============================================================================= 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 8.247 3.607 5.081 -99.200 -91.000 PHE 15 1.000 7.726 12.169 -0.461 -99.200 -91.000 HIS 43 0.900 8.922 -15.111 -7.605 -99.200 -91.000 PHE 45 1.000 5.282 -12.727 -4.911 -99.200 -91.000 TYR 50 0.840 5.684 -18.956 -3.416 -99.200 -91.000 PHE 67 1.000 11.274 5.867 -8.029 -99.200 -91.000 TYR 68 0.840 7.202 3.515 -10.555 -99.200 -91.000 TYR 81 0.840 3.985 13.772 -22.676 -99.200 -91.000 TYR 89 0.840 16.743 3.963 -13.670 -99.200 -91.000 TYR 91 0.840 9.774 9.081 -13.474 -99.200 -91.000 TYR 105 0.840 20.012 -6.454 -6.977 -99.200 -91.000 TYR 111 0.840 11.388 -13.794 0.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn8A3 MET 1 HA 0.03 -0.02 0.20 -0.75 4.52 3.98 1xn8A3 MET 1 HB2 0.00 -0.08 0.06 -0.04 2.15 2.09 1xn8A3 MET 1 HB3 0.03 -0.02 -0.04 -0.04 2.03 1.96 1xn8A3 MET 1 HG2 0.01 0.01 0.04 -0.04 2.63 2.65 1xn8A3 MET 1 HG3 0.01 -0.01 0.02 -0.04 2.56 2.53 1xn8A3 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1xn8A3 LEU 2 H -0.01 0.16 0.08 -0.55 8.37 8.05 1xn8A3 LEU 2 HA -0.07 0.20 0.91 -0.75 4.35 4.64 1xn8A3 LEU 2 HB2 -0.03 0.01 -0.06 -0.04 1.64 1.53 1xn8A3 LEU 2 HB3 -0.05 0.02 -0.08 -0.04 1.64 1.49 1xn8A3 LEU 2 HG -0.05 0.04 -0.02 -0.04 1.64 1.56 1xn8A3 LEU 2 HD13 -0.11 -0.03 0.08 -0.04 0.93 0.83 1xn8A3 LEU 2 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 1xn8A3 LEU 3 H -0.09 -0.02 0.16 -0.55 8.37 7.86 1xn8A3 LEU 3 HA -0.04 0.26 0.87 -0.75 4.35 4.68 1xn8A3 LEU 3 HB2 -0.09 -0.03 0.01 -0.04 1.64 1.49 1xn8A3 LEU 3 HB3 -0.06 -0.00 0.04 -0.04 1.64 1.58 1xn8A3 LEU 3 HG -0.06 0.11 -0.35 -0.04 1.64 1.29 1xn8A3 LEU 3 HD13 -0.15 0.03 -0.03 -0.04 0.93 0.73 1xn8A3 LEU 3 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.73 1xn8A3 ILE 4 H -0.08 -0.06 0.10 -0.55 8.25 7.66 1xn8A3 ILE 4 HA -0.05 -0.02 0.38 -0.75 4.18 3.74 1xn8A3 ILE 4 HB -0.06 0.05 0.03 -0.04 1.89 1.87 1xn8A3 ILE 4 HG12 -0.06 0.00 0.01 -0.04 1.49 1.40 1xn8A3 ILE 4 HG13 -0.05 -0.04 0.02 -0.04 1.21 1.11 1xn8A3 ILE 4 HG23 -0.09 -0.00 0.08 -0.04 0.93 0.87 1xn8A3 ILE 4 HD13 -0.03 0.04 -0.15 -0.04 0.88 0.69 1xn8A3 THR 5 H -0.03 0.04 0.26 -0.55 8.28 8.01 1xn8A3 THR 5 HA -0.01 0.21 0.45 -0.75 4.39 4.28 1xn8A3 THR 5 HB -0.01 0.15 0.18 -0.04 4.32 4.60 1xn8A3 THR 5 HG23 -0.01 -0.06 0.08 -0.04 1.22 1.19 1xn8A3 PRO 6 HA 0.01 0.15 0.47 -0.51 4.44 4.56 1xn8A3 PRO 6 HB2 0.01 0.04 0.01 -0.04 2.28 2.29 1xn8A3 PRO 6 HB3 0.00 0.02 -0.12 -0.04 2.02 1.88 1xn8A3 PRO 6 HG2 0.00 -0.00 0.11 -0.04 2.03 2.10 1xn8A3 PRO 6 HG3 -0.00 0.15 0.12 -0.04 2.03 2.25 1xn8A3 PRO 6 HD2 -0.00 0.04 0.24 -0.04 3.68 3.92 1xn8A3 PRO 6 HD3 -0.01 0.26 0.22 -0.04 3.65 4.08 1xn8A3 ASP 7 H 0.01 0.12 -0.20 -0.55 8.40 7.77 1xn8A3 ASP 7 HA 0.02 0.19 0.46 -0.75 4.63 4.55 1xn8A3 ASP 7 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 1xn8A3 ASP 7 HB3 0.01 0.06 -0.03 -0.04 2.70 2.71 1xn8A3 GLU 8 H 0.01 0.14 -0.38 -0.55 8.60 7.82 1xn8A3 GLU 8 HA 0.03 0.14 0.45 -0.75 4.29 4.15 1xn8A3 GLU 8 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 1xn8A3 GLU 8 HB3 -0.00 0.06 -0.10 -0.04 1.99 1.90 1xn8A3 GLU 8 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 1xn8A3 GLU 8 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.29 1xn8A3 LEU 9 H 0.03 0.21 -0.31 -0.55 8.37 7.75 1xn8A3 LEU 9 HA 0.08 0.05 0.36 -0.75 4.35 4.08 1xn8A3 LEU 9 HB2 0.04 0.00 0.05 -0.04 1.64 1.69 1xn8A3 LEU 9 HB3 0.04 0.08 0.11 -0.04 1.64 1.83 1xn8A3 LEU 9 HG 0.08 0.06 -0.37 -0.04 1.64 1.37 1xn8A3 LEU 9 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.88 1xn8A3 LEU 9 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1xn8A3 LYS 10 H 0.06 0.31 -0.29 -0.55 8.42 7.94 1xn8A3 LYS 10 HA 0.09 0.05 0.46 -0.75 4.32 4.16 1xn8A3 LYS 10 HB2 0.05 -0.02 -0.02 -0.04 1.87 1.83 1xn8A3 LYS 10 HB3 0.05 0.07 -0.05 -0.04 1.79 1.81 1xn8A3 LYS 10 HG2 0.03 -0.04 0.12 -0.04 1.46 1.54 1xn8A3 LYS 10 HG3 0.04 0.10 -0.12 -0.04 1.46 1.44 1xn8A3 LYS 10 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 1xn8A3 LYS 10 HD3 0.02 -0.07 0.03 -0.04 1.68 1.62 1xn8A3 LYS 10 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1xn8A3 LYS 10 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 1xn8A3 SER 11 H 0.06 0.16 -0.48 -0.55 8.46 7.65 1xn8A3 SER 11 HA 0.04 0.02 0.32 -0.75 4.49 4.11 1xn8A3 SER 11 HB2 0.04 0.08 0.13 -0.04 3.95 4.15 1xn8A3 SER 11 HB3 0.06 0.06 0.16 -0.04 3.93 4.16 1xn8A3 TYR 12 H 0.18 0.30 -0.49 -0.55 8.29 7.73 1xn8A3 TYR 12 HA 0.00 0.08 0.69 -0.75 4.56 4.58 1xn8A3 TYR 12 HB2 0.01 -0.06 0.01 -0.04 3.06 2.98 1xn8A3 TYR 12 HB3 0.02 0.12 0.15 -0.04 2.98 3.24 1xn8A3 TYR 12 HD2 0.03 0.03 -0.07 -0.04 7.15 7.10 1xn8A3 TYR 12 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.74 1xn8A3 SER 13 H 0.16 0.62 0.12 -0.55 8.46 8.81 1xn8A3 SER 13 HA -0.12 0.07 0.77 -0.75 4.49 4.45 1xn8A3 SER 13 HB2 0.29 -0.11 0.08 -0.04 3.95 4.17 1xn8A3 SER 13 HB3 0.24 0.03 0.10 -0.04 3.93 4.27 1xn8A3 VAL 14 H -0.19 0.15 0.11 -0.55 8.24 7.76 1xn8A3 VAL 14 HA -0.05 0.28 0.62 -0.75 4.13 4.23 1xn8A3 VAL 14 HB -0.10 -0.01 0.15 -0.04 2.12 2.11 1xn8A3 VAL 14 HG13 -0.13 0.05 -0.08 -0.04 0.97 0.77 1xn8A3 VAL 14 HG23 -0.25 -0.02 0.04 -0.04 0.95 0.68 1xn8A3 PHE 15 H 0.12 0.19 -0.73 -0.55 8.34 7.37 1xn8A3 