============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 12 0.840 7.950 2.887 5.688 -99.200 -91.000 PHE 15 1.000 8.170 12.617 -0.984 -99.200 -91.000 HIS 43 0.900 9.766 -15.121 -8.123 -99.200 -91.000 PHE 45 1.000 5.729 -12.462 -5.012 -99.200 -91.000 TYR 50 0.840 6.786 -18.943 -3.745 -99.200 -91.000 PHE 67 1.000 10.749 5.330 -8.506 -99.200 -91.000 TYR 68 0.840 6.707 3.165 -10.508 -99.200 -91.000 TYR 81 0.840 1.899 12.940 -25.880 -99.200 -91.000 TYR 89 0.840 14.757 1.184 -15.416 -99.200 -91.000 TYR 91 0.840 8.817 7.675 -14.344 -99.200 -91.000 TYR 105 0.840 18.579 -6.313 -8.168 -99.200 -91.000 TYR 111 0.840 11.885 -13.818 0.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn8A2 MET 1 HA -0.01 -0.12 0.15 -0.75 4.52 3.79 1xn8A2 MET 1 HB2 -0.01 -0.14 0.01 -0.04 2.15 1.97 1xn8A2 MET 1 HB3 -0.00 -0.01 0.01 -0.04 2.03 1.99 1xn8A2 MET 1 HG2 0.02 0.02 -0.12 -0.04 2.63 2.50 1xn8A2 MET 1 HG3 0.00 0.08 -0.30 -0.04 2.56 2.29 1xn8A2 MET 1 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 1xn8A2 LEU 2 H -0.02 0.00 -0.03 -0.55 8.37 7.78 1xn8A2 LEU 2 HA -0.01 0.30 0.93 -0.75 4.35 4.81 1xn8A2 LEU 2 HB2 -0.02 0.07 -0.13 -0.04 1.64 1.52 1xn8A2 LEU 2 HB3 -0.04 -0.24 0.13 -0.04 1.64 1.44 1xn8A2 LEU 2 HG -0.07 -0.00 -0.02 -0.04 1.64 1.51 1xn8A2 LEU 2 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.70 1xn8A2 LEU 2 HD23 -0.19 0.05 -0.03 -0.04 0.89 0.68 1xn8A2 LEU 3 H -0.05 -0.00 0.15 -0.55 8.37 7.92 1xn8A2 LEU 3 HA -0.04 0.07 0.37 -0.75 4.35 4.00 1xn8A2 LEU 3 HB2 -0.11 0.05 -0.50 -0.04 1.64 1.04 1xn8A2 LEU 3 HB3 -0.08 -0.06 -0.08 -0.04 1.64 1.37 1xn8A2 LEU 3 HG -0.05 -0.03 0.19 -0.04 1.64 1.71 1xn8A2 LEU 3 HD13 -0.09 0.04 0.05 -0.04 0.93 0.89 1xn8A2 LEU 3 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.78 1xn8A2 ILE 4 H -0.06 -0.01 0.12 -0.55 8.25 7.75 1xn8A2 ILE 4 HA -0.04 0.11 0.37 -0.75 4.18 3.86 1xn8A2 ILE 4 HB -0.04 -0.03 0.16 -0.04 1.89 1.93 1xn8A2 ILE 4 HG12 -0.05 -0.04 -0.02 -0.04 1.49 1.34 1xn8A2 ILE 4 HG13 -0.03 -0.00 -0.33 -0.04 1.21 0.80 1xn8A2 ILE 4 HG23 -0.08 0.01 0.03 -0.04 0.93 0.86 1xn8A2 ILE 4 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.73 1xn8A2 THR 5 H -0.02 0.12 0.21 -0.55 8.28 8.03 1xn8A2 THR 5 HA -0.01 0.33 0.93 -0.75 4.39 4.88 1xn8A2 THR 5 HB -0.01 -0.04 0.16 -0.04 4.32 4.40 1xn8A2 THR 5 HG23 -0.01 0.08 -0.10 -0.04 1.22 1.15 1xn8A2 PRO 6 HA 0.00 0.15 0.48 -0.51 4.44 4.57 1xn8A2 PRO 6 HB2 0.00 0.08 0.07 -0.04 2.28 2.39 1xn8A2 PRO 6 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.95 1xn8A2 PRO 6 HG2 -0.00 0.03 0.15 -0.04 2.03 2.16 1xn8A2 PRO 6 HG3 -0.01 0.17 0.17 -0.04 2.03 2.32 1xn8A2 PRO 6 HD2 -0.00 0.08 0.27 -0.04 3.68 3.98 1xn8A2 PRO 6 HD3 -0.01 0.25 0.26 -0.04 3.65 4.11 1xn8A2 ASP 7 H 0.00 0.14 -0.05 -0.55 8.40 7.95 1xn8A2 ASP 7 HA 0.02 0.21 0.47 -0.75 4.63 4.57 1xn8A2 ASP 7 HB2 0.01 -0.02 0.12 -0.04 2.71 2.77 1xn8A2 ASP 7 HB3 0.01 0.04 -0.08 -0.04 2.70 2.63 1xn8A2 GLU 8 H 0.01 0.00 -0.36 -0.55 8.60 7.70 1xn8A2 GLU 8 HA 0.03 0.15 0.42 -0.75 4.29 4.15 1xn8A2 GLU 8 HB2 0.00 -0.08 0.14 -0.04 2.09 2.11 1xn8A2 GLU 8 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 1xn8A2 GLU 8 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 1xn8A2 GLU 8 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 1xn8A2 LEU 9 H 0.02 0.26 -0.24 -0.55 8.37 7.87 1xn8A2 LEU 9 HA 0.05 0.04 0.38 -0.75 4.35 4.06 1xn8A2 LEU 9 HB2 0.02 -0.02 0.07 -0.04 1.64 1.67 1xn8A2 LEU 9 HB3 0.02 0.05 0.15 -0.04 1.64 1.83 1xn8A2 LEU 9 HG 0.05 0.09 -0.32 -0.04 1.64 1.43 1xn8A2 LEU 9 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.79 1xn8A2 LEU 9 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1xn8A2 LYS 10 H 0.05 0.33 -0.27 -0.55 8.42 7.97 1xn8A2 LYS 10 HA 0.08 0.02 0.39 -0.75 4.32 4.05 1xn8A2 LYS 10 HB2 0.04 -0.02 -0.01 -0.04 1.87 1.83 1xn8A2 LYS 10 HB3 0.04 0.10 -0.00 -0.04 1.79 1.88 1xn8A2 LYS 10 HG2 0.03 -0.06 0.18 -0.04 1.46 1.56 1xn8A2 LYS 10 HG3 0.03 0.16 -0.06 -0.04 1.46 1.55 1xn8A2 LYS 10 HD2 0.02 0.00 -0.02 -0.04 1.69 1.66 1xn8A2 LYS 10 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 1xn8A2 LYS 10 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 1xn8A2 LYS 10 HE3 0.02 0.03 -0.10 -0.04 2.99 2.90 1xn8A2 SER 11 H 0.06 0.18 -0.48 -0.55 8.46 7.67 1xn8A2 SER 11 HA 0.03 0.01 0.34 -0.75 4.49 4.12 1xn8A2 SER 11 HB2 0.04 0.13 0.20 -0.04 3.95 4.27 1xn8A2 SER 11 HB3 0.07 0.04 0.08 -0.04 3.93 4.08 1xn8A2 TYR 12 H 0.18 0.28 -0.42 -0.55 8.29 7.77 1xn8A2 TYR 12 HA 0.01 0.10 0.76 -0.75 4.56 4.68 1xn8A2 TYR 12 HB2 0.01 -0.03 0.02 -0.04 3.06 3.02 1xn8A2 TYR 12 HB3 0.02 0.05 0.13 -0.04 2.98 3.14 1xn8A2 TYR 12 HD2 0.02 0.01 -0.19 -0.04 7.15 6.95 1xn8A2 TYR 12 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.74 1xn8A2 SER 13 H 0.20 0.94 0.24 -0.55 8.46 9.28 1xn8A2 SER 13 HA 0.18 -0.02 0.50 -0.75 4.49 4.39 1xn8A2 SER 13 HB2 0.18 0.02 0.10 -0.04 3.95 4.21 1xn8A2 SER 13 HB3 0.13 0.02 0.07 -0.04 3.93 4.11 1xn8A2 VAL 14 H 0.01 0.11 0.14 -0.55 8.24 7.94 1xn8A2 VAL 14 HA -0.02 0.29 0.76 -0.75 4.13 4.40 1xn8A2 VAL 14 HB -0.10 -0.02 0.17 -0.04 2.12 2.12 1xn8A2 VAL 14 HG13 -0.10 0.06 -0.04 -0.04 0.97 0.85 1xn8A2 VAL 14 HG23 -0.20 -0.03 0.07 -0.04 0.95 0.75 1xn8A2 PHE 15 H 0.16 0.22 -0.50 -0.55 8.34 7.66 1xn8A2 PHE 15 HA 0.00 0.21 1.00 -0.75 4.62 5.08 1xn8A2 