============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 15.840 46.930 -8.488 -99.200 -91.000 PHE 19 1.000 21.834 58.191 -17.340 -99.200 -91.000 HIS 23 0.900 23.699 61.369 -20.547 -99.200 -91.000 TYR 30 0.840 22.859 69.135 -11.408 -99.200 -91.000 PHE 78 1.000 15.106 51.925 -7.676 -99.200 -91.000 HIS 88 0.900 15.821 45.052 -2.610 -99.200 -91.000 HIS 102 0.900 7.774 65.025 0.118 -99.200 -91.000 TRP 119 1.040 13.255 69.087 -16.455 -99.200 -91.000 TRP6 119 1.020 13.733 68.778 -14.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo8C1 MET 1 HA 0.01 -0.11 0.23 -0.75 4.52 3.90 1wo8C1 MET 1 HB2 -0.03 -0.06 0.08 -0.04 2.15 2.10 1wo8C1 MET 1 HB3 -0.01 -0.03 0.07 -0.04 2.03 2.02 1wo8C1 MET 1 HG2 0.03 0.19 -0.02 -0.04 2.63 2.78 1wo8C1 MET 1 HG3 -0.04 -0.07 0.07 -0.04 2.56 2.48 1wo8C1 MET 1 HE3 -0.57 0.01 0.06 -0.04 2.10 1.56 1wo8C1 LYS 2 H 0.06 0.02 0.08 -0.55 8.42 8.03 1wo8C1 LYS 2 HA 0.05 0.14 0.45 -0.75 4.32 4.19 1wo8C1 LYS 2 HB2 0.09 -0.04 0.01 -0.04 1.87 1.89 1wo8C1 LYS 2 HB3 0.07 -0.12 -0.24 -0.04 1.79 1.45 1wo8C1 LYS 2 HG2 0.04 0.08 -0.11 -0.04 1.46 1.43 1wo8C1 LYS 2 HG3 0.05 -0.06 0.00 -0.04 1.46 1.41 1wo8C1 LYS 2 HD2 0.08 -0.06 -0.08 -0.04 1.69 1.59 1wo8C1 LYS 2 HD3 0.06 0.04 -0.41 -0.04 1.68 1.33 1wo8C1 LYS 2 HE2 0.04 0.36 0.04 -0.04 2.99 3.39 1wo8C1 LYS 2 HE3 0.04 -0.09 0.01 -0.04 2.99 2.91 1wo8C1 ALA 3 H 0.05 0.48 0.36 -0.55 8.40 8.74 1wo8C1 ALA 3 HA 0.10 0.34 0.86 -0.75 4.34 4.88 1wo8C1 ALA 3 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.36 1wo8C1 LEU 4 H 0.06 0.71 0.34 -0.55 8.37 8.94 1wo8C1 LEU 4 HA 0.01 0.11 0.91 -0.75 4.35 4.62 1wo8C1 LEU 4 HB2 0.02 0.02 0.14 -0.04 1.64 1.77 1wo8C1 LEU 4 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1wo8C1 LEU 4 HG -0.12 0.10 -0.10 -0.04 1.64 1.48 1wo8C1 LEU 4 HD13 -0.34 0.01 -0.09 -0.04 0.93 0.47 1wo8C1 LEU 4 HD23 -0.20 -0.01 -0.10 -0.04 0.89 0.54 1wo8C1 ALA 5 H 0.01 0.63 0.34 -0.55 8.40 8.83 1wo8C1 ALA 5 HA -0.01 0.30 0.92 -0.75 4.34 4.80 1wo8C1 ALA 5 HB3 -0.02 -0.04 0.01 -0.04 1.41 1.32 1wo8C1 LEU 6 H -0.04 0.78 0.46 -0.55 8.37 9.03 1wo8C1 LEU 6 HA -0.05 0.24 1.00 -0.75 4.35 4.79 1wo8C1 LEU 6 HB2 -0.00 -0.03 0.07 -0.04 1.64 1.63 1wo8C1 LEU 6 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.51 1wo8C1 LEU 6 HG 0.03 0.08 -0.39 -0.04 1.64 1.32 1wo8C1 LEU 6 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 1wo8C1 LEU 6 HD23 0.08 0.02 -0.10 -0.04 0.89 0.85 1wo8C1 ILE 7 H -0.13 0.83 0.37 -0.55 8.25 8.78 1wo8C1 ILE 7 HA -0.20 0.01 0.89 -0.75 4.18 4.12 1wo8C1 ILE 7 HB -1.05 0.03 0.01 -0.04 1.89 0.84 1wo8C1 ILE 7 HG12 -0.28 -0.07 -0.16 -0.04 1.49 0.94 1wo8C1 ILE 7 HG13 -0.26 0.04 -0.58 -0.04 1.21 0.37 1wo8C1 ILE 7 HG23 -0.71 -0.04 -0.13 -0.04 0.93 0.01 1wo8C1 ILE 7 HD13 -0.43 0.00 -0.16 -0.04 0.88 0.25 1wo8C1 ALA 8 H -0.09 0.14 0.10 -0.55 8.40 8.01 1wo8C1 ALA 8 HA 0.03 0.28 0.82 -0.75 4.34 4.72 1wo8C1 ALA 8 HB3 0.02 0.02 -0.17 -0.04 1.41 1.23 1wo8C1 HIS 9 H 0.07 0.58 0.16 -0.55 8.41 8.69 1wo8C1 HIS 9 HA 0.13 0.05 0.67 -0.75 4.63 4.73 1wo8C1 HIS 9 HB2 0.09 0.10 0.12 -0.04 3.26 3.53 1wo8C1 HIS 9 HB3 0.08 -0.05 0.10 -0.04 3.20 3.29 1wo8C1 HIS 9 HD2 0.28 -0.03 -0.02 -0.04 6.97 7.15 1wo8C1 HIS 9 HE1 -0.08 0.10 -0.01 -0.04 7.75 7.72 1wo8C1 ASP 10 H 0.14 0.15 0.16 -0.55 8.40 8.31 1wo8C1 ASP 10 HA 0.07 0.08 0.30 -0.75 4.63 4.34 1wo8C1 ASP 10 HB2 0.05 -0.02 0.15 -0.04 2.71 2.84 1wo8C1 ASP 10 HB3 0.04 0.10 0.03 -0.04 2.70 2.83 1wo8C1 ALA 11 H 0.08 0.06 -0.20 -0.55 8.40 7.79 1wo8C1 ALA 11 HA 0.04 0.12 0.39 -0.75 4.34 4.13 1wo8C1 ALA 11 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1wo8C1 LYS 12 H 0.09 0.48 -0.55 -0.55 8.42 7.89 1wo8C1 LYS 12 HA 0.04 0.18 0.88 -0.75 4.32 4.66 1wo8C1 LYS 12 HB2 0.07 0.10 -0.01 -0.04 1.87 1.99 1wo8C1 LYS 12 HB3 0.03 -0.07 0.09 -0.04 1.79 1.79 1wo8C1 LYS 12 HG2 0.08 -0.18 -0.37 -0.04 1.46 0.95 1wo8C1 LYS 12 HG3 0.04 0.14 -0.46 -0.04 1.46 1.14 1wo8C1 LYS 12 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 1wo8C1 LYS 12 HD3 0.03 0.10 -0.17 -0.04 1.68 1.60 1wo8C1 LYS 12 HE2 0.03 -0.11 -0.05 -0.04 2.99 2.82 1wo8C1 LYS 12 HE3 0.01 0.24 0.07 -0.04 2.99 3.28 1wo8C1 LYS 13 H 0.05 0.51 -0.15 -0.55 8.42 8.28 1wo8C1 LYS 13 HA 0.04 0.03 0.40 -0.75 4.32 4.04 1wo8C1 LYS 13 HB2 0.04 0.14 0.12 -0.04 1.87 2.13 1wo8C1 LYS 13 HB3 0.03 0.02 -0.04 -0.04 1.79 1.76 1wo8C1 LYS 13 HG2 0.04 -0.06 -0.06 -0.04 1.46 1.34 1wo8C1 LYS 13 HG3 0.06 0.11 -0.30 -0.04 1.46 1.29 1wo8C1 LYS 13 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.69 1wo8C1 LYS 13 HD3 0.03 0.05 -0.07 -0.04 1.68 1.65 1wo8C1 LYS 13 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1wo8C1 LYS 13 HE3 0.02 -0.09 -0.13 -0.04 2.99 2.75 1wo8C1 ASP 14 H 0.04 0.21 -0.16 -0.55 8.40 7.94 1wo8C1 ASP 