LYS 20 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 1xneA8 LYS 20 HB3 0.00 0.05 -0.02 -0.04 1.79 1.77 1xneA8 LYS 20 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.36 1xneA8 LYS 20 HG3 0.00 -0.03 0.00 -0.04 1.46 1.40 1xneA8 LYS 20 HD2 0.01 -0.01 0.03 -0.04 1.69 1.69 1xneA8 LYS 20 HD3 -0.00 0.07 -0.02 -0.04 1.68 1.69 1xneA8 LYS 20 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1xneA8 LYS 20 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1xneA8 LYS 21 H -0.02 0.16 -0.43 -0.55 8.42 7.57 1xneA8 LYS 21 HA -0.04 0.27 0.56 -0.75 4.32 4.36 1xneA8 LYS 21 HB2 0.05 -0.15 -0.33 -0.04 1.87 1.39 1xneA8 LYS 21 HB3 0.14 -0.04 0.00 -0.04 1.79 1.86 1xneA8 LYS 21 HG2 0.19 -0.12 -0.07 -0.04 1.46 1.42 1xneA8 LYS 21 HG3 0.14 0.09 -0.11 -0.04 1.46 1.54 1xneA8 LYS 21 HD2 -0.04 0.36 0.04 -0.04 1.69 2.01 1xneA8 LYS 21 HD3 0.03 -0.15 -0.07 -0.04 1.68 1.46 1xneA8 LYS 21 HE2 0.05 -0.12 0.04 -0.04 2.99 2.92 1xneA8 LYS 21 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 1xneA8 ARG 22 H -0.16 0.18 0.18 -0.55 8.46 8.11 1xneA8 ARG 22 HA -0.75 0.28 1.05 -0.75 4.34 4.17 1xneA8 ARG 22 HB2 -0.17 -0.09 0.08 -0.04 1.90 1.68 1xneA8 ARG 22 HB3 -0.24 -0.09 0.02 -0.04 1.80 1.45 1xneA8 ARG 22 HG2 -0.16 0.25 -0.37 -0.04 1.67 1.34 1xneA8 ARG 22 HG3 -0.13 -0.11 -0.04 -0.04 1.67 1.35 1xneA8 ARG 22 HD2 -0.34 0.04 0.19 -0.04 3.22 3.06 1xneA8 ARG 22 HD3 -0.22 0.13 0.00 -0.04 3.22 3.10 1xneA8 ILE 23 H -0.13 0.10 0.06 -0.55 8.25 7.72 1xneA8 ILE 23 HA -0.04 0.27 1.11 -0.75 4.18 4.77 1xneA8 ILE 23 HB -0.04 -0.08 0.02 -0.04 1.89 1.75 1xneA8 ILE 23 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.32 1xneA8 ILE 23 HG13 -0.10 -0.07 -0.27 -0.04 1.21 0.74 1xneA8 ILE 23 HG23 0.02 0.02 -0.24 -0.04 0.93 0.69 1xneA8 ILE 23 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 1xneA8 GLU 24 H 0.18 0.78 0.27 -0.55 8.60 9.28 1xneA8 GLU 24 HA 0.12 0.17 0.90 -0.75 4.29 4.73 1xneA8 GLU 24 HB2 0.42 0.02 -0.12 -0.04 2.09 2.36 1xneA8 GLU 24 HB3 0.19 -0.05 0.04 -0.04 1.99 2.13 1xneA8 GLU 24 HG2 0.04 0.01 -0.40 -0.04 2.34 1.94 1xneA8 GLU 24 HG3 0.08 0.02 -0.08 -0.04 2.34 2.31 1xneA8 VAL 25 H 0.00 0.24 0.17 -0.55 8.24 8.11 1xneA8 VAL 25 HA 0.05 0.37 1.06 -0.75 4.13 4.85 1xneA8 VAL 25 HB 0.08 0.01 0.09 -0.04 2.12 2.26 1xneA8 VAL 25 HG13 0.16 -0.03 -0.13 -0.04 0.97 0.93 1xneA8 VAL 25 HG23 0.07 0.02 -0.12 -0.04 0.95 0.88 1xneA8 ARG 26 H 0.03 0.41 0.22 -0.55 8.46 8.57 1xneA8 ARG 26 HA 0.07 0.06 0.43 -0.75 4.34 4.15 1xneA8 ARG 26 HB2 0.01 0.06 -0.48 -0.04 1.90 1.44 1xneA8 ARG 26 HB3 0.01 0.03 -0.15 -0.04 1.80 1.65 1xneA8 ARG 26 HG2 0.01 -0.17 0.19 -0.04 1.67 1.66 1xneA8 ARG 26 HG3 -0.02 0.07 0.13 -0.04 1.67 1.81 1xneA8 ARG 26 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.09 1xneA8 ARG 26 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 1xneA8 VAL 27 H -0.03 0.18 0.16 -0.55 8.24 8.01 1xneA8 VAL 27 HA -0.12 -0.10 0.45 -0.75 4.13 3.61 1xneA8 VAL 27 HB -0.12 0.01 0.00 -0.04 2.12 1.97 1xneA8 VAL 27 HG13 -0.65 0.08 0.18 -0.04 0.97 0.54 1xneA8 VAL 27 HG23 -0.10 0.00 0.09 -0.04 0.95 0.90 1xneA8 ALA 28 H 0.05 0.00 0.15 -0.55 8.40 8.05 1xneA8 ALA 28 HA 0.07 0.14 0.57 -0.75 4.34 4.36 1xneA8 ALA 28 HB3 0.06 -0.01 0.18 -0.04 1.41 1.60 1xneA8 TYR 29 H 0.23 0.59 -0.26 -0.55 8.29 8.30 1xneA8 TYR 29 HA 0.09 0.18 0.51 -0.75 4.56 4.57 1xneA8 TYR 29 HB2 0.07 0.05 -0.01 -0.04 3.06 3.13 1xneA8 TYR 29 HB3 0.07 -0.05 -0.16 -0.04 2.98 2.80 1xneA8 TYR 29 HD2 0.14 -0.04 -0.10 -0.04 7.15 7.11 1xneA8 TYR 29 HE2 0.21 0.00 -0.01 -0.04 6.85 7.01 1xneA8 PRO 30 HA 0.01 0.05 0.52 -0.51 4.44 4.51 1xneA8 PRO 30 HB2 -0.04 0.05 0.17 -0.04 2.28 2.42 1xneA8 PRO 30 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 1xneA8 PRO 30 HG2 -0.24 0.05 0.13 -0.04 2.03 1.93 1xneA8 PRO 30 HG3 -0.24 0.06 0.10 -0.04 2.03 1.91 1xneA8 PRO 30 HD2 -0.95 0.10 0.13 -0.04 3.68 2.92 1xneA8 PRO 30 HD3 -0.55 0.16 0.20 -0.04 3.65 3.42 1xneA8 GLN 31 H 0.08 0.08 0.23 -0.55 8.47 8.32 1xneA8 GLN 31 HA 0.09 0.11 0.38 -0.75 4.36 4.18 1xneA8 GLN 31 HB2 0.15 0.02 -0.57 -0.04 2.15 1.71 1xneA8 GLN 31 HB3 0.12 -0.01 -0.14 -0.04 2.02 1.94 1xneA8 GLN 31 HG2 0.07 0.03 0.18 -0.04 2.40 2.64 1xneA8 GLN 31 HG3 0.09 0.01 0.04 -0.04 