PHE 15 HB2 0.02 0.05 0.07 -0.04 3.15 3.25 1xn8A2 PHE 15 HB3 0.01 -0.20 0.03 -0.04 3.06 2.85 1xn8A2 PHE 15 HD2 0.01 -0.06 0.05 -0.04 7.28 7.24 1xn8A2 PHE 15 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1xn8A2 PHE 15 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 1xn8A2 GLU 16 H 0.15 0.26 0.15 -0.55 8.60 8.62 1xn8A2 GLU 16 HA 0.06 0.14 0.37 -0.75 4.29 4.11 1xn8A2 GLU 16 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 1xn8A2 GLU 16 HB3 0.05 0.08 0.13 -0.04 1.99 2.21 1xn8A2 GLU 16 HG2 0.14 -0.16 0.15 -0.04 2.34 2.43 1xn8A2 GLU 16 HG3 0.06 0.04 -0.13 -0.04 2.34 2.28 1xn8A2 SER 17 H 0.16 0.07 -0.22 -0.55 8.46 7.92 1xn8A2 SER 17 HA 0.01 0.08 0.38 -0.75 4.49 4.21 1xn8A2 SER 17 HB2 -0.03 -0.02 0.13 -0.04 3.95 3.99 1xn8A2 SER 17 HB3 -0.12 0.01 0.08 -0.04 3.93 3.86 1xn8A2 VAL 18 H 0.10 0.14 -0.37 -0.55 8.24 7.55 1xn8A2 VAL 18 HA 0.01 0.09 0.44 -0.75 4.13 3.92 1xn8A2 VAL 18 HB 0.13 0.13 0.06 -0.04 2.12 2.39 1xn8A2 VAL 18 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 1xn8A2 VAL 18 HG23 0.04 -0.05 -0.12 -0.04 0.95 0.78 1xn8A2 LYS 19 H 0.07 0.25 -0.16 -0.55 8.42 8.02 1xn8A2 LYS 19 HA 0.03 0.04 0.44 -0.75 4.32 4.08 1xn8A2 LYS 19 HB2 0.04 -0.04 0.16 -0.04 1.87 1.99 1xn8A2 LYS 19 HB3 0.03 -0.02 0.00 -0.04 1.79 1.75 1xn8A2 LYS 19 HG2 0.05 0.01 -0.04 -0.04 1.46 1.44 1xn8A2 LYS 19 HG3 0.06 0.07 -0.16 -0.04 1.46 1.39 1xn8A2 LYS 19 HD2 0.02 -0.09 -0.13 -0.04 1.69 1.46 1xn8A2 LYS 19 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.58 1xn8A2 LYS 19 HE2 0.03 0.23 -0.01 -0.04 2.99 3.20 1xn8A2 LYS 19 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 1xn8A2 THR 20 H 0.03 0.82 0.09 -0.55 8.28 8.68 1xn8A2 THR 20 HA 0.01 -0.05 0.34 -0.75 4.39 3.93 1xn8A2 THR 20 HB 0.01 -0.05 -0.01 -0.04 4.32 4.22 1xn8A2 THR 20 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 1xn8A2 ARG 21 H 0.01 0.30 -0.30 -0.55 8.46 7.92 1xn8A2 ARG 21 HA -0.00 -0.05 0.32 -0.75 4.34 3.85 1xn8A2 ARG 21 HB2 0.00 0.15 0.13 -0.04 1.90 2.13 1xn8A2 ARG 21 HB3 -0.00 -0.04 -0.05 -0.04 1.80 1.67 1xn8A2 ARG 21 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 1xn8A2 ARG 21 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1xn8A2 ARG 21 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.15 1xn8A2 ARG 21 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1xn8A2 PRO 22 HA 0.00 0.27 0.63 -0.51 4.44 4.83 1xn8A2 PRO 22 HB2 -0.00 -0.27 0.16 -0.04 2.28 2.12 1xn8A2 PRO 22 HB3 -0.00 0.15 0.19 -0.04 2.02 2.31 1xn8A2 PRO 22 HG2 -0.01 -0.09 0.10 -0.04 2.03 1.99 1xn8A2 PRO 22 HG3 -0.00 0.13 0.11 -0.04 2.03 2.23 1xn8A2 PRO 22 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 1xn8A2 PRO 22 HD3 -0.00 0.21 0.21 -0.04 3.65 4.03 1xn8A2 ASP 23 H 0.00 0.23 0.23 -0.55 8.40 8.31 1xn8A2 ASP 23 HA 0.00 0.16 0.51 -0.75 4.63 4.55 1xn8A2 ASP 23 HB2 -0.00 0.03 0.09 -0.04 2.71 2.79 1xn8A2 ASP 23 HB3 -0.00 -0.03 0.11 -0.04 2.70 2.74 1xn8A2 GLU 24 H -0.00 0.09 -0.09 -0.55 8.60 8.05 1xn8A2 GLU 24 HA -0.01 0.15 0.50 -0.75 4.29 4.17 1xn8A2 GLU 24 HB2 -0.01 0.07 0.05 -0.04 2.09 2.17 1xn8A2 GLU 24 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 1xn8A2 GLU 24 HG2 -0.00 0.02 0.07 -0.04 2.34 2.39 1xn8A2 GLU 24 HG3 -0.01 -0.19 0.03 -0.04 2.34 2.13 1xn8A2 LEU 25 H -0.01 0.09 -0.36 -0.55 8.37 7.55 1xn8A2 LEU 25 HA -0.01 0.17 0.72 -0.75 4.35 4.47 1xn8A2 LEU 25 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 1xn8A2 LEU 25 HB3 -0.01 0.06 -0.03 -0.04 1.64 1.62 1xn8A2 LEU 25 HG -0.01 -0.07 -0.06 -0.04 1.64 1.46 1xn8A2 LEU 25 HD13 -0.01 0.03 0.00 -0.04 0.93 0.91 1xn8A2 LEU 25 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 1xn8A2 LEU 26 H -0.01 0.64 -0.00 -0.55 8.37 8.45 1xn8A2 LEU 26 HA -0.01 0.07 0.36 -0.75 4.35 4.02 1xn8A2 LEU 26 HB2 -0.00 -0.09 0.23 -0.04 1.64 1.74 1xn8A2 LEU 26 HB3 0.00 -0.10 0.06 -0.04 1.64 1.56 1xn8A2 LEU 26 HG 0.00 0.14 -0.12 -0.04 1.64 1.63 1xn8A2 LEU 26 HD13 0.01 0.07 -0.10 -0.04 0.93 0.87 1xn8A2 LEU 26 HD23 0.01 -0.04 0.05 -0.04 0.89 0.87 1xn8A2 LYS 27 H -0.01 0.41 -0.32 -0.55 8.42 7.95 1xn8A2 LYS 27 HA -0.02 0.00 0.38 -0.75 4.32 3.93 1xn8A2 LYS 27 HB2 -0.02 -0.00 0.04 -0.04 1.87 1.85 1xn8A2 LYS 27 HB3 -0.01 0.02 0.14 -0.04 1.79 1.90 1xn8A2 LYS 27 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1xn8A2 LYS 27 HG3 -0.02 0.02 -0.10 -0.04 1.46 1.33 1xn8A2 LYS 27 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1xn8A2 LYS 27 HD3 -0.01 -0.06 0.11 -0.04 1.68 1.68 1xn8A2 LYS 27 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1xn8A2 LYS 27 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1xn8A2 GLN 28 H -0.02 0.21 -0.37 -0.55 8.47 7.75 1xn8A2 GLN 28 HA -0.03 0.02 0.37 -0.75 4.36 3.97 1xn8A2 GLN 28 HB2 -0.02 0.04 0.28 -0.04 2.15 2.40 1xn8A2 GLN 28 HB3 -0.03 -0.02 0.00 -0.04 2.02 1.93 1xn8A2 GLN 28 HG2 -0.02 -0.05 0.08 -0.04 2.40 2.37 1xn8A2 GLN 28 HG3 -0.02 0.20 0.16 -0.04 2.39 2.69 1xn8A2 GLN 28 HE21 -0.01 0.04 0.00 -0.04 6.97 6.96 1xn8A2 GLN 28 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 1xn8A2 ASP 29 H -0.04 0.79 -0.20 -0.55 8.40 8.41 1xn8A2 ASP 29 HA -0.12 0.04 0.40 -0.75 4.63 4.20 1xn8A2 ASP 29 HB2 -0.03 0.14 0.11 -0.04 2.71 2.89 1xn8A2 ASP 29 HB3 -0.04 -0.08 -0.03 -0.04 2.70 2.52 1xn8A2 ILE 30 H -0.04 0.48 -0.21 -0.55 8.25 7.93 1xn8A2 ILE 30 HA -0.03 0.01 0.46 -0.75 