14 HA 0.03 0.12 0.40 -0.75 4.63 4.43 1wo8C1 ASP 14 HB2 0.03 0.01 0.05 -0.04 2.71 2.75 1wo8C1 ASP 14 HB3 0.03 0.06 -0.04 -0.04 2.70 2.70 1wo8C1 GLU 15 H 0.04 0.09 -0.37 -0.55 8.60 7.81 1wo8C1 GLU 15 HA 0.06 0.08 0.39 -0.75 4.29 4.05 1wo8C1 GLU 15 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1wo8C1 GLU 15 HB3 0.03 0.18 0.12 -0.04 1.99 2.27 1wo8C1 GLU 15 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 1wo8C1 GLU 15 HG3 0.05 0.02 0.04 -0.04 2.34 2.40 1wo8C1 MET 16 H 0.04 0.42 -0.22 -0.55 8.47 8.17 1wo8C1 MET 16 HA 0.07 0.02 0.38 -0.75 4.52 4.24 1wo8C1 MET 16 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 1wo8C1 MET 16 HB3 0.04 0.10 0.12 -0.04 2.03 2.25 1wo8C1 MET 16 HG2 0.02 -0.08 -0.17 -0.04 2.63 2.35 1wo8C1 MET 16 HG3 0.07 0.06 -0.34 -0.04 2.56 2.32 1wo8C1 MET 16 HE3 -0.06 -0.02 -0.17 -0.04 2.10 1.80 1wo8C1 VAL 17 H 0.06 0.51 -0.17 -0.55 8.24 8.09 1wo8C1 VAL 17 HA 0.07 0.05 0.36 -0.75 4.13 3.85 1wo8C1 VAL 17 HB 0.04 0.06 0.13 -0.04 2.12 2.32 1wo8C1 VAL 17 HG13 0.03 0.01 -0.15 -0.04 0.97 0.81 1wo8C1 VAL 17 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 1wo8C1 ALA 18 H 0.07 0.48 -0.17 -0.55 8.40 8.24 1wo8C1 ALA 18 HA 0.03 0.06 0.39 -0.75 4.34 4.07 1wo8C1 ALA 18 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1wo8C1 PHE 19 H 0.23 0.41 -0.31 -0.55 8.34 8.11 1wo8C1 PHE 19 HA 0.05 0.00 0.39 -0.75 4.62 4.31 1wo8C1 PHE 19 HB2 0.06 -0.02 0.09 -0.04 3.15 3.25 1wo8C1 PHE 19 HB3 0.06 0.16 0.17 -0.04 3.06 3.41 1wo8C1 PHE 19 HD2 0.11 0.02 -0.12 -0.04 7.28 7.24 1wo8C1 PHE 19 HE2 0.02 0.01 -0.23 -0.04 7.38 7.14 1wo8C1 PHE 19 HZ -0.09 0.07 -0.10 -0.04 7.32 7.16 1wo8C1 CYS 20 H 0.22 0.56 -0.12 -0.55 8.50 8.61 1wo8C1 CYS 20 HA -0.01 0.02 0.30 -0.75 4.58 4.14 1wo8C1 CYS 20 HB2 0.08 0.09 0.08 -0.04 2.97 3.18 1wo8C1 CYS 20 HB3 0.06 0.00 -0.05 -0.04 2.97 2.94 1wo8C1 LEU 21 H 0.00 0.45 -0.30 -0.55 8.37 7.97 1wo8C1 LEU 21 HA -0.03 0.06 0.43 -0.75 4.35 4.05 1wo8C1 LEU 21 HB2 -0.02 0.07 0.15 -0.04 1.64 1.80 1wo8C1 LEU 21 HB3 -0.03 -0.04 -0.00 -0.04 1.64 1.52 1wo8C1 LEU 21 HG 0.01 0.05 -0.03 -0.04 1.64 1.63 1wo8C1 LEU 21 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 1wo8C1 LEU 21 HD23 -0.01 0.07 0.02 -0.04 0.89 0.93 1wo8C1 ARG 22 H -0.17 0.45 -0.19 -0.55 8.46 8.00 1wo8C1 ARG 22 HA -0.20 0.04 0.48 -0.75 4.34 3.90 1wo8C1 ARG 22 HB2 -0.56 0.11 0.16 -0.04 1.90 1.57 1wo8C1 ARG 22 HB3 -0.57 -0.07 0.03 -0.04 1.80 1.15 1wo8C1 ARG 22 HG2 -0.13 -0.04 0.04 -0.04 1.67 1.49 1wo8C1 ARG 22 HG3 -0.11 0.26 0.08 -0.04 1.67 1.85 1wo8C1 ARG 22 HD2 -0.14 -0.02 0.00 -0.04 3.22 3.03 1wo8C1 ARG 22 HD3 -0.05 -0.05 -0.02 -0.04 3.22 3.05 1wo8C1 HIS 23 H -0.31 0.43 -0.26 -0.55 8.41 7.72 1wo8C1 HIS 23 HA -0.12 0.16 0.86 -0.75 4.63 4.78 1wo8C1 HIS 23 HB2 -0.44 0.06 0.05 -0.04 3.26 2.89 1wo8C1 HIS 23 HB3 -0.19 -0.07 0.15 -0.04 3.20 3.05 1wo8C1 HIS 23 HD2 -1.74 0.04 -0.04 -0.04 6.97 5.19 1wo8C1 HIS 23 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.58 1wo8C1 LYS 24 H -0.07 0.34 -0.43 -0.55 8.42 7.71 1wo8C1 LYS 24 HA 0.00 0.05 0.38 -0.75 4.32 4.00 1wo8C1 LYS 24 HB2 -0.02 0.13 0.19 -0.04 1.87 2.12 1wo8C1 LYS 24 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.79 1wo8C1 LYS 24 HG2 0.00 -0.04 -0.23 -0.04 1.46 1.15 1wo8C1 LYS 24 HG3 0.01 -0.04 0.00 -0.04 1.46 1.38 1wo8C1 LYS 24 HD2 -0.01 0.03 0.08 -0.04 1.69 1.75 1wo8C1 LYS 24 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1wo8C1 LYS 24 HE2 -0.00 -0.07 -0.03 -0.04 2.99 2.84 1wo8C1 LYS 24 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1wo8C1 ASP 25 H -0.00 0.14 -0.17 -0.55 8.40 7.82 1wo8C1 ASP 25 HA 0.01 0.08 0.37 -0.75 4.63 4.34 1wo8C1 ASP 25 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 1wo8C1 ASP 25 HB3 0.01 0.04 0.00 -0.04 2.70 2.71 1wo8C1 VAL 26 H 0.04 0.11 -0.27 -0.55 8.24 7.58 1wo8C1 VAL 26 HA 0.08 0.12 0.49 -0.75 4.13 4.07 1wo8C1 VAL 26 HB 0.04 0.04 0.11 -0.04 2.12 2.27 1wo8C1 VAL 26 HG13 0.05 0.03 -0.12 -0.04 0.97 0.89 1wo8C1 VAL 26 HG23 0.05 -0.01 0.01 -0.04 0.95 0.95 1wo8C1 LEU 27 H 0.06 0.56 -0.01 -0.55 8.37 8.42 1wo8C1 LEU 27 HA 0.11 0.02 0.37 -0.75 4.35 4.10 1wo8C1 LEU 27 HB2 0.05 0.10 0.07 -0.04 1.64 1.82 1wo8C1 LEU 27 HB3 0.07 -0.05 -0.01 -0.04 1.64 1.61 1wo8C1 LEU 27 HG 0.03 0.15 0.02 -0.04 1.64 1.80 1wo8C1 LEU 27 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 1wo8C1 LEU 27 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 1wo8C1 ALA 28 H 0.06 0.45 -0.32 -0.55 8.40 8.04 1wo8C1 ALA 28 HA 0.04 -0.00 0.40 -0.75 4.34 4.03 1wo8C1 ALA 28 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1wo8C1 ARG 29 H 0.10 0.35 -0.56 -0.55 8.46 7.80 1wo8C1 ARG 29 HA -0.07 -0.01 0.48 -0.75 4.34 3.98 1wo8C1 ARG 29 HB2 0.12 0.35 0.13 -0.04 1.90 2.46 1wo8C1 ARG 29 HB3 -0.30 -0.05 0.04 -0.04 1.80 1.45 1wo8C1 ARG 29 HG2 -0.07 -0.08 0.05 -0.04 1.67 1.53 1wo8C1 ARG 29 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 1wo8C1 ARG 29 HD2 0.06 0.05 0.08 -0.04 3.22 3.37 1wo8C1 ARG 29 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.15 1wo8C1 TYR 30 H 0.20 0.46 -0.29 -0.55 8.29 8.10 1wo8C1 TYR 30 HA 0.00 0.24 1.02 -0.75 4.56 5.07 1wo8C1 TYR 30 HB2 0.02 -0.05 -0.01 -0.04 3.06 2.97 1wo8C1 TYR 30 HB3 0.02 0.07 0.04 -0.04 2.98 3.06 1wo8C1 TYR 30 HD2 0.00 0.13 -0.07 -0.04 7.15 7.17 1wo8C1 TYR 30 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.68 1wo8C1 PRO 31 HA 0.05 0.03 0.51 -0.51 4.44 4.51 1wo8C1 PRO 31 HB2 0.06 -0.08 0.02 -0.04 2.28 2.23 1wo8C1 PRO 31 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 1wo8C1 PRO 31 HG2 0.04 0.27 -0.08 -0.04 2.03 2.22 1wo8C1 PRO 31 HG3 0.02 -0.01 0.01 -0.04 2.03 2.01 1wo8C1 PRO 31 HD2 0.16 0.30 0.18 -0.04 3.68 4.27 1wo8C1 PRO 31 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 1wo8C1 LEU 32 H 0.04 0.18 0.26 -0.55 8.37 8.31 1wo8C1 LEU 32 HA 0.05 0.25 1.03 -0.75 4.35 4.93 1wo8C1 LEU 32 HB2 0.04 0.04 0.24 -0.04 1.64 1.92 1wo8C1 LEU 32 HB3 0.04 -0.10 0.03 -0.04 1.64 1.57 1wo8C1 LEU 32 HG 0.07 0.26 0.04 -0.04 1.64 1.97 1wo8C1 LEU 32 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.79 1wo8C1 LEU 32 HD23 0.08 0.00 -0.13 -0.04 0.89 0.81 1wo8C1 LEU 33 H 0.02 0.69 0.38 -0.55 8.37 8.92 1wo8C1 LEU 33 HA 0.00 0.24 0.97 -0.75 4.35 4.81 1wo8C1 LEU 33 HB2 0.01 0.07 -0.15 -0.04 1.64 1.53 1wo8C1 LEU 33 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.55 1wo8C1 LEU 33 HG -0.02 -0.12 -0.25 -0.04 1.64 1.20 1wo8C1 LEU 33 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1wo8C1 LEU 33 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.73 1wo8C1 ALA 34 H -0.02 0.71 0.35 -0.55 8.40 8.90 1wo8C1 ALA 34 HA -0.06 0.12 0.81 -0.75 4.34 4.45 1wo8C1 ALA 34 HB3 -0.02 -0.03 -0.06 -0.04 1.41 1.25 1wo8C1 THR 35 H -0.09 0.18 0.22 -0.55 8.28 8.03 1wo8C1 THR 35 HA -0.06 0.20 0.46 -0.75 4.39 4.24 1wo8C1 THR 35 HB -0.06 -0.21 0.14 -0.04 4.32 4.15 1wo8C1 THR 35 HG23 -0.12 0.02 -0.09 -0.04 1.22 0.99 1wo8C1 GLY 36 H -0.04 0.37 -0.47 -0.55 8.43 7.74 1wo8C1 GLY 36 HA2 -0.02 0.29 0.25 -0.51 4.01 4.03 1wo8C1 GLY 36 HA3 -0.02 -0.08 0.23 -0.51 4.01 3.62 1wo8C1 THR 37 H -0.02 -0.02 0.01 -0.55 8.28 7.70 1wo8C1 THR 37 HA -0.00 0.19 0.54 -0.75 4.39 4.36 1wo8C1 THR 37 HB 0.00 -0.07 0.10 -0.04 4.32 4.32 1wo8C1 THR 37 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 1wo8C1 THR 38 H -0.01 -0.01 -0.13 -0.55 8.28 7.57 1wo8C1 THR 38 HA 0.01 0.05 0.36 -0.75 4.39 4.05 1wo8C1 THR 38 HB -0.04 0.05 0.10 -0.04 4.32 4.38 1wo8C1 THR 38 HG23 -0.02 0.03 -0.26 -0.04 1.22 0.92 1wo8C1 GLY 39 H -0.01 0.54 -0.36 -0.55 8.43 8.06 1wo8C1 GLY 39 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 1wo8C1 GLY 39 HA3 -0.01 0.14 0.09 -0.51 4.01 3.73 1wo8C1 ALA 40 H -0.00 0.32 -0.18 -0.55 8.40 7.99 1wo8C1 ALA 40 HA 0.00 0.07 0.42 -0.75 4.34 4.08 1wo8C1 ALA 40 HB3 0.00 0.01 0.12 -0.04 1.41 1.51 1wo8C1 ARG 41 H 0.01 0.56 -0.11 -0.55 8.46 8.37 1wo8C1 ARG 41 HA 0.01 0.02 0.38 -0.75 4.34 4.00 1wo8C1 ARG 41 HB2 0.02 0.10 0.09 -0.04 1.90 2.07 1wo8C1 ARG 41 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 1wo8C1 ARG 41 HG2 0.01 0.05 0.05 -0.04 1.67 1.75 1wo8C1 ARG 41 HG3 0.02 -0.12 -0.07 -0.04 1.67 1.46 1wo8C1 ARG 41 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 1wo8C1 ARG 41 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1wo8C1 ILE 42 H 0.02 0.45 -0.28 -0.55 8.25 7.89 1wo8C1 ILE 42 HA 0.03 0.00 0.40 -0.75 4.18 3.86 1wo8C1 ILE 42 HB 0.02 0.11 0.06 -0.04 1.89 2.05 1wo8C1 ILE 42 HG12 0.06 -0.04 -0.11 -0.04 1.49 1.35 1wo8C1 ILE 42 HG13 0.03 0.13 -0.01 -0.04 1.21 1.32 1wo8C1 ILE 42 HG23 0.04 0.00 -0.21 -0.04 0.93 0.72 1wo8C1 ILE 42 HD13 0.04 -0.03 -0.18 -0.04 0.88 0.67 1wo8C1 GLN 43 H 0.01 0.57 -0.12 -0.55 8.47 8.39 1wo8C1 GLN 43 HA 0.01 0.13 0.35 -0.75 4.36 4.11 1wo8C1 GLN 43 HB2 0.01 0.03 0.16 -0.04 2.15 2.31 1wo8C1 GLN 43 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 1wo8C1 GLN 43 HG2 0.01 0.06 0.05 -0.04 2.40 2.49 1wo8C1 GLN 43 HG3 0.01 0.38 0.10 -0.04 2.39 2.83 1wo8C1 GLN 43 HE21 0.00 -0.04 0.06 -0.04 6.97 6.95 1wo8C1 GLN 43 HE22 0.01 -0.21 0.14 -0.04 7.69 7.59 1wo8C1 GLU 44 H 0.01 0.61 -0.10 -0.55 8.60 8.57 1wo8C1 GLU 44 HA 0.01 0.02 0.36 -0.75 4.29 3.92 1wo8C1 GLU 44 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 1wo8C1 GLU 44 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1wo8C1 GLU 44 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 1wo8C1 GLU 44 HG3 0.01 0.51 0.12 -0.04 2.34 2.93 1wo8C1 ALA 45 H 0.01 0.41 -0.25 -0.55 8.40 8.02 1wo8C1 ALA 45 HA 0.01 0.14 0.77 -0.75 4.34 