2.39 2.48 1xneA8 GLN 31 HE21 0.07 -0.00 -0.06 -0.04 6.97 6.94 1xneA8 GLN 31 HE22 0.05 -0.00 -0.05 -0.04 7.69 7.65 1xneA8 LEU 32 H 0.10 0.19 0.18 -0.55 8.37 8.29 1xneA8 LEU 32 HA 0.04 0.24 0.95 -0.75 4.35 4.83 1xneA8 LEU 32 HB2 0.02 0.09 -0.01 -0.04 1.64 1.70 1xneA8 LEU 32 HB3 -0.03 0.03 0.01 -0.04 1.64 1.61 1xneA8 LEU 32 HG 0.08 -0.09 -0.16 -0.04 1.64 1.43 1xneA8 LEU 32 HD13 -0.00 0.02 -0.09 -0.04 0.93 0.82 1xneA8 LEU 32 HD23 0.08 0.03 -0.18 -0.04 0.89 0.79 1xneA8 LYS 33 H 0.06 0.24 0.22 -0.55 8.42 8.40 1xneA8 LYS 33 HA 0.01 0.09 0.33 -0.75 4.32 4.00 1xneA8 LYS 33 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 1xneA8 LYS 33 HB3 0.06 -0.03 -0.08 -0.04 1.79 1.69 1xneA8 LYS 33 HG2 0.03 0.04 -0.37 -0.04 1.46 1.12 1xneA8 LYS 33 HG3 0.04 -0.29 -0.03 -0.04 1.46 1.13 1xneA8 LYS 33 HD2 0.02 0.07 -0.71 -0.04 1.69 1.03 1xneA8 LYS 33 HD3 0.02 0.01 -0.15 -0.04 1.68 1.52 1xneA8 LYS 33 HE2 0.01 -0.07 -0.12 -0.04 2.99 2.77 1xneA8 LYS 33 HE3 0.01 0.00 -0.13 -0.04 2.99 2.84 1xneA8 ASP 34 H 0.04 -0.14 -0.68 -0.55 8.40 7.08 1xneA8 ASP 34 HA 0.02 0.08 0.34 -0.75 4.63 4.32 1xneA8 ASP 34 HB2 0.08 -0.13 -0.12 -0.04 2.71 2.50 1xneA8 ASP 34 HB3 0.12 0.06 -0.22 -0.04 2.70 2.62 1xneA8 ILE 35 H -0.06 0.22 -0.34 -0.55 8.25 7.52 1xneA8 ILE 35 HA -0.24 -0.07 0.27 -0.75 4.18 3.38 1xneA8 ILE 35 HB -0.33 0.03 0.17 -0.04 1.89 1.72 1xneA8 ILE 35 HG12 -0.27 -0.03 -0.10 -0.04 1.49 1.05 1xneA8 ILE 35 HG13 -0.39 -0.08 0.07 -0.04 1.21 0.78 1xneA8 ILE 35 HG23 -0.10 -0.01 -0.22 -0.04 0.93 0.56 1xneA8 ILE 35 HD13 -1.44 -0.01 -0.05 -0.04 0.88 -0.66 1xneA8 LYS 36 H -0.10 0.17 0.19 -0.55 8.42 8.13 1xneA8 LYS 36 HA -0.03 0.08 0.53 -0.75 4.32 4.15 1xneA8 LYS 36 HB2 -0.01 -0.09 0.17 -0.04 1.87 1.90 1xneA8 LYS 36 HB3 -0.01 0.24 -0.04 -0.04 1.79 1.95 1xneA8 LYS 36 HG2 -0.00 -0.16 -0.04 -0.04 1.46 1.21 1xneA8 LYS 36 HG3 0.01 0.10 -0.10 -0.04 1.46 1.43 1xneA8 LYS 36 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1xneA8 LYS 36 HD3 0.01 0.24 -0.07 -0.04 1.68 1.82 1xneA8 LYS 36 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.91 1xneA8 LYS 36 HE3 0.06 -0.07 -0.08 -0.04 2.99 2.86 1xneA8 ARG 37 H -0.01 0.12 0.14 -0.55 8.46 8.16 1xneA8 ARG 37 HA 0.00 0.08 0.38 -0.75 4.34 4.05 1xneA8 ARG 37 HB2 -0.00 -0.12 0.08 -0.04 1.90 1.82 1xneA8 ARG 37 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 1xneA8 ARG 37 HG2 0.01 0.01 0.08 -0.04 1.67 1.73 1xneA8 ARG 37 HG3 0.01 0.26 -0.19 -0.04 1.67 1.70 1xneA8 ARG 37 HD2 0.00 -0.06 0.05 -0.04 3.22 3.16 1xneA8 ARG 37 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.07 1xneA8 GLY 38 H 0.02 0.40 0.26 -0.55 8.43 8.57 1xneA8 GLY 38 HA2 0.02 0.01 0.44 -0.51 4.01 3.97 1xneA8 GLY 38 HA3 0.02 0.14 0.78 -0.51 4.01 4.44 1xneA8 ASP 39 H 0.01 0.22 -0.32 -0.55 8.40 7.76 1xneA8 ASP 39 HA 0.06 0.06 0.51 -0.75 4.63 4.51 1xneA8 ASP 39 HB2 -0.04 0.04 0.08 -0.04 2.71 2.75 1xneA8 ASP 39 HB3 0.07 0.02 0.17 -0.04 2.70 2.93 1xneA8 LYS 40 H 0.12 0.66 0.34 -0.55 8.42 8.98 1xneA8 LYS 40 HA 0.06 0.07 1.02 -0.75 4.32 4.72 1xneA8 LYS 40 HB2 0.06 0.01 0.05 -0.04 1.87 1.94 1xneA8 LYS 40 HB3 0.07 0.07 -0.05 -0.04 1.79 1.83 1xneA8 LYS 40 HG2 0.07 -0.16 -0.23 -0.04 1.46 1.10 1xneA8 LYS 40 HG3 0.07 0.12 0.03 -0.04 1.46 1.64 1xneA8 LYS 40 HD2 0.05 -0.13 -0.05 -0.04 1.69 1.52 1xneA8 LYS 40 HD3 0.05 0.03 -0.08 -0.04 1.68 1.63 1xneA8 LYS 40 HE2 0.04 0.04 -0.08 -0.04 2.99 2.94 1xneA8 LYS 40 HE3 0.05 0.00 -0.11 -0.04 2.99 2.88 1xneA8 ILE 41 H 0.07 0.75 0.30 -0.55 8.25 8.82 1xneA8 ILE 41 HA 0.09 0.01 1.11 -0.75 4.18 4.64 1xneA8 ILE 41 HB 0.02 -0.02 -0.05 -0.04 1.89 1.79 1xneA8 ILE 41 HG12 -0.17 0.02 -0.08 -0.04 1.49 1.21 1xneA8 ILE 41 HG13 -0.08 -0.02 -0.63 -0.04 1.21 0.44 1xneA8 ILE 41 HG23 -0.33 -0.00 -0.14 -0.04 0.93 0.41 1xneA8 ILE 41 HD13 -0.08 0.00 -0.23 -0.04 0.88 0.54 1xneA8 ILE 42 H 0.02 0.82 0.18 -0.55 8.25 8.72 1xneA8 ILE 42 HA 0.12 0.31 1.00 -0.75 4.18 4.85 1xneA8 ILE 42 HB 0.02 -0.12 0.02 -0.04 1.89 1.77 1xneA8 ILE 42 HG12 0.05 -0.07 -0.36 -0.04 1.49 1.07 1xneA8 ILE 42 HG13 0.03 0.06 -0.20 -0.04 1.21 1.06 1xneA8 ILE 42 HG23 0.03 -0.03 -0.26 -0.04 0.93 0.62 1xneA8 ILE 42 HD13 0.06 0.04 -0.42 -0.04 0.88 0.52 1xneA8 PHE 43 H 0.35 0.74 0.24 -0.55 8.34 