4.18 3.87 1xn8A2 ILE 30 HB -0.02 0.08 0.22 -0.04 1.89 2.12 1xn8A2 ILE 30 HG12 -0.01 -0.06 -0.02 -0.04 1.49 1.36 1xn8A2 ILE 30 HG13 -0.01 0.13 0.04 -0.04 1.21 1.33 1xn8A2 ILE 30 HG23 -0.03 -0.03 -0.22 -0.04 0.93 0.61 1xn8A2 ILE 30 HD13 -0.01 -0.04 -0.26 -0.04 0.88 0.53 1xn8A2 LEU 31 H -0.04 0.95 0.04 -0.55 8.37 8.78 1xn8A2 LEU 31 HA -0.03 -0.04 0.32 -0.75 4.35 3.85 1xn8A2 LEU 31 HB2 -0.04 0.08 0.08 -0.04 1.64 1.73 1xn8A2 LEU 31 HB3 -0.02 0.13 0.04 -0.04 1.64 1.75 1xn8A2 LEU 31 HG -0.02 0.11 -0.12 -0.04 1.64 1.57 1xn8A2 LEU 31 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1xn8A2 LEU 31 HD23 -0.02 -0.05 -0.02 -0.04 0.89 0.75 1xn8A2 GLU 32 H -0.10 0.45 -0.41 -0.55 8.60 7.99 1xn8A2 GLU 32 HA -0.10 0.04 0.38 -0.75 4.29 3.86 1xn8A2 GLU 32 HB2 -0.18 0.18 0.23 -0.04 2.09 2.28 1xn8A2 GLU 32 HB3 -0.38 -0.03 -0.03 -0.04 1.99 1.50 1xn8A2 GLU 32 HG2 -0.08 0.01 0.04 -0.04 2.34 2.27 1xn8A2 GLU 32 HG3 -0.11 -0.04 0.02 -0.04 2.34 2.17 1xn8A2 ALA 33 H -0.14 0.42 -0.39 -0.55 8.40 7.75 1xn8A2 ALA 33 HA -0.10 0.01 0.45 -0.75 4.34 3.95 1xn8A2 ALA 33 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 1xn8A2 THR 34 H -0.03 0.50 -0.11 -0.55 8.28 8.09 1xn8A2 THR 34 HA 0.03 -0.08 0.36 -0.75 4.39 3.94 1xn8A2 THR 34 HB 0.00 -0.03 0.04 -0.04 4.32 4.29 1xn8A2 THR 34 HG23 0.02 0.03 -0.12 -0.04 1.22 1.12 1xn8A2 ALA 35 H -0.03 0.33 -0.69 -0.55 8.40 7.47 1xn8A2 ALA 35 HA -0.01 0.03 0.37 -0.75 4.34 3.97 1xn8A2 ALA 35 HB3 -0.03 0.03 0.09 -0.04 1.41 1.45 1xn8A2 ASP 36 H 0.00 0.45 -0.14 -0.55 8.40 8.17 1xn8A2 ASP 36 HA 0.02 0.08 0.43 -0.75 4.63 4.41 1xn8A2 ASP 36 HB2 0.10 0.07 0.20 -0.04 2.71 3.04 1xn8A2 ASP 36 HB3 0.07 -0.03 0.05 -0.04 2.70 2.74 1xn8A2 ILE 37 H 0.02 0.44 -0.04 -0.55 8.25 8.12 1xn8A2 ILE 37 HA -0.01 -0.00 0.39 -0.75 4.18 3.81 1xn8A2 ILE 37 HB 0.05 0.09 0.12 -0.04 1.89 2.11 1xn8A2 ILE 37 HG12 0.01 -0.05 -0.06 -0.04 1.49 1.35 1xn8A2 ILE 37 HG13 0.02 0.12 -0.08 -0.04 1.21 1.24 1xn8A2 ILE 37 HG23 0.05 -0.00 -0.09 -0.04 0.93 0.85 1xn8A2 ILE 37 HD13 -0.00 -0.02 -0.18 -0.04 0.88 0.65 1xn8A2 ILE 38 H -0.00 0.92 -0.12 -0.55 8.25 8.50 1xn8A2 ILE 38 HA -0.18 0.13 0.44 -0.75 4.18 3.82 1xn8A2 ILE 38 HB -0.03 0.12 0.15 -0.04 1.89 2.09 1xn8A2 ILE 38 HG12 -0.25 0.03 0.10 -0.04 1.49 1.33 1xn8A2 ILE 38 HG13 0.09 -0.01 0.08 -0.04 1.21 1.33 1xn8A2 ILE 38 HG23 -0.10 -0.03 -0.34 -0.04 0.93 0.42 1xn8A2 ILE 38 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1xn8A2 LEU 39 H -0.03 0.43 -0.37 -0.55 8.37 7.85 1xn8A2 LEU 39 HA -0.04 0.01 0.51 -0.75 4.35 4.07 1xn8A2 LEU 39 HB2 -0.00 0.13 0.28 -0.04 1.64 2.01 1xn8A2 LEU 39 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 1xn8A2 LEU 39 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 1xn8A2 LEU 39 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1xn8A2 LEU 39 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.88 1xn8A2 LYS 40 H -0.04 0.39 -0.25 -0.55 8.42 7.97 1xn8A2 LYS 40 HA 0.01 0.03 0.47 -0.75 4.32 4.07 1xn8A2 LYS 40 HB2 -0.07 0.09 0.23 -0.04 1.87 2.08 1xn8A2 LYS 40 HB3 -0.18 -0.07 -0.01 -0.04 1.79 1.49 1xn8A2 LYS 40 HG2 0.13 -0.08 0.00 -0.04 1.46 1.47 1xn8A2 LYS 40 HG3 0.07 0.04 -0.01 -0.04 1.46 1.52 1xn8A2 LYS 40 HD2 0.03 0.05 -0.55 -0.04 1.69 1.18 1xn8A2 LYS 40 HD3 -0.00 -0.08 -0.11 -0.04 1.68 1.45 1xn8A2 LYS 40 HE2 0.18 0.03 -0.05 -0.04 2.99 3.10 1xn8A2 LYS 40 HE3 0.08 -0.03 -0.10 -0.04 2.99 2.90 1xn8A2 VAL 41 H -0.18 0.50 -0.05 -0.55 8.24 7.96 1xn8A2 VAL 41 HA -0.18 -0.02 0.71 -0.75 4.13 3.89 1xn8A2 VAL 41 HB -0.72 0.01 0.20 -0.04 2.12 1.58 1xn8A2 VAL 41 HG13 -0.07 0.04 -0.02 -0.04 0.97 0.88 1xn8A2 VAL 41 HG23 -0.82 -0.02 0.12 -0.04 0.95 0.19 1xn8A2 GLY 42 H -0.17 0.10 -0.51 -0.55 8.43 7.31 1xn8A2 GLY 42 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.75 1xn8A2 GLY 42 HA3 -0.05 -0.01 0.38 -0.51 4.01 3.83 1xn8A2 HIS 43 H -0.31 0.44 -0.02 -0.55 8.41 7.97 1xn8A2 HIS 43 HA -0.09 -0.05 0.47 -0.75 4.63 4.20 1xn8A2 HIS 43 HB2 -0.06 -0.06 0.10 -0.04 3.26 3.20 1xn8A2 HIS 43 HB3 -0.04 0.24 -0.06 -0.04 3.20 3.30 1xn8A2 HIS 43 HD2 0.01 0.07 -0.03 -0.04 6.97 6.97 1xn8A2 HIS 43 HE1 0.11 -0.05 -0.02 -0.04 7.75 7.75 1xn8A2 ASP 44 H -0.05 0.09 0.14 -0.55 8.40 8.04 1xn8A2 ASP 44 HA -0.50 0.22 0.86 -0.75 4.63 4.45 1xn8A2 ASP 44 HB2 -0.04 0.03 0.03 -0.04 2.71 2.69 1xn8A2 ASP 44 HB3 -0.08 0.03 0.01 -0.04 2.70 2.63 1xn8A2 PHE 45 H -0.02 0.21 0.10 -0.55 8.34 8.08 1xn8A2 PHE 45 HA 0.05 0.18 0.94 -0.75 4.62 5.03 1xn8A2 PHE 45 HB2 -0.07 0.01 0.24 -0.04 3.15 3.29 1xn8A2 PHE 45 HB3 -0.18 0.15 0.16 -0.04 3.06 3.14 1xn8A2 PHE 45 HD2 -0.18 0.06 0.06 -0.04 7.28 7.18 1xn8A2 PHE 45 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.33 1xn8A2 PHE 45 HZ -0.04 -0.04 -0.02 -0.04 7.32 7.17 1xn8A2 SER 46 H 0.11 0.13 0.03 -0.55 8.46 8.18 1xn8A2 SER 46 HA 0.07 0.25 0.83 -0.75 4.49 4.89 1xn8A2 SER 46 HB2 0.04 -0.00 -0.01 -0.04 3.95 3.94 1xn8A2 SER 46 HB3 0.04 0.02 -0.05 -0.04 3.93 3.90 1xn8A2 ASP 47 H 0.11 0.08 0.09 -0.55 8.40 8.13 1xn8A2 ASP 47 HA 0.06 0.02 0.36 -0.75 4.63 4.32 1xn8A2 ASP 47 HB2 0.17 0.09 0.15 -0.04 2.71 3.08 1xn8A2 ASP 47 HB3 0.12 -0.10 -0.06 -0.04 2.70 2.61 1xn8A2 ALA 48 H 0.04 0.15 0.23 -0.55 8.40 8.28 1xn8A2 ALA 48 HA 0.03 0.18 0.32 -0.75 4.34 4.11 1xn8A2 ALA 48 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1xn8A2 GLU 49 H 0.07 -0.03 -0.62 -0.55 8.60 7.47 1xn8A2 GLU 49 HA 0.05 0.16 0.56 -0.75 4.29 4.31 1xn8A2 GLU 49 HB2 0.05 0.02 0.12 -0.04 2.09 2.24 1xn8A2 GLU 49 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 1xn8A2 GLU 49 HG2 0.05 -0.11 -0.05 -0.04 2.34 2.20 1xn8A2 GLU 49 HG3 0.09 0.09 -0.27 -0.04 2.34 2.21 1xn8A2 TYR 50 H 0.12 0.51 -0.73 -0.55 8.29 7.64 1xn8A2 TYR 50 HA 0.03 0.05 0.44 -0.75 4.56 4.33 1xn8A2 TYR 50 HB2 0.02 0.06 -0.15 -0.04 3.06 2.95 1xn8A2 TYR 50 HB3 0.03 -0.06 -0.01 -0.04 2.98 2.89 1xn8A2 TYR 50 HD2 0.04 -0.05 0.08 -0.04 7.15 7.18 1xn8A2 TYR 50 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.80 1xn8A2 ILE 51 H -0.05 0.14 -0.17 -0.55 8.25 7.62 1xn8A2 ILE 51 HA -0.24 0.22 0.81 -0.75 4.18 4.21 1xn8A2 ILE 51 HB -0.05 -0.03 0.04 -0.04 1.89 1.81 1xn8A2 ILE 51 HG12 0.06 0.02 -0.19 -0.04 1.49 1.34 1xn8A2 ILE 51 HG13 0.04 0.17 -0.79 -0.04 1.21 0.58 1xn8A2 ILE 51 HG23 -0.14 0.01 -0.01 -0.04 0.93 0.75 1xn8A2 ILE 51 HD13 0.02 0.04 -0.26 -0.04 0.88 0.63 1xn8A2 PRO 52 HA -0.14 0.06 0.52 -0.51 4.44 4.37 1xn8A2 PRO 52 HB2 -0.20 -0.03 -0.05 -0.04 2.28 1.96 1xn8A2 PRO 52 HB3 -0.04 0.02 0.03 -0.04 2.02 1.99 1xn8A2 PRO 52 HG2 -0.24 0.05 0.01 -0.04 2.03 1.81 1xn8A2 PRO 52 HG3 -0.04 0.05 -0.03 -0.04 2.03 1.97 1xn8A2 PRO 52 HD2 -0.48 0.19 -0.01 -0.04 3.68 3.34 1xn8A2 PRO 52 HD3 -0.45 0.02 -0.50 -0.04 3.65 2.68 1xn8A2 LEU 53 H -0.15 0.13 0.04 -0.55 8.37 7.84 1xn8A2 LEU 53 HA -0.30 0.19 0.87 -0.75 4.35 4.35 1xn8A2 LEU 53 HB2 -0.18 0.11 -0.11 -0.04 1.64 1.43 1xn8A2 LEU 53 HB3 -0.13 -0.04 0.18 -0.04 1.64 1.61 1xn8A2 LEU 53 HG -0.17 -0.08 -0.02 -0.04 1.64 1.33 1xn8A2 LEU 53 HD13 -0.30 0.04 -0.10 -0.04 0.93 0.52 1xn8A2 LEU 53 HD23 -0.12 -0.02 -0.08 -0.04 0.89 0.63 1xn8A2 PRO 54 HA -0.05 0.20 0.53 -0.51 4.44 4.61 1xn8A2 PRO 54 HB2 0.02 -0.19 0.13 -0.04 2.28 2.21 1xn8A2 PRO 54 HB3 0.05 0.14 0.11 -0.04 2.02 2.28 1xn8A2 PRO 54 HG2 -0.38 -0.11 0.04 -0.04 2.03 1.54 1xn8A2 PRO 54 HG3 -0.68 0.18 -0.00 -0.04 2.03 1.48 1xn8A2 PRO 54 HD2 -0.40 0.09 0.07 -0.04 3.68 3.40 1xn8A2 PRO 54 HD3 -0.43 0.20 -0.47 -0.04 3.65 2.91 1xn8A2 GLU 55 H -0.01 0.22 0.17 -0.55 8.60 8.44 1xn8A2 GLU 55 HA -0.04 0.15 0.45 -0.75 4.29 4.10 1xn8A2 GLU 55 HB2 0.00 0.04 0.14 -0.04 2.09 2.22 1xn8A2 GLU 55 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1xn8A2 GLU 55 HG2 0.01 0.02 0.01 -0.04 2.34 2.35 1xn8A2 GLU 55 HG3 -0.01 -0.02 0.10 -0.04 2.34 2.37 1xn8A2 THR 56 H 0.00 0.05 -0.22 -0.55 8.28 7.56 1xn8A2 THR 56 HA 0.01 0.13 0.50 -0.75 4.39 4.27 1xn8A2 THR 56 HB 0.06 0.25 0.10 -0.04 4.32 4.69 1xn8A2 THR 56 HG23 0.08 -0.01 0.05 -0.04 1.22 1.30 1xn8A2 VAL 57 H -0.11 0.12 -0.14 -0.55 8.24 7.56 1xn8A2 VAL 57 HA -0.07 0.08 0.32 -0.75 4.13 3.70 1xn8A2 VAL 57 HB -0.25 0.03 0.08 -0.04 2.12 1.94 1xn8A2 VAL 57 HG13 -0.22 0.03 -0.11 -0.04 0.97 0.62 1xn8A2 VAL 57 HG23 -0.31 0.03 0.00 -0.04 0.95 0.64 1xn8A2 ARG 58 H -0.13 0.52 -0.20 -0.55 8.46 8.10 1xn8A2 ARG 58 HA -0.11 0.01 0.28 -0.75 4.34 3.75 1xn8A2 ARG 58 HB2 -0.09 0.27 0.07 -0.04 1.90 2.11 1xn8A2 ARG 58 HB3 -0.10 0.01 -0.12 -0.04 1.80 1.55 1xn8A2 ARG 58 HG2 -0.09 -0.07 -0.01 -0.04 1.67 1.46 1xn8A2 ARG 58 HG3 -0.12 -0.04 -0.02 -0.04 1.67 1.45 1xn8A2 ARG 58 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.04 1xn8A2 ARG 58 HD3 -0.09 0.20 -0.15 -0.04 3.22 3.14 1xn8A2 LEU 59 H -0.08 0.34 -0.61 -0.55 8.37 7.47 1xn8A2 LEU 59 HA -0.21 0.03 0.49 -0.75 4.35 3.89 1xn8A2 LEU 59 HB2 -0.06 0.09 0.17 -0.04 1.64 1.80 1xn8A2 LEU 59 HB3 -0.04 0.07 0.24 -0.04 1.64 1.88 1xn8A2 LEU 59 HG -0.03 -0.07 -0.13 -0.04 1.64 1.37 1xn8A2 LEU 59 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.82 1xn8A2 LEU 59 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.86 1xn8A2 ALA 60 H -0.05 0.88 0.02 -0.55 8.40 8.70 1xn8A2 ALA 60 HA -0.01 -0.05 0.43 -0.75 4.34 3.95 1xn8A2 ALA 60 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1xn8A2 LEU 61 H -0.06 0.91 -0.13 -0.55 8.37 8.53 1xn8A2 LEU 61 HA -0.01 0.01 0.44 -0.75 4.35 4.04 1xn8A2 LEU 61 HB2 -0.06 0.11 0.03 -0.04 1.64 1.68 1xn8A2 LEU 61 HB3 -0.07 0.04 0.01 -0.04 1.64 1.58 1xn8A2 LEU 61 HG -0.04 -0.04 -0.04 -0.04 1.64 1.47 1xn8A2 LEU 61 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 1xn8A2 LEU 61 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1xn8A2 LEU 62 H -0.11 0.53 -0.23 -0.55 8.37 8.01 1xn8A2 LEU 62 HA -0.08 -0.03 0.42 -0.75 4.35 3.90 1xn8A2 LEU 62 HB2 -0.34 0.07 0.28 -0.04 1.64 1.61 1xn8A2 LEU 62 HB3 -0.55 -0.04 0.01 -0.04 1.64 1.02 1xn8A2 LEU 62 HG -0.16 0.03 0.08 -0.04 1.64 1.54 1xn8A2 LEU 62 HD13 -0.34 -0.04 -0.18 -0.04 0.93 0.33 1xn8A2 LEU 62 HD23 -0.14 -0.03 -0.05 -0.04 0.89 0.62 1xn8A2 LYS 63 H -0.06 0.76 -0.17 -0.55 8.42 8.40 1xn8A2 LYS 63 HA 0.08 0.04 0.47 -0.75 4.32 4.15 1xn8A2 LYS 63 HB2 0.01 0.11 0.15 -0.04 1.87 2.09 1xn8A2 LYS 63 HB3 0.05 -0.09 -0.05 -0.04 1.79 1.65 1xn8A2 LYS 63 HG2 0.03 0.01 -0.03 -0.04 1.46 1.42 1xn8A2 LYS 63 HG3 0.03 -0.01 -0.06 -0.04 1.46 1.38 1xn8A2 LYS 63 HD2 0.08 -0.06 -0.04 -0.04 1.69 1.63 1xn8A2 LYS 63 HD3 0.13 -0.01 -0.01 -0.04 1.68 1.75 1xn8A2 LYS 63 HE2 0.15 0.02 -0.04 -0.04 2.99 3.09 1xn8A2 LYS 63 HE3 0.08 -0.01 -0.04 -0.04 2.99 2.99 1xn8A2 LEU 64 H 0.03 0.77 0.03 -0.55 8.37 8.65 1xn8A2 LEU 64 HA 0.11 -0.01 0.44 -0.75 4.35 4.14 1xn8A2 LEU 64 HB2 0.05 0.28 0.23 -0.04 1.64 2.15 1xn8A2 LEU 64 HB3 