============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 10 0.900 -8.926 -8.428 3.026 -99.200 -91.000 TYR 15 0.840 -1.637 2.312 -8.309 -99.200 -91.000 HIS 34 0.900 0.920 -4.938 11.383 -99.200 -91.000 HIS 44 0.900 12.849 -5.206 15.743 -99.200 -91.000 TRP 51 1.040 9.552 6.163 3.914 -99.200 -91.000 TRP6 51 1.020 9.135 6.072 1.605 -99.200 -91.000 HIS 57 0.900 -10.357 9.292 -2.045 -99.200 -91.000 HIS 59 0.900 -12.809 8.864 -6.572 -99.200 -91.000 HIS 69 0.900 -4.973 5.591 14.303 -99.200 -91.000 TRP 79 1.040 -10.645 4.261 0.347 -99.200 -91.000 TRP6 79 1.020 -8.900 3.078 -0.687 -99.200 -91.000 PHE 87 1.000 -4.941 2.487 1.530 -99.200 -91.000 PHE 89 1.000 5.924 3.143 1.764 -99.200 -91.000 PHE 93 1.000 0.814 12.457 4.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wgrA8 GLY 1 HA2 -0.01 -0.07 0.19 -0.51 4.01 3.61 1wgrA8 GLY 1 HA3 0.01 -0.05 0.11 -0.51 4.01 3.56 1wgrA8 SER 2 H -0.01 0.15 0.03 -0.55 8.46 8.09 1wgrA8 SER 2 HA -0.00 0.13 0.87 -0.75 4.49 4.74 1wgrA8 SER 2 HB2 -0.01 -0.04 -0.09 -0.04 3.95 3.78 1wgrA8 SER 2 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 1wgrA8 SER 3 H 0.00 0.11 0.09 -0.55 8.46 8.12 1wgrA8 SER 3 HA 0.00 0.10 0.56 -0.75 4.49 4.39 1wgrA8 SER 3 HB2 0.00 0.00 0.06 -0.04 3.95 3.98 1wgrA8 SER 3 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 1wgrA8 GLY 4 H 0.00 0.04 0.14 -0.55 8.43 8.07 1wgrA8 GLY 4 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 1wgrA8 GLY 4 HA3 0.00 0.15 0.56 -0.51 4.01 4.22 1wgrA8 SER 5 H -0.00 0.21 0.16 -0.55 8.46 8.28 1wgrA8 SER 5 HA 0.00 0.21 0.87 -0.75 4.49 4.82 1wgrA8 SER 5 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.83 1wgrA8 SER 5 HB3 -0.01 0.07 -0.15 -0.04 3.93 3.80 1wgrA8 SER 6 H 0.00 0.20 -0.04 -0.55 8.46 8.07 1wgrA8 SER 6 HA -0.00 0.19 1.01 -0.75 4.49 4.94 1wgrA8 SER 6 HB2 0.00 0.02 -0.10 -0.04 3.95 3.84 1wgrA8 SER 6 HB3 0.01 -0.00 0.17 -0.04 3.93 4.06 1wgrA8 GLY 7 H -0.01 0.21 0.01 -0.55 8.43 8.09 1wgrA8 GLY 7 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 1wgrA8 GLY 7 HA3 -0.03 0.16 0.86 -0.51 4.01 4.49 1wgrA8 ARG 8 H -0.08 0.19 0.19 -0.55 8.46 8.20 1wgrA8 ARG 8 HA -0.06 0.21 0.98 -0.75 4.34 4.72 1wgrA8 ARG 8 HB2 -0.10 -0.04 0.09 -0.04 1.90 1.82 1wgrA8 ARG 8 HB3 -0.10 0.12 0.07 -0.04 1.80 1.85 1wgrA8 ARG 8 HG2 -0.04 0.01 0.02 -0.04 1.67 1.62 1wgrA8 ARG 8 HG3 -0.04 0.01 -0.22 -0.04 1.67 1.38 1wgrA8 ARG 8 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.05 1wgrA8 ARG 8 HD3 -0.05 0.02 -0.00 -0.04 3.22 3.15 1wgrA8 PRO 9 HA -0.08 0.08 0.46 -0.51 4.44 4.38 1wgrA8 PRO 9 HB2 -0.03 -0.00 -0.08 -0.04 2.28 2.13 1wgrA8 PRO 9 HB3 -0.02 0.01 -0.06 -0.04 2.02 1.91 1wgrA8 PRO 9 HG2 -0.04 0.03 -0.03 -0.04 2.03 1.95 1wgrA8 PRO 9 HG3 -0.03 0.05 0.00 -0.04 2.03 2.01 1wgrA8 PRO 9 HD2 -0.07 0.10 0.16 -0.04 3.68 3.83 1wgrA8 PRO 9 HD3 -0.05 0.16 0.19 -0.04 3.65 3.91 1wgrA8 HIS 10 H 0.06 0.73 0.30 -0.55 8.41 8.96 1wgrA8 HIS 10 HA -0.01 0.19 0.99 -0.75 4.63 5.04 1wgrA8 HIS 10 HB2 -0.04 0.07 0.13 -0.04 3.26 3.38 1wgrA8 HIS 10 HB3 -0.02 -0.03 -0.04 -0.04 3.20 3.06 1wgrA8 HIS 10 HD2 -0.03 -0.17 0.04 -0.04 6.97 6.77 1wgrA8 HIS 10 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1wgrA8 VAL 11 H 0.03 0.23 0.03 -0.55 8.24 7.98 1wgrA8 VAL 11 HA 0.01 0.27 0.75 -0.75 4.13 4.41 1wgrA8 VAL 11 HB 0.02 0.01 0.16 -0.04 2.12 2.26 1wgrA8 VAL 11 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 1wgrA8 VAL 11 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 1wgrA8 VAL 12 H 0.01 0.43 0.32 -0.55 8.24 8.46 1wgrA8 VAL 12 HA 0.09 0.10 