PHE 15 HA -0.02 0.16 0.76 -0.75 4.62 4.77 1xn8A3 PHE 15 HB2 0.00 0.09 0.10 -0.04 3.15 3.30 1xn8A3 PHE 15 HB3 -0.01 -0.26 0.08 -0.04 3.06 2.83 1xn8A3 PHE 15 HD2 -0.01 -0.03 0.05 -0.04 7.28 7.25 1xn8A3 PHE 15 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.35 1xn8A3 PHE 15 HZ -0.02 0.01 -0.00 -0.04 7.32 7.27 1xn8A3 GLU 16 H 0.12 0.27 0.20 -0.55 8.60 8.65 1xn8A3 GLU 16 HA 0.06 0.13 0.33 -0.75 4.29 4.05 1xn8A3 GLU 16 HB2 0.04 0.07 0.14 -0.04 2.09 2.30 1xn8A3 GLU 16 HB3 0.06 0.00 0.05 -0.04 1.99 2.06 1xn8A3 GLU 16 HG2 0.03 -0.02 0.11 -0.04 2.34 2.42 1xn8A3 GLU 16 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 1xn8A3 SER 17 H 0.15 -0.01 -0.49 -0.55 8.46 7.57 1xn8A3 SER 17 HA 0.02 0.15 0.50 -0.75 4.49 4.41 1xn8A3 SER 17 HB2 -0.03 -0.07 0.11 -0.04 3.95 3.91 1xn8A3 SER 17 HB3 -0.08 0.16 -0.02 -0.04 3.93 3.96 1xn8A3 VAL 18 H 0.10 0.09 -0.11 -0.55 8.24 7.77 1xn8A3 VAL 18 HA 0.02 0.09 0.43 -0.75 4.13 3.92 1xn8A3 VAL 18 HB 0.12 0.11 0.06 -0.04 2.12 2.37 1xn8A3 VAL 18 HG13 0.07 0.00 -0.11 -0.04 0.97 0.89 1xn8A3 VAL 18 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.85 1xn8A3 LYS 19 H 0.07 0.39 -0.22 -0.55 8.42 8.11 1xn8A3 LYS 19 HA 0.04 0.07 0.44 -0.75 4.32 4.11 1xn8A3 LYS 19 HB2 0.05 0.06 0.00 -0.04 1.87 1.94 1xn8A3 LYS 19 HB3 0.03 0.01 -0.06 -0.04 1.79 1.74 1xn8A3 LYS 19 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1xn8A3 LYS 19 HG3 0.03 -0.02 -0.00 -0.04 1.46 1.43 1xn8A3 LYS 19 HD2 0.02 -0.06 -0.13 -0.04 1.69 1.48 1xn8A3 LYS 19 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.54 1xn8A3 LYS 19 HE2 0.03 -0.11 -0.14 -0.04 2.99 2.72 1xn8A3 LYS 19 HE3 0.03 0.13 0.02 -0.04 2.99 3.14 1xn8A3 THR 20 H 0.03 0.33 -0.30 -0.55 8.28 7.79 1xn8A3 THR 20 HA 0.02 -0.01 0.39 -0.75 4.39 4.04 1xn8A3 THR 20 HB 0.01 -0.08 0.05 -0.04 4.32 4.26 1xn8A3 THR 20 HG23 0.02 -0.07 0.07 -0.04 1.22 1.20 1xn8A3 ARG 21 H 0.02 0.15 -0.64 -0.55 8.46 7.43 1xn8A3 ARG 21 HA 0.01 0.02 0.42 -0.75 4.34 4.04 1xn8A3 ARG 21 HB2 0.02 0.24 0.16 -0.04 1.90 2.27 1xn8A3 ARG 21 HB3 0.01 -0.13 -0.02 -0.04 1.80 1.62 1xn8A3 ARG 21 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 1xn8A3 ARG 21 HG3 -0.00 0.08 0.03 -0.04 1.67 1.74 1xn8A3 ARG 21 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 1xn8A3 ARG 21 HD3 0.01 -0.10 -0.05 -0.04 3.22 3.04 1xn8A3 PRO 22 HA 0.01 0.23 0.59 -0.51 4.44 4.75 1xn8A3 PRO 22 HB2 0.00 -0.23 0.11 -0.04 2.28 2.13 1xn8A3 PRO 22 HB3 0.00 0.15 0.16 -0.04 2.02 2.30 1xn8A3 PRO 22 HG2 0.00 -0.08 0.12 -0.04 2.03 2.04 1xn8A3 PRO 22 HG3 0.00 0.14 0.12 -0.04 2.03 2.26 1xn8A3 PRO 22 HD2 0.01 0.01 0.24 -0.04 3.68 3.90 1xn8A3 PRO 22 HD3 0.01 0.29 0.28 -0.04 3.65 4.19 1xn8A3 ASP 23 H 0.01 0.25 0.20 -0.55 8.40 8.31 1xn8A3 ASP 23 HA 0.01 0.11 0.38 -0.75 4.63 4.37 1xn8A3 ASP 23 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 1xn8A3 ASP 23 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 1xn8A3 GLU 24 H 0.00 0.05 -0.33 -0.55 8.60 7.78 1xn8A3 GLU 24 HA -0.00 0.15 0.48 -0.75 4.29 4.16 1xn8A3 GLU 24 HB2 0.00 0.06 0.07 -0.04 2.09 2.19 1xn8A3 GLU 24 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 1xn8A3 GLU 24 HG2 0.00 -0.16 -0.02 -0.04 2.34 2.12 1xn8A3 GLU 24 HG3 0.00 0.06 -0.25 -0.04 2.34 2.11 1xn8A3 LEU 25 H 0.00 0.22 -0.27 -0.55 8.37 7.78 1xn8A3 LEU 25 HA 0.00 0.16 0.76 -0.75 4.35 4.51 1xn8A3 LEU 25 HB2 0.00 0.04 0.17 -0.04 1.64 1.81 1xn8A3 LEU 25 HB3 0.00 0.04 -0.03 -0.04 1.64 1.62 1xn8A3 LEU 25 HG 0.00 -0.05 -0.06 -0.04 1.64 1.49 1xn8A3 LEU 25 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 1xn8A3 LEU 25 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1xn8A3 LEU 26 H 0.01 0.91 0.12 -0.55 8.37 8.86 1xn8A3 LEU 26 HA 0.01 0.04 0.31 -0.75 4.35 3.95 1xn8A3 LEU 26 HB2 0.01 -0.05 0.07 -0.04 1.64 1.62 1xn8A3 LEU 26 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 1xn8A3 LEU 26 HG 0.01 0.07 -0.25 -0.04 1.64 1.43 1xn8A3 LEU 26 HD13 0.03 0.03 -0.04 -0.04 0.93 0.90 1xn8A3 LEU 26 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 1xn8A3 LYS 27 H -0.00 0.33 -0.51 -0.55 8.42 7.68 1xn8A3 LYS 27 HA -0.01 0.06 0.41 -0.75 4.32 4.03 1xn8A3 LYS 27 HB2 -0.01 0.01 0.02 -0.04 1.87 1.86 1xn8A3 LYS 27 HB3 -0.00 0.07 0.13 -0.04 1.79 1.95 1xn8A3 LYS 27 HG2 -0.00 -0.00 -0.12 -0.04 1.46 1.30 1xn8A3 LYS 27 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.34 1xn8A3 LYS 27 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1xn8A3 LYS 27 HD3 -0.00 0.01 0.07 -0.04 1.68 1.72 1xn8A3 LYS 27 HE2 -0.00 0.09 0.15 -0.04 2.99 3.19 1xn8A3 LYS 27 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 1xn8A3 GLN 28 H -0.01 0.24 -0.20 -0.55 8.47 7.96 1xn8A3 GLN 28 HA -0.01 0.03 0.40 -0.75 4.36 4.01 1xn8A3 GLN 28 HB2 -0.01 0.06 0.28 -0.04 2.15 2.44 1xn8A3 GLN 28 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.96 1xn8A3 GLN 28 HG2 -0.01 -0.05 0.09 -0.04 2.40 2.39 1xn8A3 GLN 28 HG3 -0.00 0.22 0.18 -0.04 2.39 2.75 1xn8A3 GLN 28 HE21 -0.00 0.04 0.03 -0.04 6.97 6.99 1xn8A3 GLN 28 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 1xn8A3 ASP 29 H -0.01 0.94 -0.16 -0.55 8.40 8.62 1xn8A3 ASP 29 HA -0.05 0.03 0.40 -0.75 4.63 4.25 1xn8A3 ASP 29 HB2 0.00 0.12 0.04 -0.04 2.71 2.83 1xn8A3 ASP 29 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.58 1xn8A3 ILE 30 H -0.02 0.46 -0.33 -0.55 8.25 7.81 1xn8A3 ILE 30 HA -0.02 -0.04 0.49 -0.75 4.18 3.85 1xn8A3 ILE 30 HB -0.02 0.15 0.27 -0.04 1.89 2.26 1xn8A3 ILE 30 HG12 -0.00 -0.11 -0.01 -0.04 1.49 1.32 1xn8A3 ILE 30 HG13 0.00 0.07 0.05 -0.04 1.21 1.29 1xn8A3 ILE 30 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 1xn8A3 ILE 30 HD13 -0.00 -0.03 -0.19 -0.04 0.88 0.61 1xn8A3 LEU 31 H -0.03 0.56 -0.16 -0.55 8.37 8.20 1xn8A3 LEU 31 HA -0.03 0.01 0.49 -0.75 4.35 4.07 1xn8A3 LEU 31 HB2 -0.02 0.14 0.13 -0.04 1.64 1.85 1xn8A3 LEU 31 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.62 1xn8A3 LEU 31 HG -0.02 0.16 -0.08 -0.04 1.64 1.67 1xn8A3 LEU 31 HD13 -0.01 0.02 0.00 -0.04 0.93 0.91 1xn8A3 LEU 31 HD23 -0.02 -0.05 -0.08 -0.04 0.89 0.70 1xn8A3 GLU 32 H -0.08 0.40 -0.28 -0.55 8.60 8.10 1xn8A3 GLU 32 HA -0.09 0.04 0.42 -0.75 4.29 3.91 1xn8A3 GLU 32 HB2 -0.12 0.12 0.20 -0.04 2.09 2.25 1xn8A3 GLU 32 HB3 -0.34 0.04 0.03 -0.04 1.99 1.68 1xn8A3 GLU 32 HG2 -0.11 0.01 0.02 -0.04 2.34 2.22 1xn8A3 GLU 32 HG3 -0.15 -0.06 0.04 -0.04 2.34 2.14 1xn8A3 ALA 33 H -0.15 0.45 -0.23 -0.55 8.40 7.92 1xn8A3 ALA 33 HA -0.18 0.06 0.45 -0.75 4.34 3.91 1xn8A3 ALA 33 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1xn8A3 THR 34 H -0.05 0.32 -0.48 -0.55 8.28 7.52 1xn8A3 THR 34 HA -0.00 -0.03 0.44 -0.75 4.39 4.05 1xn8A3 THR 34 HB -0.02 0.17 0.23 -0.04 4.32 4.66 1xn8A3 THR 34 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 1xn8A3 ALA 35 H -0.03 0.47 -0.24 -0.55 8.40 8.05 1xn8A3 ALA 35 HA -0.00 0.02 0.35 -0.75 4.34 3.95 1xn8A3 ALA 35 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1xn8A3 ASP 36 H -0.02 0.26 -0.54 -0.55 8.40 7.54 1xn8A3 ASP 36 HA 0.02 0.08 0.44 -0.75 4.63 4.42 1xn8A3 ASP 36 HB2 0.02 0.04 0.16 -0.04 2.71 2.89 1xn8A3 ASP 36 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 1xn8A3 ILE 37 H 0.00 0.54 0.07 -0.55 8.25 8.32 1xn8A3 ILE 37 HA 0.02 0.01 0.41 -0.75 4.18 3.86 1xn8A3 ILE 37 HB 0.02 0.08 0.16 -0.04 1.89 2.11 1xn8A3 ILE 37 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.39 1xn8A3 ILE 37 HG13 0.00 0.21 0.08 -0.04 1.21 1.46 1xn8A3 ILE 37 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 1xn8A3 ILE 37 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.67 1xn8A3 ILE 38 H 0.00 0.93 -0.08 -0.55 8.25 8.55 1xn8A3 ILE 38 HA -0.14 0.15 0.44 -0.75 4.18 3.88 1xn8A3 ILE 38 HB -0.01 0.07 0.08 -0.04 1.89 1.99 1xn8A3 ILE 38 HG12 -0.03 0.09 0.13 -0.04 1.49 1.64 1xn8A3 ILE 38 HG13 0.11 0.00 0.07 -0.04 1.21 1.34 1xn8A3 ILE 38 HG23 -0.07 -0.07 -0.27 -0.04 0.93 0.48 1xn8A3 ILE 38 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.78 1xn8A3 LEU 39 H -0.01 0.36 -0.51 -0.55 8.37 7.66 1xn8A3 LEU 39 HA -0.02 -0.00 0.48 -0.75 4.35 4.05 1xn8A3 LEU 39 HB2 0.01 0.21 0.31 -0.04 1.64 2.12 1xn8A3 LEU 39 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 1xn8A3 LEU 39 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 1xn8A3 LEU 39 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1xn8A3 LEU 39 HD23 0.01 -0.02 0.05 -0.04 0.89 0.88 1xn8A3 LYS 40 H -0.01 0.32 -0.37 -0.55 8.42 7.81 1xn8A3 LYS 40 HA 0.03 0.04 0.53 -0.75 4.32 4.17 1xn8A3 LYS 40 HB2 0.03 0.13 0.26 -0.04 1.87 2.24 1xn8A3 LYS 40 HB3 0.08 -0.07 -0.00 -0.04 1.79 1.76 1xn8A3 LYS 40 HG2 0.07 -0.08 0.01 -0.04 1.46 1.42 1xn8A3 LYS 40 HG3 0.03 0.03 -0.03 -0.04 1.46 1.45 1xn8A3 LYS 40 HD2 0.02 0.06 -0.29 -0.04 1.69 1.45 1xn8A3 LYS 40 HD3 0.04 -0.06 -0.07 -0.04 1.68 1.55 1xn8A3 LYS 40 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.93 1xn8A3 LYS 40 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1xn8A3 VAL 41 H -0.08 0.48 -0.01 -0.55 8.24 8.07 1xn8A3 VAL 41 HA 0.01 -0.03 0.78 -0.75 4.13 4.14 1xn8A3 VAL 41 HB -0.25 0.11 0.27 -0.04 2.12 2.21 1xn8A3 VAL 41 HG13 0.03 -0.05 -0.13 -0.04 0.97 0.77 1xn8A3 VAL 41 HG23 -0.71 -0.04 0.06 -0.04 0.95 0.22 1xn8A3 GLY 42 H -0.05 0.05 -0.70 -0.55 8.43 7.18 1xn8A3 GLY 42 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.78 1xn8A3 GLY 42 HA3 0.01 -0.03 0.33 -0.51 4.01 3.81 1xn8A3 HIS 43 H -0.23 0.47 -0.12 -0.55 8.41 7.98 1xn8A3 HIS 43 HA -0.09 -0.05 0.46 -0.75 4.63 4.20 1xn8A3 HIS 43 HB2 -0.08 -0.09 0.16 -0.04 3.26 3.21 1xn8A3 HIS 43 HB3 -0.04 0.24 -0.18 -0.04 3.20 3.18 1xn8A3 HIS 43 HD2 0.02 0.12 0.04 -0.04 6.97 7.10 1xn8A3 HIS 43 HE1 -0.13 -0.08 -0.08 -0.04 7.75 7.41 1xn8A3 ASP 44 H -0.04 0.10 0.13 -0.55 8.40 8.05 1xn8A3 ASP 44 HA -0.48 0.25 0.97 -0.75 4.63 4.61 1xn8A3 ASP 44 HB2 0.01 -0.06 0.09 -0.04 2.71 2.71 1xn8A3 ASP 44 HB3 -0.05 0.03 -0.04 -0.04 2.70 2.60 1xn8A3 PHE 45 H 0.18 0.23 0.09 -0.55 8.34 8.29 1xn8A3 PHE 45 HA 0.08 0.18 1.01 -0.75 4.62 5.14 1xn8A3 PHE 45 HB2 -0.06 0.01 0.23 -0.04 3.15 3.29 1xn8A3 PHE 45 HB3 -0.16 0.16 0.18 -0.04 3.06 3.20 1xn8A3 PHE 45 HD2 -0.21 0.05 0.06 -0.04 7.28 7.14 1xn8A3 PHE 45 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.28 1xn8A3 PHE 45 HZ -0.10 -0.02 -0.03 -0.04 7.32 7.13 1xn8A3 SER 46 H 0.13 0.21 0.01 -0.55 8.46 8.27 1xn8A3 SER 46 HA 0.08 0.28 0.90 -0.75 4.49 5.00 1xn8A3 SER 46 HB2 0.05 0.01 0.02 -0.04 3.95 3.99 1xn8A3 SER 46 HB3 0.05 -0.01 0.18 -0.04 3.93 4.11 1xn8A3 ASP 47 H 0.15 0.26 -0.19 -0.55 8.40 8.07 1xn8A3 ASP 47 HA 0.07 0.23 0.99 -0.75 4.63 5.17 1xn8A3 ASP 47 HB2 0.25 0.10 0.06 -0.04 2.71 3.09 1xn8A3 ASP 47 HB3 0.13 -0.09 -0.11 -0.04 2.70 2.60 1xn8A3 ALA 48 H 0.05 0.25 0.02 -0.55 8.40 8.17 1xn8A3 ALA 48 HA 0.03 0.11 0.28 -0.75 4.34 4.00 1xn8A3 ALA 48 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1xn8A3 GLU 49 H 0.07 -0.00 -0.70 -0.55 8.60 7.43 1xn8A3 GLU 49 HA 0.06 0.17 0.63 -0.75 4.29 4.39 1xn8A3 GLU 49 HB2 0.05 0.03 0.14 -0.04 2.09 2.26 1xn8A3 GLU 49 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 1xn8A3 GLU 49 HG2 0.10 0.06 -0.27 -0.04 2.34 2.19 1xn8A3 GLU 49 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 1xn8A3 TYR 50 H 0.11 0.35 -0.71 -0.55 8.29 7.49 1xn8A3 TYR 50 HA 0.04 0.00 0.31 -0.75 4.56 4.16 1xn8A3 TYR 50 HB2 0.03 0.20 0.02 -0.04 3.06 3.28 1xn8A3 TYR 50 HB3 0.04 -0.10 -0.09 -0.04 2.98 2.79 1xn8A3 TYR 50 HD2 0.05 -0.06 0.09 -0.04 7.15 7.19 1xn8A3 TYR 50 HE2 -0.02 0.04 0.04 -0.04 6.85 6.87 1xn8A3 ILE 51 H -0.03 0.16 -0.06 -0.55 8.25 7.76 1xn8A3 ILE 51 HA -0.21 0.26 0.93 -0.75 4.18 4.41 1xn8A3 ILE 51 HB -0.06 -0.01 0.12 -0.04 1.89 1.89 1xn8A3 ILE 51 HG12 0.02 0.07 -0.37 -0.04 1.49 1.17 1xn8A3 ILE 51 HG13 0.02 -0.02 -0.34 -0.04 1.21 0.82 1xn8A3 ILE 51 HG23 -0.16 -0.00 -0.07 -0.04 0.93 0.66 1xn8A3 ILE 51 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 1xn8A3 PRO 52 HA -0.16 0.02 0.53 -0.51 4.44 4.32 1xn8A3 PRO 52 HB2 -0.41 -0.00 -0.03 -0.04 2.28 1.79 1xn8A3 PRO 52 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 1xn8A3 PRO 52 HG2 -0.21 0.06 0.04 -0.04 2.03 1.88 1xn8A3 PRO 52 HG3 -0.21 0.06 -0.02 -0.04 2.03 1.82 1xn8A3 PRO 52 HD2 -0.36 0.14 0.11 -0.04 3.68 3.53 1xn8A3 PRO 52 HD3 -0.67 0.14 -0.63 -0.04 3.65 2.45 1xn8A3 LEU 53 H -0.17 0.12 0.03 -0.55 8.37 7.81 1xn8A3 LEU 53 HA -0.30 0.13 0.69 -0.75 4.35 4.11 1xn8A3 LEU 53 HB2 -0.22 0.11 -0.27 -0.04 1.64 1.22 1xn8A3 LEU 53 HB3 -0.14 -0.03 0.19 -0.04 1.64 1.61 1xn8A3 LEU 53 HG -0.18 -0.05 0.04 -0.04 1.64 1.41 1xn8A3 LEU 53 HD13 -0.34 0.03 0.06 -0.04 0.93 0.64 1xn8A3 LEU 53 HD23 -0.13 -0.05 0.01 -0.04 0.89 0.68 1xn8A3 PRO 54 HA -0.04 0.21 0.55 -0.51 4.44 4.64 1xn8A3 PRO 54 HB2 0.05 -0.17 0.15 -0.04 2.28 2.27 1xn8A3 PRO 54 HB3 0.07 0.14 0.13 -0.04 2.02 2.32 1xn8A3 PRO 54 HG2 -0.04 -0.07 0.02 -0.04 2.03 1.91 1xn8A3 PRO 54 HG3 -0.01 0.18 0.01 -0.04 2.03 2.17 1xn8A3 PRO 54 HD2 -0.32 0.09 0.04 -0.04 3.68 3.45 1xn8A3 PRO 54 HD3 -0.39 0.16 -0.20 -0.04 3.65 3.18 1xn8A3 GLU 55 H -0.01 0.20 0.18 -0.55 8.60 8.43 1xn8A3 GLU 55 HA -0.05 0.15 0.47 -0.75 4.29 4.10 1xn8A3 GLU 55 HB2 -0.02 0.06 0.12 -0.04 2.09 2.21 1xn8A3 GLU 55 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 1xn8A3 GLU 55 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.25 1xn8A3 GLU 55 HG3 -0.05 -0.06 0.05 -0.04 2.34 2.25 1xn8A3 THR 56 H 0.01 0.08 -0.09 -0.55 8.28 7.73 1xn8A3 THR 56 HA -0.01 0.11 0.41 -0.75 4.39 4.14 1xn8A3 THR 56 HB 0.03 0.03 0.11 -0.04 4.32 4.45 1xn8A3 THR 56 HG23 0.12 0.00 0.01 -0.04 1.22 1.32 1xn8A3 VAL 57 H -0.04 0.11 -0.25 -0.55 8.24 7.51 1xn8A3 VAL 57 HA -0.05 0.07 0.33 -0.75 4.13 3.73 1xn8A3 VAL 57 HB -0.18 0.03 0.05 -0.04 2.12 1.97 1xn8A3 VAL 57 HG13 -0.17 0.01 -0.08 -0.04 0.97 0.69 1xn8A3 VAL 57 HG23 -0.19 0.03 -0.05 -0.04 0.95 0.71 1xn8A3 ARG 58 H -0.10 0.55 -0.19 -0.55 8.46 8.16 1xn8A3 ARG 58 HA -0.11 -0.00 0.30 -0.75 4.34 3.78 1xn8A3 ARG 58 HB2 -0.09 0.28 0.14 -0.04 1.90 2.18 1xn8A3 ARG 58 HB3 -0.11 0.02 -0.07 -0.04 1.80 1.60 1xn8A3 ARG 58 HG2 -0.10 -0.07 0.04 -0.04 1.67 1.50 1xn8A3 ARG 58 HG3 -0.11 -0.01 0.02 -0.04 1.67 1.54 1xn8A3 ARG 58 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.07 1xn8A3 ARG 58 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.05 1xn8A3 LEU 59 H -0.09 0.54 -0.46 -0.55 8.37 7.82 1xn8A3 LEU 59 HA -0.23 0.03 0.51 -0.75 4.35 3.91 1xn8A3 LEU 59 HB2 -0.11 0.04 0.11 -0.04 1.64 1.64 1xn8A3 LEU 59 HB3 -0.06 0.09 0.16 -0.04 1.64 1.78 1xn8A3 LEU 59 HG -0.03 -0.03 -0.11 -0.04 1.64 1.43 1xn8A3 LEU 59 HD13 -0.20 -0.02 0.02 -0.04 0.93 0.70 1xn8A3 LEU 59 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.83 1xn8A3 ALA 60 H -0.05 0.64 -0.01 -0.55 8.40 8.42 1xn8A3 ALA 60 HA -0.02 -0.03 0.44 -0.75 4.34 3.98 1xn8A3 ALA 60 HB3 -0.02 -0.02 0.15 -0.04 1.41 1.49 1xn8A3 LEU 61 H -0.06 0.94 -0.06 -0.55 8.37 8.65 1xn8A3 LEU 61 HA -0.01 0.03 0.49 -0.75 4.35 4.10 1xn8A3 LEU 61 HB2 -0.06 0.08 0.03 -0.04 1.64 1.64 1xn8A3 LEU 61 HB3 -0.06 0.04 -0.00 -0.04 1.64 1.58 1xn8A3 LEU 61 HG -0.02 -0.06 -0.02 -0.04 1.64 1.50 1xn8A3 LEU 61 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1xn8A3 LEU 61 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1xn8A3 LEU 62 H -0.09 0.58 -0.18 -0.55 8.37 8.13 1xn8A3 LEU 62 HA -0.02 -0.03 0.40 -0.75 4.35 3.94 1xn8A3 LEU 62 HB2 -0.27 0.05 0.29 -0.04 1.64 1.67 1xn8A3 LEU 62 HB3 -0.36 -0.04 0.01 -0.04 1.64 1.21 1xn8A3 LEU 62 HG -0.13 0.06 0.08 -0.04 1.64 1.61 1xn8A3 LEU 62 HD13 -0.34 -0.04 -0.13 -0.04 0.93 0.37 1xn8A3 LEU 62 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.71 1xn8A3 LYS 63 H -0.01 0.66 -0.28 -0.55 8.42 8.23 1xn8A3 LYS 63 HA 0.16 0.03 0.44 -0.75 4.32 4.20 1xn8A3 LYS 63 HB2 0.02 0.15 0.14 -0.04 1.87 2.14 1xn8A3 LYS 63 HB3 0.05 -0.08 -0.06 -0.04 1.79 1.66 1xn8A3 LYS 63 HG2 0.16 -0.04 -0.00 -0.04 1.46 1.54 1xn8A3 LYS 63 HG3 0.08 0.07 -0.00 -0.04 1.46 1.57 1xn8A3 LYS 63 HD2 0.04 0.01 -0.11 -0.04 1.69 1.58 1xn8A3 LYS 63 HD3 0.07 -0.06 -0.04 -0.04 