============================================================================= 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 -0.845 52.985 10.814 -99.200 -91.000 PHE 19 1.000 3.933 52.558 25.597 -99.200 -91.000 HIS 23 0.900 4.923 52.206 30.255 -99.200 -91.000 TYR 30 0.840 16.370 54.812 26.779 -99.200 -91.000 PHE 78 1.000 3.938 52.028 12.178 -99.200 -91.000 HIS 88 0.900 0.357 56.063 5.679 -99.200 -91.000 HIS 102 0.900 19.949 47.971 9.265 -99.200 -91.000 TRP 119 1.040 15.057 44.136 25.956 -99.200 -91.000 TRP6 119 1.020 15.854 45.676 24.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo8B1 MET 1 HA 0.01 -0.12 0.24 -0.75 4.52 3.90 1wo8B1 MET 1 HB2 -0.03 -0.06 0.08 -0.04 2.15 2.09 1wo8B1 MET 1 HB3 -0.01 -0.04 0.08 -0.04 2.03 2.01 1wo8B1 MET 1 HG2 0.04 0.23 -0.15 -0.04 2.63 2.72 1wo8B1 MET 1 HG3 0.01 -0.10 0.04 -0.04 2.56 2.47 1wo8B1 MET 1 HE3 -0.11 0.02 0.07 -0.04 2.10 2.04 1wo8B1 LYS 2 H 0.06 0.02 0.08 -0.55 8.42 8.02 1wo8B1 LYS 2 HA 0.05 0.12 0.37 -0.75 4.32 4.11 1wo8B1 LYS 2 HB2 0.10 -0.04 -0.00 -0.04 1.87 1.89 1wo8B1 LYS 2 HB3 0.07 -0.12 -0.29 -0.04 1.79 1.42 1wo8B1 LYS 2 HG2 0.04 0.11 -0.09 -0.04 1.46 1.48 1wo8B1 LYS 2 HG3 0.05 -0.06 0.03 -0.04 1.46 1.44 1wo8B1 LYS 2 HD2 0.08 -0.06 -0.07 -0.04 1.69 1.60 1wo8B1 LYS 2 HD3 0.07 0.05 -0.37 -0.04 1.68 1.40 1wo8B1 LYS 2 HE2 0.04 0.29 0.03 -0.04 2.99 3.31 1wo8B1 LYS 2 HE3 0.05 -0.08 0.01 -0.04 2.99 2.92 1wo8B1 ALA 3 H 0.05 0.53 0.36 -0.55 8.40 8.80 1wo8B1 ALA 3 HA 0.11 0.34 0.89 -0.75 4.34 4.92 1wo8B1 ALA 3 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.35 1wo8B1 LEU 4 H 0.06 0.69 0.33 -0.55 8.37 8.90 1wo8B1 LEU 4 HA 0.01 0.14 0.96 -0.75 4.35 4.70 1wo8B1 LEU 4 HB2 0.02 0.01 0.14 -0.04 1.64 1.77 1wo8B1 LEU 4 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.50 1wo8B1 LEU 4 HG -0.11 0.10 -0.10 -0.04 1.64 1.49 1wo8B1 LEU 4 HD13 -0.26 0.00 -0.09 -0.04 0.93 0.54 1wo8B1 LEU 4 HD23 -0.20 -0.01 -0.11 -0.04 0.89 0.53 1wo8B1 ALA 5 H 0.00 0.60 0.33 -0.55 8.40 8.79 1wo8B1 ALA 5 HA -0.01 0.27 0.92 -0.75 4.34 4.77 1wo8B1 ALA 5 HB3 -0.03 -0.03 -0.01 -0.04 1.41 1.30 1wo8B1 LEU 6 H -0.03 0.84 0.47 -0.55 8.37 9.10 1wo8B1 LEU 6 HA -0.04 0.24 1.04 -0.75 4.35 4.83 1wo8B1 LEU 6 HB2 -0.00 -0.05 0.08 -0.04 1.64 1.64 1wo8B1 LEU 6 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.52 1wo8B1 LEU 6 HG 0.03 0.09 -0.33 -0.04 1.64 1.38 1wo8B1 LEU 6 HD13 0.07 0.00 -0.13 -0.04 0.93 0.84 1wo8B1 LEU 6 HD23 0.08 0.03 -0.13 -0.04 0.89 0.82 1wo8B1 ILE 7 H -0.12 0.86 0.39 -0.55 8.25 8.83 1wo8B1 ILE 7 HA -0.18 0.02 0.98 -0.75 4.18 4.24 1wo8B1 ILE 7 HB -0.92 0.03 0.02 -0.04 1.89 0.98 1wo8B1 ILE 7 HG12 -0.28 -0.08 -0.18 -0.04 1.49 0.90 1wo8B1 ILE 7 HG13 -0.26 0.04 -0.55 -0.04 1.21 0.40 1wo8B1 ILE 7 HG23 -0.73 -0.04 -0.15 -0.04 0.93 -0.03 1wo8B1 ILE 7 HD13 -0.49 0.01 -0.17 -0.04 0.88 0.19 1wo8B1 ALA 8 H -0.07 0.13 0.11 -0.55 8.40 8.02 1wo8B1 ALA 8 HA 0.04 0.28 0.85 -0.75 4.34 4.76 1wo8B1 ALA 8 HB3 0.02 0.02 -0.18 -0.04 1.41 1.23 1wo8B1 HIS 9 H 0.13 0.64 0.20 -0.55 8.41 8.83 1wo8B1 HIS 9 HA 0.13 0.04 0.57 -0.75 4.63 4.61 1wo8B1 HIS 9 HB2 0.10 0.09 0.14 -0.04 3.26 3.55 1wo8B1 HIS 9 HB3 0.09 -0.03 0.11 -0.04 3.20 3.33 1wo8B1 HIS 9 HD2 0.30 -0.04 -0.07 -0.04 6.97 7.12 1wo8B1 HIS 9 HE1 -0.06 0.10 -0.01 -0.04 7.75 7.74 1wo8B1 ASP 10 H 0.13 0.15 0.17 -0.55 8.40 8.30 1wo8B1 ASP 10 HA 0.07 0.09 0.33 -0.75 4.63 4.36 1wo8B1 ASP 10 HB2 0.05 -0.02 0.14 -0.04 2.71 2.84 1wo8B1 ASP 10 HB3 0.04 0.10 0.02 -0.04 2.70 2.82 1wo8B1 ALA 11 H 0.08 0.08 -0.18 -0.55 8.40 7.83 1wo8B1 ALA 11 HA 0.04 0.13 0.41 -0.75 4.34 4.17 1wo8B1 ALA 11 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 1wo8B1 LYS 12 H 0.09 0.53 -0.50 -0.55 8.42 7.98 1wo8B1 LYS 12 HA 0.04 0.19 0.91 -0.75 4.32 4.71 1wo8B1 LYS 12 HB2 0.06 0.10 -0.01 -0.04 1.87 1.99 1wo8B1 LYS 12 HB3 0.02 -0.07 0.09 -0.04 1.79 1.80 1wo8B1 LYS 12 HG2 0.07 -0.18 -0.38 -0.04 1.46 0.94 1wo8B1 LYS 12 HG3 0.03 0.14 -0.44 -0.04 1.46 1.16 1wo8B1 LYS 12 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1wo8B1 LYS 12 HD3 0.03 0.12 -0.18 -0.04 1.68 1.61 1wo8B1 LYS 12 HE2 0.03 -0.11 -0.04 -0.04 2.99 2.83 1wo8B1 LYS 12 HE3 0.01 0.21 0.06 -0.04 2.99 3.23 1wo8B1 LYS 13 H 0.05 0.46 -0.15 -0.55 8.42 8.23 1wo8B1 LYS 13 HA 0.04 0.04 0.39 -0.75 4.32 4.04 1wo8B1 LYS 13 HB2 0.04 0.16 0.13 -0.04 1.87 2.16 1wo8B1 LYS 13 HB3 0.03 0.03 -0.05 -0.04 1.79 1.76 1wo8B1 LYS 13 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.34 1wo8B1 LYS 13 HG3 0.06 0.07 -0.32 -0.04 1.46 1.23 1wo8B1 LYS 13 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 1wo8B1 LYS 13 HD3 0.03 0.06 -0.07 -0.04 1.68 1.65 1wo8B1 LYS 13 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.89 1wo8B1 LYS 13 HE3 0.02 -0.08 -0.16 -0.04 2.99 2.74 1wo8B1 ASP 14 H 0.03 0.20 -0.14 -0.55 8.40 7.94 1wo8B1 ASP 14 HA 0.03 0.11 0.38 -0.75 4.63 4.40 1wo8B1 ASP 14 HB2 0.03 -0.00 0.03 -0.04 2.71 2.73 1wo8B1 ASP 14 HB3 0.03 0.06 -0.02 -0.04 2.70 2.73 1wo8B1 GLU 15 H 0.04 0.07 -0.41 -0.55 8.60 7.75 1wo8B1 GLU 15 HA 0.06 0.07 0.37 -0.75 4.29 4.03 1wo8B1 GLU 15 HB2 0.03 -0.00 0.09 -0.04 2.09 2.16 1wo8B1 GLU 15 HB3 0.03 0.20 0.12 -0.04 1.99 2.30 1wo8B1 GLU 15 HG2 0.01 0.01 -0.18 -0.04 2.34 2.15 1wo8B1 GLU 15 HG3 0.04 0.02 0.03 -0.04 2.34 2.39 1wo8B1 MET 16 H 0.04 0.43 -0.18 -0.55 8.47 8.22 1wo8B1 MET 16 HA 0.06 0.02 0.36 -0.75 4.52 4.21 1wo8B1 MET 16 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 1wo8B1 MET 16 HB3 0.04 0.09 0.12 -0.04 2.03 2.24 1wo8B1 MET 16 HG2 0.02 -0.08 -0.19 -0.04 2.63 2.35 1wo8B1 MET 16 HG3 0.08 0.06 -0.35 -0.04 2.56 2.30 1wo8B1 MET 16 HE3 -0.05 -0.02 -0.17 -0.04 2.10 1.82 1wo8B1 VAL 17 H 0.06 0.57 -0.15 -0.55 8.24 8.17 1wo8B1 VAL 17 HA 0.07 0.03 0.32 -0.75 4.13 3.79 1wo8B1 VAL 17 HB 0.04 0.07 0.15 -0.04 2.12 2.35 1wo8B1 VAL 17 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 1wo8B1 VAL 17 HG23 0.04 0.05 -0.08 -0.04 0.95 0.91 1wo8B1 ALA 18 H 0.07 0.54 -0.11 -0.55 8.40 8.35 1wo8B1 ALA 18 HA 0.03 0.04 0.39 -0.75 4.34 4.05 1wo8B1 ALA 18 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 1wo8B1 PHE 19 H 0.24 0.45 -0.32 -0.55 8.34 8.15 1wo8B1 PHE 19 HA 0.08 0.00 0.46 -0.75 4.62 4.41 1wo8B1 PHE 19 HB2 0.07 -0.03 0.08 -0.04 3.15 3.23 1wo8B1 PHE 19 HB3 0.06 0.15 0.17 -0.04 3.06 3.40 1wo8B1 PHE 19 HD2 0.11 0.02 -0.14 -0.04 7.28 7.23 1wo8B1 PHE 19 HE2 -0.01 0.01 -0.22 -0.04 7.38 7.12 1wo8B1 PHE 19 HZ -0.12 0.07 -0.10 -0.04 7.32 7.13 1wo8B1 CYS 20 H 0.22 0.59 -0.10 -0.55 8.50 8.66 1wo8B1 CYS 20 HA -0.00 0.03 0.37 -0.75 4.58 4.22 1wo8B1 CYS 20 HB2 0.09 0.10 0.09 -0.04 2.97 3.21 1wo8B1 CYS 20 HB3 0.06 -0.01 -0.09 -0.04 2.97 2.89 1wo8B1 LEU 21 H 0.02 0.59 -0.11 -0.55 8.37 8.33 1wo8B1 LEU 21 HA -0.02 0.06 0.52 -0.75 4.35 4.16 1wo8B1 LEU 21 HB2 0.01 0.14 0.13 -0.04 1.64 1.87 1wo8B1 LEU 21 HB3 -0.03 0.02 0.03 -0.04 1.64 1.62 1wo8B1 LEU 21 HG -0.02 -0.05 -0.01 -0.04 1.64 1.52 1wo8B1 LEU 21 HD13 -0.01 0.00 0.08 -0.04 0.93 0.96 1wo8B1 LEU 21 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1wo8B1 ARG 22 H -0.12 0.53 -0.21 -0.55 8.46 8.11 1wo8B1 ARG 22 HA -0.18 0.02 0.47 -0.75 4.34 3.90 1wo8B1 ARG 22 HB2 -0.16 0.05 0.15 -0.04 1.90 1.90 1wo8B1 ARG 22 HB3 -0.46 0.10 0.15 -0.04 1.80 1.55 1wo8B1 ARG 22 HG2 -0.72 -0.01 -0.07 -0.04 1.67 0.83 1wo8B1 ARG 22 HG3 -0.25 -0.02 0.09 -0.04 1.67 1.45 1wo8B1 ARG 22 HD2 -0.11 -0.04 -0.00 -0.04 3.22 3.03 1wo8B1 ARG 22 HD3 -0.09 -0.02 -0.00 -0.04 3.22 3.07 1wo8B1 HIS 23 H -0.24 0.36 -0.36 -0.55 8.41 7.63 1wo8B1 HIS 23 HA -0.13 0.16 0.91 -0.75 4.63 4.82 1wo8B1 HIS 23 HB2 -0.50 0.08 0.06 -0.04 3.26 2.86 1wo8B1 HIS 23 HB3 -0.22 -0.09 0.16 -0.04 3.20 3.00 1wo8B1 HIS 23 HD2 -1.66 0.07 -0.01 -0.04 6.97 5.33 1wo8B1 HIS 23 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.59 1wo8B1 LYS 24 H -0.06 0.33 -0.37 -0.55 8.42 7.76 1wo8B1 LYS 24 HA 0.00 0.04 0.36 -0.75 4.32 3.97 1wo8B1 LYS 24 HB2 -0.02 0.13 0.22 -0.04 1.87 2.16 1wo8B1 LYS 24 HB3 -0.02 -0.06 0.12 -0.04 1.79 1.79 1wo8B1 LYS 24 HG2 0.00 -0.04 -0.27 -0.04 1.46 1.11 1wo8B1 LYS 24 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.37 1wo8B1 LYS 24 HD2 -0.00 0.01 0.09 -0.04 1.69 1.75 1wo8B1 LYS 24 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 1wo8B1 LYS 24 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.82 1wo8B1 LYS 24 HE3 0.00 0.10 -0.01 -0.04 2.99 3.05 1wo8B1 ASP 25 H -0.01 0.13 -0.18 -0.55 8.40 7.80 1wo8B1 ASP 25 HA 0.01 0.09 0.38 -0.75 4.63 4.36 1wo8B1 ASP 25 HB2 0.00 -0.01 0.05 -0.04 2.71 2.71 1wo8B1 ASP 25 HB3 0.01 0.05 -0.03 -0.04 2.70 2.68 1wo8B1 VAL 26 H 0.04 0.16 -0.23 -0.55 8.24 7.66 1wo8B1 VAL 26 HA 0.07 0.12 0.49 -0.75 4.13 4.06 1wo8B1 VAL 26 HB 0.03 0.05 0.10 -0.04 2.12 2.26 1wo8B1 VAL 26 HG13 0.05 0.02 -0.10 -0.04 0.97 0.90 1wo8B1 VAL 26 HG23 0.04 -0.02 0.02 -0.04 0.95 0.95 1wo8B1 LEU 27 H 0.05 0.48 -0.05 -0.55 8.37 8.30 1wo8B1 LEU 27 HA 0.10 0.04 0.35 -0.75 4.35 4.09 1wo8B1 LEU 27 HB2 0.04 0.11 0.04 -0.04 1.64 1.80 1wo8B1 LEU 27 HB3 0.06 -0.05 -0.02 -0.04 1.64 1.59 1wo8B1 LEU 27 HG 0.01 0.13 -0.00 -0.04 1.64 1.74 1wo8B1 LEU 27 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.82 1wo8B1 LEU 27 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1wo8B1 ALA 28 H 0.06 0.36 -0.38 -0.55 8.40 7.89 1wo8B1 ALA 28 HA 0.04 0.00 0.43 -0.75 4.34 4.07 1wo8B1 ALA 28 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 1wo8B1 ARG 29 H 0.10 0.36 -0.46 -0.55 8.46 7.91 1wo8B1 ARG 29 HA -0.07 0.02 0.52 -0.75 4.34 4.06 