0.51 -0.75 4.13 4.07 1wgrA8 VAL 12 HB -0.05 -0.03 0.10 -0.04 2.12 2.10 1wgrA8 VAL 12 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1wgrA8 VAL 12 HG23 -0.05 0.04 -0.08 -0.04 0.95 0.82 1wgrA8 LYS 13 H 0.19 0.18 0.15 -0.55 8.42 8.38 1wgrA8 LYS 13 HA -0.01 0.33 1.10 -0.75 4.32 4.99 1wgrA8 LYS 13 HB2 0.18 -0.01 0.22 -0.04 1.87 2.22 1wgrA8 LYS 13 HB3 -0.03 0.03 0.05 -0.04 1.79 1.79 1wgrA8 LYS 13 HG2 0.02 0.03 -0.25 -0.04 1.46 1.23 1wgrA8 LYS 13 HG3 0.09 0.08 -0.10 -0.04 1.46 1.49 1wgrA8 LYS 13 HD2 0.06 0.01 -0.02 -0.04 1.69 1.71 1wgrA8 LYS 13 HD3 0.11 0.00 0.02 -0.04 1.68 1.77 1wgrA8 LYS 13 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1wgrA8 LYS 13 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 1wgrA8 VAL 14 H -0.01 0.38 0.12 -0.55 8.24 8.18 1wgrA8 VAL 14 HA 0.31 0.19 0.90 -0.75 4.13 4.78 1wgrA8 VAL 14 HB 0.01 0.02 -0.04 -0.04 2.12 2.06 1wgrA8 VAL 14 HG13 0.22 0.03 -0.37 -0.04 0.97 0.82 1wgrA8 VAL 14 HG23 0.07 -0.02 -0.26 -0.04 0.95 0.71 1wgrA8 TYR 15 H 0.44 0.73 0.33 -0.55 8.29 9.24 1wgrA8 TYR 15 HA 0.09 0.08 0.84 -0.75 4.56 4.81 1wgrA8 TYR 15 HB2 0.07 0.07 0.15 -0.04 3.06 3.31 1wgrA8 TYR 15 HB3 0.06 0.06 -0.08 -0.04 2.98 2.98 1wgrA8 TYR 15 HD2 0.07 0.07 0.04 -0.04 7.15 7.29 1wgrA8 TYR 15 HE2 0.05 0.03 0.00 -0.04 6.85 6.89 1wgrA8 SER 16 H 0.16 0.26 -0.26 -0.55 8.46 8.07 1wgrA8 SER 16 HA 0.25 0.10 0.76 -0.75 4.49 4.85 1wgrA8 SER 16 HB2 0.22 -0.05 0.12 -0.04 3.95 4.19 1wgrA8 SER 16 HB3 0.18 0.27 0.14 -0.04 3.93 4.48 1wgrA8 GLU 17 H 0.16 0.27 0.18 -0.55 8.60 8.66 1wgrA8 GLU 17 HA 0.08 0.10 0.24 -0.75 4.29 3.95 1wgrA8 GLU 17 HB2 0.07 -0.02 0.14 -0.04 2.09 2.23 1wgrA8 GLU 17 HB3 0.04 0.04 -0.05 -0.04 1.99 1.99 1wgrA8 GLU 17 HG2 0.04 0.05 -0.00 -0.04 2.34 2.38 1wgrA8 GLU 17 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 1wgrA8 ASP 18 H 0.12 -0.02 -0.37 -0.55 8.40 7.58 1wgrA8 ASP 18 HA 0.06 0.10 0.39 -0.75 4.63 4.43 1wgrA8 ASP 18 HB2 0.10 -0.10 0.07 -0.04 2.71 2.75 1wgrA8 ASP 18 HB3 0.07 0.03 -0.03 -0.04 2.70 2.73 1wgrA8 GLY 19 H 0.11 0.03 -0.23 -0.55 8.43 7.80 1wgrA8 GLY 19 HA2 0.13 0.08 0.25 -0.51 4.01 3.95 1wgrA8 GLY 19 HA3 0.08 0.16 0.71 -0.51 4.01 4.46 1wgrA8 ALA 20 H 0.08 0.04 -0.01 -0.55 8.40 7.96 1wgrA8 ALA 20 HA 0.04 0.09 0.49 -0.75 4.34 4.21 1wgrA8 ALA 20 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1wgrA8 CYS 21 H -0.01 0.18 0.38 -0.55 8.50 8.50 1wgrA8 CYS 21 HA -0.06 0.06 0.91 -0.75 4.58 4.73 1wgrA8 CYS 21 HB2 -0.66 0.08 0.04 -0.04 2.97 2.39 1wgrA8 CYS 21 HB3 -0.34 -0.00 0.11 -0.04 2.97 2.70 1wgrA8 ARG 22 H -0.14 0.59 0.35 -0.55 8.46 8.71 1wgrA8 ARG 22 HA -0.08 0.15 0.71 -0.75 4.34 4.37 1wgrA8 ARG 22 HB2 -0.06 0.02 0.11 -0.04 1.90 1.92 1wgrA8 ARG 22 HB3 -0.06 0.01 -0.27 -0.04 1.80 1.45 1wgrA8 ARG 22 HG2 -0.09 0.03 -0.45 -0.04 1.67 1.12 1wgrA8 ARG 22 HG3 -0.12 0.01 -0.15 -0.04 1.67 1.37 1wgrA8 ARG 22 HD2 -0.07 0.01 -0.08 -0.04 3.22 3.04 1wgrA8 ARG 22 HD3 -0.08 0.06 0.09 -0.04 3.22 3.24 1wgrA8 SER 23 H -0.06 0.25 0.20 -0.55 8.46 8.30 1wgrA8 SER 23 HA -0.05 0.37 1.08 -0.75 4.49 5.14 1wgrA8 SER 23 HB2 -0.03 -0.04 0.01 -0.04 3.95 3.84 1wgrA8 SER 23 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.86 1wgrA8 VAL 24 H -0.04 0.45 0.27 -0.55 8.24 8.38 1wgrA8 VAL 24 HA -0.04 0.20 0.87 -0.75 4.13 4.39 1wgrA8 VAL 24 HB -0.06 0.03 -0.03 -0.04 2.12 2.01 1wgrA8 VAL 24 HG13 -0.10 0.05 -0.24 -0.04 0.97 0.64 1wgrA8 VAL 24 HG23 -0.08 -0.01 -0.05 -0.04 0.95 0.77 1wgrA8 GLU 25 H -0.02 0.21 0.11 -0.55 8.60 8.35 1wgrA8 GLU 25 HA -0.00 0.20 0.83 -0.75 4.29 4.56 1wgrA8 GLU 25 HB2 -0.02 0.01 0.13 -0.04 2.09 2.18 1wgrA8 GLU 25 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.97 1wgrA8 GLU 25 HG2 -0.01 0.00 -0.12 -0.04 2.34 2.16 1wgrA8 GLU 25 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 1wgrA8 VAL 26 H 0.02 0.68 0.34 -0.55 8.24 8.72 1wgrA8 VAL 26 HA 0.01 0.18 0.95 -0.75 4.13 4.52 1wgrA8 VAL 26 HB -0.03 -0.05 0.14 -0.04 2.12 2.14 1wgrA8 VAL 26 HG13 -0.02 -0.02 -0.31 -0.04 0.97 0.58 1wgrA8 VAL 26 HG23 -0.03 0.01 -0.00 -0.04 0.95 0.88 1wgrA8 ALA 27 H 0.00 0.11 0.20 -0.55 8.40 8.16 1wgrA8 ALA 27 HA 0.21 0.22 0.95 -0.75 4.34 4.96 1wgrA8 ALA 27 HB3 0.03 0.05 0.00 -0.04 1.41 1.45 1wgrA8 ALA 28 H 0.09 0.23 0.11 -0.55 8.40 8.29 1wgrA8 ALA 28 HA -0.15 -0.01 0.46 -0.75 4.34 3.89 1wgrA8 ALA 28 HB3 -0.02 0.03 0.17 -0.04 1.41 1.56 1wgrA8 GLY 29 H -0.13 0.29 0.35 -0.55 8.43 8.40 1wgrA8 GLY 29 HA2 -0.11 0.06 0.41 -0.51 4.01 3.86 1wgrA8 GLY 29 HA3 -0.11 0.08 0.36 -0.51 4.01 3.82 1wgrA8 ALA 30 H -0.18 0.22 0.18 -0.55 8.40 8.08 1wgrA8 ALA 30 HA -0.90 0.02 0.49 -0.75 4.34 3.20 1wgrA8 ALA 30 HB3 -0.08 0.03 0.16 -0.04 1.41 1.48 1wgrA8 THR 31 H -0.20 -0.01 0.30 -0.55 8.28 7.83 1wgrA8 THR 31 HA -0.11 0.03 1.03 -0.75 4.39 4.58 1wgrA8 THR 31 HB -0.05 0.43 -0.02 -0.04 4.32 4.64 1wgrA8 THR 31 HG23 -0.08 0.04 0.05 -0.04 1.22 1.19 1wgrA8 ALA 32 H -0.06 1.01 0.37 -0.55 8.40 9.17 1wgrA8 ALA 32 HA -0.10 -0.01 0.41 -0.75 4.34 3.88 1wgrA8 ALA 32 HB3 -0.01 0.08 0.11 -0.04 1.41 1.55 1wgrA8 ARG 33 H 0.05 0.15 -0.37 -0.55 8.46 7.74 1wgrA8 ARG 33 HA 0.09 0.20 0.58 -0.75 4.34 4.46 1wgrA8 ARG 33 HB2 0.08 -0.03 0.07 -0.04 1.90 1.98 1wgrA8 ARG 33 HB3 0.11 -0.01 0.05 -0.04 1.80 1.91 1wgrA8 ARG 33 HG2 0.05 0.02 -0.07 -0.04 1.67 1.63 1wgrA8 ARG 33 HG3 0.02 0.03 -0.46 -0.04 1.67 1.22 1wgrA8 ARG 33 HD2 0.03 -0.03 -0.11 -0.04 3.22 3.07 1wgrA8 ARG 33 HD3 0.08 0.03 0.02 -0.04 3.22 3.30 1wgrA8 HIS 34 H 0.21 -0.00 -0.03 -0.55 8.41 8.05 1wgrA8 HIS 34 HA -0.02 0.11 0.37 -0.75 4.63 4.33 1wgrA8 HIS 34 HB2 -0.05 -0.04 0.28 -0.04 3.26 3.41 1wgrA8 HIS 34 HB3 -0.04 0.08 0.04 -0.04 3.20 3.23 1wgrA8 HIS 34 HD2 -0.02 0.05 0.06 -0.04 6.97 7.01 1wgrA8 HIS 34 HE1 -0.01 0.06 0.01 -0.04 7.75 7.77 1wgrA8 VAL 35 H 0.02 0.35 -0.34 -0.55 8.24 7.73 1wgrA8 VAL 35 HA -0.06 0.07 0.41 -0.75 4.13 3.79 1wgrA8 VAL 35 HB -0.08 0.06 0.02 -0.04 2.12 2.07 1wgrA8 VAL 35 HG13 -0.19 -0.01 -0.20 -0.04 0.97 0.53 1wgrA8 VAL 35 HG23 -0.12 -0.01 -0.07 -0.04 0.95 0.71 1wgrA8 CYS 36 H 0.05 0.36 -0.17 -0.55 8.50 8.19 1wgrA8 CYS 36 HA 0.21 -0.02 0.23 -0.75 4.58 4.26 1wgrA8 CYS 36 HB2 0.36 0.00 0.01 -0.04 2.97 3.30 1wgrA8 CYS 36 HB3 0.17 0.02 0.17 -0.04 2.97 3.29 1wgrA8 GLU 37 H 0.01 0.36 -0.91 -0.55 8.60 7.50 1wgrA8 GLU 37 HA -0.00 0.01 0.48 -0.75 4.29 4.02 1wgrA8 GLU 37 HB2 -0.08 0.11 0.16 -0.04 2.09 2.23 1wgrA8 GLU 37 HB3 -0.07 0.15 0.02 -0.04 1.99 2.05 1wgrA8 GLU 37 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.13 1wgrA8 GLU 37 HG3 -0.06 -0.10 -0.10 -0.04 2.34 2.03 1wgrA8 MET 38 H -0.06 0.40 0.23 -0.55 8.47 8.50 1wgrA8 MET 38 HA -0.06 0.04 0.40 -0.75 4.52 4.15 1wgrA8 MET 38 HB2 -0.09 -0.09 0.23 -0.04 2.15 2.16 1wgrA8 MET 38 HB3 -0.08 -0.04 -0.03 -0.04 2.03 1.84 1wgrA8 MET 38 HG2 -0.03 -0.04 0.05 -0.04 2.63 2.57 1wgrA8 MET 38 HG3 -0.04 0.17 0.14 -0.04 2.56 2.79 1wgrA8 MET 38 HE3 -0.04 0.03 -0.13 -0.04 2.10 1.92 1wgrA8 LEU 39 H -0.20 0.63 -0.12 -0.55 8.37 8.14 1wgrA8 LEU 39 HA -0.19 0.04 0.27 -0.75 4.35 3.71 1wgrA8 LEU 39 HB2 -0.69 0.00 -0.06 -0.04 1.64 0.86 1wgrA8 LEU 39 HB3 -0.51 -0.01 -0.10 -0.04 1.64 0.97 1wgrA8 LEU 39 HG -0.34 0.03 -0.13 -0.04 