4.51 1wo8C1 ALA 45 HB3 0.02 -0.02 0.06 -0.04 1.41 1.42 1wo8C1 THR 46 H 0.01 0.42 -0.03 -0.55 8.28 8.14 1wo8C1 THR 46 HA 0.01 0.25 1.12 -0.75 4.39 5.01 1wo8C1 THR 46 HB 0.01 -0.00 0.02 -0.04 4.32 4.31 1wo8C1 THR 46 HG23 0.02 -0.02 -0.20 -0.04 1.22 0.98 1wo8C1 GLY 47 H 0.01 0.50 0.15 -0.55 8.43 8.54 1wo8C1 GLY 47 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1wo8C1 GLY 47 HA3 0.01 0.08 0.54 -0.51 4.01 4.13 1wo8C1 LEU 48 H 0.01 -0.05 -0.51 -0.55 8.37 7.28 1wo8C1 LEU 48 HA 0.02 0.08 0.36 -0.75 4.35 4.05 1wo8C1 LEU 48 HB2 0.03 -0.10 -0.15 -0.04 1.64 1.38 1wo8C1 LEU 48 HB3 0.03 0.12 -0.17 -0.04 1.64 1.57 1wo8C1 LEU 48 HG 0.02 0.02 -0.12 -0.04 1.64 1.52 1wo8C1 LEU 48 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1wo8C1 LEU 48 HD23 0.03 0.05 -0.07 -0.04 0.89 0.86 1wo8C1 ALA 49 H 0.02 0.17 0.15 -0.55 8.40 8.19 1wo8C1 ALA 49 HA 0.01 0.06 0.58 -0.75 4.34 4.23 1wo8C1 ALA 49 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1wo8C1 VAL 50 H 0.01 0.20 0.12 -0.55 8.24 8.03 1wo8C1 VAL 50 HA 0.02 0.25 0.92 -0.75 4.13 4.56 1wo8C1 VAL 50 HB 0.01 -0.02 -0.06 -0.04 2.12 2.01 1wo8C1 VAL 50 HG13 0.01 -0.03 -0.40 -0.04 0.97 0.51 1wo8C1 VAL 50 HG23 0.02 0.03 -0.43 -0.04 0.95 0.54 1wo8C1 GLU 51 H 0.01 0.77 0.23 -0.55 8.60 9.06 1wo8C1 GLU 51 HA 0.00 0.05 0.64 -0.75 4.29 4.24 1wo8C1 GLU 51 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1wo8C1 GLU 51 HB3 0.00 0.00 0.29 -0.04 1.99 2.25 1wo8C1 GLU 51 HG2 -0.00 -0.06 -0.29 -0.04 2.34 1.95 1wo8C1 GLU 51 HG3 0.00 0.00 0.00 -0.04 2.34 2.31 1wo8C1 ARG 52 H -0.00 0.20 0.18 -0.55 8.46 8.29 1wo8C1 ARG 52 HA -0.01 0.25 0.86 -0.75 4.34 4.69 1wo8C1 ARG 52 HB2 -0.01 -0.01 0.14 -0.04 1.90 1.98 1wo8C1 ARG 52 HB3 -0.01 0.01 -0.04 -0.04 1.80 1.71 1wo8C1 ARG 52 HG2 -0.01 -0.07 -0.13 -0.04 1.67 1.41 1wo8C1 ARG 52 HG3 -0.00 0.08 -0.33 -0.04 1.67 1.38 1wo8C1 ARG 52 HD2 0.00 -0.02 -0.35 -0.04 3.22 2.80 1wo8C1 ARG 52 HD3 -0.00 0.05 -0.04 -0.04 3.22 3.18 1wo8C1 VAL 53 H -0.02 0.52 0.21 -0.55 8.24 8.40 1wo8C1 VAL 53 HA -0.01 0.20 0.70 -0.75 4.13 4.26 1wo8C1 VAL 53 HB -0.02 -0.18 0.19 -0.04 2.12 2.07 1wo8C1 VAL 53 HG13 -0.02 0.04 -0.11 -0.04 0.97 0.84 1wo8C1 VAL 53 HG23 -0.04 0.11 -0.04 -0.04 0.95 0.95 1wo8C1 LEU 54 H -0.02 0.13 0.10 -0.55 8.37 8.03 1wo8C1 LEU 54 HA -0.02 0.18 0.53 -0.75 4.35 4.29 1wo8C1 LEU 54 HB2 -0.02 -0.05 -0.10 -0.04 1.64 1.43 1wo8C1 LEU 54 HB3 -0.03 -0.07 0.09 -0.04 1.64 1.60 1wo8C1 LEU 54 HG -0.01 -0.00 0.02 -0.04 1.64 1.60 1wo8C1 LEU 54 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1wo8C1 LEU 54 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 1wo8C1 SER 55 H -0.03 0.23 0.20 -0.55 8.46 8.31 1wo8C1 SER 55 HA -0.05 -0.05 0.58 -0.75 4.49 4.23 1wo8C1 SER 55 HB2 -0.05 0.00 0.20 -0.04 3.95 4.06 1wo8C1 SER 55 HB3 -0.03 0.13 0.20 -0.04 3.93 4.18 1wo8C1 GLY 56 H -0.08 0.16 0.21 -0.55 8.43 8.17 1wo8C1 GLY 56 HA2 -0.08 -0.09 0.44 -0.51 4.01 3.77 1wo8C1 GLY 56 HA3 -0.14 0.13 0.36 -0.51 4.01 3.84 1wo8C1 PRO 57 HA -0.29 0.09 0.43 -0.51 4.44 4.15 1wo8C1 PRO 57 HB2 -0.09 0.06 -0.00 -0.04 2.28 2.21 1wo8C1 PRO 57 HB3 -0.08 0.10 0.09 -0.04 2.02 2.10 1wo8C1 PRO 57 HG2 -0.10 0.10 0.08 -0.04 2.03 2.07 1wo8C1 PRO 57 HG3 -0.44 0.03 0.08 -0.04 2.03 1.67 1wo8C1 PRO 57 HD2 -0.14 0.02 0.05 -0.04 3.68 3.58 1wo8C1 PRO 57 HD3 -0.28 0.04 0.19 -0.04 3.65 3.56 1wo8C1 LEU 58 H -0.09 0.05 -0.53 -0.55 8.37 7.26 1wo8C1 LEU 58 HA -0.03 0.24 0.70 -0.75 4.35 4.52 1wo8C1 LEU 58 HB2 -0.04 -0.11 0.07 -0.04 1.64 1.52 1wo8C1 LEU 58 HB3 -0.02 0.09 0.15 -0.04 1.64 1.81 1wo8C1 LEU 58 HG -0.04 -0.14 -0.04 -0.04 1.64 1.38 1wo8C1 LEU 58 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 1wo8C1 LEU 58 HD23 -0.02 0.05 -0.05 -0.04 0.89 0.83 1wo8C1 GLY 59 H -0.05 0.35 -0.24 -0.55 8.43 7.94 1wo8C1 GLY 59 HA2 -0.00 0.01 0.30 -0.51 4.01 3.80 1wo8C1 GLY 59 HA3 -0.01 0.31 0.92 -0.51 4.01 4.72 1wo8C1 GLY 60 H -0.05 0.54 0.01 -0.55 8.43 8.40 1wo8C1 GLY 60 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 1wo8C1 GLY 60 HA3 -0.05 0.20 0.05 -0.51 4.01 3.70 1wo8C1 ASP 61 H -0.01 0.11 -0.20 -0.55 8.40 7.75 1wo8C1 ASP 61 HA -0.04 0.10 0.38 -0.75 4.63 4.32 1wo8C1 ASP 61 HB2 0.08 -0.01 -0.03 -0.04 2.71 2.71 1wo8C1 ASP 61 HB3 0.10 0.16 -0.14 -0.04 2.70 2.78 1wo8C1 LEU 62 H 0.01 0.20 -0.29 -0.55 8.37 7.75 1wo8C1 LEU 62 HA 0.02 0.11 0.51 -0.75 4.35 4.23 1wo8C1 LEU 62 HB2 0.01 0.15 0.08 -0.04 1.64 1.84 1wo8C1 LEU 62 HB3 0.02 0.05 0.02 -0.04 1.64 1.69 1wo8C1 LEU 62 HG 0.03 -0.11 0.04 -0.04 1.64 1.56 1wo8C1 LEU 62 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 1wo8C1 LEU 62 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1wo8C1 GLN 63 H -0.01 0.31 -0.15 -0.55 8.47 8.08 1wo8C1 GLN 63 HA -0.01 0.10 0.43 -0.75 4.36 4.13 1wo8C1 GLN 63 HB2 -0.02 0.03 0.15 -0.04 2.15 2.28 1wo8C1 GLN 63 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 1wo8C1 GLN 63 HG2 -0.01 0.06 0.01 -0.04 2.40 2.42 1wo8C1 GLN 63 HG3 -0.01 0.09 -0.01 -0.04 2.39 2.42 1wo8C1 GLN 63 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1wo8C1 GLN 63 HE22 -0.01 0.09 -0.00 -0.04 7.69 7.73 1wo8C1 ILE 64 H -0.02 0.41 -0.22 -0.55 8.25 7.87 1wo8C1 ILE 64 HA -0.02 0.10 0.41 -0.75 4.18 3.92 1wo8C1 ILE 64 HB -0.04 0.01 0.06 -0.04 1.89 1.88 1wo8C1 ILE 64 HG12 -0.03 0.05 -0.14 -0.04 1.49 1.33 1wo8C1 ILE 64 HG13 -0.04 0.03 -0.07 -0.04 1.21 1.08 1wo8C1 ILE 64 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 1wo8C1 ILE 64 HD13 -0.09 -0.05 -0.24 -0.04 0.88 0.46 1wo8C1 GLY 65 H 0.01 0.46 -0.21 -0.55 8.43 8.14 1wo8C1 GLY 65 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1wo8C1 GLY 65 HA3 0.02 0.04 0.29 -0.51 4.01 3.85 1wo8C1 ALA 66 H -0.00 0.54 -0.33 -0.55 8.40 8.06 1wo8C1 ALA 66 HA -0.02 0.03 0.52 -0.75 4.34 4.11 1wo8C1 ALA 66 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 1wo8C1 ARG 67 H -0.02 0.33 -0.25 -0.55 8.46 7.98 1wo8C1 ARG 67 HA -0.03 0.12 0.61 -0.75 4.34 4.28 1wo8C1 ARG 67 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 1wo8C1 ARG 67 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.72 1wo8C1 ARG 67 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.63 1wo8C1 ARG 67 HG3 -0.01 -0.04 -0.07 -0.04 1.67 1.50 1wo8C1 ARG 67 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1wo8C1 ARG 67 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1wo8C1 VAL 68 H -0.02 0.43 -0.23 -0.55 8.24 7.88 1wo8C1 VAL 68 HA -0.02 0.01 0.21 -0.75 4.13 3.57 1wo8C1 VAL 68 HB 0.00 0.09 0.13 -0.04 2.12 2.30 1wo8C1 VAL 68 HG13 0.04 0.01 -0.29 -0.04 0.97 0.69 1wo8C1 VAL 68 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 1wo8C1 ALA 69 H -0.08 0.50 -0.17 -0.55 8.40 8.10 1wo8C1 ALA 69 HA -0.84 0.06 0.39 -0.75 4.34 3.20 1wo8C1 ALA 69 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 1wo8C1 GLU 70 H -0.12 0.31 -0.40 -0.55 8.60 7.84 1wo8C1 GLU 70 HA -0.10 0.10 0.60 -0.75 4.29 4.13 1wo8C1 GLU 70 HB2 -0.05 -0.02 0.06 -0.04 2.09 2.04 1wo8C1 GLU 70 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.00 1wo8C1 GLU 70 HG2 -0.04 -0.05 -0.04 -0.04 2.34 2.17 1wo8C1 GLU 70 HG3 -0.05 0.34 0.06 -0.04 2.34 2.64 1wo8C1 GLY 71 H -0.15 0.46 -0.47 -0.55 8.43 7.72 1wo8C1 GLY 71 HA2 -0.02 0.11 0.32 -0.51 4.01 3.91 1wo8C1 GLY 71 HA3 -0.01 0.04 0.46 -0.51 4.01 3.99 1wo8C1 LYS 72 H -0.03 0.45 -0.07 -0.55 8.42 8.21 1wo8C1 LYS 72 HA 0.01 0.22 0.77 -0.75 4.32 4.57 1wo8C1 LYS 72 HB2 -0.01 -0.07 0.03 -0.04 1.87 1.79 1wo8C1 LYS 72 HB3 0.00 -0.03 0.13 -0.04 1.79 1.86 1wo8C1 LYS 72 HG2 -0.00 0.05 -0.12 -0.04 1.46 1.35 1wo8C1 LYS 72 HG3 -0.02 0.10 -0.34 -0.04 1.46 1.17 1wo8C1 LYS 72 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.53 1wo8C1 LYS 72 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1wo8C1 LYS 72 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1wo8C1 LYS 72 HE3 -0.01 0.08 -0.03 -0.04 2.99 2.99 1wo8C1 VAL 73 H 0.01 0.24 -0.22 -0.55 8.24 7.72 1wo8C1 VAL 73 HA 0.03 0.15 0.98 -0.75 4.13 4.54 1wo8C1 VAL 73 HB 0.01 0.00 -0.12 -0.04 2.12 1.98 1wo8C1 VAL 73 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.68 1wo8C1 VAL 73 HG23 0.00 -0.03 -0.37 -0.04 0.95 0.51 1wo8C1 LEU 74 H 0.06 0.67 0.16 -0.55 8.37 8.72 1wo8C1 LEU 74 HA 0.11 0.12 0.54 -0.75 4.35 4.37 1wo8C1 LEU 74 HB2 0.11 -0.02 -0.04 -0.04 1.64 1.64 1wo8C1 LEU 74 HB3 0.06 0.04 -0.04 -0.04 1.64 1.65 1wo8C1 LEU 74 HG 0.21 -0.04 -0.27 -0.04 1.64 1.50 1wo8C1 LEU 74 HD13 0.15 -0.00 0.04 -0.04 0.93 1.07 1wo8C1 LEU 74 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1wo8C1 ALA 75 H 0.05 0.28 0.19 -0.55 8.40 8.37 1wo8C1 ALA 75 HA 0.04 0.25 0.53 -0.75 4.34 4.41 1wo8C1 ALA 75 HB3 0.10 0.01 -0.10 -0.04 1.41 1.38 1wo8C1 VAL 76 H 0.00 0.69 0.26 -0.55 8.24 8.64 1wo8C1 VAL 76 HA 0.00 0.23 1.05 -0.75 4.13 4.67 1wo8C1 VAL 76 HB 0.03 0.01 0.05 -0.04 2.12 2.17 1wo8C1 VAL 76 HG13 0.04 -0.05 -0.31 -0.04 0.97 0.61 1wo8C1 VAL 76 HG23 0.02 0.01 -0.28 -0.04 0.95 0.66 1wo8C1 VAL 77 H -0.02 0.83 0.27 -0.55 8.24 8.77 1wo8C1 VAL 77 HA -0.05 0.09 0.93 -0.75 4.13 4.34 1wo8C1 VAL 77 HB -0.07 0.03 0.24 -0.04 2.12 2.28 1wo8C1 VAL 77 HG13 -0.32 -0.04 -0.14 -0.04 0.97 0.43 1wo8C1 VAL 77 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.77 1wo8C1 PHE 78 H 0.07 0.80 0.13 -0.55 8.34 8.79 1wo8C1 PHE 78 HA -0.11 0.25 0.95 -0.75 4.62 4.96 1wo8C1 PHE 78 HB2 -0.07 0.01 -0.17 -0.04 3.15 2.88 1wo8C1 PHE 78 HB3 -0.09 0.04 0.13 -0.04 3.06 3.09 1wo8C1 PHE 78 HD2 -0.14 0.13 -0.39 -0.04 7.28 6.83 1wo8C1 PHE 78 HE2 -0.48 -0.06 -0.17 -0.04 7.38 6.64 1wo8C1 PHE 78 HZ 0.04 -0.08 -0.11 -0.04 7.32 7.13 