1wo8B1 ARG 29 HB2 0.02 0.18 0.09 -0.04 1.90 2.15 1wo8B1 ARG 29 HB3 -0.23 -0.06 0.13 -0.04 1.80 1.59 1wo8B1 ARG 29 HG2 -0.03 -0.08 -0.01 -0.04 1.67 1.51 1wo8B1 ARG 29 HG3 0.02 0.20 0.12 -0.04 1.67 1.97 1wo8B1 ARG 29 HD2 -0.06 -0.05 0.04 -0.04 3.22 3.10 1wo8B1 ARG 29 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 1wo8B1 TYR 30 H 0.19 0.38 -0.40 -0.55 8.29 7.91 1wo8B1 TYR 30 HA -0.00 0.24 1.02 -0.75 4.56 5.06 1wo8B1 TYR 30 HB2 0.02 -0.05 -0.01 -0.04 3.06 2.97 1wo8B1 TYR 30 HB3 0.01 0.08 0.05 -0.04 2.98 3.08 1wo8B1 TYR 30 HD2 0.00 0.13 -0.07 -0.04 7.15 7.17 1wo8B1 TYR 30 HE2 -0.03 -0.02 -0.07 -0.04 6.85 6.68 1wo8B1 PRO 31 HA 0.05 0.04 0.55 -0.51 4.44 4.57 1wo8B1 PRO 31 HB2 0.05 -0.08 0.02 -0.04 2.28 2.23 1wo8B1 PRO 31 HB3 0.03 -0.04 0.08 -0.04 2.02 2.06 1wo8B1 PRO 31 HG2 0.04 0.32 -0.02 -0.04 2.03 2.32 1wo8B1 PRO 31 HG3 0.02 -0.02 0.03 -0.04 2.03 2.02 1wo8B1 PRO 31 HD2 0.16 0.27 0.19 -0.04 3.68 4.26 1wo8B1 PRO 31 HD3 0.04 0.15 0.19 -0.04 3.65 3.99 1wo8B1 LEU 32 H 0.04 0.21 0.31 -0.55 8.37 8.38 1wo8B1 LEU 32 HA 0.05 0.25 1.11 -0.75 4.35 5.01 1wo8B1 LEU 32 HB2 0.03 0.06 0.21 -0.04 1.64 1.90 1wo8B1 LEU 32 HB3 0.04 -0.11 0.02 -0.04 1.64 1.55 1wo8B1 LEU 32 HG 0.07 0.28 -0.04 -0.04 1.64 1.91 1wo8B1 LEU 32 HD13 0.05 -0.04 -0.18 -0.04 0.93 0.71 1wo8B1 LEU 32 HD23 0.07 0.02 -0.10 -0.04 0.89 0.83 1wo8B1 LEU 33 H 0.01 0.66 0.39 -0.55 8.37 8.89 1wo8B1 LEU 33 HA -0.00 0.29 0.95 -0.75 4.35 4.83 1wo8B1 LEU 33 HB2 0.00 0.07 -0.19 -0.04 1.64 1.48 1wo8B1 LEU 33 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 1wo8B1 LEU 33 HG -0.02 -0.11 -0.21 -0.04 1.64 1.26 1wo8B1 LEU 33 HD13 -0.01 0.06 -0.07 -0.04 0.93 0.87 1wo8B1 LEU 33 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1wo8B1 ALA 34 H -0.02 0.69 0.30 -0.55 8.40 8.83 1wo8B1 ALA 34 HA -0.06 0.14 0.80 -0.75 4.34 4.47 1wo8B1 ALA 34 HB3 -0.02 -0.03 -0.07 -0.04 1.41 1.25 1wo8B1 THR 35 H -0.09 0.21 0.22 -0.55 8.28 8.06 1wo8B1 THR 35 HA -0.06 0.17 0.44 -0.75 4.39 4.19 1wo8B1 THR 35 HB -0.08 -0.17 0.13 -0.04 4.32 4.16 1wo8B1 THR 35 HG23 -0.14 0.02 -0.10 -0.04 1.22 0.97 1wo8B1 GLY 36 H -0.04 0.38 -0.34 -0.55 8.43 7.88 1wo8B1 GLY 36 HA2 -0.02 0.26 0.33 -0.51 4.01 4.07 1wo8B1 GLY 36 HA3 -0.02 -0.12 0.29 -0.51 4.01 3.65 1wo8B1 THR 37 H -0.02 -0.00 0.04 -0.55 8.28 7.76 1wo8B1 THR 37 HA -0.00 0.15 0.49 -0.75 4.39 4.27 1wo8B1 THR 37 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 1wo8B1 THR 37 HG23 0.01 0.03 -0.03 -0.04 1.22 1.18 1wo8B1 THR 38 H -0.01 0.01 -0.17 -0.55 8.28 7.56 1wo8B1 THR 38 HA 0.01 0.04 0.37 -0.75 4.39 4.05 1wo8B1 THR 38 HB -0.04 0.11 0.10 -0.04 4.32 4.46 1wo8B1 THR 38 HG23 -0.01 0.02 -0.26 -0.04 1.22 0.93 1wo8B1 GLY 39 H -0.01 0.60 -0.29 -0.55 8.43 8.18 1wo8B1 GLY 39 HA2 0.00 0.04 0.25 -0.51 4.01 3.80 1wo8B1 GLY 39 HA3 -0.00 0.13 0.11 -0.51 4.01 3.73 1wo8B1 ALA 40 H -0.00 0.31 -0.19 -0.55 8.40 7.98 1wo8B1 ALA 40 HA 0.00 0.07 0.43 -0.75 4.34 4.10 1wo8B1 ALA 40 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 1wo8B1 ARG 41 H 0.01 0.56 -0.07 -0.55 8.46 8.40 1wo8B1 ARG 41 HA 0.01 0.02 0.36 -0.75 4.34 3.98 1wo8B1 ARG 41 HB2 0.02 0.10 0.11 -0.04 1.90 2.09 1wo8B1 ARG 41 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 1wo8B1 ARG 41 HG2 0.01 0.07 0.06 -0.04 1.67 1.77 1wo8B1 ARG 41 HG3 0.02 -0.12 -0.04 -0.04 1.67 1.49 1wo8B1 ARG 41 HD2 0.01 0.04 -0.00 -0.04 3.22 3.23 1wo8B1 ARG 41 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1wo8B1 ILE 42 H 0.02 0.43 -0.34 -0.55 8.25 7.81 1wo8B1 ILE 42 HA 0.03 0.02 0.40 -0.75 4.18 3.87 1wo8B1 ILE 42 HB 0.02 0.11 0.07 -0.04 1.89 2.05 1wo8B1 ILE 42 HG12 0.06 -0.05 -0.14 -0.04 1.49 1.31 1wo8B1 ILE 42 HG13 0.03 0.20 -0.01 -0.04 1.21 1.39 1wo8B1 ILE 42 HG23 0.04 -0.00 -0.23 -0.04 0.93 0.69 1wo8B1 ILE 42 HD13 0.04 -0.03 -0.20 -0.04 0.88 0.65 1wo8B1 GLN 43 H 0.01 0.60 -0.03 -0.55 8.47 8.51 1wo8B1 GLN 43 HA 0.01 0.08 0.38 -0.75 4.36 4.07 1wo8B1 GLN 43 HB2 0.01 0.01 0.16 -0.04 2.15 2.29 1wo8B1 GLN 43 HB3 0.01 -0.00 0.04 -0.04 2.02 2.02 1wo8B1 GLN 43 HG2 0.01 0.02 0.08 -0.04 2.40 2.47 1wo8B1 GLN 43 HG3 0.01 0.49 0.16 -0.04 2.39 3.01 1wo8B1 GLN 43 HE21 0.00 -0.07 0.05 -0.04 6.97 6.92 1wo8B1 GLN 43 HE22 0.01 -0.07 0.15 -0.04 7.69 7.73 1wo8B1 GLU 44 H 0.01 0.56 -0.15 -0.55 8.60 8.47 1wo8B1 GLU 44 HA 0.01 0.02 0.37 -0.75 4.29 3.94 1wo8B1 GLU 44 HB2 0.01 0.08 0.10 -0.04 2.09 2.24 1wo8B1 GLU 44 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.90 1wo8B1 GLU 44 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1wo8B1 GLU 44 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 1wo8B1 ALA 45 H 0.02 0.33 -0.32 -0.55 8.40 7.88 1wo8B1 ALA 45 HA 0.01 0.15 0.81 -0.75 4.34 4.55 1wo8B1 ALA 45 HB3 0.02 -0.02 0.08 -0.04 1.41 1.44 