0.14 -0.00 0.02 -0.04 1.64 1.76 1xn8A2 LEU 64 HG -0.06 -0.05 0.09 -0.04 1.64 1.57 1xn8A2 LEU 64 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1xn8A2 LEU 64 HD23 0.16 -0.01 0.05 -0.04 0.89 1.05 1xn8A2 SER 65 H 0.07 0.87 -0.22 -0.55 8.46 8.64 1xn8A2 SER 65 HA 0.12 0.01 0.36 -0.75 4.49 4.22 1xn8A2 SER 65 HB2 0.03 0.10 0.16 -0.04 3.95 4.20 1xn8A2 SER 65 HB3 0.04 -0.09 -0.00 -0.04 3.93 3.83 1xn8A2 GLN 66 H 0.11 0.52 -0.26 -0.55 8.47 8.29 1xn8A2 GLN 66 HA 0.10 -0.02 0.40 -0.75 4.36 4.09 1xn8A2 GLN 66 HB2 0.17 0.04 0.14 -0.04 2.15 2.46 1xn8A2 GLN 66 HB3 0.17 0.13 0.19 -0.04 2.02 2.46 1xn8A2 GLN 66 HG2 0.24 -0.01 -0.16 -0.04 2.40 2.43 1xn8A2 GLN 66 HG3 0.32 -0.12 0.05 -0.04 2.39 2.60 1xn8A2 GLN 66 HE21 0.24 -0.18 0.08 -0.04 6.97 7.07 1xn8A2 GLN 66 HE22 0.14 0.05 0.02 -0.04 7.69 7.86 1xn8A2 PHE 67 H 0.25 0.54 -0.23 -0.55 8.34 8.34 1xn8A2 PHE 67 HA -0.06 0.00 0.41 -0.75 4.62 4.23 1xn8A2 PHE 67 HB2 -0.02 -0.06 0.07 -0.04 3.15 3.09 1xn8A2 PHE 67 HB3 -0.00 0.11 0.28 -0.04 3.06 3.41 1xn8A2 PHE 67 HD2 -0.18 0.02 -0.03 -0.04 7.28 7.05 1xn8A2 PHE 67 HE2 -0.78 0.07 -0.34 -0.04 7.38 6.29 1xn8A2 PHE 67 HZ -0.37 0.02 -0.23 -0.04 7.32 6.71 1xn8A2 TYR 68 H 0.34 0.75 0.03 -0.55 8.29 8.86 1xn8A2 TYR 68 HA -0.62 0.07 0.38 -0.75 4.56 3.64 1xn8A2 TYR 68 HB2 0.06 0.18 0.18 -0.04 3.06 3.44 1xn8A2 TYR 68 HB3 -0.06 -0.01 -0.06 -0.04 2.98 2.81 1xn8A2 TYR 68 HD2 0.06 0.04 -0.03 -0.04 7.15 7.17 1xn8A2 TYR 68 HE2 0.10 -0.03 -0.01 -0.04 6.85 6.87 1xn8A2 ALA 69 H 0.07 0.68 -0.01 -0.55 8.40 8.60 1xn8A2 ALA 69 HA -0.03 -0.00 0.29 -0.75 4.34 3.85 1xn8A2 ALA 69 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1xn8A2 LEU 70 H -0.20 0.26 -1.02 -0.55 8.37 6.86 1xn8A2 LEU 70 HA -0.41 -0.11 0.49 -0.75 4.35 3.57 1xn8A2 LEU 70 HB2 -0.62 -0.06 0.13 -0.04 1.64 1.04 1xn8A2 LEU 70 HB3 -0.34 0.28 0.25 -0.04 1.64 1.79 1xn8A2 LEU 70 HG -0.41 0.02 -0.30 -0.04 1.64 0.92 1xn8A2 LEU 70 HD13 -1.15 -0.06 0.04 -0.04 0.93 -0.28 1xn8A2 LEU 70 HD23 -0.16 -0.02 -0.00 -0.04 0.89 0.67 1xn8A2 ILE 71 H -0.43 0.49 -0.06 -0.55 8.25 7.70 1xn8A2 ILE 71 HA -0.23 0.02 0.65 -0.75 4.18 3.87 1xn8A2 ILE 71 HB -0.32 -0.04 0.09 -0.04 1.89 1.57 1xn8A2 ILE 71 HG12 -0.90 0.13 0.17 -0.04 1.49 0.85 1xn8A2 ILE 71 HG13 -0.65 0.01 -0.08 -0.04 1.21 0.45 1xn8A2 ILE 71 HG23 -0.46 0.02 -0.07 -0.04 0.93 0.37 1xn8A2 ILE 71 HD13 -1.79 -0.03 -0.10 -0.04 0.88 -1.08 1xn8A2 ASN 72 H -0.16 0.01 -0.97 -0.55 8.53 6.87 1xn8A2 ASN 72 HA -0.03 0.20 0.86 -0.75 4.76 5.04 1xn8A2 ASN 72 HB2 -0.05 0.09 -0.13 -0.04 2.88 2.75 1xn8A2 ASN 72 HB3 -0.04 -0.00 -0.05 -0.04 2.79 2.66 1xn8A2 ASN 72 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.89 1xn8A2 ASN 72 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.70 1xn8A2 GLY 73 H -0.09 0.28 0.02 -0.55 8.43 8.09 1xn8A2 GLY 73 HA2 -0.03 0.07 0.46 -0.51 4.01 4.00 1xn8A2 GLY 73 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.77 1xn8A2 ASP 74 H -0.10 0.19 0.04 -0.55 8.40 7.98 1xn8A2 ASP 74 HA -0.04 -0.08 0.36 -0.75 4.63 4.12 1xn8A2 ASP 74 HB2 -0.11 0.20 0.20 -0.04 2.71 2.96 1xn8A2 ASP 74 HB3 -0.06 0.05 -0.02 -0.04 2.70 2.62 1xn8A2 GLU 75 H -0.02 -0.01 0.25 -0.55 8.60 8.27 1xn8A2 GLU 75 HA -0.01 0.35 0.77 -0.75 4.29 4.64 1xn8A2 GLU 75 HB2 -0.01 -0.07 0.17 -0.04 2.09 2.13 1xn8A2 GLU 75 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 1xn8A2 GLU 75 HG2 -0.01 0.04 0.10 -0.04 2.34 2.42 1xn8A2 GLU 75 HG3 -0.01 0.12 0.04 -0.04 2.34 2.45 1xn8A2 SER 76 H -0.01 -0.05 0.06 -0.55 8.46 7.91 1xn8A2 SER 76 HA -0.00 0.11 0.35 -0.75 4.49 4.19 1xn8A2 SER 76 HB2 -0.00 -0.11 0.12 -0.04 3.95 3.92 1xn8A2 SER 76 HB3 -0.00 -0.00 -0.04 -0.04 3.93 3.84 1xn8A2 ILE 77 H -0.01 0.00 -0.94 -0.55 8.25 6.75 1xn8A2 ILE 77 HA 0.01 0.31 0.69 -0.75 4.18 4.43 1xn8A2 ILE 77 HB -0.02 0.14 -0.11 -0.04 1.89 1.87 1xn8A2 ILE 77 HG12 -0.01 0.16 0.09 -0.04 1.49 1.68 1xn8A2 ILE 77 HG13 -0.03 -0.24 -0.14 -0.04 1.21 0.76 1xn8A2 ILE 77 HG23 0.05 0.01 -0.19 -0.04 0.93 0.75 1xn8A2 ILE 77 HD13 -0.10 -0.01 -0.03 -0.04 0.88 0.69 1xn8A2 ILE 78 H 0.03 0.23 0.23 -0.55 8.25 8.18 1xn8A2 ILE 78 HA 0.01 0.23 0.78 -0.75 4.18 4.45 1xn8A2 ILE 78 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 1xn8A2 ILE 78 HG12 0.00 0.06 -0.92 -0.04 1.49 0.60 1xn8A2 ILE 78 HG13 0.00 -0.07 -0.15 -0.04 1.21 0.95 1xn8A2 ILE 78 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.83 1xn8A2 ILE 78 HD13 -0.01 0.07 -0.01 -0.04 0.88 0.88 1xn8A2 LYS 79 H -0.03 0.28 0.00 -0.55 8.42 8.12 1xn8A2 LYS 79 HA -0.16 0.07 0.68 -0.75 4.32 4.16 1xn8A2 LYS 79 HB2 -0.53 0.15 0.20 -0.04 1.87 1.66 1xn8A2 LYS 79 HB3 -0.40 -0.03 0.08 -0.04 1.79 1.40 1xn8A2 LYS 79 HG2 -0.06 0.01 -0.09 -0.04 1.46 1.28 1xn8A2 LYS 79 HG3 -0.12 0.03 -0.04 -0.04 1.46 1.28 1xn8A2 LYS 79 HD2 -0.00 -0.05 -0.08 -0.04 1.69 1.53 1xn8A2 LYS 79 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1xn8A2 LYS 79 HE2 0.14 0.07 -0.03 -0.04 2.99 3.12 1xn8A2 LYS 79 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1xn8A2 GLY 80 H -0.01 -0.06 -0.48 -0.55 8.43 7.34 1xn8A2 GLY 80 HA2 0.03 -0.09 0.29 -0.51 4.01 3.73 1xn8A2 GLY 80 HA3 0.01 0.16 0.59 -0.51 4.01 4.26 1xn8A2 TYR 81 H 0.10 0.00 0.05 -0.55 8.29 7.89 1xn8A2 TYR 81 HA -0.01 -0.03 0.35 -0.75 4.56 4.11 1xn8A2 TYR 81 HB2 -0.01 -0.07 -0.11 -0.04 3.06 2.82 1xn8A2 TYR 81 HB3 -0.02 0.31 -0.25 -0.04 