1wo8C1 LEU 79 H 0.07 0.47 0.13 -0.55 8.37 8.49 1wo8C1 LEU 79 HA -0.03 0.16 0.41 -0.75 4.35 4.14 1wo8C1 LEU 79 HB2 0.01 -0.08 0.20 -0.04 1.64 1.73 1wo8C1 LEU 79 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 1wo8C1 LEU 79 HG -0.10 0.07 -0.13 -0.04 1.64 1.43 1wo8C1 LEU 79 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.68 1wo8C1 LEU 79 HD23 -0.13 -0.01 -0.41 -0.04 0.89 0.30 1wo8C1 GLN 80 H -0.11 0.57 0.36 -0.55 8.47 8.75 1wo8C1 GLN 80 HA -0.25 -0.07 0.65 -0.75 4.36 3.93 1wo8C1 GLN 80 HB2 -0.16 0.06 0.06 -0.04 2.15 2.06 1wo8C1 GLN 80 HB3 -0.15 -0.05 0.02 -0.04 2.02 1.80 1wo8C1 GLN 80 HG2 -1.45 -0.11 -0.13 -0.04 2.40 0.66 1wo8C1 GLN 80 HG3 -0.48 0.38 0.10 -0.04 2.39 2.35 1wo8C1 GLN 80 HE21 -0.40 0.03 -0.05 -0.04 6.97 6.51 1wo8C1 GLN 80 HE22 -1.39 -0.05 -0.05 -0.04 7.69 6.15 1wo8C1 ASP 81 H 0.64 0.13 0.13 -0.55 8.40 8.75 1wo8C1 ASP 81 HA 0.06 0.25 0.84 -0.75 4.63 5.03 1wo8C1 ASP 81 HB2 0.14 -0.11 0.02 -0.04 2.71 2.72 1wo8C1 ASP 81 HB3 0.06 0.01 0.22 -0.04 2.70 2.95 1wo8C1 PRO 82 HA -0.02 0.15 0.54 -0.51 4.44 4.60 1wo8C1 PRO 82 HB2 -0.02 0.06 0.08 -0.04 2.28 2.36 1wo8C1 PRO 82 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 1wo8C1 PRO 82 HG2 -0.01 0.04 -0.03 -0.04 2.03 2.00 1wo8C1 PRO 82 HG3 -0.01 0.05 0.05 -0.04 2.03 2.07 1wo8C1 PRO 82 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 1wo8C1 PRO 82 HD3 -0.00 0.33 0.05 -0.04 3.65 3.98 1wo8C1 LEU 83 H -0.00 -0.01 -0.38 -0.55 8.37 7.44 1wo8C1 LEU 83 HA -0.01 0.27 0.85 -0.75 4.35 4.70 1wo8C1 LEU 83 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.56 1wo8C1 LEU 83 HB3 -0.01 0.04 0.14 -0.04 1.64 1.77 1wo8C1 LEU 83 HG -0.00 -0.09 -0.11 -0.04 1.64 1.40 1wo8C1 LEU 83 HD13 0.00 0.01 -0.00 -0.04 0.93 0.89 1wo8C1 LEU 83 HD23 -0.01 0.05 -0.10 -0.04 0.89 0.79 1wo8C1 THR 84 H -0.03 0.29 -0.22 -0.55 8.28 7.77 1wo8C1 THR 84 HA -0.03 0.21 0.93 -0.75 4.39 4.74 1wo8C1 THR 84 HB -0.07 -0.08 0.03 -0.04 4.32 4.15 1wo8C1 THR 84 HG23 -0.06 0.03 -0.09 -0.04 1.22 1.06 1wo8C1 ALA 85 H -0.05 0.18 0.14 -0.55 8.40 8.13 1wo8C1 ALA 85 HA -0.08 0.12 0.73 -0.75 4.34 4.36 1wo8C1 ALA 85 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 1wo8C1 LYS 86 H -0.14 0.21 0.20 -0.55 8.42 8.13 1wo8C1 LYS 86 HA -0.11 0.30 0.88 -0.75 4.32 4.64 1wo8C1 LYS 86 HB2 -0.44 -0.04 0.10 -0.04 1.87 1.45 1wo8C1 LYS 86 HB3 -0.32 0.06 -0.20 -0.04 1.79 1.30 1wo8C1 LYS 86 HG2 -0.34 -0.01 0.04 -0.04 1.46 1.11 1wo8C1 LYS 86 HG3 -1.15 -0.15 -0.22 -0.04 1.46 -0.11 1wo8C1 LYS 86 HD2 -0.24 0.05 -0.04 -0.04 1.69 1.42 1wo8C1 LYS 86 HD3 -0.72 -0.07 -0.06 -0.04 1.68 0.79 1wo8C1 LYS 86 HE2 -0.56 -0.11 -0.07 -0.04 2.99 2.21 1wo8C1 LYS 86 HE3 -0.27 -0.01 -0.23 -0.04 2.99 2.45 1wo8C1 PRO 87 HA -0.00 0.15 0.50 -0.51 4.44 4.58 1wo8C1 PRO 87 HB2 0.07 0.07 0.02 -0.04 2.28 2.40 1wo8C1 PRO 87 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 1wo8C1 PRO 87 HG2 0.23 -0.03 0.08 -0.04 2.03 2.28 1wo8C1 PRO 87 HG3 0.07 0.10 0.10 -0.04 2.03 2.26 1wo8C1 PRO 87 HD2 0.03 0.04 0.27 -0.04 3.68 3.97 1wo8C1 PRO 87 HD3 0.00 0.23 0.20 -0.04 3.65 4.04 1wo8C1 HIS 88 H -0.14 0.07 -0.24 -0.55 8.41 7.56 1wo8C1 HIS 88 HA 0.03 0.28 0.89 -0.75 4.63 5.07 1wo8C1 HIS 88 HB2 0.07 -0.07 0.12 -0.04 3.26 3.34 1wo8C1 HIS 88 HB3 0.03 0.13 0.02 -0.04 3.20 3.34 1wo8C1 HIS 88 HD2 0.19 -0.01 -0.10 -0.04 6.97 7.01 1wo8C1 HIS 88 HE1 -0.03 0.05 0.03 -0.04 7.75 7.74 1wo8C1 GLU 89 H -0.07 0.40 -0.49 -0.55 8.60 7.89 1wo8C1 GLU 89 HA -0.04 -0.01 0.44 -0.75 4.29 3.93 1wo8C1 GLU 89 HB2 -0.09 0.01 0.17 -0.04 2.09 2.14 1wo8C1 GLU 89 HB3 -0.04 0.11 0.11 -0.04 1.99 2.13 1wo8C1 GLU 89 HG2 -0.04 0.06 0.01 -0.04 2.34 2.33 1wo8C1 GLU 89 HG3 -0.02 -0.03 -0.17 -0.04 2.34 2.08 1wo8C1 PRO 90 HA 0.02 0.09 0.42 -0.51 4.44 4.47 1wo8C1 PRO 90 HB2 0.04 0.01 0.01 -0.04 2.28 2.30 1wo8C1 PRO 90 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 1wo8C1 PRO 90 HG2 0.02 0.12 0.08 -0.04 2.03 2.20 1wo8C1 PRO 90 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1wo8C1 PRO 90 HD2 0.04 0.12 -0.00 -0.04 3.68 3.80 1wo8C1 PRO 90 HD3 0.00 0.10 0.07 -0.04 3.65 3.78 1wo8C1 ASP 91 H 0.09 0.16 -0.35 -0.55 8.40 7.75 1wo8C1 ASP 91 HA 0.07 0.08 0.32 -0.75 4.63 4.34 1wo8C1 ASP 91 HB2 0.19 0.17 0.08 -0.04 2.71 3.11 1wo8C1 ASP 91 HB3 0.11 -0.13 -0.03 -0.04 2.70 2.61 1wo8C1 VAL 92 H 0.13 0.40 -0.23 -0.55 8.24 7.99 1wo8C1 VAL 92 HA 0.26 -0.01 0.39 -0.75 4.13 4.01 1wo8C1 VAL 92 HB 0.03 0.16 0.19 -0.04 2.12 2.46 1wo8C1 VAL 92 HG13 -0.19 -0.00 -0.13 -0.04 0.97 0.61 1wo8C1 VAL 92 HG23 0.31 0.05 -0.01 -0.04 0.95 1.25 1wo8C1 GLN 93 H 0.03 0.61 -0.05 -0.55 8.47 8.51 1wo8C1 GLN 93 HA -0.01 0.02 0.42 -0.75 4.36 4.04 1wo8C1 GLN 93 HB2 0.01 0.09 0.14 -0.04 2.15 2.35 1wo8C1 GLN 93 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.99 