1.64 1.15 1wgrA8 LEU 39 HD13 -1.11 -0.03 -0.23 -0.04 0.93 -0.49 1wgrA8 LEU 39 HD23 -0.25 -0.00 -0.16 -0.04 0.89 0.44 1wgrA8 VAL 40 H -0.12 0.32 -0.29 -0.55 8.24 7.61 1wgrA8 VAL 40 HA -0.18 -0.06 0.28 -0.75 4.13 3.42 1wgrA8 VAL 40 HB -0.05 0.12 0.12 -0.04 2.12 2.28 1wgrA8 VAL 40 HG13 -0.07 -0.04 -0.10 -0.04 0.97 0.73 1wgrA8 VAL 40 HG23 -0.09 -0.05 0.06 -0.04 0.95 0.83 1wgrA8 GLN 41 H -0.08 0.32 -0.75 -0.55 8.47 7.41 1wgrA8 GLN 41 HA -0.06 0.06 0.38 -0.75 4.36 3.98 1wgrA8 GLN 41 HB2 -0.04 -0.09 -0.00 -0.04 2.15 1.98 1wgrA8 GLN 41 HB3 -0.05 0.08 0.29 -0.04 2.02 2.30 1wgrA8 GLN 41 HG2 -0.05 0.07 -0.50 -0.04 2.40 1.89 1wgrA8 GLN 41 HG3 -0.04 -0.10 -0.27 -0.04 2.39 1.94 1wgrA8 GLN 41 HE21 -0.02 -0.07 -0.05 -0.04 6.97 6.79 1wgrA8 GLN 41 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.60 1wgrA8 ARG 42 H -0.04 0.23 -0.00 -0.55 8.46 8.09 1wgrA8 ARG 42 HA -0.05 0.02 0.46 -0.75 4.34 4.03 1wgrA8 ARG 42 HB2 -0.02 -0.03 -0.27 -0.04 1.90 1.54 1wgrA8 ARG 42 HB3 -0.02 -0.08 0.05 -0.04 1.80 1.71 1wgrA8 ARG 42 HG2 -0.03 0.19 0.37 -0.04 1.67 2.16 1wgrA8 ARG 42 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.65 1wgrA8 ARG 42 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1wgrA8 ARG 42 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.13 1wgrA8 ALA 43 H -0.01 0.35 0.19 -0.55 8.40 8.38 1wgrA8 ALA 43 HA -0.04 0.06 0.45 -0.75 4.34 4.06 1wgrA8 ALA 43 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 1wgrA8 HIS 44 H -0.05 0.05 0.08 -0.55 8.41 7.95 1wgrA8 HIS 44 HA -0.02 -0.01 0.40 -0.75 4.63 4.25 1wgrA8 HIS 44 HB2 -0.03 -0.04 -0.42 -0.04 3.26 2.74 1wgrA8 HIS 44 HB3 -0.02 0.07 0.05 -0.04 3.20 3.26 1wgrA8 HIS 44 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1wgrA8 HIS 44 HE1 -0.00 0.02 0.02 -0.04 7.75 7.73 1wgrA8 ALA 45 H 0.18 0.29 0.19 -0.55 8.40 8.52 1wgrA8 ALA 45 HA 0.07 0.09 0.35 -0.75 4.34 4.10 1wgrA8 ALA 45 HB3 0.03 0.05 -0.23 -0.04 1.41 1.22 1wgrA8 LEU 46 H 0.04 0.10 0.10 -0.55 8.37 8.06 1wgrA8 LEU 46 HA 0.05 0.21 0.96 -0.75 4.35 4.81 1wgrA8 LEU 46 HB2 0.03 -0.01 0.15 -0.04 1.64 1.76 1wgrA8 LEU 46 HB3 0.03 0.07 0.04 -0.04 1.64 1.74 1wgrA8 LEU 46 HG 0.04 -0.01 -0.09 -0.04 1.64 1.54 1wgrA8 LEU 46 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1wgrA8 LEU 46 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1wgrA8 SER 47 H 0.03 0.17 0.12 -0.55 8.46 8.24 1wgrA8 SER 47 HA 0.04 0.00 0.32 -0.75 4.49 4.10 1wgrA8 SER 47 HB2 0.03 0.08 -0.44 -0.04 3.95 3.58 1wgrA8 SER 47 HB3 0.03 0.01 -0.10 -0.04 3.93 3.83 1wgrA8 ASP 48 H 0.06 0.07 0.01 -0.55 8.40 7.99 1wgrA8 ASP 48 HA 0.04 0.13 0.51 -0.75 4.63 4.56 1wgrA8 ASP 48 HB2 0.03 0.10 -0.11 -0.04 2.71 2.69 1wgrA8 ASP 48 HB3 0.05 -0.04 0.01 -0.04 2.70 2.69 1wgrA8 GLU 49 H 0.11 0.20 0.09 -0.55 8.60 8.45 1wgrA8 GLU 49 HA 0.11 0.04 0.49 -0.75 4.29 4.18 1wgrA8 GLU 49 HB2 0.23 -0.04 -0.35 -0.04 2.09 1.89 1wgrA8 GLU 49 HB3 0.50 0.05 -0.11 -0.04 1.99 2.39 1wgrA8 GLU 49 HG2 0.07 -0.02 0.09 -0.04 2.34 2.43 1wgrA8 GLU 49 HG3 0.08 0.17 0.28 -0.04 2.34 2.84 1wgrA8 THR 50 H 0.08 0.13 0.13 -0.55 8.28 8.08 1wgrA8 THR 50 HA 0.19 0.07 0.62 -0.75 4.39 4.51 1wgrA8 THR 50 HB 0.06 0.06 0.05 -0.04 4.32 4.44 1wgrA8 THR 50 HG23 0.05 -0.01 0.02 -0.04 1.22 1.24 1wgrA8 TRP 51 H 0.29 0.20 0.27 -0.55 7.97 8.18 1wgrA8 TRP 51 HA -0.10 0.20 0.99 -0.75 4.62 4.95 1wgrA8 TRP 51 HB2 0.04 0.00 0.04 -0.04 3.23 3.27 1wgrA8 TRP 51 HB3 -0.41 0.03 0.06 -0.04 3.23 2.88 1wgrA8 TRP 51 HD1 -0.04 0.06 -0.88 -0.04 7.22 6.33 1wgrA8 TRP 51 HE1 -0.04 -0.04 -0.15 -0.04 10.20 9.93 1wgrA8 TRP 51 