2.98 2.98 1xn8A2 TYR 81 HD2 -0.01 0.00 0.01 -0.04 7.15 7.11 1xn8A2 TYR 81 HE2 -0.00 -0.04 0.04 -0.04 6.85 6.81 1xn8A2 THR 82 H -1.18 0.04 0.14 -0.55 8.28 6.73 1xn8A2 THR 82 HA -0.23 0.11 0.57 -0.75 4.39 4.09 1xn8A2 THR 82 HB -0.28 -0.01 0.09 -0.04 4.32 4.08 1xn8A2 THR 82 HG23 -0.78 -0.01 0.07 -0.04 1.22 0.46 1xn8A2 THR 83 H -0.11 0.26 0.20 -0.55 8.28 8.08 1xn8A2 THR 83 HA -0.04 0.02 0.35 -0.75 4.39 3.96 1xn8A2 THR 83 HB 0.06 0.23 -0.20 -0.04 4.32 4.37 1xn8A2 THR 83 HG23 0.00 0.06 -0.16 -0.04 1.22 1.08 1xn8A2 GLU 84 H 0.01 0.17 0.09 -0.55 8.60 8.32 1xn8A2 GLU 84 HA -0.00 0.23 0.97 -0.75 4.29 4.73 1xn8A2 GLU 84 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 1xn8A2 GLU 84 HB3 0.00 -0.01 0.12 -0.04 1.99 2.06 1xn8A2 GLU 84 HG2 -0.01 0.10 -0.08 -0.04 2.34 2.31 1xn8A2 GLU 84 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.22 1xn8A2 LYS 85 H 0.01 0.10 0.12 -0.55 8.42 8.10 1xn8A2 LYS 85 HA 0.06 0.01 0.41 -0.75 4.32 4.05 1xn8A2 LYS 85 HB2 0.00 0.02 0.15 -0.04 1.87 2.01 1xn8A2 LYS 85 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 1xn8A2 LYS 85 HG2 0.01 -0.04 0.12 -0.04 1.46 1.51 1xn8A2 LYS 85 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 1xn8A2 LYS 85 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1xn8A2 LYS 85 HD3 0.07 -0.00 0.04 -0.04 1.68 1.75 1xn8A2 LYS 85 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1xn8A2 LYS 85 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1xn8A2 ILE 86 H 0.06 0.11 0.25 -0.55 8.25 8.12 1xn8A2 ILE 86 HA 0.01 0.21 0.82 -0.75 4.18 4.46 1xn8A2 ILE 86 HB -0.01 -0.03 0.01 -0.04 1.89 1.82 1xn8A2 ILE 86 HG12 0.01 -0.01 -0.18 -0.04 1.49 1.26 1xn8A2 ILE 86 HG13 0.00 0.12 0.06 -0.04 1.21 1.35 1xn8A2 ILE 86 HG23 -0.00 -0.00 0.04 -0.04 0.93 0.92 1xn8A2 ILE 86 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.81 1xn8A2 GLY 87 H 0.07 -0.04 -0.05 -0.55 8.43 7.86 1xn8A2 GLY 87 HA2 0.09 -0.00 0.31 -0.51 4.01 3.89 1xn8A2 GLY 87 HA3 0.02 0.05 0.29 -0.51 4.01 3.86 1xn8A2 ASP 88 H 0.05 0.14 -0.09 -0.55 8.40 7.95 1xn8A2 ASP 88 HA -0.26 0.16 0.65 -0.75 4.63 4.42 1xn8A2 ASP 88 HB2 -0.03 -0.02 -0.23 -0.04 2.71 2.39 1xn8A2 ASP 88 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.61 1xn8A2 TYR 89 H 0.05 0.18 0.11 -0.55 8.29 8.08 1xn8A2 TYR 89 HA 0.20 0.12 0.78 -0.75 4.56 4.90 1xn8A2 TYR 89 HB2 0.04 0.02 0.21 -0.04 3.06 3.29 1xn8A2 TYR 89 HB3 0.08 0.02 0.05 -0.04 2.98 3.09 1xn8A2 TYR 89 HD2 0.05 0.00 0.05 -0.04 7.15 7.21 1xn8A2 TYR 89 HE2 0.02 -0.00 -0.00 -0.04 6.85 6.83 1xn8A2 SER 90 H 0.13 0.23 -0.03 -0.55 8.46 8.24 1xn8A2 SER 90 HA 0.01 -0.01 0.37 -0.75 4.49 4.10 1xn8A2 SER 90 HB2 -0.18 0.04 -0.00 -0.04 3.95 3.77 1xn8A2 SER 90 HB3 -0.05 0.10 0.17 -0.04 3.93 4.11 1xn8A2 TYR 91 H 0.09 0.19 0.03 -0.55 8.29 8.06 1xn8A2 TYR 91 HA -0.01 0.13 0.47 -0.75 4.56 4.40 1xn8A2 TYR 91 HB2 -0.01 0.05 -0.02 -0.04 3.06 3.03 1xn8A2 TYR 91 HB3 -0.08 0.01 -0.09 -0.04 2.98 2.78 1xn8A2 TYR 91 HD2 -0.01 -0.06 -0.13 -0.04 7.15 6.91 1xn8A2 TYR 91 HE2 0.01 0.07 0.03 -0.04 6.85 6.92 1xn8A2 THR 92 H 0.06 0.42 0.16 -0.55 8.28 8.37 1xn8A2 THR 92 HA 0.05 0.17 0.85 -0.75 4.39 4.70 1xn8A2 THR 92 HB 0.02 -0.02 0.21 -0.04 4.32 4.50 1xn8A2 THR 92 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.13 1xn8A2 LEU 93 H 0.03 0.20 0.33 -0.55 8.37 8.38 1xn8A2 LEU 93 HA -0.00 0.19 0.61 -0.75 4.35 4.40 1xn8A2 LEU 93 HB2 0.02 -0.33 0.25 -0.04 1.64 1.54 1xn8A2 LEU 93 HB3 0.01 -0.04 0.15 -0.04 1.64 1.72 1xn8A2 LEU 93 HG 0.02 0.13 0.11 -0.04 1.64 1.86 1xn8A2 LEU 93 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 1xn8A2 LEU 93 HD23 -0.04 0.03 -0.16 -0.04 0.89 0.67 1xn8A2 GLY 94 H -0.00 0.12 0.10 -0.55 8.43 8.10 1xn8A2 GLY 94 HA2 0.00 0.15 0.25 -0.51 4.01 3.90 1xn8A2 GLY 94 HA3 0.01 -0.02 0.29 -0.51 4.01 3.78 1xn8A2 ASP 95 H 0.01 -0.12 -0.41 -0.55 8.40 7.34 1xn8A2 ASP 95 HA 0.01 0.14 0.50 -0.75 4.63 4.53 1xn8A2 ASP 95 HB2 0.02 -0.19 0.07 -0.04 2.71 2.57 1xn8A2 ASP 95 HB3 0.01 0.07 -0.06 -0.04 2.70 2.68 1xn8A2 GLY 96 H 0.02 -0.28 0.03 -0.55 8.43 7.65 1xn8A2 GLY 96 HA2 0.02 0.12 0.25 -0.51 4.01 3.89 1xn8A2 GLY 96 HA3 0.01 0.19 0.75 -0.51 4.01 4.45 1xn8A2 SER 97 H 0.02 -0.08 0.29 -0.55 8.46 8.15 1xn8A2 SER 97 HA 0.02 0.31 1.04 -0.75 4.49 5.11 1xn8A2 SER 97 HB2 0.03 -0.06 0.08 -0.04 3.95 3.95 1xn8A2 SER 97 HB3 0.03 0.07 0.02 -0.04 3.93 4.01 1xn8A2 SER 98 H 0.04 0.18 0.08 -0.55 8.46 8.21 1xn8A2 SER 98 HA 0.07 0.39 0.72 -0.75 4.49 4.92 1xn8A2 SER 98 HB2 0.07 0.03 0.09 -0.04 3.95 4.10 1xn8A2 SER 98 HB3 0.04 0.02 0.06 -0.04 3.93 4.00 1xn8A2 LEU 99 H 0.07 0.38 -0.14 -0.55 8.37 8.13 1xn8A2 LEU 99 HA 0.09 -0.09 0.30 -0.75 4.35 3.89 1xn8A2 LEU 99 HB2 0.03 -0.09 0.05 -0.04 1.64 1.59 1xn8A2 LEU 99 HB3 0.02 0.04 0.04 -0.04 1.64 1.69 1xn8A2 LEU 99 HG 0.17 0.14 -0.07 -0.04 1.64 1.84 1xn8A2 LEU 99 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 1xn8A2 LEU 99 HD23 -0.19 -0.00 -0.13 -0.04 0.89 0.52 1xn8A2 GLN 100 H 0.10 0.00 0.19 -0.55 8.47 8.22 1xn8A2 GLN 100 HA 0.18 0.17 0.81 -0.75 4.36 4.76 1xn8A2 GLN 100 HB2 -0.01 -0.08 0.15 -0.04 2.15 2.17 1xn8A2 GLN 100 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 1xn8A2 GLN 100 HG2 0.02 -0.06 0.04 -0.04 2.40 2.36 1xn8A2 GLN 100 HG3 0.02 0.01 -0.10 -0.04 2.39 2.29 1xn8A2 GLN 100 HE21 -0.05 -0.14 -0.07 -0.04 6.97 6.67 1xn8A2 GLN 