1.68 1.61 1xn8A3 LYS 63 HE2 0.14 0.01 -0.03 -0.04 2.99 3.06 1xn8A3 LYS 63 HE3 0.05 -0.00 -0.05 -0.04 2.99 2.94 1xn8A3 LEU 64 H 0.03 0.60 -0.04 -0.55 8.37 8.41 1xn8A3 LEU 64 HA 0.03 0.02 0.43 -0.75 4.35 4.08 1xn8A3 LEU 64 HB2 0.02 0.19 0.28 -0.04 1.64 2.09 1xn8A3 LEU 64 HB3 0.08 -0.03 0.06 -0.04 1.64 1.71 1xn8A3 LEU 64 HG -0.10 -0.04 0.08 -0.04 1.64 1.54 1xn8A3 LEU 64 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1xn8A3 LEU 64 HD23 0.07 -0.01 0.06 -0.04 0.89 0.97 1xn8A3 SER 65 H 0.08 1.12 0.02 -0.55 8.46 9.13 1xn8A3 SER 65 HA 0.12 0.02 0.38 -0.75 4.49 4.26 1xn8A3 SER 65 HB2 0.03 0.14 0.11 -0.04 3.95 4.19 1xn8A3 SER 65 HB3 0.06 0.01 0.07 -0.04 3.93 4.03 1xn8A3 GLN 66 H 0.13 0.73 -0.13 -0.55 8.47 8.66 1xn8A3 GLN 66 HA 0.10 -0.06 0.35 -0.75 4.36 4.00 1xn8A3 GLN 66 HB2 0.22 0.01 0.15 -0.04 2.15 2.49 1xn8A3 GLN 66 HB3 0.21 0.11 0.20 -0.04 2.02 2.50 1xn8A3 GLN 66 HG2 0.22 -0.01 -0.17 -0.04 2.40 2.40 1xn8A3 GLN 66 HG3 0.33 -0.11 0.06 -0.04 2.39 2.62 1xn8A3 GLN 66 HE21 0.25 0.09 -0.05 -0.04 6.97 7.22 1xn8A3 GLN 66 HE22 0.23 -0.03 -0.05 -0.04 7.69 7.81 1xn8A3 PHE 67 H 0.26 0.54 -0.47 -0.55 8.34 8.11 1xn8A3 PHE 67 HA -0.08 -0.02 0.47 -0.75 4.62 4.23 1xn8A3 PHE 67 HB2 -0.03 -0.07 0.07 -0.04 3.15 3.08 1xn8A3 PHE 67 HB3 0.01 0.14 0.31 -0.04 3.06 3.47 1xn8A3 PHE 67 HD2 -0.22 0.02 -0.12 -0.04 7.28 6.92 1xn8A3 PHE 67 HE2 -0.63 0.07 -0.32 -0.04 7.38 6.46 1xn8A3 PHE 67 HZ -0.31 -0.01 -0.15 -0.04 7.32 6.82 1xn8A3 TYR 68 H 0.41 0.73 0.04 -0.55 8.29 8.92 1xn8A3 TYR 68 HA -0.26 0.08 0.43 -0.75 4.56 4.06 1xn8A3 TYR 68 HB2 0.10 0.17 0.24 -0.04 3.06 3.53 1xn8A3 TYR 68 HB3 0.02 -0.03 -0.04 -0.04 2.98 2.88 1xn8A3 TYR 68 HD2 0.11 0.07 -0.03 -0.04 7.15 7.26 1xn8A3 TYR 68 HE2 0.09 -0.03 -0.02 -0.04 6.85 6.85 1xn8A3 ALA 69 H 0.10 0.89 0.10 -0.55 8.40 8.95 1xn8A3 ALA 69 HA 0.01 0.00 0.28 -0.75 4.34 3.88 1xn8A3 ALA 69 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 1xn8A3 LEU 70 H -0.20 0.26 -0.97 -0.55 8.37 6.91 1xn8A3 LEU 70 HA -0.40 -0.09 0.55 -0.75 4.35 3.67 1xn8A3 LEU 70 HB2 -0.88 -0.08 0.13 -0.04 1.64 0.77 1xn8A3 LEU 70 HB3 -0.42 0.26 0.22 -0.04 1.64 1.66 1xn8A3 LEU 70 HG -0.42 0.04 -0.31 -0.04 1.64 0.91 1xn8A3 LEU 70 HD13 -0.95 -0.06 0.04 -0.04 0.93 -0.08 1xn8A3 LEU 70 HD23 -0.27 -0.01 0.02 -0.04 0.89 0.59 1xn8A3 ILE 71 H -0.45 0.52 -0.01 -0.55 8.25 7.75 1xn8A3 ILE 71 HA -0.21 0.03 0.71 -0.75 4.18 3.95 1xn8A3 ILE 71 HB -0.43 0.01 0.17 -0.04 1.89 1.60 1xn8A3 ILE 71 HG12 -1.10 0.24 0.18 -0.04 1.49 0.77 1xn8A3 ILE 71 HG13 -0.85 0.03 0.00 -0.04 1.21 0.35 1xn8A3 ILE 71 HG23 -0.56 0.02 0.00 -0.04 0.93 0.35 1xn8A3 ILE 71 HD13 -2.17 -0.04 -0.01 -0.04 0.88 -1.39 1xn8A3 ASN 72 H -0.13 -0.07 -0.97 -0.55 8.53 6.82 1xn8A3 ASN 72 HA 0.04 0.23 0.93 -0.75 4.76 5.20 1xn8A3 ASN 72 HB2 -0.01 -0.04 -0.03 -0.04 2.88 2.76 1xn8A3 ASN 72 HB3 0.02 -0.07 -0.16 -0.04 2.79 2.54 1xn8A3 ASN 72 HD21 0.07 -0.07 -0.22 -0.04 7.03 6.77 1xn8A3 ASN 72 HD22 0.17 -0.05 -0.14 -0.04 7.74 7.68 1xn8A3 GLY 73 H -0.06 0.26 0.02 -0.55 8.43 8.10 1xn8A3 GLY 73 HA2 -0.01 0.08 0.49 -0.51 4.01 4.06 1xn8A3 GLY 73 HA3 -0.03 -0.00 0.32 -0.51 4.01 3.78 1xn8A3 ASP 74 H -0.07 0.23 0.06 -0.55 8.40 8.07 1xn8A3 ASP 74 HA -0.02 -0.05 0.35 -0.75 4.63 4.15 1xn8A3 ASP 74 HB2 -0.08 0.24 0.26 -0.04 2.71 3.08 1xn8A3 ASP 74 HB3 -0.03 -0.03 0.14 -0.04 2.70 2.73 1xn8A3 GLU 75 H -0.00 0.07 0.17 -0.55 8.60 8.30 1xn8A3 GLU 75 HA 0.01 0.26 0.72 -0.75 4.29 4.52 1xn8A3 GLU 75 HB2 0.00 0.02 0.20 -0.04 2.09 2.27 1xn8A3 GLU 75 HB3 0.00 -0.06 0.27 -0.04 1.99 2.16 1xn8A3 GLU 75 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1xn8A3 GLU 75 HG3 0.00 0.13 0.01 -0.04 2.34 2.44 1xn8A3 SER 76 H 0.02 0.36 -0.22 -0.55 8.46 8.07 1xn8A3 SER 76 HA 0.02 0.09 0.43 -0.75 4.49 4.27 1xn8A3 SER 76 HB2 0.01 -0.11 -0.36 -0.04 3.95 3.45 1xn8A3 SER 76 HB3 0.01 -0.03 -0.12 -0.04 3.93 3.74 1xn8A3 ILE 77 H 0.02 0.03 0.03 -0.55 8.25 7.77 1xn8A3 ILE 77 HA 0.02 0.06 0.52 -0.75 4.18 4.03 1xn8A3 ILE 77 HB 0.04 0.09 0.15 -0.04 1.89 2.14 1xn8A3 ILE 77 HG12 0.00 -0.03 0.14 -0.04 1.49 1.56 1xn8A3 ILE 77 HG13 -0.00 -0.15 0.10 -0.04 1.21 1.12 1xn8A3 ILE 77 HG23 0.11 0.00 -0.07 -0.04 0.93 0.92 1xn8A3 ILE 77 HD13 -0.06 -0.00 0.04 -0.04 0.88 0.81 1xn8A3 ILE 78 H 0.01 0.05 0.33 -0.55 8.25 8.09 1xn8A3 ILE 78 HA -0.01 0.07 0.42 -0.75 4.18 3.91 1xn8A3 ILE 78 HB -0.04 -0.12 0.21 -0.04 1.89 1.90 1xn8A3 ILE 78 HG12 -0.02 0.01 0.08 -0.04 1.49 1.53 1xn8A3 ILE 78 HG13 -0.00 0.06 0.18 -0.04 1.21 1.40 1xn8A3 ILE 78 HG23 -0.09 0.01 0.09 -0.04 0.93 0.90 1xn8A3 ILE 78 HD13 -0.02 -0.00 0.04 -0.04 0.88 0.86 1xn8A3 LYS 79 H -0.12 0.00 0.09 -0.55 8.42 7.84 1xn8A3 LYS 79 HA -0.26 -0.08 0.33 -0.75 4.32 3.55 1xn8A3 LYS 79 HB2 -0.61 0.06 -0.71 -0.04 1.87 0.58 1xn8A3 LYS 79 HB3 -2.15 0.09 -0.01 -0.04 1.79 -0.32 1xn8A3 LYS 79 HG2 -0.32 -0.01 -0.06 -0.04 1.46 1.04 1xn8A3 LYS 79 HG3 -0.47 -0.23 -0.29 -0.04 1.46 0.42 1xn8A3 LYS 79 HD2 -0.70 0.05 -0.09 -0.04 1.69 0.91 1xn8A3 LYS 79 HD3 -0.33 -0.11 0.00 -0.04 1.68 1.20 1xn8A3 LYS 79 HE2 -0.15 -0.02 -0.15 -0.04 2.99 2.62 1xn8A3 LYS 79 HE3 -0.05 0.14 -0.26 -0.04 2.99 2.79 1xn8A3 GLY 80 H -0.11 0.08 -0.02 -0.55 8.43 7.84 1xn8A3 GLY 80 HA2 0.14 0.01 0.31 -0.51 4.01 3.96 1xn8A3 GLY 80 HA3 0.13 0.31 0.89 -0.51 4.01 4.83 1xn8A3 TYR 81 H 0.17 0.22 -0.08 -0.55 8.29 