9.12 1xneA8 PHE 43 HA -0.09 0.23 0.82 -0.75 4.62 4.83 1xneA8 PHE 43 HB2 -0.08 0.12 0.20 -0.04 3.15 3.35 1xneA8 PHE 43 HB3 -0.08 -0.05 0.00 -0.04 3.06 2.90 1xneA8 PHE 43 HD2 -0.14 -0.00 -0.12 -0.04 7.28 6.97 1xneA8 PHE 43 HE2 -0.46 -0.01 -0.16 -0.04 7.38 6.71 1xneA8 PHE 43 HZ -1.30 0.02 -0.18 -0.04 7.32 5.81 1xneA8 ASN 44 H -0.12 0.89 0.48 -0.55 8.53 9.23 1xneA8 ASN 44 HA -0.42 -0.09 0.42 -0.75 4.76 3.91 1xneA8 ASN 44 HB2 -0.05 0.14 -0.35 -0.04 2.88 2.58 1xneA8 ASN 44 HB3 -0.17 0.06 0.13 -0.04 2.79 2.76 1xneA8 ASN 44 HD21 -0.14 0.00 0.00 -0.04 7.03 6.85 1xneA8 ASN 44 HD22 -0.08 0.07 -0.12 -0.04 7.74 7.57 1xneA8 ASP 45 H -0.10 0.10 -0.98 -0.55 8.40 6.88 1xneA8 ASP 45 HA -0.03 -0.05 0.04 -0.75 4.63 3.83 1xneA8 ASP 45 HB2 -0.09 0.14 0.13 -0.04 2.71 2.85 1xneA8 ASP 45 HB3 -0.00 -0.00 0.01 -0.04 2.70 2.66 1xneA8 LEU 46 H -0.00 0.01 -0.22 -0.55 8.37 7.60 1xneA8 LEU 46 HA -0.01 0.06 0.41 -0.75 4.35 4.04 1xneA8 LEU 46 HB2 -0.04 0.22 0.00 -0.04 1.64 1.78 1xneA8 LEU 46 HB3 -0.04 -0.01 -0.23 -0.04 1.64 1.32 1xneA8 LEU 46 HG -0.01 0.00 -0.19 -0.04 1.64 1.40 1xneA8 LEU 46 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1xneA8 LEU 46 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 1xneA8 ILE 47 H 0.02 0.37 0.12 -0.55 8.25 8.21 1xneA8 ILE 47 HA 0.00 0.30 1.01 -0.75 4.18 4.75 1xneA8 ILE 47 HB 0.00 -0.06 0.17 -0.04 1.89 1.96 1xneA8 ILE 47 HG12 -0.02 0.07 -0.02 -0.04 1.49 1.48 1xneA8 ILE 47 HG13 -0.01 -0.04 -0.31 -0.04 1.21 0.81 1xneA8 ILE 47 HG23 -0.06 0.05 -0.06 -0.04 0.93 0.82 1xneA8 ILE 47 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1xneA8 PRO 48 HA 0.07 0.06 0.62 -0.51 4.44 4.67 1xneA8 PRO 48 HB2 0.04 0.02 -0.00 -0.04 2.28 2.30 1xneA8 PRO 48 HB3 0.03 -0.02 0.03 -0.04 2.02 2.03 1xneA8 PRO 48 HG2 0.02 0.10 0.09 -0.04 2.03 2.20 1xneA8 PRO 48 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1xneA8 PRO 48 HD2 0.01 0.19 0.32 -0.04 3.68 4.16 1xneA8 PRO 48 HD3 0.01 0.36 0.24 -0.04 3.65 4.22 1xneA8 ALA 49 H 0.08 0.33 0.35 -0.55 8.40 8.61 1xneA8 ALA 49 HA 0.08 0.01 0.81 -0.75 4.34 4.49 1xneA8 ALA 49 HB3 0.05 -0.01 -0.16 -0.04 1.41 1.25 1xneA8 GLU 50 H 0.13 0.58 0.25 -0.55 8.60 9.02 1xneA8 GLU 50 HA 0.07 0.26 1.21 -0.75 4.29 5.08 1xneA8 GLU 50 HB2 0.05 0.02 0.03 -0.04 2.09 2.15 1xneA8 GLU 50 HB3 0.06 0.02 0.12 -0.04 1.99 2.15 1xneA8 GLU 50 HG2 0.04 -0.07 -0.36 -0.04 2.34 1.91 1xneA8 GLU 50 HG3 0.04 0.09 0.06 -0.04 2.34 2.49 1xneA8 VAL 51 H 0.05 0.60 0.14 -0.55 8.24 8.48 1xneA8 VAL 51 HA 0.11 0.16 0.73 -0.75 4.13 4.38 1xneA8 VAL 51 HB 0.01 -0.11 0.22 -0.04 2.12 2.21 1xneA8 VAL 51 HG13 0.01 -0.00 -0.50 -0.04 0.97 0.43 1xneA8 VAL 51 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.67 1xneA8 VAL 52 H 0.06 0.35 0.15 -0.55 8.24 8.25 1xneA8 VAL 52 HA 0.02 0.10 0.53 -0.75 4.13 4.02 1xneA8 VAL 52 HB -0.01 -0.03 -0.08 -0.04 2.12 1.96 1xneA8 VAL 52 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.87 1xneA8 VAL 52 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1xneA8 GLU 53 H 0.02 0.36 0.12 -0.55 8.60 8.55 1xneA8 GLU 53 HA -0.00 0.04 0.43 -0.75 4.29 4.00 1xneA8 GLU 53 HB2 -0.01 0.19 0.04 -0.04 2.09 2.28 1xneA8 GLU 53 HB3 -0.01 -0.07 -0.16 -0.04 1.99 1.71 1xneA8 GLU 53 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.18 1xneA8 GLU 53 HG3 -0.02 0.04 -0.39 -0.04 2.34 1.93 1xneA8 VAL 54 H -0.02 0.18 0.18 -0.55 8.24 8.04 1xneA8 VAL 54 HA -0.01 0.15 1.10 -0.75 4.13 4.61 1xneA8 VAL 54 HB -0.02 -0.08 -0.12 -0.04 2.12 1.85 1xneA8 VAL 54 HG13 -0.03 0.02 0.03 -0.04 0.97 0.94 1xneA8 VAL 54 HG23 -0.03 0.05 -0.10 -0.04 0.95 0.84 1xneA8 LYS 55 H -0.04 0.66 0.34 -0.55 8.42 8.82 1xneA8 LYS 55 HA -0.14 0.13 0.87 -0.75 4.32 4.42 1xneA8 LYS 55 HB2 -0.05 0.03 -0.10 -0.04 1.87 1.71 1xneA8 LYS 55 HB3 -0.15 -0.08 -0.05 -0.04 1.79 1.47 1xneA8 LYS 55 HG2 -0.13 -0.04 -0.03 -0.04 1.46 1.22 1xneA8 LYS 55 HG3 -0.20 0.00 0.15 -0.04 1.46 1.37 1xneA8 LYS 55 HD2 -0.06 0.19 -0.06 -0.04 1.69 1.72 1xneA8 LYS 55 HD3 -0.03 -0.05 -0.28 -0.04 1.68 1.28 1xneA8 LYS 55 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.87 1xneA8 LYS 55 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1xneA8 LYS 56 H -0.27 0.26 0.21 -0.55 8.42 8.06 1xneA8 LYS 56 HA -0.08 0.11 1.05 -0.75 4.32 4.64 1xneA8 LYS 56 HB2 -0.06 0.04 -0.05 -0.04 1.87 1.76 1xneA8 LYS 56 HB3 -0.09 -0.02 0.09 -0.04 1.79 1.73 1xneA8 LYS 56 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.38 1xneA8 LYS 56 HG3 -0.00 0.10 0.27 -0.04 1.46 1.78 1xneA8 LYS 56 HD2 0.01 -0.01 0.07 -0.04 1.69 1.72 1xneA8 LYS 56 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1xneA8 LYS 56 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1xneA8 LYS 56 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1xneA8 TYR 57 H 0.06 0.39 0.19 -0.55 8.29 8.38 1xneA8 TYR 57 HA -0.02 0.19 0.80 -0.75 4.56 4.78 1xneA8 TYR 57 HB2 -0.01 0.01 -0.12 -0.04 3.06 2.90 1xneA8 TYR 57 HB3 -0.03 -0.12 0.07 -0.04 2.98 2.85 1xneA8 TYR 57 HD2 -0.00 -0.03 -0.05 -0.04 7.15 7.02 1xneA8 TYR 57 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1xneA8 GLU 58 H 0.12 0.02 0.15 -0.55 8.60 8.35 1xneA8 GLU 58 HA -0.02 0.28 1.01 -0.75 4.29 4.80 1xneA8 GLU 58 HB2 -0.02 -0.09 0.19 -0.04 2.09 2.13 1xneA8 GLU 58 HB3 -0.07 0.02 0.02 -0.04 1.99 1.92 1xneA8 GLU 58 HG2 0.01 0.11 -0.13 -0.04 2.34 2.29 1xneA8 GLU 58 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 1xneA8 THR 59 H -0.12 0.03 0.17 -0.55 8.28 7.81 1xneA8 THR 59 HA -0.65 0.23 0.68 -0.75 4.39 3.90 1xneA8 THR 59 HB -0.18 -0.11 0.08 -0.04 4.32 4.07 1xneA8 THR 59 HG23 -0.17 0.04 0.01 -0.04 1.22 1.07 1xneA8 PHE 60 H -0.76 0.19 0.17 -0.55 8.34 7.38 1xneA8 PHE 60 HA -0.05 0.18 0.57 -0.75 4.62 4.56 1xneA8 PHE 60 HB2 -0.01 -0.01 0.04 -0.04 3.15 3.13 1xneA8 PHE 60 HB3 -0.14 0.11 0.04 -0.04 3.06 3.03 1xneA8 PHE 60 HD2 -0.08 0.06 0.02 -0.04 7.28 7.23 1xneA8 PHE 60 HE2 -0.07 -0.13 -0.10 -0.04 7.38 7.04 1xneA8 PHE 60 HZ -0.05 0.09 -0.16 -0.04 7.32 7.16 1xneA8 ARG 61 H 0.12 0.10 0.05 -0.55 8.46 8.17 1xneA8 ARG 61 HA 0.34 0.14 0.30 -0.75 4.34 4.37 1xneA8 ARG 61 HB2 0.11 0.09 -0.01 -0.04 1.90 2.04 1xneA8 ARG 61 HB3 0.13 0.05 0.09 -0.04 1.80 2.03 1xneA8 ARG 61 HG2 -0.00 0.08 0.01 -0.04 1.67 1.71 1xneA8 ARG 61 HG3 -0.02 -0.30 0.01 -0.04 1.67 1.31 1xneA8 ARG 61 HD2 -0.05 -0.05 -0.11 -0.04 3.22 2.97 1xneA8 ARG 61 HD3 0.01 0.07 -0.54 -0.04 3.22 2.72 1xneA8 GLN 62 H -0.05 0.01 -0.53 -0.55 8.47 7.35 1xneA8 GLN 62 HA -0.07 0.14 0.37 -0.75 4.36 4.05 1xneA8 GLN 62 HB2 -0.16 -0.09 0.02 -0.04 2.15 1.88 1xneA8 GLN 62 HB3 -0.40 0.08 -0.07 -0.04 2.02 1.59 1xneA8 GLN 62 HG2 -0.13 0.02 0.01 -0.04 2.40 2.26 1xneA8 GLN 62 HG3 -0.24 0.01 0.00 -0.04 2.39 2.12 1xneA8 GLN 62 HE21 -1.37 -0.01 -0.18 -0.04 6.97 5.37 1xneA8 GLN 62 HE22 -0.60 0.01 -0.06 -0.04 7.69 7.01 1xneA8 VAL 63 H -0.06 0.22 -0.37 -0.55 8.24 7.48 1xneA8 VAL 63 HA -0.07 0.01 0.41 -0.75 4.13 3.73 1xneA8 VAL 63 HB 0.07 0.19 0.17 -0.04 2.12 2.51 1xneA8 VAL 63 HG13 0.10 -0.00 -0.19 -0.04 0.97 0.83 1xneA8 VAL 63 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 1xneA8 LEU 64 H 0.06 0.37 -0.27 -0.55 8.37 7.98 1xneA8 LEU 64 HA -0.08 0.21 0.41 -0.75 4.35 4.13 1xneA8 LEU 64 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.61 1xneA8 LEU 64 HB3 -1.30 -0.05 0.03 -0.04 1.64 0.28 1xneA8 LEU 64 HG -0.26 0.02 -0.08 -0.04 1.64 1.27 1xneA8 LEU 64 HD13 0.11 0.05 -0.17 -0.04 0.93 0.88 1xneA8 LEU 64 HD23 -0.39 -0.05 -0.07 -0.04 0.89 0.34 1xneA8 ARG 65 H 0.05 0.07 -0.90 -0.55 8.46 7.12 1xneA8 ARG 65 HA 0.18 0.11 0.71 -0.75 4.34 4.59 1xneA8 ARG 65 HB2 -0.02 0.13 0.18 -0.04 1.90 2.15 1xneA8 ARG 65 HB3 0.03 -0.06 -0.00 -0.04 1.80 1.73 1xneA8 ARG 65 HG2 0.31 0.07 -0.12 -0.04 1.67 1.88 1xneA8 ARG 65 HG3 0.05 -0.16 -0.10 -0.04 1.67 1.42 1xneA8 ARG 65 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1xneA8 ARG 65 HD3 0.07 0.03 -0.02 -0.04 3.22 3.25 1xneA8 GLU 66 H -0.03 0.33 0.07 -0.55 8.60 8.43 1xneA8 GLU 66 HA 0.04 0.09 0.62 -0.75 4.29 4.29 1xneA8 GLU 66 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 1xneA8 GLU 66 HB3 0.18 -0.01 -0.04 -0.04 1.99 2.09 1xneA8 GLU 66 HG2 0.06 0.03 0.04 -0.04 2.34 2.44 1xneA8 GLU 66 HG3 0.08 -0.05 -0.01 -0.04 2.34 2.32 1xneA8 GLU 67 H 0.05 0.47 0.12 -0.55 8.60 8.70 1xneA8 GLU 67 HA 0.04 0.12 0.73 -0.75 4.29 4.43 1xneA8 GLU 67 HB2 0.07 0.14 0.09 -0.04 2.09 2.34 1xneA8 GLU 67 HB3 0.04 0.01 -0.00 -0.04 1.99 2.00 1xneA8 GLU 67 HG2 0.08 -0.06 -0.07 -0.04 