100 HE22 -0.04 0.60 -0.04 -0.04 7.69 8.16 1xn8A2 LYS 101 H 0.01 0.07 0.11 -0.55 8.42 8.06 1xn8A2 LYS 101 HA -1.43 0.09 0.35 -0.75 4.32 2.59 1xn8A2 LYS 101 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1xn8A2 LYS 101 HB3 -0.18 0.05 0.01 -0.04 1.79 1.63 1xn8A2 LYS 101 HG2 -0.10 -0.00 0.02 -0.04 1.46 1.33 1xn8A2 LYS 101 HG3 -0.85 0.01 0.07 -0.04 1.46 0.65 1xn8A2 LYS 101 HD2 -0.07 -0.01 -0.06 -0.04 1.69 1.51 1xn8A2 LYS 101 HD3 0.20 -0.02 -0.02 -0.04 1.68 1.81 1xn8A2 LYS 101 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1xn8A2 LYS 101 HE3 0.03 0.05 -0.06 -0.04 2.99 2.97 1xn8A2 PRO 102 HA -0.06 0.14 0.51 -0.51 4.44 4.52 1xn8A2 PRO 102 HB2 -0.02 -0.02 -0.14 -0.04 2.28 2.06 1xn8A2 PRO 102 HB3 0.01 0.09 0.00 -0.04 2.02 2.09 1xn8A2 PRO 102 HG2 -0.11 -0.02 -0.04 -0.04 2.03 1.83 1xn8A2 PRO 102 HG3 -0.06 0.11 -0.10 -0.04 2.03 1.94 1xn8A2 PRO 102 HD2 -0.51 0.07 0.20 -0.04 3.68 3.40 1xn8A2 PRO 102 HD3 -1.76 0.18 0.19 -0.04 3.65 2.22 1xn8A2 ASP 103 H 0.00 0.19 0.09 -0.55 8.40 8.13 1xn8A2 ASP 103 HA 0.02 0.11 0.47 -0.75 4.63 4.46 1xn8A2 ASP 103 HB2 0.02 0.03 0.21 -0.04 2.71 2.92 1xn8A2 ASP 103 HB3 0.03 -0.03 0.21 -0.04 2.70 2.86 1xn8A2 VAL 104 H 0.03 0.77 0.12 -0.55 8.24 8.61 1xn8A2 VAL 104 HA 0.03 0.19 0.84 -0.75 4.13 4.44 1xn8A2 VAL 104 HB 0.01 -0.08 0.17 -0.04 2.12 2.18 1xn8A2 VAL 104 HG13 -0.00 0.06 -0.20 -0.04 0.97 0.79 1xn8A2 VAL 104 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1xn8A2 TYR 105 H 0.16 0.17 0.05 -0.55 8.29 8.12 1xn8A2 TYR 105 HA 0.01 0.14 0.37 -0.75 4.56 4.33 1xn8A2 TYR 105 HB2 -0.00 0.06 0.11 -0.04 3.06 3.18 1xn8A2 TYR 105 HB3 0.00 -0.02 0.02 -0.04 2.98 2.93 1xn8A2 TYR 105 HD2 0.01 -0.03 -0.20 -0.04 7.15 6.89 1xn8A2 TYR 105 HE2 0.01 0.05 -0.03 -0.04 6.85 6.84 1xn8A2 ALA 106 H 0.15 0.11 -0.38 -0.55 8.40 7.74 1xn8A2 ALA 106 HA 0.15 0.16 0.41 -0.75 4.34 4.31 1xn8A2 ALA 106 HB3 0.08 0.04 -0.02 -0.04 1.41 1.47 1xn8A2 LEU 107 H 0.05 0.13 -0.49 -0.55 8.37 7.51 1xn8A2 LEU 107 HA 0.05 0.08 0.44 -0.75 4.35 4.16 1xn8A2 LEU 107 HB2 0.02 0.19 0.17 -0.04 1.64 1.97 1xn8A2 LEU 107 HB3 0.02 -0.02 0.00 -0.04 1.64 1.60 1xn8A2 LEU 107 HG 0.04 -0.02 0.04 -0.04 1.64 1.65 1xn8A2 LEU 107 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1xn8A2 LEU 107 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.87 1xn8A2 ILE 108 H -0.01 0.42 -0.15 -0.55 8.25 7.95 1xn8A2 ILE 108 HA 0.08 0.04 0.52 -0.75 4.18 4.06 1xn8A2 ILE 108 HB -0.03 0.10 -0.04 -0.04 1.89 1.87 1xn8A2 ILE 108 HG12 -0.10 0.02 0.05 -0.04 1.49 1.43 1xn8A2 ILE 108 HG13 -0.30 0.24 -0.09 -0.04 1.21 1.02 1xn8A2 ILE 108 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.77 1xn8A2 ILE 108 HD13 -0.18 -0.01 -0.06 -0.04 0.88 0.59 1xn8A2 LYS 109 H -0.03 0.15 -0.51 -0.55 8.42 7.47 1xn8A2 LYS 109 HA -0.12 0.05 0.28 -0.75 4.32 3.78 1xn8A2 LYS 109 HB2 0.07 0.06 0.11 -0.04 1.87 2.07 1xn8A2 LYS 109 HB3 0.05 0.17 0.10 -0.04 1.79 2.08 1xn8A2 LYS 109 HG2 0.05 0.04 0.05 -0.04 1.46 1.55 1xn8A2 LYS 109 HG3 0.12 -0.07 -0.02 -0.04 1.46 1.45 1xn8A2 LYS 109 HD2 0.05 -0.06 -0.08 -0.04 1.69 1.56 1xn8A2 LYS 109 HD3 0.03 0.05 -0.45 -0.04 1.68 1.26 1xn8A2 LYS 109 HE2 0.01 0.06 -0.06 -0.04 2.99 2.96 1xn8A2 LYS 109 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1xn8A2 ASP 110 H 0.05 0.15 -0.74 -0.55 8.40 7.32 1xn8A2 ASP 110 HA -0.04 0.06 0.37 -0.75 4.63 4.27 1xn8A2 ASP 110 HB2 0.10 0.13 0.07 -0.04 2.71 2.96 1xn8A2 ASP 110 HB3 -0.11 -0.02 -0.09 -0.04 2.70 2.44 1xn8A2 TYR 111 H 0.24 0.16 -0.22 -0.55 8.29 7.92 1xn8A2 TYR 111 HA 0.09 0.17 0.77 -0.75 4.56 4.83 1xn8A2 TYR 111 HB2 0.07 -0.05 0.12 -0.04 3.06 3.16 1xn8A2 TYR 111 HB3 0.18 0.02 0.19 -0.04 2.98 3.33 1xn8A2 TYR 111 HD2 0.07 0.04 -0.01 -0.04 7.15 7.21 1xn8A2 TYR 111 HE2 0.02 -0.06 -0.02 -0.04 6.85 6.75 1xn8A2 VAL 112 H 0.04 0.30 -0.62 -0.55 8.24 7.41 1xn8A2 VAL 112 HA 0.02 0.09 0.81 -0.75 4.13 4.29 1xn8A2 VAL 112 HB -0.05 0.08 0.04 -0.04 2.12 2.16 1xn8A2 VAL 112 HG13 -0.04 -0.00 -0.23 -0.04 0.97 0.65 1xn8A2 VAL 112 HG23 -0.24 0.00 -0.40 -0.04 0.95 0.27 1xn8A2 LYS 113 H 0.04 0.18 0.17 -0.55 8.42 8.26 1xn8A2 LYS 113 HA 0.11 0.00 0.37 -0.75 4.32 4.05 1xn8A2 LYS 113 HB2 0.07 0.22 0.23 -0.04 1.87 2.34 1xn8A2 LYS 113 HB3 0.04 -0.07 0.18 -0.04 1.79 1.91 1xn8A2 LYS 113 HG2 0.05 -0.03 0.04 -0.04 1.46 1.47 1xn8A2 LYS 113 HG3 0.09 -0.04 0.09 -0.04 1.46 1.56 1xn8A2 LYS 113 HD2 0.08 -0.11 0.06 -0.04 1.69 1.68 1xn8A2 LYS 113 HD3 0.17 0.25 0.11 -0.04 1.68 2.16 1xn8A2 LYS 113 HE2 0.04 -0.09 0.04 -0.04 2.99 2.94 1xn8A2 LYS 113 HE3 0.04 -0.03 0.08 -0.04 2.99 3.04 1xn8A2 PRO 114 HA 0.02 0.10 0.53 -0.51 4.44 4.59 1xn8A2 PRO 114 HB2 0.01 -0.12 0.07 -0.04 2.28 2.19 1xn8A2 PRO 114 HB3 0.01 0.07 0.15 -0.04 2.02 2.21 1xn8A2 PRO 114 HG2 0.01 -0.07 0.04 -0.04 2.03 1.97 1xn8A2 PRO 114 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1xn8A2 PRO 114 HD2 0.05 -0.00 0.17 -0.04 3.68 3.85 1xn8A2 PRO 114 HD3 0.07 0.20 -0.05 -0.04 3.65 3.83 1xn8A2 ALA 115 H 0.01 0.12 0.07 -0.55 8.40 8.06 1xn8A2 ALA 115 HA 0.01 0.26 0.90 -0.75 4.34 4.76 1xn8A2 ALA 115 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 1xn8A2 ASP 116 H 0.01 0.35 -0.17 -0.55 8.40 8.03 1xn8A2 ASP 116 HA 0.00 0.21 1.03 -0.75 4.63 5.11 1xn8A2 ASP 116 HB2 -0.00 -0.06 -0.06 -0.04 2.71 2.55 1xn8A2 ASP 116 HB3 -0.00 0.06 0.01 -0.04 2.70 2.73 1xn8A2 