8.04 1xn8A3 TYR 81 HA 0.00 0.07 0.28 -0.75 4.56 4.15 1xn8A3 TYR 81 HB2 -0.02 -0.08 -0.48 -0.04 3.06 2.44 1xn8A3 TYR 81 HB3 -0.00 -0.06 0.13 -0.04 2.98 3.01 1xn8A3 TYR 81 HD2 -0.01 0.02 -0.00 -0.04 7.15 7.11 1xn8A3 TYR 81 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 1xn8A3 THR 82 H -0.14 0.08 0.12 -0.55 8.28 7.79 1xn8A3 THR 82 HA -0.01 0.24 0.72 -0.75 4.39 4.59 1xn8A3 THR 82 HB -0.06 -0.02 0.09 -0.04 4.32 4.28 1xn8A3 THR 82 HG23 -0.04 0.01 0.07 -0.04 1.22 1.22 1xn8A3 THR 83 H 0.16 0.17 -0.38 -0.55 8.28 7.68 1xn8A3 THR 83 HA 0.07 0.07 0.60 -0.75 4.39 4.39 1xn8A3 THR 83 HB 0.06 0.03 0.06 -0.04 4.32 4.43 1xn8A3 THR 83 HG23 0.12 -0.04 -0.04 -0.04 1.22 1.22 1xn8A3 GLU 84 H 0.05 0.07 0.12 -0.55 8.60 8.29 1xn8A3 GLU 84 HA 0.05 0.16 0.69 -0.75 4.29 4.43 1xn8A3 GLU 84 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 1xn8A3 GLU 84 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 1xn8A3 GLU 84 HG2 0.03 0.06 -0.12 -0.04 2.34 2.27 1xn8A3 GLU 84 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1xn8A3 LYS 85 H 0.06 0.11 0.12 -0.55 8.42 8.15 1xn8A3 LYS 85 HA 0.13 0.01 0.35 -0.75 4.32 4.05 1xn8A3 LYS 85 HB2 0.04 0.01 0.12 -0.04 1.87 2.00 1xn8A3 LYS 85 HB3 0.08 -0.02 0.03 -0.04 1.79 1.83 1xn8A3 LYS 85 HG2 0.06 0.02 0.11 -0.04 1.46 1.61 1xn8A3 LYS 85 HG3 0.00 0.01 0.05 -0.04 1.46 1.49 1xn8A3 LYS 85 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1xn8A3 LYS 85 HD3 0.22 -0.06 0.04 -0.04 1.68 1.85 1xn8A3 LYS 85 HE2 0.29 0.02 -0.03 -0.04 2.99 3.23 1xn8A3 LYS 85 HE3 0.13 0.03 -0.01 -0.04 2.99 3.10 1xn8A3 ILE 86 H 0.12 0.10 0.19 -0.55 8.25 8.11 1xn8A3 ILE 86 HA 0.05 0.24 0.92 -0.75 4.18 4.64 1xn8A3 ILE 86 HB 0.05 -0.02 0.03 -0.04 1.89 1.90 1xn8A3 ILE 86 HG12 0.04 0.10 -0.12 -0.04 1.49 1.47 1xn8A3 ILE 86 HG13 0.06 0.07 -0.04 -0.04 1.21 1.26 1xn8A3 ILE 86 HG23 0.01 -0.02 0.12 -0.04 0.93 1.00 1xn8A3 ILE 86 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.78 1xn8A3 GLY 87 H 0.16 0.01 -0.01 -0.55 8.43 8.04 1xn8A3 GLY 87 HA2 0.19 0.01 0.33 -0.51 4.01 4.03 1xn8A3 GLY 87 HA3 0.11 0.13 0.47 -0.51 4.01 4.21 1xn8A3 ASP 88 H 0.07 0.49 -0.38 -0.55 8.40 8.02 1xn8A3 ASP 88 HA 0.02 0.02 0.29 -0.75 4.63 4.21 1xn8A3 ASP 88 HB2 -0.02 -0.05 -0.16 -0.04 2.71 2.44 1xn8A3 ASP 88 HB3 -0.12 -0.00 0.01 -0.04 2.70 2.55 1xn8A3 TYR 89 H -0.46 0.17 0.15 -0.55 8.29 7.59 1xn8A3 TYR 89 HA 0.28 0.16 0.91 -0.75 4.56 5.16 1xn8A3 TYR 89 HB2 0.23 0.08 0.06 -0.04 3.06 3.39 1xn8A3 TYR 89 HB3 0.13 0.12 -0.01 -0.04 2.98 3.19 1xn8A3 TYR 89 HD2 0.06 0.11 -0.00 -0.04 7.15 7.28 1xn8A3 TYR 89 HE2 0.01 0.04 0.06 -0.04 6.85 6.91 1xn8A3 SER 90 H 0.05 0.19 -0.05 -0.55 8.46 8.10 1xn8A3 SER 90 HA 0.08 0.18 0.55 -0.75 4.49 4.55 1xn8A3 SER 90 HB2 -0.12 -0.05 -0.19 -0.04 3.95 3.55 1xn8A3 SER 90 HB3 -0.10 -0.02 0.14 -0.04 3.93 3.90 1xn8A3 TYR 91 H 0.43 0.20 -0.05 -0.55 8.29 8.32 1xn8A3 TYR 91 HA -0.01 0.22 0.57 -0.75 4.56 4.59 1xn8A3 TYR 91 HB2 -0.05 0.04 0.11 -0.04 3.06 3.12 1xn8A3 TYR 91 HB3 -0.08 0.04 -0.02 -0.04 2.98 2.88 1xn8A3 TYR 91 HD2 0.00 0.01 0.06 -0.04 7.15 7.19 1xn8A3 TYR 91 HE2 0.02 0.14 -0.02 -0.04 6.85 6.95 1xn8A3 THR 92 H 0.03 0.14 0.19 -0.55 8.28 8.09 1xn8A3 THR 92 HA 0.05 0.27 0.86 -0.75 4.39 4.82 1xn8A3 THR 92 HB 0.01 -0.09 0.16 -0.04 4.32 4.36 1xn8A3 THR 92 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1xn8A3 LEU 93 H 0.03 0.60 0.32 -0.55 8.37 8.78 1xn8A3 LEU 93 HA 0.01 0.21 0.78 -0.75 4.35 4.60 1xn8A3 LEU 93 HB2 0.02 -0.16 0.16 -0.04 1.64 1.61 1xn8A3 LEU 93 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 1xn8A3 LEU 93 HG 0.02 0.09 0.02 -0.04 1.64 1.73 1xn8A3 LEU 93 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1xn8A3 LEU 93 HD23 -0.04 0.03 -0.16 -0.04 0.89 0.68 1xn8A3 GLY 94 H 0.01 0.21 0.18 -0.55 8.43 8.28 1xn8A3 GLY 94 HA2 0.01 0.14 0.37 -0.51 4.01 4.02 1xn8A3 GLY 94 HA3 0.01 0.07 0.34 -0.51 4.01 3.93 1xn8A3 ASP 95 H 0.02 -0.06 -0.60 -0.55 8.40 7.21 1xn8A3 ASP 95 HA 0.01 0.24 0.68 -0.75 4.63 4.80 1xn8A3 ASP 95 HB2 0.02 -0.07 0.03 -0.04 2.71 2.65 1xn8A3 ASP 95 HB3 0.02 0.00 0.00 -0.04 2.70 2.69 1xn8A3 GLY 96 H 0.02 0.60 -0.36 -0.55 8.43 8.14 1xn8A3 GLY 96 HA2 0.02 0.06 0.27 -0.51 4.01 3.84 1xn8A3 GLY 96 HA3 0.01 0.06 0.36 -0.51 4.01 3.94 1xn8A3 SER 97 H 0.02 -0.08 -0.21 -0.55 8.46 7.65 1xn8A3 SER 97 HA 0.03 0.26 0.84 -0.75 4.49 4.87 1xn8A3 SER 97 HB2 0.03 -0.10 -0.00 -0.04 3.95 3.84 1xn8A3 SER 97 HB3 0.04 0.05 -0.02 -0.04 3.93 3.95 1xn8A3 SER 98 H 0.05 0.19 0.06 -0.55 8.46 8.21 1xn8A3 SER 98 HA 0.08 0.37 0.76 -0.75 4.49 4.95 1xn8A3 SER 98 HB2 0.09 -0.04 0.18 -0.04 3.95 4.14 1xn8A3 SER 98 HB3 0.11 0.04 0.01 -0.04 3.93 4.05 1xn8A3 LEU 99 H 0.07 0.27 -0.23 -0.55 8.37 7.92 1xn8A3 LEU 99 HA 0.09 -0.05 0.30 -0.75 4.35 3.93 1xn8A3 LEU 99 HB2 0.01 -0.09 0.04 -0.04 1.64 1.56 1xn8A3 LEU 99 HB3 -0.03 0.04 0.10 -0.04 1.64 1.70 1xn8A3 LEU 99 HG 0.24 0.18 -0.21 -0.04 1.64 1.81 1xn8A3 LEU 99 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 1xn8A3 LEU 99 HD23 -0.75 -0.01 -0.03 -0.04 0.89 0.05 1xn8A3 GLN 100 H 0.08 0.01 0.28 -0.55 8.47 8.30 1xn8A3 GLN 100 HA 0.10 0.11 0.67 -0.75 4.36 4.48 1xn8A3 GLN 100 HB2 -0.43 -0.11 0.18 -0.04 2.15 1.75 1xn8A3 GLN 100 HB3 0.12 0.09 0.14 -0.04 2.02 2.33 1xn8A3 GLN 100 HG2 0.01 -0.05 0.08 -0.04 2.40 2.41 1xn8A3 GLN 100 HG3 -0.08 0.10 -0.13 -0.04 2.39 2.24 1xn8A3 GLN 100 HE21 0.07 0.02 0.04 -0.04 6.97 7.06 1xn8A3 GLN 100 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1xn8A3 LYS 101 H -0.98 0.06 0.13 -0.55 8.42 7.08 1xn8A3 LYS 101 HA -0.92 0.08 0.34 -0.75 4.32 3.07 1xn8A3 LYS 101 HB2 -0.71 -0.04 0.16 -0.04 1.87 1.24 1xn8A3 LYS 101 HB3 -0.35 0.01 -0.01 -0.04 1.79 1.40 1xn8A3 LYS 101 HG2 -0.22 -0.03 0.04 -0.04 1.46 1.21 1xn8A3 LYS 101 HG3 -0.52 0.03 0.11 -0.04 1.46 1.03 1xn8A3 LYS 101 HD2 -0.19 0.02 0.02 -0.04 1.69 1.50 1xn8A3 LYS 101 HD3 -0.17 -0.04 0.03 -0.04 1.68 1.47 1xn8A3 LYS 101 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1xn8A3 LYS 101 HE3 0.16 0.13 0.01 -0.04 2.99 3.25 1xn8A3 PRO 102 HA -0.09 0.15 0.53 -0.51 4.44 4.52 1xn8A3 PRO 102 HB2 -0.05 -0.02 -0.13 -0.04 2.28 2.04 1xn8A3 PRO 102 HB3 -0.02 0.09 0.01 -0.04 2.02 2.05 1xn8A3 PRO 102 HG2 -0.17 -0.01 -0.03 -0.04 2.03 1.77 1xn8A3 PRO 102 HG3 -0.27 0.13 -0.14 -0.04 2.03 1.71 1xn8A3 PRO 102 HD2 -0.47 0.05 0.20 -0.04 3.68 3.41 1xn8A3 PRO 102 HD3 -1.42 0.19 0.16 -0.04 3.65 2.54 1xn8A3 ASP 103 H -0.02 0.19 0.10 -0.55 8.40 8.12 1xn8A3 ASP 103 HA 0.00 0.09 0.51 -0.75 4.63 4.48 1xn8A3 ASP 103 HB2 0.01 0.07 0.17 -0.04 2.71 2.91 1xn8A3 ASP 103 HB3 0.02 0.02 0.26 -0.04 2.70 2.96 1xn8A3 VAL 104 H 0.00 0.60 0.20 -0.55 8.24 8.50 1xn8A3 VAL 104 HA 0.01 0.19 0.90 -0.75 4.13 4.48 1xn8A3 VAL 104 HB -0.00 -0.09 0.19 -0.04 2.12 2.17 1xn8A3 VAL 104 HG13 -0.02 0.03 -0.26 -0.04 0.97 0.68 1xn8A3 VAL 104 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 1xn8A3 TYR 105 H 0.14 0.15 0.11 -0.55 8.29 8.13 1xn8A3 TYR 105 HA -0.01 0.15 0.41 -0.75 4.56 4.36 1xn8A3 TYR 105 HB2 -0.03 0.09 0.11 -0.04 3.06 3.20 1xn8A3 TYR 105 HB3 -0.02 -0.07 0.12 -0.04 2.98 2.97 1xn8A3 TYR 105 HD2 -0.00 -0.02 -0.02 -0.04 7.15 7.07 1xn8A3 TYR 105 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 1xn8A3 ALA 106 H -0.01 0.11 -0.21 -0.55 8.40 7.74 1xn8A3 ALA 106 HA -0.39 0.16 0.40 -0.75 4.34 3.76 1xn8A3 ALA 106 HB3 -0.08 0.03 -0.01 -0.04 1.41 1.31 1xn8A3 LEU 107 H -0.03 0.02 -0.65 -0.55 8.37 7.16 1xn8A3 LEU 107 HA -0.01 0.07 0.41 -0.75 4.35 4.07 1xn8A3 LEU 107 HB2 0.00 0.15 0.19 -0.04 1.64 1.94 1xn8A3 LEU 107 HB3 -0.00 0.04 -0.10 -0.04 1.64 1.54 1xn8A3 LEU 107 HG -0.00 -0.03 0.02 -0.04 1.64 1.58 1xn8A3 LEU 107 HD13 -0.00 0.03 0.03 -0.04 0.93 0.94 1xn8A3 LEU 107 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 1xn8A3 ILE 108 H 0.01 0.63 -0.01 -0.55 8.25 8.33 1xn8A3 ILE 108 HA 0.10 0.03 0.42 -0.75 4.18 3.98 1xn8A3 ILE 108 HB 0.07 0.07 0.00 -0.04 1.89 1.99 1xn8A3 ILE 108 HG12 0.06 0.06 0.17 -0.04 1.49 1.74 1xn8A3 ILE 108 HG13 0.07 0.09 -0.21 -0.04 1.21 1.12 1xn8A3 ILE 108 HG23 0.02 -0.01 -0.00 -0.04 0.93 0.90 1xn8A3 ILE 108 HD13 0.08 0.00 -0.03 -0.04 0.88 0.89 1xn8A3 LYS 109 H -0.10 0.24 -0.57 -0.55 8.42 7.43 1xn8A3 LYS 109 HA -0.08 0.05 0.30 -0.75 4.32 3.84 1xn8A3 LYS 109 HB2 -0.59 0.10 0.09 -0.04 1.87 1.43 1xn8A3 LYS 109 HB3 -0.24 0.13 0.10 -0.04 1.79 1.74 1xn8A3 LYS 109 HG2 -0.12 0.01 0.10 -0.04 1.46 1.42 1xn8A3 LYS 109 HG3 -0.29 -0.04 -0.00 -0.04 1.46 1.09 1xn8A3 LYS 109 HD2 -0.16 -0.01 -0.03 -0.04 1.69 1.44 1xn8A3 LYS 109 HD3 -0.10 0.02 -0.23 -0.04 1.68 1.33 1xn8A3 LYS 109 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 1xn8A3 LYS 109 HE3 -0.10 -0.00 -0.02 -0.04 2.99 2.83 1xn8A3 ASP 110 H 0.03 0.25 -0.91 -0.55 8.40 7.22 1xn8A3 ASP 110 HA -0.11 0.04 0.36 -0.75 4.63 4.17 1xn8A3 ASP 110 HB2 0.19 0.17 0.08 -0.04 2.71 3.11 1xn8A3 ASP 110 HB3 -0.21 -0.07 0.01 -0.04 2.70 2.39 1xn8A3 TYR 111 H 0.19 0.91 -0.36 -0.55 8.29 8.48 1xn8A3 TYR 111 HA 0.10 0.15 0.70 -0.75 4.56 4.75 1xn8A3 TYR 111 HB2 0.12 -0.00 0.06 -0.04 3.06 3.19 1xn8A3 TYR 111 HB3 0.25 0.01 0.16 -0.04 2.98 3.36 1xn8A3 TYR 111 HD2 0.10 0.01 -0.10 -0.04 7.15 7.12 1xn8A3 TYR 111 HE2 0.03 -0.08 -0.03 -0.04 6.85 6.73 1xn8A3 VAL 112 H 0.06 0.32 -0.17 -0.55 8.24 7.90 1xn8A3 VAL 112 HA 0.11 0.11 0.79 -0.75 4.13 4.39 1xn8A3 VAL 112 HB 0.03 0.02 0.11 -0.04 2.12 2.23 1xn8A3 VAL 112 HG13 0.09 0.01 -0.17 -0.04 0.97 0.86 1xn8A3 VAL 112 HG23 0.07 0.04 -0.38 -0.04 0.95 0.65 1xn8A3 LYS 113 H 0.12 0.19 0.17 -0.55 8.42 8.34 1xn8A3 LYS 113 HA 0.10 0.02 0.36 -0.75 4.32 4.04 1xn8A3 LYS 113 HB2 0.12 0.20 0.14 -0.04 1.87 2.28 1xn8A3 LYS 113 HB3 0.07 -0.06 0.15 -0.04 1.79 1.90 1xn8A3 LYS 113 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.39 1xn8A3 LYS 113 HG3 0.05 0.05 0.02 -0.04 1.46 1.54 1xn8A3 LYS 113 HD2 0.08 0.14 0.06 -0.04 1.69 1.92 1xn8A3 LYS 113 HD3 0.04 -0.06 0.03 -0.04 1.68 1.65 1xn8A3 LYS 113 HE2 0.02 -0.08 0.02 -0.04 2.99 2.91 1xn8A3 LYS 113 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1xn8A3 PRO 114 HA 0.03 0.09 0.52 -0.51 4.44 4.57 1xn8A3 PRO 114 HB2 0.00 -0.12 0.08 -0.04 2.28 2.20 1xn8A3 PRO 114 HB3 0.00 0.04 0.13 -0.04 2.02 2.16 1xn8A3 PRO 114 HG2 0.01 -0.04 0.04 -0.04 2.03 2.00 1xn8A3 PRO 114 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1xn8A3 PRO 114 HD2 0.04 0.01 0.15 -0.04 3.68 3.84 1xn8A3 PRO 114 HD3 0.06 0.19 -0.07 -0.04 3.65 3.79 1xn8A3 ALA 115 H 0.01 0.12 0.04 -0.55 8.40 8.03 1xn8A3 ALA 115 HA 0.01 0.23 0.88 -0.75 4.34 4.71 1xn8A3 ALA 115 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1xn8A3 ASP 116 H 0.00 0.35 -0.07 -0.55 8.40 8.14 1xn8A3 ASP 116 HA -0.00 0.18 0.84 -0.75 