2.34 2.24 1xneA8 GLU 67 HG3 0.07 0.03 -0.10 -0.04 2.34 2.30 1xneA8 PRO 68 HA 0.01 0.21 0.46 -0.51 4.44 4.60 1xneA8 PRO 68 HB2 0.00 -0.26 0.09 -0.04 2.28 2.07 1xneA8 PRO 68 HB3 0.01 0.11 0.11 -0.04 2.02 2.21 1xneA8 PRO 68 HG2 -0.01 -0.05 0.03 -0.04 2.03 1.96 1xneA8 PRO 68 HG3 -0.00 0.11 0.06 -0.04 2.03 2.16 1xneA8 PRO 68 HD2 0.01 0.06 0.15 -0.04 3.68 3.85 1xneA8 PRO 68 HD3 0.02 0.25 0.22 -0.04 3.65 4.09 1xneA8 ILE 69 H -0.00 0.04 0.21 -0.55 8.25 7.95 1xneA8 ILE 69 HA 0.04 0.23 0.91 -0.75 4.18 4.60 1xneA8 ILE 69 HB -0.03 0.01 0.08 -0.04 1.89 1.90 1xneA8 ILE 69 HG12 -0.06 -0.02 -0.10 -0.04 1.49 1.28 1xneA8 ILE 69 HG13 -0.12 0.13 -0.31 -0.04 1.21 0.87 1xneA8 ILE 69 HG23 0.03 0.00 -0.16 -0.04 0.93 0.76 1xneA8 ILE 69 HD13 -0.36 0.02 -0.09 -0.04 0.88 0.40 1xneA8 ASP 70 H 0.01 -0.04 0.17 -0.55 8.40 8.00 1xneA8 ASP 70 HA 0.03 0.21 0.45 -0.75 4.63 4.57 1xneA8 ASP 70 HB2 0.01 0.10 -0.01 -0.04 2.71 2.77 1xneA8 ASP 70 HB3 0.01 0.02 0.13 -0.04 2.70 2.83 1xneA8 LYS 71 H -0.00 -0.07 -0.20 -0.55 8.42 7.58 1xneA8 LYS 71 HA -0.03 0.28 0.43 -0.75 4.32 4.25 1xneA8 LYS 71 HB2 -0.03 -0.09 0.02 -0.04 1.87 1.73 1xneA8 LYS 71 HB3 -0.07 -0.05 0.02 -0.04 1.79 1.66 1xneA8 LYS 71 HG2 -0.03 -0.04 -0.03 -0.04 1.46 1.33 1xneA8 LYS 71 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 1xneA8 LYS 71 HD2 -0.08 -0.05 -0.00 -0.04 1.69 1.52 1xneA8 LYS 71 HD3 -0.07 0.20 0.03 -0.04 1.68 1.79 1xneA8 LYS 71 HE2 -0.05 0.07 -0.03 -0.04 2.99 2.94 1xneA8 LYS 71 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1xneA8 ILE 72 H -0.01 -0.03 -0.44 -0.55 8.25 7.22 1xneA8 ILE 72 HA -0.11 0.15 0.44 -0.75 4.18 3.91 1xneA8 ILE 72 HB 0.03 -0.01 0.13 -0.04 1.89 1.99 1xneA8 ILE 72 HG12 -0.01 -0.06 -0.05 -0.04 1.49 1.33 1xneA8 ILE 72 HG13 -0.00 -0.02 -0.05 -0.04 1.21 1.10 1xneA8 ILE 72 HG23 -0.17 -0.03 -0.07 -0.04 0.93 0.61 1xneA8 ILE 72 HD13 0.07 -0.05 -0.07 -0.04 0.88 0.78 1xneA8 PHE 73 H 0.09 0.92 -0.07 -0.55 8.34 8.72 1xneA8 PHE 73 HA -0.02 0.21 0.96 -0.75 4.62 5.01 1xneA8 PHE 73 HB2 -0.07 0.07 0.11 -0.04 3.15 3.22 1xneA8 PHE 73 HB3 -0.06 -0.20 -0.03 -0.04 3.06 2.73 1xneA8 PHE 73 HD2 -0.11 -0.03 -0.01 -0.04 7.28 7.09 1xneA8 PHE 73 HE2 -0.39 -0.02 -0.04 -0.04 7.38 6.89 1xneA8 PHE 73 HZ -0.24 0.00 -0.05 -0.04 7.32 6.99 1xneA8 PRO 74 HA 0.05 0.27 0.58 -0.51 4.44 4.82 1xneA8 PRO 74 HB2 0.05 -0.00 0.01 -0.04 2.28 2.29 1xneA8 PRO 74 HB3 0.04 0.05 0.08 -0.04 2.02 2.14 1xneA8 PRO 74 HG2 0.09 -0.01 0.05 -0.04 2.03 2.12 1xneA8 PRO 74 HG3 0.06 0.02 0.05 -0.04 2.03 2.12 1xneA8 PRO 74 HD2 0.24 -0.02 0.22 -0.04 3.68 4.08 1xneA8 PRO 74 HD3 0.06 0.33 0.16 -0.04 3.65 4.15 1xneA8 ASP 75 H 0.13 0.09 -0.22 -0.55 8.40 7.85 1xneA8 ASP 75 HA 0.02 0.11 0.36 -0.75 4.63 4.36 1xneA8 ASP 75 HB2 -0.03 -0.03 -0.01 -0.04 2.71 2.60 1xneA8 ASP 75 HB3 -0.07 -0.01 -0.13 -0.04 2.70 2.44 1xneA8 LYS 76 H 0.06 0.24 -0.79 -0.55 8.42 7.37 1xneA8 LYS 76 HA 0.02 0.04 0.19 -0.75 4.32 3.83 1xneA8 LYS 76 HB2 0.01 0.08 -0.28 -0.04 1.87 1.64 1xneA8 LYS 76 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 1xneA8 LYS 76 HG2 0.02 -0.11 0.06 -0.04 1.46 1.39 1xneA8 LYS 76 HG3 0.02 0.17 -0.02 -0.04 1.46 1.58 1xneA8 LYS 76 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 1xneA8 LYS 76 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1xneA8 LYS 76 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1xneA8 LYS 76 HE3 0.01 0.14 -0.04 -0.04 2.99 3.06 1xneA8 PRO 77 HA -0.08 0.17 0.40 -0.51 4.44 4.42 1xneA8 PRO 77 HB2 -0.19 -0.08 -0.01 -0.04 2.28 1.96 1xneA8 PRO 77 HB3 -0.24 0.05 -0.04 -0.04 2.02 1.75 1xneA8 PRO 77 HG2 -0.21 0.03 -0.09 -0.04 2.03 1.71 1xneA8 PRO 77 HG3 -0.57 0.04 -0.08 -0.04 2.03 1.38 1xneA8 PRO 77 HD2 0.02 0.14 -0.02 -0.04 3.68 3.78 1xneA8 PRO 77 HD3 -0.01 -0.03 -0.17 -0.04 3.65 3.40 1xneA8 SER 78 H -0.06 0.05 0.16 -0.55 8.46 8.07 1xneA8 SER 78 HA 0.03 0.35 0.88 -0.75 4.49 4.99 1xneA8 SER 78 HB2 0.02 -0.26 0.12 -0.04 3.95 3.80 1xneA8 SER 78 HB3 0.06 0.03 0.14 -0.04 3.93 4.12 1xneA8 PHE 79 H 0.22 0.26 0.15 -0.55 8.34 8.41 1xneA8 PHE 79 HA 0.05 0.14 0.30 -0.75 4.62 4.35 1xneA8 PHE 79 HB2 0.02 0.01 0.17 -0.04 3.15 3.31 1xneA8 PHE 79 HB3 0.03 0.02 -0.04 -0.04 3.06 3.02 1xneA8 PHE 79 HD2 0.04 -0.04 -0.00 -0.04 7.28 7.24 1xneA8 PHE 79 HE2 0.03 0.01 -0.00 -0.04 7.38 7.38 1xneA8 PHE 79 HZ 0.02 0.10 -0.34 -0.04 7.32 7.05 1xneA8 GLU 80 H 0.15 0.05 -0.26 -0.55 8.60 7.99 1xneA8 GLU 80 HA 0.13 0.16 0.50 -0.75 4.29 4.33 1xneA8 GLU 80 HB2 0.07 -0.01 0.07 -0.04 2.09 2.18 1xneA8 GLU 80 HB3 0.04 0.03 -0.04 -0.04 1.99 1.99 1xneA8 GLU 80 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 1xneA8 GLU 80 HG3 0.06 0.02 0.04 -0.04 2.34 2.42 1xneA8 LYS 81 H 0.02 -0.02 -0.14 -0.55 8.42 7.72 1xneA8 LYS 81 HA -0.03 0.09 0.43 -0.75 4.32 4.05 1xneA8 LYS 81 HB2 -0.03 -0.06 0.19 -0.04 1.87 1.93 1xneA8 LYS 81 HB3 -0.10 -0.03 0.13 -0.04 1.79 1.74 1xneA8 LYS 81 HG2 -0.10 0.02 0.02 -0.04 1.46 1.36 1xneA8 LYS 81 HG3 -0.05 0.03 0.05 -0.04 1.46 1.45 1xneA8 LYS 81 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.64 1xneA8 LYS 81 HD3 -0.10 0.02 0.01 -0.04 1.68 1.57 1xneA8 LYS 81 HE2 -0.06 -0.00 -0.00 -0.04 2.99 2.88 1xneA8 LYS 81 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1xneA8 ALA 82 H -0.07 0.98 -0.05 -0.55 8.40 8.72 1xneA8 ALA 82 HA -0.38 0.00 0.27 -0.75 4.34 3.48 1xneA8 ALA 82 HB3 -0.05 0.05 -0.10 -0.04 1.41 1.27 1xneA8 LEU 83 H 0.09 0.23 -0.59 -0.55 8.37 7.55 1xneA8 LEU 83 HA 0.30 0.01 0.43 -0.75 4.35 4.33 1xneA8 LEU 83 HB2 0.17 -0.08 0.07 -0.04 1.64 1.76 1xneA8 LEU 83 HB3 0.13 0.10 0.20 -0.04 1.64 2.02 1xneA8 LEU 83 HG 0.06 0.03 -0.07 -0.04 1.64 1.62 1xneA8 LEU 83 HD13 0.12 -0.03 -0.01 -0.04 0.93 0.96 1xneA8 LEU 83 HD23 0.07 0.03 -0.09 -0.04 0.89 0.86 1xneA8 LYS 84 H 0.03 0.44 -0.03 -0.55 8.42 8.30 1xneA8 LYS 84 HA 0.06 -0.00 0.42 -0.75 4.32 4.05 1xneA8 LYS 84 HB2 0.01 0.01 0.12 -0.04 1.87 1.98 1xneA8 LYS 84 HB3 -0.03 -0.04 0.19 -0.04 1.79 1.86 1xneA8 LYS 84 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 1xneA8 LYS 84 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 1xneA8 LYS 84 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 1xneA8 LYS 84 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.56 1xneA8 LYS 84 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1xneA8 LYS 84 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1xneA8 ARG 85 H -0.11 0.70 0.04 -0.55 8.46 8.54 1xneA8 ARG 85 HA -0.13 -0.06 0.28 -0.75 4.34 3.68 1xneA8 ARG 85 HB2 -0.35 0.04 0.04 -0.04 1.90 1.59 1xneA8 ARG 85 HB3 -0.29 -0.02 -0.12 -0.04 1.80 1.32 1xneA8 ARG 85 HG2 -0.15 -0.03 -0.01 -0.04 1.67 1.44 1xneA8 ARG 85 HG3 -0.25 -0.06 -0.06 -0.04 1.67 1.26 1xneA8 ARG 85 HD2 -0.29 -0.00 -0.06 -0.04 3.22 2.83 1xneA8 ARG 85 HD3 -0.14 0.00 -0.05 -0.04 3.22 2.99 1xneA8 PHE 86 H -0.08 0.46 -0.29 -0.55 8.34 7.88 1xneA8 PHE 86 HA -0.04 -0.08 0.32 -0.75 4.62 4.07 1xneA8 PHE 86 HB2 -0.06 0.14 0.23 -0.04 3.15 3.42 1xneA8 PHE 86 HB3 -0.13 -0.10 -0.04 -0.04 3.06 2.75 1xneA8 PHE 86 HD2 0.01 -0.07 -0.17 -0.04 7.28 7.01 1xneA8 PHE 86 HE2 0.09 -0.03 -0.13 -0.04 7.38 7.27 1xneA8 PHE 86 HZ 0.12 -0.01 -0.10 -0.04 7.32 7.29 1xneA8 HIS 87 H -0.01 0.08 0.15 -0.55 8.41 8.08 1xneA8 HIS 87 HA -0.18 0.02 0.46 -0.75 4.63 4.18 1xneA8 HIS 87 HB2 0.04 -0.10 0.11 -0.04 3.26 3.27 1xneA8 HIS 87 HB3 -0.07 0.01 -0.40 -0.04 3.20 2.69 1xneA8 HIS 87 HD2 0.02 -0.01 -0.22 -0.04 6.97 6.72 1xneA8 HIS 87 HE1 -0.01 -0.06 0.02 -0.04 7.75 7.66 1xneA8 ASN 88 H -0.59 0.61 -0.71 -0.55 8.53 7.30 1xneA8 ASN 88 HA -0.68 -0.05 0.22 -0.75 4.76 3.49 1xneA8 ASN 88 HB2 -0.34 0.43 0.13 -0.04 2.88 3.05 1xneA8 ASN 88 HB3 -0.22 -0.05 0.03 -0.04 2.79 2.51 1xneA8 ASN 88 HD21 -0.12 0.22 0.03 -0.04 7.03 7.12 1xneA8 ASN 88 HD22 -0.07 -0.09 0.01 -0.04 7.74 7.55 1xneA8 MET 89 H -0.15 0.08 0.08 -0.55 8.47 7.93 1xneA8 MET 89 HA -0.02 -0.04 0.41 -0.75 4.52 4.12 1xneA8 MET 89 HB2 0.13 0.23 0.11 -0.04 2.15 2.57 1xneA8 MET 89 HB3 0.16 -0.05 0.02 -0.04 2.03 2.11 1xneA8 MET 89 HG2 -0.02 -0.05 -0.01 -0.04 2.63 2.51 1xneA8 MET 89 HG3 -0.07 0.07 -0.33 -0.04 2.56 2.18 1xneA8 MET 89 HE3 0.15 0.04 -0.13 -0.04 2.10 2.12 1xneA8 TYR 90 H -0.31 0.78 0.25 -0.55 8.29 8.46 1xneA8 TYR 90 HA -0.00 0.11 0.90 -0.75 4.56 4.81 1xneA8 TYR 90 HB2 0.01 -0.04 0.10 -0.04 3.06 3.09 1xneA8 TYR 90 HB3 0.00 -0.07 -0.01 -0.04 2.98 2.86 1xneA8 TYR 90 HD2 0.02 -0.06 0.11 -0.04 7.15 7.18 1xneA8 TYR 90 HE2 0.00 -0.06 0.05 -0.04 6.85 6.80 1xneA8 PRO 