HE3 -2.89 0.04 -0.19 -0.04 7.59 4.52 1wgrA8 TRP 51 HZ2 -0.04 0.00 -0.07 -0.04 7.44 7.29 1wgrA8 TRP 51 HZ3 -0.36 0.05 -0.21 -0.04 7.13 6.56 1wgrA8 TRP 51 HH2 -0.03 -0.02 -0.06 -0.04 7.19 7.04 1wgrA8 GLY 52 H 0.06 0.61 0.34 -0.55 8.43 8.89 1wgrA8 GLY 52 HA2 0.23 0.10 0.67 -0.51 4.01 4.50 1wgrA8 GLY 52 HA3 0.18 0.03 0.37 -0.51 4.01 4.08 1wgrA8 LEU 53 H 0.15 0.28 0.26 -0.55 8.37 8.51 1wgrA8 LEU 53 HA 0.26 0.32 1.16 -0.75 4.35 5.34 1wgrA8 LEU 53 HB2 0.09 -0.01 0.12 -0.04 1.64 1.80 1wgrA8 LEU 53 HB3 0.23 -0.04 0.02 -0.04 1.64 1.81 1wgrA8 LEU 53 HG 0.11 0.05 -0.11 -0.04 1.64 1.65 1wgrA8 LEU 53 HD13 -0.47 -0.03 -0.03 -0.04 0.93 0.36 1wgrA8 LEU 53 HD23 0.24 0.00 -0.04 -0.04 0.89 1.05 1wgrA8 VAL 54 H 0.20 0.49 0.39 -0.55 8.24 8.77 1wgrA8 VAL 54 HA -0.19 0.11 1.02 -0.75 4.13 4.32 1wgrA8 VAL 54 HB -0.13 -0.05 -0.00 -0.04 2.12 1.89 1wgrA8 VAL 54 HG13 -0.41 0.02 -0.34 -0.04 0.97 0.20 1wgrA8 VAL 54 HG23 -0.73 -0.04 -0.43 -0.04 0.95 -0.29 1wgrA8 GLU 55 H -0.04 0.39 0.29 -0.55 8.60 8.70 1wgrA8 GLU 55 HA -0.14 0.11 0.82 -0.75 4.29 4.32 1wgrA8 GLU 55 HB2 0.02 0.10 -0.01 -0.04 2.09 2.16 1wgrA8 GLU 55 HB3 0.03 -0.10 0.04 -0.04 1.99 1.92 1wgrA8 GLU 55 HG2 -0.14 0.08 0.26 -0.04 2.34 2.50 1wgrA8 GLU 55 HG3 -0.39 -0.01 -0.10 -0.04 2.34 1.79 1wgrA8 CYS 56 H -0.25 0.71 0.46 -0.55 8.50 8.88 1wgrA8 CYS 56 HA -0.29 0.18 0.95 -0.75 4.58 4.66 1wgrA8 CYS 56 HB2 -0.13 0.05 -0.00 -0.04 2.97 2.85 1wgrA8 CYS 56 HB3 -0.16 -0.03 -0.09 -0.04 2.97 2.64 1wgrA8 HIS 57 H -0.20 0.59 0.20 -0.55 8.41 8.46 1wgrA8 HIS 57 HA -0.13 0.29 0.97 -0.75 4.63 5.00 1wgrA8 HIS 57 HB2 -0.30 -0.15 0.19 -0.04 3.26 2.97 1wgrA8 HIS 57 HB3 -0.79 -0.12 0.08 -0.04 3.20 2.32 1wgrA8 HIS 57 HD2 -0.15 -0.04 -0.13 -0.04 6.97 6.60 1wgrA8 HIS 57 HE1 -0.60 0.05 -0.09 -0.04 7.75 7.07 1wgrA8 PRO 58 HA -0.02 0.09 0.47 -0.51 4.44 4.47 1wgrA8 PRO 58 HB2 -0.05 0.03 0.21 -0.04 2.28 2.43 1wgrA8 PRO 58 HB3 -0.11 0.03 0.06 -0.04 2.02 1.97 1wgrA8 PRO 58 HG2 -0.12 0.14 -0.05 -0.04 2.03 1.96 1wgrA8 PRO 58 HG3 -0.17 0.07 0.02 -0.04 2.03 1.91 1wgrA8 PRO 58 HD2 0.01 0.02 -0.16 -0.04 3.68 3.50 1wgrA8 PRO 58 HD3 -0.15 0.32 -0.12 -0.04 3.65 3.65 1wgrA8 HIS 59 H -0.08 0.29 -0.14 -0.55 8.41 7.93 1wgrA8 HIS 59 HA -0.06 0.15 0.47 -0.75 4.63 4.44 1wgrA8 HIS 59 HB2 -0.07 0.04 -0.02 -0.04 3.26 3.16 1wgrA8 HIS 59 HB3 -0.08 0.18 -0.01 -0.04 3.20 3.25 1wgrA8 HIS 59 HD2 -0.11 -0.14 -0.82 -0.04 6.97 5.86 1wgrA8 HIS 59 HE1 -0.37 0.08 -0.05 -0.04 7.75 7.37 1wgrA8 LEU 60 H -0.74 0.08 0.09 -0.55 8.37 7.25 1wgrA8 LEU 60 HA -0.17 0.26 0.83 -0.75 4.35 4.52 1wgrA8 LEU 60 HB2 -0.30 -0.03 0.01 -0.04 1.64 1.28 1wgrA8 LEU 60 HB3 -0.20 0.06 0.10 -0.04 1.64 1.56 1wgrA8 LEU 60 HG -1.49 -0.08 -0.01 -0.04 1.64 0.02 1wgrA8 LEU 60 HD13 -0.28 0.02 -0.03 -0.04 0.93 0.59 1wgrA8 LEU 60 HD23 -0.12 -0.01 -0.25 -0.04 0.89 0.47 1wgrA8 ALA 61 H -0.15 0.01 0.09 -0.55 8.40 7.81 1wgrA8 ALA 61 HA -0.07 0.04 0.35 -0.75 4.34 3.90 1wgrA8 ALA 61 HB3 -0.05 0.05 -0.01 -0.04 1.41 1.36 1wgrA8 LEU 62 H -0.08 0.04 0.05 -0.55 8.37 7.83 1wgrA8 LEU 62 HA -0.04 0.28 0.92 -0.75 4.35 4.75 1wgrA8 LEU 62 HB2 -0.03 -0.04 -0.13 -0.04 1.64 1.39 1wgrA8 LEU 62 HB3 0.11 -0.02 -0.09 -0.04 1.64 1.61 1wgrA8 LEU 62 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1wgrA8 LEU 62 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1wgrA8 LEU 62 HD23 -0.03 0.05 -0.02 -0.04 0.89 0.85 1wgrA8 GLU 63 H -0.04 0.24 0.07 -0.55 8.60 8.32 1wgrA8 GLU 63 HA -0.17 0.22 0.85 -0.75 4.29 4.44 1wgrA8 GLU 63 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.03 1wgrA8 GLU 