1wo8C1 GLN 93 HG2 -0.01 0.10 0.05 -0.04 2.40 2.50 1wo8C1 GLN 93 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1wo8C1 GLN 93 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.85 1wo8C1 GLN 93 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 1wo8C1 ALA 94 H 0.04 0.58 -0.20 -0.55 8.40 8.27 1wo8C1 ALA 94 HA 0.03 0.04 0.42 -0.75 4.34 4.07 1wo8C1 ALA 94 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1wo8C1 LEU 95 H 0.08 0.51 -0.17 -0.55 8.37 8.24 1wo8C1 LEU 95 HA 0.06 0.03 0.42 -0.75 4.35 4.10 1wo8C1 LEU 95 HB2 0.10 -0.00 0.07 -0.04 1.64 1.77 1wo8C1 LEU 95 HB3 0.17 0.09 0.15 -0.04 1.64 2.01 1wo8C1 LEU 95 HG 0.14 0.04 -0.32 -0.04 1.64 1.46 1wo8C1 LEU 95 HD13 0.05 0.01 -0.07 -0.04 0.93 0.87 1wo8C1 LEU 95 HD23 0.13 -0.03 -0.08 -0.04 0.89 0.88 1wo8C1 MET 96 H 0.05 0.49 -0.15 -0.55 8.47 8.31 1wo8C1 MET 96 HA 0.03 0.04 0.38 -0.75 4.52 4.22 1wo8C1 MET 96 HB2 -0.01 0.09 0.14 -0.04 2.15 2.33 1wo8C1 MET 96 HB3 -0.02 -0.02 -0.01 -0.04 2.03 1.95 1wo8C1 MET 96 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.53 1wo8C1 MET 96 HG3 -0.04 0.12 0.03 -0.04 2.56 2.62 1wo8C1 MET 96 HE3 -0.09 -0.00 -0.08 -0.04 2.10 1.89 1wo8C1 ARG 97 H 0.02 0.49 -0.24 -0.55 8.46 8.19 1wo8C1 ARG 97 HA 0.00 0.01 0.41 -0.75 4.34 4.01 1wo8C1 ARG 97 HB2 0.01 0.08 0.14 -0.04 1.90 2.08 1wo8C1 ARG 97 HB3 0.02 0.08 0.14 -0.04 1.80 2.00 1wo8C1 ARG 97 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.54 1wo8C1 ARG 97 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1wo8C1 ARG 97 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1wo8C1 ARG 97 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1wo8C1 VAL 98 H 0.05 0.55 -0.09 -0.55 8.24 8.20 1wo8C1 VAL 98 HA 0.09 0.02 0.44 -0.75 4.13 3.92 1wo8C1 VAL 98 HB 0.16 0.01 0.04 -0.04 2.12 2.28 1wo8C1 VAL 98 HG13 0.07 0.02 0.03 -0.04 0.97 1.05 1wo8C1 VAL 98 HG23 0.06 0.03 0.07 -0.04 0.95 1.07 1wo8C1 CYS 99 H 0.05 0.38 -0.36 -0.55 8.50 8.02 1wo8C1 CYS 99 HA 0.06 0.04 0.39 -0.75 4.58 4.32 1wo8C1 CYS 99 HB2 0.02 0.11 0.15 -0.04 2.97 3.21 1wo8C1 CYS 99 HB3 0.01 0.24 -0.03 -0.04 2.97 3.16 1wo8C1 ASN 100 H 0.01 0.39 -0.18 -0.55 8.53 8.20 1wo8C1 ASN 100 HA -0.02 0.04 0.44 -0.75 4.76 4.48 1wo8C1 ASN 100 HB2 -0.01 0.11 0.18 -0.04 2.88 3.12 1wo8C1 ASN 100 HB3 -0.03 -0.05 0.01 -0.04 2.79 2.69 1wo8C1 ASN 100 HD21 -0.03 -0.09 -0.03 -0.04 7.03 6.85 1wo8C1 ASN 100 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.64 1wo8C1 VAL 101 H -0.01 0.49 -0.05 -0.55 8.24 8.12 1wo8C1 VAL 101 HA -0.11 -0.02 0.41 -0.75 4.13 3.66 1wo8C1 VAL 101 HB -0.09 0.07 0.16 -0.04 2.12 2.23 1wo8C1 VAL 101 HG13 -0.47 -0.01 -0.10 -0.04 0.97 0.35 1wo8C1 VAL 101 HG23 -0.04 0.03 0.02 -0.04 0.95 0.91 1wo8C1 HIS 102 H 0.06 0.46 -0.30 -0.55 8.41 8.08 1wo8C1 HIS 102 HA 0.01 0.15 0.79 -0.75 4.63 4.82 1wo8C1 HIS 102 HB2 0.01 0.05 0.06 -0.04 3.26 3.34 1wo8C1 HIS 102 HB3 0.01 0.00 0.18 -0.04 3.20 3.35 1wo8C1 HIS 102 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 1wo8C1 HIS 102 HE1 0.01 -0.12 0.03 -0.04 7.75 7.62 1wo8C1 GLY 103 H 0.01 0.28 -0.46 -0.55 8.43 7.71 1wo8C1 GLY 103 HA2 -0.01 -0.05 0.27 -0.51 4.01 3.72 1wo8C1 GLY 103 HA3 0.02 -0.02 0.35 -0.51 4.01 3.84 1wo8C1 VAL 104 H 0.04 0.49 -0.10 -0.55 8.24 8.12 1wo8C1 VAL 104 HA 0.03 0.26 0.71 -0.75 4.13 4.38 1wo8C1 VAL 104 HB 0.04 -0.18 0.06 -0.04 2.12 2.01 1wo8C1 VAL 104 HG13 0.03 0.02 -0.39 -0.04 0.97 0.59 1wo8C1 VAL 104 HG23 0.06 0.03 -0.09 -0.04 0.95 0.92 1wo8C1 PRO 105 HA -0.13 -0.02 0.43 -0.51 4.44 4.20 1wo8C1 PRO 105 HB2 -0.30 -0.08 -0.02 -0.04 2.28 1.85 1wo8C1 PRO 105 HB3 -0.43 0.03 0.10 -0.04 2.02 1.68 1wo8C1 PRO 105 HG2 -0.06 -0.13 0.24 -0.04 2.03 2.04 1wo8C1 PRO 105 HG3 -0.45 0.05 0.13 -0.04 2.03 1.72 1wo8C1 PRO 105 HD2 0.03 0.37 0.37 -0.04 3.68 4.41 1wo8C1 PRO 105 HD3 -0.09 0.22 0.29 -0.04 3.65 4.03 1wo8C1 LEU 106 H -0.09 0.18 0.19 -0.55 8.37 8.10 1wo8C1 LEU 106 HA -0.02 0.30 1.03 -0.75 4.35 4.90 1wo8C1 LEU 106 HB2 -0.00 0.10 -0.09 -0.04 1.64 1.61 1wo8C1 LEU 106 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.65 1wo8C1 LEU 106 HG -0.03 -0.09 -0.51 -0.04 1.64 0.97 1wo8C1 LEU 106 HD13 0.08 0.02 -0.12 -0.04 0.93 0.87 1wo8C1 LEU 106 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 1wo8C1 ALA 107 H -0.03 0.69 0.35 -0.55 8.40 8.86 1wo8C1 ALA 107 HA -0.06 0.10 0.83 -0.75 4.34 4.46 1wo8C1 ALA 107 HB3 -0.07 -0.01 -0.10 -0.04 1.41 1.19 1wo8C1 THR 108 H -0.06 0.12 0.16 -0.55 8.28 7.95 1wo8C1 THR 108 HA -0.08 0.48 1.00 -0.75 4.39 5.04 1wo8C1 THR 108 HB -0.14 -0.04 0.17 -0.04 4.32 4.27 1wo8C1 THR 108 HG23 -0.11 0.03 -0.10 -0.04 1.22 1.00 1wo8C1 ASN 109 H -0.06 0.08 0.09 -0.55 8.53 8.09 1wo8C1 ASN 109 HA -0.05 0.22 0.69 -0.75 4.76 4.86 1wo8C1 ASN 109 HB2 -0.03 -0.06 0.18 -0.04 2.88 