PRO 117 HA -0.00 0.19 0.49 -0.51 4.44 4.60 1xn8A2 PRO 117 HB2 -0.00 -0.09 0.16 -0.04 2.28 2.30 1xn8A2 PRO 117 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 1xn8A2 PRO 117 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.03 1xn8A2 PRO 117 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 1xn8A2 PRO 117 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 1xn8A2 PRO 117 HD3 -0.00 0.24 0.23 -0.04 3.65 4.07 1xn8A2 ASP 118 H -0.01 0.16 0.09 -0.55 8.40 8.10 1xn8A2 ASP 118 HA -0.01 0.22 0.68 -0.75 4.63 4.75 1xn8A2 ASP 118 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.77 1xn8A2 ASP 118 HB3 -0.01 0.02 0.19 -0.04 2.70 2.86 1xn8A2 LEU 119 H -0.01 0.10 -0.77 -0.55 8.37 7.15 1xn8A2 LEU 119 HA -0.01 0.15 0.55 -0.75 4.35 4.29 1xn8A2 LEU 119 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 1xn8A2 LEU 119 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.53 1xn8A2 LEU 119 HG -0.01 -0.01 -0.08 -0.04 1.64 1.50 1xn8A2 LEU 119 HD13 -0.01 0.01 -0.29 -0.04 0.93 0.61 1xn8A2 LEU 119 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1xn8A2 GLU 120 H -0.01 0.08 -0.21 -0.55 8.60 7.91 1xn8A2 GLU 120 HA -0.01 0.07 0.42 -0.75 4.29 4.01 1xn8A2 GLU 120 HB2 -0.01 0.02 0.05 -0.04 2.09 2.10 1xn8A2 GLU 120 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.93 1xn8A2 GLU 120 HG2 -0.02 -0.02 -0.08 -0.04 2.34 2.18 1xn8A2 GLU 120 HG3 -0.01 -0.11 0.12 -0.04 2.34 2.29 1xn8A2 GLY 121 H -0.01 0.05 0.13 -0.55 8.43 8.05 1xn8A2 GLY 121 HA2 -0.01 0.02 0.35 -0.51 4.01 3.85 1xn8A2 GLY 121 HA3 -0.02 -0.11 0.37 -0.51 4.01 3.73 1xn8A2 ILE 122 H -0.02 -0.04 0.17 -0.55 8.25 7.81 1xn8A2 ILE 122 HA -0.02 -0.16 0.46 -0.75 4.18 3.71 1xn8A2 ILE 122 HB -0.01 0.41 -0.34 -0.04 1.89 1.90 1xn8A2 ILE 122 HG12 -0.02 -0.13 0.10 -0.04 1.49 1.40 1xn8A2 ILE 122 HG13 -0.02 -0.06 0.04 -0.04 1.21 1.13 1xn8A2 ILE 122 HG23 -0.01 -0.03 0.00 -0.04 0.93 0.85 1xn8A2 ILE 122 HD13 -0.02 0.00 0.02 -0.04 0.88 0.85 1xn8A2 GLU 123 H -0.01 0.10 0.17 -0.55 8.60 8.31 1xn8A2 GLU 123 HA -0.01 -0.04 0.33 -0.75 4.29 3.82 1xn8A2 GLU 123 HB2 -0.01 0.33 -0.34 -0.04 2.09 2.04 1xn8A2 GLU 123 HB3 -0.01 0.01 0.18 -0.04 1.99 2.13 1xn8A2 GLU 123 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 1xn8A2 GLU 123 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.26 1xn8A2 ALA 124 H -0.01 -0.12 -0.67 -0.55 8.40 7.05 1xn8A2 ALA 124 HA -0.01 0.29 0.73 -0.75 4.34 4.60 1xn8A2 ALA 124 HB3 -0.01 0.05 -0.06 -0.04 1.41 1.34 1xn8A2 LYS 125 H -0.01 0.05 0.06 -0.55 8.42 7.96 1xn8A2 LYS 125 HA -0.01 0.16 0.38 -0.75 4.32 4.10 1xn8A2 LYS 125 HB2 -0.01 0.03 0.14 -0.04 1.87 1.98 1xn8A2 LYS 125 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.81 1xn8A2 LYS 125 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 1xn8A2 LYS 125 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.37 1xn8A2 LYS 125 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1xn8A2 LYS 125 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1xn8A2 LYS 125 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1xn8A2 LYS 125 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1xn8A2 VAL 126 H -0.01 0.02 -0.16 -0.55 8.24 7.54 1xn8A2 VAL 126 HA -0.00 0.10 0.32 -0.75 4.13 3.78 1xn8A2 VAL 126 HB -0.01 -0.08 -0.01 -0.04 2.12 1.99 1xn8A2 VAL 126 HG13 -0.00 0.05 -0.16 -0.04 0.97 0.81 1xn8A2 VAL 126 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 1xn8A2 ARG 127 H -0.00 0.05 -0.65 -0.55 8.46 7.30 1xn8A2 ARG 127 HA -0.00 0.05 0.23 -0.75 4.34 3.86 1xn8A2 ARG 127 HB2 -0.00 0.11 0.12 -0.04 1.90 2.08 1xn8A2 ARG 127 HB3 -0.00 -0.02 -0.07 -0.04 1.80 1.67 1xn8A2 ARG 127 HG2 -0.00 -0.06 0.07 -0.04 1.67 1.64 1xn8A2 ARG 127 HG3 -0.00 0.17 0.13 -0.04 1.67 1.93 1xn8A2 ARG 127 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1xn8A2 ARG 127 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 1xn8A2 MET 128 H -0.00 0.29 -0.65 -0.55 8.47 7.56 1xn8A2 MET 128 HA -0.00 0.09 0.62 -0.75 4.52 4.47 1xn8A2 MET 128 HB2 -0.00 -0.00 0.05 -0.04 2.15 2.15 1xn8A2 MET 128 HB3 -0.00 0.06 0.12 -0.04 2.03 2.17 1xn8A2 MET 128 HG2 -0.00 0.00 0.04 -0.04 2.63 2.63 1xn8A2 MET 128 HG3 -0.00 -0.04 0.00 -0.04 2.56 2.48 1xn8A2 MET 128 HE3 -0.00 0.00 -0.23 -0.04 2.10 1.83 1xn8A2 ARG 129 H -0.00 0.62 0.18 -0.55 8.46 8.70 1xn8A2 ARG 129 HA -0.00 0.03 0.44 -0.75 4.34 4.06 1xn8A2 ARG 129 HB2 -0.00 -0.03 0.02 -0.04 1.90 1.84 1xn8A2 ARG 129 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.70 1xn8A2 ARG 129 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 1xn8A2 ARG 129 HG3 -0.00 -0.07 -0.01 -0.04 1.67 1.54 1xn8A2 ARG 129 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 1xn8A2 ARG 129 HD3 -0.00 0.03 0.04 -0.04 3.22 3.25 1xn8A2 SER 130 H -0.00 0.46 -0.61 -0.55 8.46 7.76 1xn8A2 SER 130 HA -0.00 0.16 0.90 -0.75 4.49 4.80 1xn8A2 SER 130 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.81 1xn8A2 SER 130 HB3 -0.00 -0.02 0.13 -0.04 3.93 3.99 1xn8A2 ILE 131 H -0.00 0.39 -0.40 -0.55 8.25 7.69 1xn8A2 ILE 131 HA -0.00 0.11 0.43 -0.75 4.18 3.97 1xn8A2 ILE 131 HB -0.00 0.37 -0.23 -0.04 1.89 1.99 1xn8A2 ILE 131 HG12 -0.00 -0.09 0.06 -0.04 1.49 1.42 1xn8A2 ILE 131 HG13 -0.00 -0.02 0.13 -0.04 1.21 1.28 1xn8A2 ILE 131 HG23 -0.00 0.01 0.09 -0.04 0.93 0.99 1xn8A2 ILE 131 HD13 -0.00 0.03 0.04 -0.04 0.88 0.91