1wo8B1 THR 46 H 0.01 0.30 -0.03 -0.55 8.28 8.02 1wo8B1 THR 46 HA 0.01 0.24 1.08 -0.75 4.39 4.96 1wo8B1 THR 46 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1wo8B1 THR 46 HG23 0.02 -0.01 -0.28 -0.04 1.22 0.91 1wo8B1 GLY 47 H 0.01 0.55 0.21 -0.55 8.43 8.65 1wo8B1 GLY 47 HA2 0.01 0.04 0.36 -0.51 4.01 3.90 1wo8B1 GLY 47 HA3 0.01 0.06 0.50 -0.51 4.01 4.07 1wo8B1 LEU 48 H 0.01 -0.05 -0.46 -0.55 8.37 7.33 1wo8B1 LEU 48 HA 0.02 0.11 0.35 -0.75 4.35 4.07 1wo8B1 LEU 48 HB2 0.03 -0.11 -0.16 -0.04 1.64 1.36 1wo8B1 LEU 48 HB3 0.03 0.09 -0.18 -0.04 1.64 1.54 1wo8B1 LEU 48 HG 0.02 0.01 -0.14 -0.04 1.64 1.49 1wo8B1 LEU 48 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.79 1wo8B1 LEU 48 HD23 0.03 0.06 -0.09 -0.04 0.89 0.84 1wo8B1 ALA 49 H 0.02 0.21 0.12 -0.55 8.40 8.20 1wo8B1 ALA 49 HA 0.01 0.07 0.62 -0.75 4.34 4.28 1wo8B1 ALA 49 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1wo8B1 VAL 50 H 0.01 0.23 0.11 -0.55 8.24 8.04 1wo8B1 VAL 50 HA 0.02 0.24 0.93 -0.75 4.13 4.57 1wo8B1 VAL 50 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 1wo8B1 VAL 50 HG13 0.01 -0.02 -0.38 -0.04 0.97 0.54 1wo8B1 VAL 50 HG23 0.02 0.03 -0.40 -0.04 0.95 0.56 1wo8B1 GLU 51 H 0.01 0.77 0.22 -0.55 8.60 9.05 1wo8B1 GLU 51 HA 0.00 0.04 0.64 -0.75 4.29 4.23 1wo8B1 GLU 51 HB2 0.01 0.05 0.13 -0.04 2.09 2.23 1wo8B1 GLU 51 HB3 0.00 0.02 0.27 -0.04 1.99 2.24 1wo8B1 GLU 51 HG2 -0.00 -0.03 -0.22 -0.04 2.34 2.04 1wo8B1 GLU 51 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1wo8B1 ARG 52 H -0.00 0.16 0.20 -0.55 8.46 8.26 1wo8B1 ARG 52 HA -0.01 0.26 0.87 -0.75 4.34 4.71 1wo8B1 ARG 52 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 1wo8B1 ARG 52 HB3 -0.01 0.01 0.00 -0.04 1.80 1.75 1wo8B1 ARG 52 HG2 -0.01 -0.07 -0.13 -0.04 1.67 1.42 1wo8B1 ARG 52 HG3 -0.00 0.13 -0.19 -0.04 1.67 1.57 1wo8B1 ARG 52 HD2 -0.00 0.01 -0.15 -0.04 3.22 3.04 1wo8B1 ARG 52 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1wo8B1 VAL 53 H -0.03 0.44 0.26 -0.55 8.24 8.36 1wo8B1 VAL 53 HA -0.02 0.23 0.81 -0.75 4.13 4.40 1wo8B1 VAL 53 HB -0.03 -0.17 0.18 -0.04 2.12 2.07 1wo8B1 VAL 53 HG13 -0.02 0.04 -0.17 -0.04 0.97 0.78 1wo8B1 VAL 53 HG23 -0.04 0.09 -0.11 -0.04 0.95 0.84 1wo8B1 LEU 54 H -0.03 0.15 0.11 -0.55 8.37 8.05 1wo8B1 LEU 54 HA -0.02 0.15 0.46 -0.75 4.35 4.18 1wo8B1 LEU 54 HB2 -0.03 -0.07 -0.11 -0.04 1.64 1.40 1wo8B1 LEU 54 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.54 1wo8B1 LEU 54 HG -0.02 0.01 0.02 -0.04 1.64 1.62 1wo8B1 LEU 54 HD13 -0.01 0.07 -0.07 -0.04 0.93 0.87 1wo8B1 LEU 54 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 1wo8B1 SER 55 H -0.04 0.22 0.21 -0.55 8.46 8.30 1wo8B1 SER 55 HA -0.06 -0.01 0.59 -0.75 4.49 4.26 1wo8B1 SER 55 HB2 -0.06 0.01 0.20 -0.04 3.95 4.06 1wo8B1 SER 55 HB3 -0.03 0.12 0.20 -0.04 3.93 4.18 1wo8B1 GLY 56 H -0.12 0.16 0.19 -0.55 8.43 8.12 1wo8B1 GLY 56 HA2 -0.15 -0.05 0.41 -0.51 4.01 3.70 1wo8B1 GLY 56 HA3 -0.34 0.12 0.35 -0.51 4.01 3.63 1wo8B1 PRO 57 HA -0.10 0.08 0.41 -0.51 4.44 4.31 1wo8B1 PRO 57 HB2 -0.05 0.04 0.01 -0.04 2.28 2.25 1wo8B1 PRO 57 HB3 0.01 0.11 0.09 -0.04 2.02 2.19 1wo8B1 PRO 57 HG2 -0.03 0.10 0.09 -0.04 2.03 2.14 1wo8B1 PRO 57 HG3 -0.06 0.03 0.09 -0.04 2.03 2.04 1wo8B1 PRO 57 HD2 -0.13 0.01 0.07 -0.04 3.68 3.59 1wo8B1 PRO 57 HD3 -0.34 0.04 0.19 -0.04 3.65 3.51 1wo8B1 LEU 58 H -0.08 0.02 -0.50 -0.55 8.37 7.27 1wo8B1 LEU 58 HA -0.02 0.24 0.69 -0.75 4.35 4.51 1wo8B1 LEU 58 HB2 -0.03 -0.15 0.08 -0.04 1.64 1.50 1wo8B1 LEU 58 HB3 -0.02 0.09 0.15 -0.04 1.64 1.81 1wo8B1 LEU 58 HG -0.03 -0.12 -0.03 -0.04 1.64 1.42 1wo8B1 LEU 58 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.92 1wo8B1 LEU 58 HD23 -0.01 0.05 -0.05 -0.04 0.89 0.84 1wo8B1 GLY 59 H -0.06 0.33 -0.19 -0.55 8.43 7.96 1wo8B1 GLY 59 HA2 -0.00 0.02 0.29 -0.51 4.01 3.80 1wo8B1 GLY 59 HA3 -0.01 0.31 0.96 -0.51 4.01 4.76 1wo8B1 GLY 60 H -0.05 0.55 -0.06 -0.55 8.43 8.32 1wo8B1 GLY 60 HA2 -0.04 0.00 0.32 -0.51 4.01 3.79 1wo8B1 GLY 60 HA3 -0.06 0.24 0.09 -0.51 4.01 3.77 1wo8B1 ASP 61 H -0.03 0.11 -0.25 -0.55 8.40 7.68 1wo8B1 ASP 61 HA -0.05 0.08 0.35 -0.75 4.63 4.26 1wo8B1 ASP 61 HB2 0.07 -0.01 -0.05 -0.04 2.71 2.67 1wo8B1 ASP 61 HB3 0.09 0.16 -0.12 -0.04 2.70 2.79 1wo8B1 LEU 62 H 0.00 0.31 -0.28 -0.55 8.37 7.86 1wo8B1 LEU 62 HA 0.02 0.11 0.52 -0.75 4.35 4.24 1wo8B1 LEU 62 HB2 0.01 0.15 0.09 -0.04 1.64 1.85 1wo8B1 LEU 62 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 1wo8B1 LEU 62 HG 0.02 -0.09 0.04 -0.04 1.64 1.57 1wo8B1 LEU 62 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 1wo8B1 LEU 62 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1wo8B1 GLN 63 H -0.01 0.26 -0.14 -0.55 8.47 8.03 1wo8B1 GLN 63 HA -0.01 0.11 0.45 -0.75 