2.94 1wo8C1 ASN 109 HB3 -0.04 0.19 -0.00 -0.04 2.79 2.89 1wo8C1 ASN 109 HD21 -0.03 0.07 -0.01 -0.04 7.03 7.02 1wo8C1 ASN 109 HD22 -0.04 0.10 -0.07 -0.04 7.74 7.69 1wo8C1 LEU 110 H -0.03 0.22 0.14 -0.55 8.37 8.16 1wo8C1 LEU 110 HA -0.10 0.12 0.35 -0.75 4.35 3.97 1wo8C1 LEU 110 HB2 -0.00 0.03 0.13 -0.04 1.64 1.75 1wo8C1 LEU 110 HB3 0.02 -0.01 0.12 -0.04 1.64 1.73 1wo8C1 LEU 110 HG 0.10 0.02 -0.17 -0.04 1.64 1.54 1wo8C1 LEU 110 HD13 0.09 0.01 -0.00 -0.04 0.93 0.99 1wo8C1 LEU 110 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 1wo8C1 VAL 111 H -0.00 0.11 -0.06 -0.55 8.24 7.74 1wo8C1 VAL 111 HA 0.04 0.14 0.44 -0.75 4.13 4.00 1wo8C1 VAL 111 HB -0.00 -0.04 0.06 -0.04 2.12 2.10 1wo8C1 VAL 111 HG13 0.01 0.03 -0.07 -0.04 0.97 0.91 1wo8C1 VAL 111 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 1wo8C1 ALA 112 H -0.03 0.04 -0.24 -0.55 8.40 7.62 1wo8C1 ALA 112 HA -0.02 0.13 0.46 -0.75 4.34 4.16 1wo8C1 ALA 112 HB3 -0.05 0.01 0.14 -0.04 1.41 1.47 1wo8C1 ALA 113 H -0.07 0.36 -0.25 -0.55 8.40 7.90 1wo8C1 ALA 113 HA -0.08 0.04 0.41 -0.75 4.34 3.96 1wo8C1 ALA 113 HB3 -0.46 0.04 0.02 -0.04 1.41 0.97 1wo8C1 GLU 114 H 0.08 0.42 -0.16 -0.55 8.60 8.40 1wo8C1 GLU 114 HA 0.21 0.05 0.40 -0.75 4.29 4.20 1wo8C1 GLU 114 HB2 0.09 0.11 0.19 -0.04 2.09 2.44 1wo8C1 GLU 114 HB3 0.12 0.00 0.00 -0.04 1.99 2.07 1wo8C1 GLU 114 HG2 0.23 0.08 0.03 -0.04 2.34 2.65 1wo8C1 GLU 114 HG3 0.15 -0.04 -0.00 -0.04 2.34 2.40 1wo8C1 ALA 115 H 0.04 0.36 -0.20 -0.55 8.40 8.05 1wo8C1 ALA 115 HA 0.05 0.05 0.43 -0.75 4.34 4.13 1wo8C1 ALA 115 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1wo8C1 LEU 116 H 0.03 0.45 -0.19 -0.55 8.37 8.11 1wo8C1 LEU 116 HA 0.07 0.06 0.40 -0.75 4.35 4.13 1wo8C1 LEU 116 HB2 -0.03 0.04 0.06 -0.04 1.64 1.67 1wo8C1 LEU 116 HB3 0.04 0.04 0.08 -0.04 1.64 1.76 1wo8C1 LEU 116 HG 0.09 0.02 -0.21 -0.04 1.64 1.50 1wo8C1 LEU 116 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 1wo8C1 LEU 116 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.57 1wo8C1 ILE 117 H 0.09 0.64 -0.07 -0.55 8.25 8.36 1wo8C1 ILE 117 HA 0.04 0.05 0.35 -0.75 4.18 3.87 1wo8C1 ILE 117 HB 0.15 0.01 0.07 -0.04 1.89 2.08 1wo8C1 ILE 117 HG12 -0.62 -0.02 -0.03 -0.04 1.49 0.78 1wo8C1 ILE 117 HG13 -0.21 -0.01 -0.04 -0.04 1.21 0.91 1wo8C1 ILE 117 HG23 -0.43 0.03 -0.02 -0.04 0.93 0.47 1wo8C1 ILE 117 HD13 -0.02 -0.00 -0.04 -0.04 0.88 0.77 1wo8C1 ALA 118 H 0.05 0.37 -0.40 -0.55 8.40 7.87 1wo8C1 ALA 118 HA 0.02 0.03 0.44 -0.75 4.34 4.08 1wo8C1 ALA 118 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 1wo8C1 TRP 119 H 0.27 0.36 -0.22 -0.55 7.97 7.83 1wo8C1 TRP 119 HA -0.00 0.00 0.40 -0.75 4.62 4.27 1wo8C1 TRP 119 HB2 -0.01 -0.02 0.11 -0.04 3.23 3.27 1wo8C1 TRP 119 HB3 -0.02 0.16 0.20 -0.04 3.23 3.53 1wo8C1 TRP 119 HD1 0.00 -0.04 0.01 -0.04 7.22 7.15 1wo8C1 TRP 119 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.14 1wo8C1 TRP 119 HE3 -0.03 0.07 -0.10 -0.04 7.59 7.48 1wo8C1 TRP 119 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1wo8C1 TRP 119 HZ3 -0.03 0.04 -0.07 -0.04 7.13 7.03 1wo8C1 TRP 119 HH2 0.00 0.09 0.04 -0.04 7.19 7.28 1wo8C1 ILE 120 H 0.20 0.45 -0.16 -0.55 8.25 8.20 1wo8C1 ILE 120 HA -0.39 0.03 0.39 -0.75 4.18 3.45 1wo8C1 ILE 120 HB -0.05 0.03 0.10 -0.04 1.89 1.92 1wo8C1 ILE 120 HG12 0.14 0.00 -0.07 -0.04 1.49 1.53 1wo8C1 ILE 120 HG13 0.38 0.19 -0.01 -0.04 1.21 1.73 1wo8C1 ILE 120 HG23 -0.44 0.01 -0.19 -0.04 0.93 0.26 1wo8C1 ILE 120 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.61 1wo8C1 ARG 121 H -0.03 0.45 -0.20 -0.55 8.46 8.12 1wo8C1 ARG 121 HA 0.03 0.00 0.31 -0.75 4.34 3.93 1wo8C1 ARG 121 HB2 -0.01 0.14 0.18 -0.04 1.90 2.18 1wo8C1 ARG 121 HB3 -0.00 0.07 0.14 -0.04 1.80 1.97 1wo8C1 ARG 121 HG2 0.01 0.02 -0.18 -0.04 1.67 1.48 1wo8C1 ARG 121 HG3 0.02 -0.04 0.02 -0.04 1.67 1.64 1wo8C1 ARG 121 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 1wo8C1 ARG 121 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.14 1wo8C1 LYS 122 H -0.06 0.33 -0.13 -0.55 8.42 8.00 1wo8C1 LYS 122 HA -0.04 0.12 0.77 -0.75 4.32 4.41 1wo8C1 LYS 122 HB2 -0.03 -0.07 0.12 -0.04 1.87 1.84 1wo8C1 LYS 122 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.74 1wo8C1 LYS 122 HG2 -0.08 0.12 -0.03 -0.04 1.46 1.43 1wo8C1 LYS 122 HG3 -0.07 -0.03 -0.22 -0.04 1.46 1.10 1wo8C1 LYS 122 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1wo8C1 LYS 122 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 1wo8C1 LYS 122 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1wo8C1 LYS 122 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1wo8C1 GLY 123 H -0.26 0.22 -0.49 -0.55 8.43 7.35 1wo8C1 GLY 123 HA2 -0.24 0.03 0.57 -0.51 4.01 3.86 1wo8C1 GLY 123 HA3 -0.49 0.06 0.21 -0.51 4.01 3.28