63 HB3 -0.08 -0.01 -0.11 -0.04 1.99 1.76 1wgrA8 GLU 63 HG2 -0.06 -0.03 -0.13 -0.04 2.34 2.08 1wgrA8 GLU 63 HG3 -0.11 0.21 -0.09 -0.04 2.34 2.31 1wgrA8 ARG 64 H -0.19 0.74 0.23 -0.55 8.46 8.68 1wgrA8 ARG 64 HA -0.02 0.22 1.05 -0.75 4.34 4.84 1wgrA8 ARG 64 HB2 0.00 -0.02 -0.07 -0.04 1.90 1.78 1wgrA8 ARG 64 HB3 -0.03 -0.00 0.03 -0.04 1.80 1.75 1wgrA8 ARG 64 HG2 0.06 -0.03 -0.11 -0.04 1.67 1.55 1wgrA8 ARG 64 HG3 0.04 0.00 0.06 -0.04 1.67 1.73 1wgrA8 ARG 64 HD2 0.06 0.02 0.04 -0.04 3.22 3.29 1wgrA8 ARG 64 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 1wgrA8 GLY 65 H 0.02 0.22 0.18 -0.55 8.43 8.31 1wgrA8 GLY 65 HA2 -0.25 0.11 1.08 -0.51 4.01 4.45 1wgrA8 GLY 65 HA3 -0.25 0.07 0.33 -0.51 4.01 3.65 1wgrA8 LEU 66 H 0.04 0.33 0.23 -0.55 8.37 8.42 1wgrA8 LEU 66 HA 0.06 0.18 0.96 -0.75 4.35 4.79 1wgrA8 LEU 66 HB2 0.00 -0.05 0.04 -0.04 1.64 1.60 1wgrA8 LEU 66 HB3 0.08 0.04 -0.07 -0.04 1.64 1.64 1wgrA8 LEU 66 HG 0.11 0.02 0.01 -0.04 1.64 1.74 1wgrA8 LEU 66 HD13 0.13 -0.02 -0.17 -0.04 0.93 0.83 1wgrA8 LEU 66 HD23 0.28 -0.03 -0.12 -0.04 0.89 0.98 1wgrA8 GLU 67 H -0.03 0.08 0.14 -0.55 8.60 8.23 1wgrA8 GLU 67 HA 0.09 0.22 0.53 -0.75 4.29 4.38 1wgrA8 GLU 67 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 1wgrA8 GLU 67 HB3 0.21 -0.19 0.19 -0.04 1.99 2.16 1wgrA8 GLU 67 HG2 0.12 0.09 -0.01 -0.04 2.34 2.50 1wgrA8 GLU 67 HG3 0.18 0.07 0.04 -0.04 2.34 2.59 1wgrA8 ASP 68 H 0.10 0.17 0.17 -0.55 8.40 8.30 1wgrA8 ASP 68 HA 0.04 0.08 0.40 -0.75 4.63 4.40 1wgrA8 ASP 68 HB2 0.08 0.00 -0.00 -0.04 2.71 2.75 1wgrA8 ASP 68 HB3 0.08 0.11 0.11 -0.04 2.70 2.96 1wgrA8 HIS 69 H 0.21 0.09 0.06 -0.55 8.41 8.22 1wgrA8 HIS 69 HA 0.02 0.08 0.33 -0.75 4.63 4.31 1wgrA8 HIS 69 HB2 0.01 0.08 0.06 -0.04 3.26 3.38 1wgrA8 HIS 69 HB3 0.02 0.01 0.13 -0.04 3.20 3.32 1wgrA8 HIS 69 HD2 0.01 0.04 -0.18 -0.04 6.97 6.79 1wgrA8 HIS 69 HE1 0.04 0.05 0.03 -0.04 7.75 7.81 1wgrA8 GLU 70 H -0.77 -0.08 -0.65 -0.55 8.60 6.55 1wgrA8 GLU 70 HA -0.26 0.02 0.30 -0.75 4.29 3.60 1wgrA8 GLU 70 HB2 -0.18 0.31 -0.04 -0.04 2.09 2.13 1wgrA8 GLU 70 HB3 -0.11 0.05 -0.12 -0.04 1.99 1.77 1wgrA8 GLU 70 HG2 -0.96 -0.08 0.00 -0.04 2.34 1.27 1wgrA8 GLU 70 HG3 -0.16 -0.18 0.10 -0.04 2.34 2.05 1wgrA8 SER 71 H -0.08 0.13 0.19 -0.55 8.46 8.15 1wgrA8 SER 71 HA -0.11 0.14 0.83 -0.75 4.49 4.59 1wgrA8 SER 71 HB2 -0.07 0.12 0.19 -0.04 3.95 4.15 1wgrA8 SER 71 HB3 -0.10 -0.36 0.14 -0.04 3.93 3.57 1wgrA8 VAL 72 H -0.17 0.24 0.17 -0.55 8.24 7.93 1wgrA8 VAL 72 HA -0.13 0.09 0.26 -0.75 4.13 3.59 1wgrA8 VAL 72 HB -0.51 0.06 -0.08 -0.04 2.12 1.54 1wgrA8 VAL 72 HG13 -0.60 0.01 -0.11 -0.04 0.97 0.24 1wgrA8 VAL 72 HG23 -0.21 -0.03 -0.07 -0.04 0.95 0.59 1wgrA8 VAL 73 H -0.19 0.14 -0.26 -0.55 8.24 7.39 1wgrA8 VAL 73 HA -0.22 0.16 0.41 -0.75 4.13 3.73 1wgrA8 VAL 73 HB -0.21 -0.08 0.08 -0.04 2.12 1.87 1wgrA8 VAL 73 HG13 -0.36 0.03 -0.10 -0.04 0.97 0.49 1wgrA8 VAL 73 HG23 -0.34 0.03 -0.08 -0.04 0.95 0.52 1wgrA8 GLU 74 H -0.14 0.06 -0.07 -0.55 8.60 7.90 1wgrA8 GLU 74 HA -0.10 0.09 0.31 -0.75 4.29 3.84 1wgrA8 GLU 74 HB2 -0.08 -0.04 0.13 -0.04 2.09 2.06 1wgrA8 GLU 74 HB3 -0.05 0.06 0.03 -0.04 1.99 1.98 1wgrA8 GLU 74 HG2 -0.08 -0.02 0.05 -0.04 2.34 2.24 1wgrA8 GLU 74 HG3 -0.07 -0.01 0.07 -0.04 2.34 2.28 1wgrA8 VAL 75 H -0.14 0.61 -0.51 -0.55 8.24 7.66 1wgrA8 VAL 75 HA -0.13 0.08 0.54 -0.75 4.13 3.86 1wgrA8 VAL 75 HB -0.03 0.05 -0.04 -0.04 2.12 2.06 1wgrA8 VAL 75 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.77 1wgrA8 VAL 75 HG23 -0.04 -0.05 -0.14 -0.04 0.95 0.68 1wgrA8 GLN 76 H -0.34 0.36 -0.11 -0.55 8.47 7.84 1wgrA8 GLN 76 HA -2.00 0.01 0.47 -0.75 4.36 2.09 1wgrA8 GLN 76 HB2 -0.43 -0.10 0.08 -0.04 2.15 1.65 1wgrA8 GLN 76 HB3 -0.27 -0.05 0.32 -0.04 2.02 1.97 1wgrA8 GLN 76 HG2 -0.11 -0.02 -0.22 -0.04 2.40 2.00 1wgrA8 GLN 76 HG3 -0.13 0.04 -0.05 -0.04 2.39 2.21 1wgrA8 GLN 76 HE21 -0.07 -0.06 -0.12 -0.04 6.97 6.69 1wgrA8 GLN 76 HE22 0.07 -0.05 -0.13 -0.04 7.69 7.55 1wgrA8 ALA 77 H -0.22 0.72 -0.12 -0.55 8.40 8.24 1wgrA8 ALA 77 HA -0.03 0.09 0.48 -0.75 4.34 4.13 1wgrA8 ALA 77 HB3 -0.06 -0.03 -0.02 -0.04 1.41 1.25 1wgrA8 ALA 78 H -0.14 0.14 -0.43 -0.55 8.40 7.42 1wgrA8 ALA 78 HA 0.02 -0.00 0.39 -0.75 4.34 4.00 1wgrA8 ALA 78 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1wgrA8 TRP 79 H -0.00 0.16 -0.49 -0.55 7.97 7.09 1wgrA8 TRP 79 HA 0.02 -0.08 0.30 -0.75 4.62 4.10 1wgrA8 TRP 79 HB2 0.01 0.30 0.08 -0.04 3.23 3.57 1wgrA8 TRP 79 HB3 0.00 0.03 0.04 -0.04 3.23 3.26 1wgrA8 TRP 79 HD1 0.06 -0.05 -0.04 -0.04 7.22 7.15 1wgrA8 TRP 79 HE1 -0.14 -0.12 -0.11 -0.04 10.20 9.80 1wgrA8 TRP 79 HE3 -0.00 0.10 0.02 -0.04 7.59 7.67 1wgrA8 TRP 79 HZ2 -1.29 -0.11 -0.18 -0.04 7.44 5.81 1wgrA8 TRP 79 HZ3 0.02 0.06 -0.10 -0.04 7.13 7.07 1wgrA8 TRP 79 HH2 -0.64 -0.17 -0.32 -0.04 7.19 6.02 1wgrA8 PRO 80 HA 0.06 0.15 0.54 -0.51 4.44 4.69 1wgrA8 PRO 80 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.26 1wgrA8 PRO 80 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1wgrA8 PRO 80 HG2 -0.04 -0.06 0.01 -0.04 2.03 1.90 1wgrA8 PRO 80 HG3 -0.02 0.01 0.06 -0.04 2.03 2.03 1wgrA8 PRO 80 HD2 0.01 0.04 0.18 -0.04 3.68 3.86 1wgrA8 PRO 80 HD3 0.13 0.11 0.17 -0.04 3.65 4.02 1wgrA8 VAL 81 H 0.02 0.11 0.16 -0.55 8.24 7.98 1wgrA8 VAL 81 HA 0.02 0.17 0.69 -0.75 4.13 4.25 1wgrA8 VAL 81 HB 0.02 0.06 0.09 -0.04 2.12 2.25 1wgrA8 VAL 81 HG13 0.01 -0.01 0.10 -0.04 0.97 1.02 1wgrA8 VAL 81 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1wgrA8 GLY 82 H -0.03 0.26 0.01 -0.55 8.43 8.11 1wgrA8 GLY 82 HA2 -0.05 0.00 0.32 -0.51 4.01 3.77 1wgrA8 GLY 82 HA3 -0.06 0.16 0.82 -0.51 4.01 4.41 1wgrA8 GLY 83 H -0.21 0.15 -0.22 -0.55 8.43 7.61 1wgrA8 GLY 83 HA2 -0.57 0.04 0.37 -0.51 4.01 3.34 1wgrA8 GLY 83 HA3 -1.14 -0.02 0.22 -0.51 4.01 2.56 1wgrA8 ASP 84 H -0.31 0.16 0.12 -0.55 8.40 7.83 1wgrA8 ASP 84 HA -0.12 0.14 0.49 -0.75 4.63 4.39 1wgrA8 ASP 84 HB2 -0.12 -0.02 0.22 -0.04 2.71 2.75 1wgrA8 ASP 84 HB3 -0.08 0.01 0.23 -0.04 2.70 2.82 1wgrA8 SER 85 H -0.36 0.64 -0.27 -0.55 8.46 7.92 1wgrA8 SER 85 HA -0.42 -0.02 0.42 -0.75 4.49 3.72 1wgrA8 SER 85 HB2 -1.45 0.04 0.07 -0.04 3.95 2.57 1wgrA8 SER 85 HB3 -2.33 -0.00 0.04 -0.04 3.93 1.59 1wgrA8 ARG 86 H -0.58 0.59 0.45 -0.55 8.46 8.36 1wgrA8 ARG 86 HA 0.12 0.16 0.91 -0.75 4.34 4.78 1wgrA8 ARG 86 HB2 0.25 0.03 0.26 -0.04 1.90 2.40 1wgrA8 ARG 86 HB3 -0.01 0.12 0.01 -0.04 1.80 1.89 1wgrA8 ARG 86 HG2 -0.29 0.01 0.01 -0.04 1.67 1.37 1wgrA8 ARG 86 HG3 -0.22 0.01 0.13 -0.04 1.67 1.55 1wgrA8 ARG 86 HD2 0.02 0.02 -0.30 -0.04 3.22 2.92 1wgrA8 ARG 86 HD3 -0.13 -0.00 0.03 -0.04 3.22 3.08 1wgrA8 PHE 87 H 0.50 0.31 0.32 -0.55 8.34 8.92 1wgrA8 PHE 87 HA 0.21 0.16 0.94 -0.75 4.62 5.17 1wgrA8 PHE 87 HB2 0.23 0.06 0.04 -0.04 3.15 3.44 1wgrA8 PHE 87 HB3 0.17 -0.04 -0.01 -0.04 3.06 3.14 1wgrA8 PHE 87 HD2 0.21 -0.03 -0.10 -0.04 7.28 7.32 1wgrA8 PHE 87 HE2 -0.25 0.03 -0.09 -0.04 7.38 7.03 1wgrA8 PHE 87 HZ -0.35 0.04 -0.05 -0.04 7.32 6.92 1wgrA8 VAL 88 H 0.33 0.10 0.32 -0.55 8.24 8.45 1wgrA8 VAL 88 HA 0.27 0.33 0.93 -0.75 4.13 4.90 1wgrA8 VAL 88 HB 0.05 0.13 0.09 -0.04 2.12 2.35 1wgrA8 VAL 88 HG13 0.09 -0.04 -0.15 -0.04 0.97 0.84 1wgrA8 VAL 88 HG23 0.09 0.00 -0.18 -0.04 0.95 0.82 1wgrA8 PHE 89 H 0.35 0.41 0.14 -0.55 8.34 8.68 1wgrA8 PHE 89 HA 0.19 0.27 1.03 -0.75 4.62 5.36 1wgrA8 PHE 89 HB2 0.18 -0.03 -0.05 -0.04 3.15 3.20 1wgrA8 PHE 89 HB3 0.28 -0.05 0.13 -0.04 3.06 3.38 1wgrA8 PHE 89 HD2 0.24 0.07 0.04 -0.04 7.28 7.58 1wgrA8 PHE 89 HE2 -0.20 -0.01 -0.07 -0.04 7.38 7.05 1wgrA8 PHE 89 HZ -0.10 0.11 0.00 -0.04 7.32 7.29 1wgrA8 ARG 90 H -0.01 0.38 0.13 -0.55 8.46 8.40 1wgrA8 ARG 90 HA -0.41 0.20 0.89 -0.75 4.34 4.27 1wgrA8 ARG 90 HB2 0.04 0.05 -0.18 -0.04 1.90 1.78 1wgrA8 ARG 90 HB3 -0.05 -0.14 -0.07 -0.04 1.80 1.49 1wgrA8 ARG 90 HG2 -0.04 0.02 -0.05 -0.04 1.67 1.55 1wgrA8 ARG 90 HG3 0.02 -0.01 -0.60 -0.04 1.67 1.03 1wgrA8 ARG 90 HD2 -0.01 0.03 -0.18 -0.04 3.22 3.01 1wgrA8 ARG 90 HD3 0.08 -0.05 -0.09 -0.04 3.22 3.11 1wgrA8 LYS 91 H -0.72 0.02 0.12 -0.55 8.42 7.28 1wgrA8 LYS 91 HA -0.86 0.20 1.08 -0.75 4.32 4.00 1wgrA8 LYS 91 HB2 -0.99 0.24 0.10 -0.04 1.87 1.17 1wgrA8 LYS 91 HB3 -3.10 -0.03 -0.03 -0.04 1.79 -1.41 1wgrA8 LYS 91 HG2 -0.65 -0.18 0.11 -0.04 1.46 0.71 1wgrA8 LYS 91 HG3 -0.41 0.06 -0.11 -0.04 1.46 0.96 1wgrA8 LYS 91 HD2 -0.16 0.03 -0.02 -0.04 1.69 1.49 1wgrA8 LYS 91 HD3 -0.24 0.04 -0.04 -0.04 1.68 1.40 1wgrA8 LYS 91 HE2 0.12 0.03 -0.02 -0.04 2.99 3.08 1wgrA8 LYS 91 HE3 -0.48 -0.07 0.00 -0.04 2.99 2.41 1wgrA8 ASN 92 H -0.34 -0.03 -0.02 -0.55 8.53 7.60 1wgrA8 ASN 92 HA -0.28 0.27 0.73 -0.75 4.76 4.72 1wgrA8 ASN 92 HB2 -0.17 -0.00 0.06 -0.04 2.88 2.73 1wgrA8 ASN 92 HB3 -0.18 0.08 -0.05 -0.04 2.79 2.59 1wgrA8 ASN 92 HD21 -0.14 0.03 -0.08 -0.04 7.03 6.81 1wgrA8 ASN 92 HD22 -0.13 0.03 -0.03 -0.04 7.74 7.56 1wgrA8 PHE 93 H -0.12 0.16 -0.23 -0.55 8.34 7.59 1wgrA8 PHE 93 HA -0.09 0.04 0.50 -0.75 4.62 4.31 1wgrA8 PHE 93 HB2 -0.05 0.05 -0.09 -0.04 3.15 3.01 1wgrA8 PHE 93 HB3 -0.10 -0.10 -0.08 -0.04 3.06 2.73 1wgrA8 PHE 93 HD2 -0.06 -0.02 -0.34 -0.04 7.28 6.81 1wgrA8 PHE 93 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 1wgrA8 PHE 93 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.21 1wgrA8 ALA 94 H 0.05 0.07 0.10 -0.55 8.40 8.08 1wgrA8 ALA 94 HA -0.00 -0.02 0.36 -0.75 4.34 3.92 1wgrA8 ALA 94 HB3 0.13 0.01 -0.07 -0.04 1.41 1.43 1wgrA8 SER 95 H -0.07 0.13 0.01 -0.55 8.46 7.98 1wgrA8 SER 95 HA -0.11 0.18 0.57 -0.75 4.49 4.38 1wgrA8 SER 95 HB2 -0.21 0.04 -0.63 -0.04 3.95 3.11 1wgrA8 SER 95 HB3 -0.12 -0.03 -0.23 -0.04 3.93 3.51 1wgrA8 GLY 96 H -0.07 0.10 0.06 -0.55 8.43 7.97 1wgrA8 GLY 96 HA2 -0.04 0.02 0.28 -0.51 4.01 3.76 1wgrA8 GLY 96 HA3 -0.04 0.06 0.33 -0.51 4.01 3.85 1wgrA8 PRO 97 HA -0.02 0.10 0.55 -0.51 4.44 4.56 1wgrA8 PRO 97 HB2 -0.01 0.07 0.02 -0.04 2.28 2.31 1wgrA8 PRO 97 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.05 1wgrA8 PRO 97 HG2 -0.02 0.12 0.11 -0.04 2.03 2.20 1wgrA8 PRO 97 HG3 -0.02 0.01 0.09 -0.04 2.03 2.07 1wgrA8 PRO 97 HD2 -0.03 0.18 0.16 -0.04 3.68 3.95 1wgrA8 PRO 97 HD3 -0.03 0.05 0.18 -0.04 3.65 3.81 1wgrA8 SER 98 H -0.02 0.21 -0.04 -0.55 8.46 8.06 1wgrA8 SER 98 HA -0.02 -0.00 0.38 -0.75 4.49 4.09 1wgrA8 SER 98 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.91 1wgrA8 SER 98 HB3 -0.01 0.25 0.12 -0.04 3.93 4.25 1wgrA8 SER 99 H -0.03 0.09 0.09 -0.55 8.46 8.07 1wgrA8 SER 99 HA -0.03 0.01 0.37 -0.75 4.49 4.08 1wgrA8 SER 99 HB2 -0.01 -0.04 -0.19 -0.04 3.95 3.67 1wgrA8 SER 99 HB3 -0.02 0.17 0.04 -0.04 3.93 4.08 1wgrA8 GLY 100 H -0.03 0.17 0.05 -0.55 8.43 8.07 1wgrA8 GLY 100 HA2 -0.02 0.13 0.19 -0.51 4.01 3.80 1wgrA8 GLY 100 HA3 -0.03 0.12 0.24 -0.51 4.01 3.84