4.36 4.16 1wo8B1 GLN 63 HB2 -0.02 0.05 0.15 -0.04 2.15 2.28 1wo8B1 GLN 63 HB3 -0.02 0.05 -0.01 -0.04 2.02 2.01 1wo8B1 GLN 63 HG2 -0.01 0.07 0.01 -0.04 2.40 2.43 1wo8B1 GLN 63 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.37 1wo8B1 GLN 63 HE21 -0.01 -0.03 0.03 -0.04 6.97 6.92 1wo8B1 GLN 63 HE22 -0.01 0.10 0.00 -0.04 7.69 7.74 1wo8B1 ILE 64 H -0.03 0.41 -0.18 -0.55 8.25 7.91 1wo8B1 ILE 64 HA -0.02 0.11 0.38 -0.75 4.18 3.89 1wo8B1 ILE 64 HB -0.05 0.02 0.03 -0.04 1.89 1.86 1wo8B1 ILE 64 HG12 -0.04 0.05 -0.15 -0.04 1.49 1.31 1wo8B1 ILE 64 HG13 -0.05 0.06 -0.07 -0.04 1.21 1.11 1wo8B1 ILE 64 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.65 1wo8B1 ILE 64 HD13 -0.11 -0.04 -0.24 -0.04 0.88 0.45 1wo8B1 GLY 65 H -0.00 0.39 -0.27 -0.55 8.43 8.00 1wo8B1 GLY 65 HA2 0.01 0.06 0.37 -0.51 4.01 3.93 1wo8B1 GLY 65 HA3 0.01 0.05 0.28 -0.51 4.01 3.85 1wo8B1 ALA 66 H -0.01 0.47 -0.33 -0.55 8.40 7.98 1wo8B1 ALA 66 HA -0.02 0.04 0.42 -0.75 4.34 4.02 1wo8B1 ALA 66 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1wo8B1 ARG 67 H -0.02 0.35 -0.30 -0.55 8.46 7.94 1wo8B1 ARG 67 HA -0.03 0.06 0.37 -0.75 4.34 3.99 1wo8B1 ARG 67 HB2 -0.02 0.09 0.06 -0.04 1.90 1.99 1wo8B1 ARG 67 HB3 -0.01 0.00 -0.10 -0.04 1.80 1.64 1wo8B1 ARG 67 HG2 -0.01 -0.00 -0.03 -0.04 1.67 1.58 1wo8B1 ARG 67 HG3 -0.02 0.09 0.03 -0.04 1.67 1.74 1wo8B1 ARG 67 HD2 -0.01 -0.07 -0.11 -0.04 3.22 2.99 1wo8B1 ARG 67 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.13 1wo8B1 VAL 68 H -0.03 0.39 -0.31 -0.55 8.24 7.73 1wo8B1 VAL 68 HA -0.04 0.01 0.38 -0.75 4.13 3.73 1wo8B1 VAL 68 HB -0.02 0.08 0.11 -0.04 2.12 2.24 1wo8B1 VAL 68 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 1wo8B1 VAL 68 HG23 0.00 0.05 -0.10 -0.04 0.95 0.86 1wo8B1 ALA 69 H -0.12 0.52 -0.18 -0.55 8.40 8.07 1wo8B1 ALA 69 HA -1.08 0.06 0.37 -0.75 4.34 2.94 1wo8B1 ALA 69 HB3 -0.08 0.00 0.10 -0.04 1.41 1.39 1wo8B1 GLU 70 H -0.12 0.26 -0.46 -0.55 8.60 7.74 1wo8B1 GLU 70 HA -0.07 0.08 0.55 -0.75 4.29 4.09 1wo8B1 GLU 70 HB2 -0.05 0.02 0.10 -0.04 2.09 2.12 1wo8B1 GLU 70 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 1wo8B1 GLU 70 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.24 1wo8B1 GLU 70 HG3 -0.04 -0.00 -0.05 -0.04 2.34 2.20 1wo8B1 GLY 71 H -0.15 0.41 -0.50 -0.55 8.43 7.65 1wo8B1 GLY 71 HA2 -0.02 0.11 0.32 -0.51 4.01 3.90 1wo8B1 GLY 71 HA3 -0.01 0.05 0.48 -0.51 4.01 4.02 1wo8B1 LYS 72 H -0.03 0.48 -0.05 -0.55 8.42 8.27 1wo8B1 LYS 72 HA 0.01 0.22 0.78 -0.75 4.32 4.57 1wo8B1 LYS 72 HB2 -0.01 -0.03 -0.00 -0.04 1.87 1.79 1wo8B1 LYS 72 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 1wo8B1 LYS 72 HG2 -0.00 0.06 -0.14 -0.04 1.46 1.34 1wo8B1 LYS 72 HG3 -0.01 0.07 -0.33 -0.04 1.46 1.14 1wo8B1 LYS 72 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.53 1wo8B1 LYS 72 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1wo8B1 LYS 72 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1wo8B1 LYS 72 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 1wo8B1 VAL 73 H 0.01 0.22 -0.16 -0.55 8.24 7.76 1wo8B1 VAL 73 HA 0.03 0.15 1.01 -0.75 4.13 4.57 1wo8B1 VAL 73 HB 0.01 0.00 -0.04 -0.04 2.12 2.05 1wo8B1 VAL 73 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.68 1wo8B1 VAL 73 HG23 -0.00 -0.00 -0.43 -0.04 0.95 0.48 1wo8B1 LEU 74 H 0.06 0.71 0.19 -0.55 8.37 8.78 1wo8B1 LEU 74 HA 0.11 0.12 0.56 -0.75 4.35 4.39 1wo8B1 LEU 74 HB2 0.11 -0.02 -0.05 -0.04 1.64 1.64 1wo8B1 LEU 74 HB3 0.05 0.05 -0.03 -0.04 1.64 1.67 1wo8B1 LEU 74 HG 0.22 -0.04 -0.27 -0.04 1.64 1.51 1wo8B1 LEU 74 HD13 0.16 -0.00 0.04 -0.04 0.93 1.09 1wo8B1 LEU 74 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.74 1wo8B1 ALA 75 H 0.04 0.27 0.21 -0.55 8.40 8.38 1wo8B1 ALA 75 HA 0.04 0.25 0.54 -0.75 4.34 4.41 1wo8B1 ALA 75 HB3 0.10 0.01 -0.10 -0.04 1.41 1.38 1wo8B1 VAL 76 H 0.00 0.71 0.27 -0.55 8.24 8.67 1wo8B1 VAL 76 HA 0.00 0.24 1.09 -0.75 4.13 4.71 1wo8B1 VAL 76 HB 0.03 0.02 0.05 -0.04 2.12 2.17 1wo8B1 VAL 76 HG13 0.04 -0.05 -0.31 -0.04 0.97 0.61 1wo8B1 VAL 76 HG23 0.01 0.00 -0.27 -0.04 0.95 0.66 1wo8B1 VAL 77 H -0.01 0.81 0.28 -0.55 8.24 8.76 1wo8B1 VAL 77 HA -0.04 0.09 0.93 -0.75 4.13 4.35 1wo8B1 VAL 77 HB -0.05 0.03 0.23 -0.04 2.12 2.28 1wo8B1 VAL 77 HG13 -0.30 -0.03 -0.13 -0.04 0.97 0.46 1wo8B1 VAL 77 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.77 1wo8B1 PHE 78 H 0.08 0.79 0.13 -0.55 8.34 8.79 1wo8B1 PHE 78 HA -0.11 0.19 0.93 -0.75 4.62 4.88 1wo8B1 PHE 78 HB2 -0.07 0.01 -0.16 -0.04 3.15 2.89 1wo8B1 PHE 78 HB3 -0.09 0.04 0.12 -0.04 3.06 3.09 1wo8B1 PHE 78 HD2 -0.14 0.12 -0.40 -0.04 7.28 6.82 1wo8B1 PHE 78 HE2 -0.46 -0.05 -0.17 -0.04 7.38 6.67 1wo8B1 PHE 78 HZ 0.11 -0.07 -0.11 -0.04 7.32 7.21 1wo8B1 