4.63 4.89 1xn8A3 ASP 116 HB2 -0.00 -0.05 -0.16 -0.04 2.71 2.46 1xn8A3 ASP 116 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 1xn8A3 PRO 117 HA -0.01 0.19 0.49 -0.51 4.44 4.61 1xn8A3 PRO 117 HB2 -0.01 -0.09 0.15 -0.04 2.28 2.30 1xn8A3 PRO 117 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 1xn8A3 PRO 117 HG2 -0.00 0.00 0.04 -0.04 2.03 2.03 1xn8A3 PRO 117 HG3 -0.00 0.09 0.07 -0.04 2.03 2.14 1xn8A3 PRO 117 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 1xn8A3 PRO 117 HD3 -0.00 0.21 0.18 -0.04 3.65 4.00 1xn8A3 ASP 118 H -0.01 0.18 0.09 -0.55 8.40 8.11 1xn8A3 ASP 118 HA -0.01 0.20 0.69 -0.75 4.63 4.75 1xn8A3 ASP 118 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.79 1xn8A3 ASP 118 HB3 -0.01 0.03 0.19 -0.04 2.70 2.87 1xn8A3 LEU 119 H -0.01 0.16 -0.76 -0.55 8.37 7.22 1xn8A3 LEU 119 HA -0.01 0.15 0.56 -0.75 4.35 4.30 1xn8A3 LEU 119 HB2 -0.00 0.02 0.09 -0.04 1.64 1.70 1xn8A3 LEU 119 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 1xn8A3 LEU 119 HG -0.01 0.00 -0.09 -0.04 1.64 1.51 1xn8A3 LEU 119 HD13 -0.01 0.00 -0.31 -0.04 0.93 0.58 1xn8A3 LEU 119 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1xn8A3 GLU 120 H -0.01 0.05 -0.35 -0.55 8.60 7.75 1xn8A3 GLU 120 HA -0.01 0.04 0.27 -0.75 4.29 3.84 1xn8A3 GLU 120 HB2 -0.01 0.08 0.05 -0.04 2.09 2.16 1xn8A3 GLU 120 HB3 -0.01 0.02 -0.16 -0.04 1.99 1.80 1xn8A3 GLU 120 HG2 -0.01 0.02 0.02 -0.04 2.34 2.32 1xn8A3 GLU 120 HG3 -0.01 -0.05 0.11 -0.04 2.34 2.35 1xn8A3 GLY 121 H -0.01 0.10 0.10 -0.55 8.43 8.07 1xn8A3 GLY 121 HA2 -0.01 0.11 0.42 -0.51 4.01 4.03 1xn8A3 GLY 121 HA3 -0.01 -0.02 0.40 -0.51 4.01 3.88 1xn8A3 ILE 122 H -0.01 0.52 0.42 -0.55 8.25 8.64 1xn8A3 ILE 122 HA -0.01 0.05 0.95 -0.75 4.18 4.42 1xn8A3 ILE 122 HB -0.01 0.23 0.02 -0.04 1.89 2.09 1xn8A3 ILE 122 HG12 -0.01 -0.03 -0.09 -0.04 1.49 1.32 1xn8A3 ILE 122 HG13 -0.01 -0.09 -0.87 -0.04 1.21 0.20 1xn8A3 ILE 122 HG23 -0.01 -0.03 -0.01 -0.04 0.93 0.84 1xn8A3 ILE 122 HD13 -0.01 0.05 -0.09 -0.04 0.88 0.79 1xn8A3 GLU 123 H -0.01 0.15 0.16 -0.55 8.60 8.35 1xn8A3 GLU 123 HA -0.00 -0.01 0.34 -0.75 4.29 3.86 1xn8A3 GLU 123 HB2 -0.01 0.07 -0.44 -0.04 2.09 1.68 1xn8A3 GLU 123 HB3 -0.00 0.08 0.19 -0.04 1.99 2.21 1xn8A3 GLU 123 HG2 -0.00 -0.02 0.11 -0.04 2.34 2.38 1xn8A3 GLU 123 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.31 1xn8A3 ALA 124 H -0.00 -0.03 -0.63 -0.55 8.40 7.19 1xn8A3 ALA 124 HA -0.00 0.27 0.73 -0.75 4.34 4.58 1xn8A3 ALA 124 HB3 -0.00 0.05 -0.08 -0.04 1.41 1.33 1xn8A3 LYS 125 H -0.00 0.12 0.02 -0.55 8.42 8.01 1xn8A3 LYS 125 HA -0.00 0.15 0.38 -0.75 4.32 4.09 1xn8A3 LYS 125 HB2 -0.00 0.06 0.12 -0.04 1.87 2.02 1xn8A3 LYS 125 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.81 1xn8A3 LYS 125 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 1xn8A3 LYS 125 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1xn8A3 LYS 125 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1xn8A3 LYS 125 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1xn8A3 LYS 125 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 1xn8A3 LYS 125 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 1xn8A3 VAL 126 H -0.00 -0.00 -0.21 -0.55 8.24 7.48 1xn8A3 VAL 126 HA -0.00 0.10 0.32 -0.75 4.13 3.79 1xn8A3 VAL 126 HB -0.00 -0.10 -0.01 -0.04 2.12 1.97 1xn8A3 VAL 126 HG13 -0.00 0.05 -0.17 -0.04 0.97 0.81 1xn8A3 VAL 126 HG23 -0.00 0.01 0.02 -0.04 0.95 0.93 1xn8A3 ARG 127 H -0.00 0.04 -0.61 -0.55 8.46 7.33 1xn8A3 ARG 127 HA -0.00 0.05 0.22 -0.75 4.34 3.86 1xn8A3 ARG 127 HB2 -0.00 0.11 0.15 -0.04 1.90 2.11 1xn8A3 ARG 127 HB3 -0.00 -0.02 -0.08 -0.04 1.80 1.66 1xn8A3 ARG 127 HG2 -0.00 -0.04 0.09 -0.04 1.67 1.67 1xn8A3 ARG 127 HG3 -0.00 0.13 0.14 -0.04 1.67 1.90 1xn8A3 ARG 127 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.19 1xn8A3 ARG 127 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 1xn8A3 MET 128 H -0.00 0.22 -0.77 -0.55 8.47 7.37 1xn8A3 MET 128 HA -0.00 0.10 0.60 -0.75 4.52 4.47 1xn8A3 MET 128 HB2 -0.00 0.07 0.15 -0.04 2.15 2.33 1xn8A3 MET 128 HB3 -0.00 -0.03 -0.04 -0.04 2.03 1.91 1xn8A3 MET 128 HG2 -0.00 -0.04 -0.02 -0.04 2.63 2.54 1xn8A3 MET 128 HG3 -0.00 0.01 -0.06 -0.04 2.56 2.47 1xn8A3 MET 128 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.97 1xn8A3 ARG 129 H -0.00 0.79 0.22 -0.55 8.46 8.92 1xn8A3 ARG 129 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 1xn8A3 ARG 129 HB2 0.00 0.02 0.05 -0.04 1.90 1.93 1xn8A3 ARG 129 HB3 0.00 -0.01 -0.05 -0.04 1.80 1.70 1xn8A3 ARG 129 HG2 0.00 -0.01 0.06 -0.04 1.67 1.68 1xn8A3 ARG 129 HG3 0.00 -0.06 0.00 -0.04 1.67 1.57 1xn8A3 ARG 129 HD2 0.00 -0.04 0.01 -0.04 3.22 3.16 1xn8A3 ARG 129 HD3 0.00 0.06 0.08 -0.04 3.22 3.32 1xn8A3 SER 130 H -0.00 0.50 -0.85 -0.55 8.46 7.57 1xn8A3 SER 130 HA -0.00 0.16 0.92 -0.75 4.49 4.81 1xn8A3 SER 130 HB2 -0.00 0.07 -0.03 -0.04 3.95 3.94 1xn8A3 SER 130 HB3 -0.00 -0.05 0.12 -0.04 3.93 3.95 1xn8A3 ILE 131 H -0.00 0.29 -0.21 -0.55 8.25 7.79 1xn8A3 ILE 131 HA -0.00 0.21 0.75 -0.75 4.18 4.38 1xn8A3 ILE 131 HB -0.00 0.29 0.04 -0.04 1.89 2.17 1xn8A3 ILE 131 HG12 -0.00 -0.08 0.06 -0.04 1.49 1.43 1xn8A3 ILE 131 HG13 -0.00 -0.04 0.11 -0.04 1.21 1.24 1xn8A3 ILE 131 HG23 -0.00 -0.04 0.09 -0.04 0.93 0.94 1xn8A3 ILE 131 HD13 -0.00 0.05 0.03 -0.04 0.88 0.92