91 HA 0.06 0.22 0.59 -0.51 4.44 4.80 1xneA8 PRO 91 HB2 0.08 0.21 -0.11 -0.04 2.28 2.42 1xneA8 PRO 91 HB3 0.09 -0.02 -0.07 -0.04 2.02 1.98 1xneA8 PRO 91 HG2 0.01 -0.03 -0.01 -0.04 2.03 1.96 1xneA8 PRO 91 HG3 -0.02 -0.03 -0.09 -0.04 2.03 1.85 1xneA8 PRO 91 HD2 0.02 0.06 0.07 -0.04 3.68 3.79 1xneA8 PRO 91 HD3 -0.04 0.09 -0.79 -0.04 3.65 2.87 1xneA8 LYS 92 H 0.00 0.12 -0.04 -0.55 8.42 7.95 1xneA8 LYS 92 HA -0.12 -0.04 0.35 -0.75 4.32 3.76 1xneA8 LYS 92 HB2 0.03 0.02 -0.42 -0.04 1.87 1.45 1xneA8 LYS 92 HB3 -0.04 0.09 0.44 -0.04 1.79 2.24 1xneA8 LYS 92 HG2 -0.18 -0.05 0.02 -0.04 1.46 1.21 1xneA8 LYS 92 HG3 -0.10 -0.02 -0.01 -0.04 1.46 1.29 1xneA8 LYS 92 HD2 -0.49 -0.03 -0.05 -0.04 1.69 1.07 1xneA8 LYS 92 HD3 -0.97 0.06 -0.28 -0.04 1.68 0.45 1xneA8 LYS 92 HE2 -0.88 -0.01 -0.15 -0.04 2.99 1.91 1xneA8 LYS 92 HE3 -0.39 -0.01 -0.01 -0.04 2.99 2.54 1xneA8 TRP 93 H 0.12 0.47 -0.20 -0.55 7.97 7.81 1xneA8 TRP 93 HA -0.02 0.10 0.71 -0.75 4.62 4.66 1xneA8 TRP 93 HB2 -0.14 0.11 0.08 -0.04 3.23 3.23 1xneA8 TRP 93 HB3 -0.08 -0.03 0.08 -0.04 3.23 3.16 1xneA8 TRP 93 HD1 -0.07 0.05 0.02 -0.04 7.22 7.18 1xneA8 TRP 93 HE1 0.05 -0.01 -0.01 -0.04 10.20 10.18 1xneA8 TRP 93 HE3 -0.03 -0.09 0.10 -0.04 7.59 7.52 1xneA8 TRP 93 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 1xneA8 TRP 93 HZ3 -0.02 -0.02 0.02 -0.04 7.13 7.07 1xneA8 TRP 93 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.13 1xneA8 LYS 94 H 0.40 0.05 0.08 -0.55 8.42 8.40 1xneA8 LYS 94 HA 0.13 0.01 0.27 -0.75 4.32 3.97 1xneA8 LYS 94 HB2 0.13 -0.02 0.12 -0.04 1.87 2.06 1xneA8 LYS 94 HB3 0.05 0.06 -0.08 -0.04 1.79 1.78 1xneA8 LYS 94 HG2 0.08 -0.15 0.13 -0.04 1.46 1.47 1xneA8 LYS 94 HG3 0.07 -0.00 0.05 -0.04 1.46 1.54 1xneA8 LYS 94 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1xneA8 LYS 94 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 1xneA8 LYS 94 HE2 0.06 0.04 0.04 -0.04 2.99 3.08 1xneA8 LYS 94 HE3 0.04 -0.02 0.03 -0.04 2.99 2.99 1xneA8 GLU 95 H 0.10 0.04 0.10 -0.55 8.60 8.30 1xneA8 GLU 95 HA 0.16 0.07 0.35 -0.75 4.29 4.12 1xneA8 GLU 95 HB2 0.09 -0.05 0.18 -0.04 2.09 2.27 1xneA8 GLU 95 HB3 0.09 -0.00 0.06 -0.04 1.99 2.10 1xneA8 GLU 95 HG2 0.20 0.02 -0.00 -0.04 2.34 2.51 1xneA8 GLU 95 HG3 0.17 0.04 0.02 -0.04 2.34 2.53 1xneA8 TYR 96 H 0.10 0.21 0.08 -0.55 8.29 8.13 1xneA8 TYR 96 HA -0.08 -0.04 0.51 -0.75 4.56 4.19 1xneA8 TYR 96 HB2 -0.02 0.03 -0.66 -0.04 3.06 2.38 1xneA8 TYR 96 HB3 -0.05 0.01 0.05 -0.04 2.98 2.95 1xneA8 TYR 96 HD2 -0.02 0.08 0.03 -0.04 7.15 7.20 1xneA8 TYR 96 HE2 0.00 -0.04 0.00 -0.04 6.85 6.77 1xneA8 ARG 97 H -0.36 0.06 0.09 -0.55 8.46 7.69 1xneA8 ARG 97 HA -0.09 0.08 0.38 -0.75 4.34 3.96 1xneA8 ARG 97 HB2 -0.43 -0.01 0.00 -0.04 1.90 1.42 1xneA8 ARG 97 HB3 -0.37 0.10 0.10 -0.04 1.80 1.60 1xneA8 ARG 97 HG2 -0.26 -0.05 0.08 -0.04 1.67 1.40 1xneA8 ARG 97 HG3 -0.00 -0.05 -0.06 -0.04 1.67 1.52 1xneA8 ARG 97 HD2 -0.14 0.06 0.02 -0.04 3.22 3.12 1xneA8 ARG 97 HD3 -0.24 -0.01 0.05 -0.04 3.22 2.99 1xneA8 TYR 98 H 0.05 0.19 0.15 -0.55 8.29 8.13 1xneA8 TYR 98 HA 0.19 -0.03 0.46 -0.75 4.56 4.43 1xneA8 TYR 98 HB2 0.16 -0.07 0.08 -0.04 3.06 3.19 1xneA8 TYR 98 HB3 0.13 0.31 -0.38 -0.04 2.98 2.99 1xneA8 TYR 98 HD2 0.12 -0.06 0.05 -0.04 7.15 7.22 1xneA8 TYR 98 HE2 0.10 0.05 0.10 -0.04 6.85 7.05 1xneA8 GLY 99 H 0.32 0.15 0.01 -0.55 8.43 8.36 1xneA8 GLY 99 HA2 -0.05 -0.15 0.40 -0.51 4.01 3.70 1xneA8 GLY 99 HA3 -0.25 0.19 0.77 -0.51 4.01 4.21 1xneA8 VAL 100 H 0.06 0.13 0.01 -0.55 8.24 7.89 1xneA8 VAL 100 HA 0.09 0.11 0.53 -0.75 4.13 4.10 1xneA8 VAL 100 HB 0.21 0.04 -0.31 -0.04 2.12 2.02 1xneA8 VAL 100 HG13 0.04 0.10 0.03 -0.04 0.97 1.10 1xneA8 VAL 100 HG23 0.09 0.03 -0.49 -0.04 0.95 0.54 1xneA8 LEU 101 H 0.02 0.23 -0.00 -0.55 8.37 8.08 1xneA8 LEU 101 HA 0.03 0.12 0.86 -0.75 4.35 4.61 1xneA8 LEU 101 HB2 0.03 -0.17 -0.17 -0.04 1.64 1.29 1xneA8 LEU 101 HB3 0.02 0.09 0.07 -0.04 1.64 1.78 1xneA8 LEU 101 HG 0.02 -0.05 -0.00 -0.04 1.64 1.56 1xneA8 LEU 101 HD13 -0.01 0.05 -0.19 -0.04 0.93 0.74 1xneA8 LEU 101 HD23 0.00 0.03 0.17 -0.04 0.89 1.05 1xneA8 ALA 102 H 0.02 0.54 0.20 -0.55 8.40 8.61 1xneA8 ALA 102 HA 0.05 0.16 0.90 -0.75 4.34 4.69 1xneA8 ALA 102 HB3 0.08 -0.02 -0.00 -0.04 1.41 1.42 1xneA8 ILE 103 H 0.05 0.59 0.18 -0.55 8.25 8.52 1xneA8 ILE 103 HA 0.02 0.09 1.02 -0.75 4.18 4.56 1xneA8 ILE 103 HB 0.06 0.26 0.16 -0.04 1.89 2.32 1xneA8 ILE 103 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.34 1xneA8 ILE 103 HG13 0.01 -0.07 -0.32 -0.04 1.21 0.79 1xneA8 ILE 103 HG23 0.08 -0.00 -0.22 -0.04 0.93 0.76 1xneA8 ILE 103 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 1xneA8 LYS 104 H 0.04 0.54 0.36 -0.55 8.42 8.80 1xneA8 LYS 104 HA -0.01 0.21 1.09 -0.75 4.32 4.86 1xneA8 LYS 104 HB2 -0.00 -0.01 -0.02 -0.04 1.87 1.80 1xneA8 LYS 104 HB3 0.00 -0.17 0.24 -0.04 1.79 1.82 1xneA8 LYS 104 HG2 -0.06 -0.03 -0.09 -0.04 1.46 1.24 1xneA8 LYS 104 HG3 -0.08 0.06 -0.02 -0.04 1.46 1.38 1xneA8 LYS 104 HD2 -0.02 0.00 -0.09 -0.04 1.69 1.54 1xneA8 LYS 104 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.49 1xneA8 LYS 104 HE2 -0.07 0.03 -0.08 -0.04 2.99 2.83 1xneA8 LYS 104 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 1xneA8 PHE 105 H -0.22 0.80 0.38 -0.55 8.34 8.74 1xneA8 PHE 105 HA 0.01 0.00 1.02 -0.75 4.62 4.89 1xneA8 PHE 105 HB2 0.06 -0.02 -0.20 -0.04 3.15 2.96 1xneA8 PHE 105 HB3 0.06 -0.08 -0.39 -0.04 3.06 2.61 1xneA8 PHE 105 HD2 0.02 -0.09 -0.40 -0.04 7.28 6.77 1xneA8 PHE 105 HE2 -0.14 -0.03 -0.27 -0.04 7.38 6.90 1xneA8 PHE 105 HZ -0.31 -0.03 -0.20 -0.04 7.32 6.75 1xneA8 ARG 106 H 0.17 0.75 0.33 -0.55 8.46 9.16 1xneA8 ARG 106 HA -0.13 0.26 1.13 -0.75 4.34 4.85 1xneA8 ARG 106 HB2 -0.02 0.09 0.02 -0.04 1.90 1.94 1xneA8 ARG 106 HB3 -0.03 -0.04 -0.03 -0.04 1.80 1.65 1xneA8 ARG 106 HG2 0.06 0.02 0.22 -0.04 1.67 1.94 1xneA8 ARG 106 HG3 0.03 0.02 -0.00 -0.04 1.67 1.68 1xneA8 ARG 106 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1xneA8 ARG 106 HD3 0.02 0.00 -0.10 -0.04 3.22 3.10 1xneA8 VAL 107 H 0.04 0.25 0.13 -0.55 8.24 8.11 1xneA8 VAL 107 HA 0.08 0.01 0.57 -0.75 4.13 4.04 1xneA8 VAL 107 HB 0.07 0.01 0.13 -0.04 2.12 2.28 1xneA8 VAL 107 HG13 -0.02 -0.00 0.08 -0.04 0.97 0.99 1xneA8 VAL 107 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.82 1xneA8 LEU 108 H 0.04 0.27 0.29 -0.55 8.37 8.42 1xneA8 LEU 108 HA 0.02 0.06 0.55 -0.75 4.35 4.23 1xneA8 LEU 108 HB2 0.03 -0.03 0.01 -0.04 1.64 1.60 1xneA8 LEU 108 HB3 0.02 -0.01 0.00 -0.04 1.64 1.61 1xneA8 LEU 108 HG 0.05 0.10 0.09 -0.04 1.64 1.83 1xneA8 LEU 108 HD13 0.05 -0.02 -0.27 -0.04 0.93 0.64 1xneA8 LEU 108 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 1xneA8 GLY 109 H 0.00 0.25 0.09 -0.55 8.43 8.22 1xneA8 GLY 109 HA2 0.00 -0.06 0.33 -0.51 4.01 3.77 1xneA8 GLY 109 HA3 -0.00 0.10 0.79 -0.51 4.01 4.39 1xneA8 ARG 110 H -0.01 0.12 -0.01 -0.55 8.46 8.00 1xneA8 ARG 110 HA -0.01 -0.05 0.35 -0.75 4.34 3.87 1xneA8 ARG 110 HB2 -0.02 -0.00 0.12 -0.04 1.90 1.97 1xneA8 ARG 110 HB3 -0.02 0.19 -0.01 -0.04 1.80 1.92 1xneA8 ARG 110 HG2 -0.01 0.05 0.06 -0.04 1.67 1.72 1xneA8 ARG 110 HG3 -0.01 -0.13 0.15 -0.04 1.67 1.64 1xneA8 ARG 110 HD2 -0.01 -0.07 0.06 -0.04 3.22 3.15 1xneA8 ARG 110 HD3 -0.02 0.18 0.06 -0.04 3.22 3.41 1xneA8 ASP 111 H -0.01 -0.00 0.17 -0.55 8.40 8.01 1xneA8 ASP 111 HA -0.01 0.03 0.37 -0.75 4.63 4.27 1xneA8 ASP 111 HB2 -0.01 -0.06 0.18 -0.04 2.71 2.78 1xneA8 ASP 111 HB3 -0.01 0.07 0.01 -0.04 2.70 2.72 1xneA8 LYS 112 H -0.01 0.05 0.18 -0.55 8.42 8.08 1xneA8 LYS 112 HA -0.02 0.30 0.88 -0.75 4.32 4.72 1xneA8 LYS 112 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 1xneA8 LYS 112 HB3 -0.01 -0.09 0.06 -0.04 1.79 1.70 1xneA8 LYS 112 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1xneA8 LYS 112 HG3 -0.02 0.13 0.05 -0.04 1.46 1.58 1xneA8 LYS 112 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.52 1xneA8 LYS 112 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.54 1xneA8 LYS 112 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.84 1xneA8 LYS 112 HE3 -0.01 0.31 -0.30 -0.04 2.99 2.94 1xneA8 GLU 113 H -0.02 0.13 0.04 -0.55 8.60 8.20 1xneA8 GLU 113 HA -0.02 0.15 0.19 -0.75 4.29 3.85 1xneA8 GLU 113 HB2 -0.03 0.03 0.09 -0.04 2.09 2.14 1xneA8 GLU 113 HB3 -0.02 -0.00 0.07 -0.04 1.99 1.99 1xneA8 GLU 113 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 1xneA8 GLU 113 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29