LEU 79 H 0.07 0.52 0.12 -0.55 8.37 8.54 1wo8B1 LEU 79 HA -0.03 0.16 0.41 -0.75 4.35 4.13 1wo8B1 LEU 79 HB2 0.01 -0.08 0.22 -0.04 1.64 1.74 1wo8B1 LEU 79 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.59 1wo8B1 LEU 79 HG -0.10 0.09 -0.11 -0.04 1.64 1.47 1wo8B1 LEU 79 HD13 -0.09 0.00 -0.11 -0.04 0.93 0.68 1wo8B1 LEU 79 HD23 -0.14 -0.01 -0.39 -0.04 0.89 0.30 1wo8B1 GLN 80 H -0.13 0.55 0.35 -0.55 8.47 8.69 1wo8B1 GLN 80 HA -0.34 -0.06 0.64 -0.75 4.36 3.85 1wo8B1 GLN 80 HB2 -0.19 0.06 0.05 -0.04 2.15 2.03 1wo8B1 GLN 80 HB3 -0.18 -0.04 0.01 -0.04 2.02 1.76 1wo8B1 GLN 80 HG2 -1.63 -0.11 -0.14 -0.04 2.40 0.48 1wo8B1 GLN 80 HG3 -0.56 0.38 0.07 -0.04 2.39 2.25 1wo8B1 GLN 80 HE21 -0.43 0.03 -0.05 -0.04 6.97 6.47 1wo8B1 GLN 80 HE22 -1.59 -0.05 -0.06 -0.04 7.69 5.95 1wo8B1 ASP 81 H 0.66 0.12 0.13 -0.55 8.40 8.77 1wo8B1 ASP 81 HA 0.06 0.25 0.83 -0.75 4.63 5.02 1wo8B1 ASP 81 HB2 0.14 -0.10 0.01 -0.04 2.71 2.72 1wo8B1 ASP 81 HB3 0.09 0.02 0.21 -0.04 2.70 2.98 1wo8B1 PRO 82 HA -0.01 0.14 0.49 -0.51 4.44 4.55 1wo8B1 PRO 82 HB2 -0.02 0.06 0.07 -0.04 2.28 2.35 1wo8B1 PRO 82 HB3 -0.03 0.03 0.06 -0.04 2.02 2.05 1wo8B1 PRO 82 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.00 1wo8B1 PRO 82 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1wo8B1 PRO 82 HD2 0.01 0.04 0.26 -0.04 3.68 3.95 1wo8B1 PRO 82 HD3 -0.00 0.33 0.08 -0.04 3.65 4.02 1wo8B1 LEU 83 H 0.00 -0.01 -0.40 -0.55 8.37 7.42 1wo8B1 LEU 83 HA -0.01 0.26 0.81 -0.75 4.35 4.65 1wo8B1 LEU 83 HB2 0.00 -0.05 0.01 -0.04 1.64 1.56 1wo8B1 LEU 83 HB3 -0.00 0.04 0.14 -0.04 1.64 1.77 1wo8B1 LEU 83 HG -0.00 -0.08 -0.10 -0.04 1.64 1.42 1wo8B1 LEU 83 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1wo8B1 LEU 83 HD23 -0.01 0.05 -0.08 -0.04 0.89 0.81 1wo8B1 THR 84 H -0.02 0.33 -0.23 -0.55 8.28 7.81 1wo8B1 THR 84 HA -0.03 0.21 0.91 -0.75 4.39 4.73 1wo8B1 THR 84 HB -0.05 -0.08 0.04 -0.04 4.32 4.18 1wo8B1 THR 84 HG23 -0.06 0.02 -0.10 -0.04 1.22 1.04 1wo8B1 ALA 85 H -0.05 0.18 0.15 -0.55 8.40 8.13 1wo8B1 ALA 85 HA -0.08 0.13 0.75 -0.75 4.34 4.39 1wo8B1 ALA 85 HB3 -0.05 0.02 0.05 -0.04 1.41 1.40 1wo8B1 LYS 86 H -0.15 0.21 0.19 -0.55 8.42 8.11 1wo8B1 LYS 86 HA -0.13 0.30 0.90 -0.75 4.32 4.65 1wo8B1 LYS 86 HB2 -0.43 -0.04 0.11 -0.04 1.87 1.47 1wo8B1 LYS 86 HB3 -0.30 0.07 -0.16 -0.04 1.79 1.37 1wo8B1 LYS 86 HG2 -0.73 -0.15 -0.25 -0.04 1.46 0.29 1wo8B1 LYS 86 HG3 -1.33 -0.03 -0.10 -0.04 1.46 -0.04 1wo8B1 LYS 86 HD2 -0.24 -0.05 0.05 -0.04 1.69 1.40 1wo8B1 LYS 86 HD3 -0.23 0.01 -0.03 -0.04 1.68 1.40 1wo8B1 LYS 86 HE2 -1.11 -0.10 -0.02 -0.04 2.99 1.72 1wo8B1 LYS 86 HE3 -0.48 -0.04 -0.12 -0.04 2.99 2.31 1wo8B1 PRO 87 HA -0.03 0.15 0.52 -0.51 4.44 4.58 1wo8B1 PRO 87 HB2 0.05 0.08 0.06 -0.04 2.28 2.43 1wo8B1 PRO 87 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1wo8B1 PRO 87 HG2 0.19 -0.04 0.10 -0.04 2.03 2.24 1wo8B1 PRO 87 HG3 0.07 0.10 0.11 -0.04 2.03 2.26 1wo8B1 PRO 87 HD2 -0.04 0.05 0.26 -0.04 3.68 3.92 1wo8B1 PRO 87 HD3 -0.02 0.22 0.19 -0.04 3.65 4.00 1wo8B1 HIS 88 H -0.27 0.07 -0.26 -0.55 8.41 7.41 1wo8B1 HIS 88 HA 0.02 0.25 0.75 -0.75 4.63 4.90 1wo8B1 HIS 88 HB2 0.06 -0.06 0.11 -0.04 3.26 3.33 1wo8B1 HIS 88 HB3 0.03 0.15 -0.02 -0.04 3.20 3.32 1wo8B1 HIS 88 HD2 0.18 -0.00 -0.11 -0.04 6.97 7.00 1wo8B1 HIS 88 HE1 -0.05 0.04 0.01 -0.04 7.75 7.71 1wo8B1 GLU 89 H -0.09 0.40 -0.57 -0.55 8.60 7.80 1wo8B1 GLU 89 HA -0.03 -0.01 0.41 -0.75 4.29 3.91 1wo8B1 GLU 89 HB2 -0.09 0.06 0.17 -0.04 2.09 2.19 1wo8B1 GLU 89 HB3 -0.04 0.10 0.09 -0.04 1.99 2.10 1wo8B1 GLU 89 HG2 -0.04 0.06 0.01 -0.04 2.34 2.33 1wo8B1 GLU 89 HG3 -0.02 -0.02 -0.13 -0.04 2.34 2.12 1wo8B1 PRO 90 HA 0.02 0.10 0.48 -0.51 4.44 4.53 1wo8B1 PRO 90 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 1wo8B1 PRO 90 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 1wo8B1 PRO 90 HG2 0.02 0.11 0.08 -0.04 2.03 2.20 1wo8B1 PRO 90 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1wo8B1 PRO 90 HD2 0.04 0.12 0.04 -0.04 3.68 3.83 1wo8B1 PRO 90 HD3 -0.00 0.10 0.09 -0.04 3.65 3.80 1wo8B1 ASP 91 H 0.09 0.16 -0.38 -0.55 8.40 7.72 1wo8B1 ASP 91 HA 0.07 0.08 0.30 -0.75 4.63 4.33 1wo8B1 ASP 91 HB2 0.19 0.19 0.08 -0.04 2.71 3.13 1wo8B1 ASP 91 HB3 0.10 -0.14 -0.03 -0.04 2.70 2.59 1wo8B1 VAL 92 H 0.14 0.38 -0.23 -0.55 8.24 7.98 1wo8B1 VAL 92 HA 0.29 -0.01 0.40 -0.75 4.13 4.05 1wo8B1 VAL 92 HB 0.06 0.17 0.19 -0.04 2.12 2.50 1wo8B1 VAL 92 HG13 -0.13 -0.00 -0.13 -0.04 0.97 0.66 1wo8B1 VAL 92 HG23 0.36 0.05 -0.02 -0.04 0.95 1.30 1wo8B1 GLN 93 H 0.04 0.59 -0.04 -0.55 8.47 8.51 1wo8B1 GLN 93 HA 0.00 0.02 0.40 -0.75 4.36 4.04 1wo8B1 GLN 93 HB2 0.02 0.08 0.14 -0.04 2.15 2.34 1wo8B1 GLN 93 HB3 0.00 0.00 0.02 -0.04 2.02 2.01 1wo8B1 GLN 93 HG2 -0.00 0.10 0.06 -0.04 2.40 2.51 1wo8B1 GLN 93 HG3 -0.01 -0.00 -0.00 -0.04 2.39 2.34 1wo8B1 GLN 93 HE21 -0.05 0.01 -0.04 -0.04 6.97 6.85 1wo8B1 GLN 93 HE22 -0.04 -0.03 -0.03 -0.04 7.69 7.55 1wo8B1 ALA 94 H 0.05 0.56 -0.23 -0.55 8.40 8.23 1wo8B1 ALA 94 HA 0.03 0.04 0.42 -0.75 4.34 4.08 1wo8B1 ALA 94 HB3 0.04 0.01 0.05 -0.04 1.41 1.48 1wo8B1 LEU 95 H 0.08 0.51 -0.17 -0.55 8.37 8.25 1wo8B1 LEU 95 HA 0.06 0.03 0.41 -0.75 4.35 4.10 1wo8B1 LEU 95 HB2 0.09 0.01 0.08 -0.04 1.64 1.78 1wo8B1 LEU 95 HB3 0.17 0.08 0.15 -0.04 1.64 2.00 1wo8B1 LEU 95 HG 0.13 0.03 -0.31 -0.04 1.64 1.45 1wo8B1 LEU 95 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 1wo8B1 LEU 95 HD23 0.07 -0.03 -0.08 -0.04 0.89 0.82 1wo8B1 MET 96 H 0.06 0.49 -0.15 -0.55 8.47 8.33 1wo8B1 MET 96 HA 0.04 0.04 0.39 -0.75 4.52 4.24 1wo8B1 MET 96 HB2 0.00 0.10 0.12 -0.04 2.15 2.33 1wo8B1 MET 96 HB3 -0.01 -0.02 0.01 -0.04 2.03 1.97 1wo8B1 MET 96 HG2 0.03 -0.06 -0.03 -0.04 2.63 2.53 1wo8B1 MET 96 HG3 -0.02 0.22 0.03 -0.04 2.56 2.75 1wo8B1 MET 96 HE3 -0.09 -0.00 -0.07 -0.04 2.10 1.90 1wo8B1 ARG 97 H 0.03 0.48 -0.25 -0.55 8.46 8.16 1wo8B1 ARG 97 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1wo8B1 ARG 97 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 1wo8B1 ARG 97 HB3 0.03 0.08 0.15 -0.04 1.80 2.01 1wo8B1 ARG 97 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.54 1wo8B1 ARG 97 HG3 0.00 -0.03 0.03 -0.04 1.67 1.64 1wo8B1 ARG 97 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1wo8B1 ARG 97 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1wo8B1 VAL 98 H 0.05 0.59 -0.08 -0.55 8.24 8.26 1wo8B1 VAL 98 HA 0.10 0.01 0.42 -0.75 4.13 3.90 1wo8B1 VAL 98 HB 0.07 0.05 0.12 -0.04 2.12 2.32 1wo8B1 VAL 98 HG13 0.15 0.02 -0.08 -0.04 0.97 1.02 1wo8B1 VAL 98 HG23 0.06 0.02 0.03 -0.04 0.95 1.02 1wo8B1 CYS 99 H 0.05 0.43 -0.32 -0.55 8.50 8.11 1wo8B1 CYS 99 HA 0.07 0.03 0.35 -0.75 4.58 4.28 1wo8B1 CYS 99 HB2 0.03 0.08 0.13 -0.04 2.97 3.17 1wo8B1 CYS 99 HB3 0.02 0.24 -0.04 -0.04 2.97 3.14 1wo8B1 ASN 100 H 0.02 0.42 -0.21 -0.55 8.53 8.21 1wo8B1 ASN 100 HA -0.01 0.03 0.44 -0.75 4.76 4.47 1wo8B1 ASN 100 HB2 -0.01 0.13 0.20 -0.04 2.88 3.16 1wo8B1 ASN 100 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.68 1wo8B1 ASN 100 HD21 -0.02 -0.09 -0.03 -0.04 7.03 6.85 1wo8B1 ASN 100 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.64 1wo8B1 VAL 101 H 0.00 0.47 -0.07 -0.55 8.24 8.09 1wo8B1 VAL 101 HA -0.09 -0.02 0.38 -0.75 4.13 3.65 1wo8B1 VAL 101 HB -0.06 0.10 0.15 -0.04 2.12 2.27 1wo8B1 VAL 101 HG13 -0.35 -0.01 -0.08 -0.04 0.97 0.48 1wo8B1 VAL 101 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 1wo8B1 HIS 102 H 0.08 0.44 -0.32 -0.55 8.41 8.06 1wo8B1 HIS 102 HA 0.01 0.13 0.74 -0.75 4.63 4.76 1wo8B1 HIS 102 HB2 0.01 0.03 0.04 -0.04 3.26 3.31 1wo8B1 HIS 102 HB3 0.01 0.01 0.16 -0.04 3.20 3.35 1wo8B1 HIS 102 HD2 0.01 -0.01 0.04 -0.04 6.97 6.96 1wo8B1 HIS 102 HE1 0.01 -0.11 0.02 -0.04 7.75 7.63 1wo8B1 GLY 103 H 0.01 0.33 -0.46 -0.55 8.43 7.76 1wo8B1 GLY 103 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.72 1wo8B1 GLY 103 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 1wo8B1 VAL 104 H 0.04 0.49 -0.17 -0.55 8.24 8.05 1wo8B1 VAL 104 HA 0.02 0.26 0.69 -0.75 4.13 4.35 1wo8B1 VAL 104 HB 0.04 -0.18 0.06 -0.04 2.12 2.00 1wo8B1 VAL 104 HG13 0.03 0.02 -0.37 -0.04 0.97 0.60 1wo8B1 VAL 104 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 1wo8B1 PRO 105 HA -0.13 -0.03 0.42 -0.51 4.44 4.19 1wo8B1 PRO 105 HB2 -0.28 -0.08 -0.02 -0.04 2.28 1.87 1wo8B1 PRO 105 HB3 -0.42 0.03 0.10 -0.04 2.02 1.69 1wo8B1 PRO 105 HG2 -0.06 -0.13 0.25 -0.04 2.03 2.06 1wo8B1 PRO 105 HG3 -0.44 0.05 0.13 -0.04 2.03 1.72 1wo8B1 PRO 105 HD2 0.01 0.35 0.37 -0.04 3.68 4.38 1wo8B1 PRO 105 HD3 -0.12 0.21 0.30 -0.04 3.65 4.00 1wo8B1 LEU 106 H -0.08 0.17 0.19 -0.55 8.37 8.10 1wo8B1 LEU 106 HA -0.02 0.29 1.04 -0.75 4.35 4.91 1wo8B1 LEU 106 HB2 0.00 0.10 -0.10 -0.04 1.64 1.60 1wo8B1 LEU 106 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.66 1wo8B1 LEU 106 HG -0.02 -0.10 -0.48 -0.04 1.64 1.00 1wo8B1 LEU 106 HD13 0.09 0.02 -0.13 -0.04 0.93 0.87 1wo8B1 LEU 106 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 1wo8B1 ALA 107 H -0.02 0.71 0.34 -0.55 8.40 8.88 1wo8B1 ALA 107 HA -0.06 0.10 0.83 -0.75 4.34 4.46 1wo8B1 ALA 107 HB3 -0.07 -0.00 -0.09 -0.04 1.41 1.21 1wo8B1 THR 108 H -0.06 0.13 0.16 -0.55 8.28 7.96 1wo8B1 THR 108 HA -0.08 0.46 0.96 -0.75 4.39 4.97 1wo8B1 THR 108 HB -0.15 -0.04 0.18 -0.04 4.32 4.26 1wo8B1 THR 108 HG23 -0.11 0.03 -0.10 -0.04 1.22 1.00 1wo8B1 ASN 109 H -0.07 0.09 0.06 -0.55 8.53 8.06 1wo8B1 ASN 109 HA -0.06 0.21 0.66 -0.75 4.76 4.82 1wo8B1 ASN 109 HB2 -0.03 -0.05 0.17 -0.04 2.88 2.92 1wo8B1 ASN 109 HB3 -0.05 0.19 -0.01 -0.04 2.79 2.88 1wo8B1 ASN 109 HD21 -0.04 0.07 -0.01 -0.04 7.03 7.02 1wo8B1 ASN 109 HD22 -0.04 0.10 -0.07 -0.04 7.74 7.69 1wo8B1 LEU 110 H -0.04 0.22 0.13 -0.55 8.37 8.14 1wo8B1 LEU 110 HA -0.12 0.11 0.33 -0.75 4.35 3.92 1wo8B1 LEU 110 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 1wo8B1 LEU 110 HB3 0.01 -0.02 0.13 -0.04 1.64 1.72 1wo8B1 LEU 110 HG 0.08 0.02 -0.22 -0.04 1.64 1.48 1wo8B1 LEU 110 HD13 0.10 0.01 -0.00 -0.04 0.93 1.00 1wo8B1 LEU 110 HD23 0.06 0.02 -0.02 -0.04 0.89 0.91 1wo8B1 VAL 111 H -0.01 0.11 -0.08 -0.55 8.24 7.71 1wo8B1 VAL 111 HA 0.04 0.15 0.43 -0.75 4.13 3.99 1wo8B1 VAL 111 HB -0.00 -0.04 0.07 -0.04 2.12 2.10 1wo8B1 VAL 111 HG13 0.01 0.03 -0.09 -0.04 0.97 0.89 1wo8B1 VAL 111 HG23 0.02 0.02 0.04 -0.04 0.95 0.98 1wo8B1 ALA 112 H -0.03 0.04 -0.21 -0.55 8.40 7.66 1wo8B1 ALA 112 HA -0.02 0.13 0.44 -0.75 4.34 4.13 1wo8B1 ALA 112 HB3 -0.05 0.01 0.14 -0.04 1.41 1.48 1wo8B1 ALA 113 H -0.07 0.40 -0.25 -0.55 8.40 7.93 1wo8B1 ALA 113 HA -0.07 0.04 0.39 -0.75 4.34 3.94 1wo8B1 ALA 113 HB3 -0.44 0.04 0.01 -0.04 1.41 0.98 1wo8B1 GLU 114 H 0.07 0.41 -0.18 -0.55 8.60 8.35 1wo8B1 GLU 114 HA 0.19 0.05 0.44 -0.75 4.29 4.21 1wo8B1 GLU 114 HB2 0.09 0.13 0.20 -0.04 2.09 2.47 1wo8B1 GLU 114 HB3 0.11 -0.00 0.00 -0.04 1.99 2.06 1wo8B1 GLU 114 HG2 0.22 0.10 0.04 -0.04 2.34 2.65 1wo8B1 GLU 114 HG3 0.15 -0.05 -0.00 -0.04 2.34 2.40 1wo8B1 ALA 115 H 0.04 0.37 -0.18 -0.55 8.40 8.08 1wo8B1 ALA 115 HA 0.06 0.06 0.45 -0.75 4.34 4.15 1wo8B1 ALA 115 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1wo8B1 LEU 116 H 0.03 0.42 -0.22 -0.55 8.37 8.06 1wo8B1 LEU 116 HA 0.10 0.07 0.45 -0.75 4.35 4.21 1wo8B1 LEU 116 HB2 -0.02 0.02 0.04 -0.04 1.64 1.65 1wo8B1 LEU 116 HB3 0.04 0.04 0.09 -0.04 1.64 1.77 1wo8B1 LEU 116 HG 0.11 0.01 -0.21 -0.04 1.64 1.52 1wo8B1 LEU 116 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 1wo8B1 LEU 116 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.60 1wo8B1 ILE 117 H 0.09 0.64 -0.05 -0.55 8.25 8.38 1wo8B1 ILE 117 HA 0.03 0.05 0.35 -0.75 4.18 3.85 1wo8B1 ILE 117 HB 0.07 0.03 0.08 -0.04 1.89 2.03 1wo8B1 ILE 117 HG12 -0.62 -0.01 -0.02 -0.04 1.49 0.80 1wo8B1 ILE 117 HG13 -0.19 -0.01 -0.03 -0.04 1.21 0.93 1wo8B1 ILE 117 HG23 -0.46 0.03 -0.03 -0.04 0.93 0.43 1wo8B1 ILE 117 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.75 1wo8B1 ALA 118 H 0.06 0.35 -0.42 -0.55 8.40 7.83 1wo8B1 ALA 118 HA 0.03 0.03 0.42 -0.75 4.34 4.07 1wo8B1 ALA 118 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 1wo8B1 TRP 119 H 0.27 0.32 -0.25 -0.55 7.97 7.76 1wo8B1 TRP 119 HA -0.00 0.01 0.42 -0.75 4.62 4.29 1wo8B1 TRP 119 HB2 -0.01 -0.01 0.13 -0.04 3.23 3.30 1wo8B1 TRP 119 HB3 -0.02 0.15 0.20 -0.04 3.23 3.53 1wo8B1 TRP 119 HD1 0.00 -0.04 0.01 -0.04 7.22 7.15 1wo8B1 TRP 119 HE1 0.00 -0.02 -0.02 -0.04 10.20 10.12 1wo8B1 TRP 119 HE3 -0.04 0.04 -0.09 -0.04 7.59 7.47 1wo8B1 TRP 119 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.39 1wo8B1 TRP 119 HZ3 -0.03 0.04 -0.07 -0.04 7.13 7.03 1wo8B1 TRP 119 HH2 0.00 0.07 0.02 -0.04 7.19 7.25 1wo8B1 ILE 120 H 0.20 0.50 -0.13 -0.55 8.25 8.27 1wo8B1 ILE 120 HA -0.44 0.03 0.34 -0.75 4.18 3.36 1wo8B1 ILE 120 HB -0.06 0.04 0.08 -0.04 1.89 1.92 1wo8B1 ILE 120 HG12 0.13 0.00 -0.07 -0.04 1.49 1.51 1wo8B1 ILE 120 HG13 0.39 0.17 0.01 -0.04 1.21 1.73 1wo8B1 ILE 120 HG23 -0.44 0.00 -0.18 -0.04 0.93 0.27 1wo8B1 ILE 120 HD13 -0.01 -0.04 -0.17 -0.04 0.88 0.62 1wo8B1 ARG 121 H -0.03 0.46 -0.22 -0.55 8.46 8.12 1wo8B1 ARG 121 HA 0.02 0.06 0.39 -0.75 4.34 4.05 1wo8B1 ARG 121 HB2 0.00 -0.03 0.12 -0.04 1.90 1.94 1wo8B1 ARG 121 HB3 -0.00 0.06 0.16 -0.04 1.80 1.98 1wo8B1 ARG 121 HG2 0.00 -0.01 -0.18 -0.04 1.67 1.45 1wo8B1 ARG 121 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 1wo8B1 ARG 121 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 1wo8B1 ARG 121 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.16 1wo8B1 LYS 122 H -0.08 0.40 -0.24 -0.55 8.42 7.95 1wo8B1 LYS 122 HA -0.05 -0.03 0.37 -0.75 4.32 3.85 1wo8B1 LYS 122 HB2 -0.03 -0.02 0.13 -0.04 1.87 1.91 1wo8B1 LYS 122 HB3 -0.14 0.11 0.07 -0.04 1.79 1.79 1wo8B1 LYS 122 HG2 -0.07 -0.00 0.04 -0.04 1.46 1.39 1wo8B1 LYS 122 HG3 -0.03 -0.05 0.10 -0.04 1.46 1.43 1wo8B1 LYS 122 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1wo8B1 LYS 122 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 1wo8B1 LYS 122 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 1wo8B1 LYS 122 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1wo8B1 GLY 123 H -0.23 0.27 -0.88 -0.55 8.43 7.04 1wo8B1 GLY 123 HA2 -0.19 0.09 0.60 -0.51 4.01 4.00 1wo8B1 GLY 123 HA3 -0.35 0.01 0.14 -0.51 4.01 3.31