============================================================================= 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. PHE 18 1.000 -18.203 6.606 3.646 -99.200 -91.000 HIS 20 0.900 -9.498 4.249 4.831 -99.200 -91.000 PHE 26 1.000 9.442 2.700 1.026 -99.200 -91.000 TRP 36 1.040 1.198 1.621 -2.123 -99.200 -91.000 TRP6 36 1.020 0.401 0.716 -0.054 -99.200 -91.000 PHE 61 1.000 -5.097 10.601 -0.739 -99.200 -91.000 PHE 62 1.000 -7.178 2.674 -0.197 -99.200 -91.000 TYR 73 0.840 -6.542 -1.886 -1.310 -99.200 -91.000 PHE 88 1.000 -0.049 -1.424 4.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wiuA4 LEU 1 HA 0.02 0.07 0.12 -0.75 4.35 3.81 1wiuA4 LEU 1 HB2 0.02 0.10 -0.00 -0.04 1.64 1.72 1wiuA4 LEU 1 HB3 0.02 -0.14 0.13 -0.04 1.64 1.60 1wiuA4 LEU 1 HG 0.01 -0.03 0.00 -0.04 1.64 1.59 1wiuA4 LEU 1 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1wiuA4 LEU 1 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1wiuA4 LYS 2 H 0.02 -0.01 0.09 -0.55 8.42 7.96 1wiuA4 LYS 2 HA 0.02 0.04 0.32 -0.75 4.32 3.95 1wiuA4 LYS 2 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1wiuA4 LYS 2 HB3 0.01 -0.08 0.19 -0.04 1.79 1.87 1wiuA4 LYS 2 HG2 0.02 -0.06 0.08 -0.04 1.46 1.45 1wiuA4 LYS 2 HG3 0.02 0.07 -0.16 -0.04 1.46 1.35 1wiuA4 LYS 2 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1wiuA4 LYS 2 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1wiuA4 LYS 2 HE2 0.01 0.07 -0.07 -0.04 2.99 2.96 1wiuA4 LYS 2 HE3 0.00 -0.05 0.05 -0.04 2.99 2.95 1wiuA4 PRO 3 HA 0.16 0.31 -0.44 -0.51 4.44 3.96 1wiuA4 PRO 3 HB2 0.02 -0.09 -0.22 -0.04 2.28 1.95 1wiuA4 PRO 3 HB3 0.11 0.05 -0.20 -0.04 2.02 1.94 1wiuA4 PRO 3 HG2 -0.05 -0.09 -0.12 -0.04 2.03 1.72 1wiuA4 PRO 3 HG3 -0.06 0.03 -0.25 -0.04 2.03 1.72 1wiuA4 PRO 3 HD2 -0.00 0.02 -0.19 -0.04 3.68 3.46 1wiuA4 PRO 3 HD3 0.01 0.15 -0.20 -0.04 3.65 3.57 1wiuA4 LYS 4 H 0.12 0.45 0.00 -0.55 8.42 8.43 1wiuA4 LYS 4 HA 0.06 0.19 0.64 -0.75 4.32 4.45 1wiuA4 LYS 4 HB2 0.06 -0.19 0.30 -0.04 1.87 2.00 1wiuA4 LYS 4 HB3 0.04 0.02 0.09 -0.04 1.79 1.91 1wiuA4 LYS 4 HG2 0.04 0.09 -0.06 -0.04 1.46 1.49 1wiuA4 LYS 4 HG3 0.05 0.22 0.19 -0.04 1.46 1.87 1wiuA4 LYS 4 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 1wiuA4 LYS 4 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1wiuA4 LYS 4 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1wiuA4 LYS 4 HE3 0.03 0.07 0.06 -0.04 2.99 3.11 1wiuA4 ILE 5 H 0.08 0.44 -0.08 -0.55 8.25 8.15 1wiuA4 ILE 5 HA 0.25 0.16 0.85 -0.75 4.18 4.69 1wiuA4 ILE 5 HB 0.02 0.02 -0.06 -0.04 1.89 1.84 1wiuA4 ILE 5 HG12 0.08 -0.00 -0.20 -0.04 1.49 1.33 1wiuA4 ILE 5 HG13 0.25 0.22 -0.01 -0.04 1.21 1.62 1wiuA4 ILE 5 HG23 0.00 -0.02 -0.01 -0.04 0.93 0.87 1wiuA4 ILE 5 HD13 -0.14 -0.02 -0.25 -0.04 0.88 0.43 1wiuA4 LEU 6 H 0.13 0.38 0.33 -0.55 8.37 8.66 1wiuA4 LEU 6 HA 0.06 0.25 0.87 -0.75 4.35 4.77 1wiuA4 LEU 6 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 1wiuA4 LEU 6 HB3 0.06 -0.06 -0.00 -0.04 1.64 1.60 1wiuA4 LEU 6 HG 0.04 0.11 -0.03 -0.04 1.64 1.72 1wiuA4 LEU 6 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1wiuA4 LEU 6 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1wiuA4 THR 7 H 0.16 0.12 0.16 -0.55 8.28 8.17 1wiuA4 THR 7 HA 0.17 -0.05 0.39 -0.75 4.39 4.14 1wiuA4 THR 7 HB 0.30 -0.33 0.31 -0.04 4.32 4.56 1wiuA4 THR 7 HG23 0.28 0.04 -0.04 -0.04 1.22 1.46 1wiuA4 ALA 8 H 0.15 0.01 0.20 -0.55 8.40 8.22 1wiuA4 ALA 8 HA 0.07 0.10 0.46 -0.75 4.34 4.22 1wiuA4 ALA 8 HB3 0.11 -0.03 0.12 -0.04 1.41 1.57 1wiuA4 SER 9 H 0.35 -0.08 -0.14 -0.55 8.46 8.05 1wiuA4 SER 9 HA -0.29 0.00 0.41 -0.75 4.49 3.87 1wiuA4 SER 9 HB2 -0.61 -0.17 0.18 -0.04 3.95 3.30 1wiuA4 SER 9 HB3 -0.13 0.15 -0.44 -0.04 3.93 3.47 1wiuA4 ARG 10 H 0.03 0.19 0.11 -0.55 8.46 8.24 1wiuA4 ARG 10 HA -0.01 0.07 0.41 -0.75 4.34 4.05 1wiuA4 ARG 10 HB2 0.03 0.33 0.10 -0.04 1.90 2.32 1wiuA4 ARG 10 HB3 0.08 -0.13 -0.06 -0.04 1.80 1.65 1wiuA4 ARG 10 HG2 0.04 -0.03 -0.10 -0.04 1.67 1.54 1wiuA4 ARG 10 HG3 0.02 0.01 0.01 -0.04 1.67 1.66 1wiuA4 ARG 10 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 1wiuA4 ARG 10 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 1wiuA4 LYS 11 H 0.09 0.24 0.17 -0.55 8.42 8.37 1wiuA4 LYS 11 HA 0.10 0.07 0.74 -0.75 4.32 4.48 1wiuA4 LYS 11 HB2 0.03 0.01 0.25 -0.04 1.87 2.12 1wiuA4 LYS 11 HB3 0.04 0.05 -0.09 -0.04 1.79 1.75 1wiuA4 LYS 11 HG2 0.02 0.01 -0.11 -0.04 1.46 1.35 1wiuA4 LYS 11 HG3 0.04 -0.06 -0.09 -0.04 1.46 1.30 1wiuA4 LYS 11 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.50 1wiuA4 LYS 11 HD3 0.01 -0.02 -0.26 -0.04 1.68 1.37 1wiuA4 LYS 11 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.88 1wiuA4 LYS 11 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 1wiuA4 ILE 12 H 0.00 0.42 0.40 -0.55 8.25 8.52 1wiuA4 ILE 12 HA -0.01 0.10 0.66 -0.75 4.18 4.17 1wiuA4 ILE 12 HB -0.23 -0.09 0.01 -0.04 1.89 1.55 1wiuA4 ILE 12 HG12 0.05 -0.01 -0.87 -0.04 1.49 0.62 1wiuA4 ILE 12 HG13 -0.19 -0.05 -0.18 -0.04 1.21 0.74 1wiuA4 ILE 12 HG23 -0.54 -0.02 -0.13 -0.04 0.93 0.19 1wiuA4 ILE 12 HD13 0.05 0.01 0.13 -0.04 0.88 1.03 1wiuA4 LYS 13 H -0.03 0.18 0.05 -0.55 8.42 8.06 1wiuA4 LYS 13 HA -0.08 0.20 0.96 -0.75 4.32 4.64 1wiuA4 LYS 13 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1wiuA4 LYS 13 HB3 -0.03 0.03 0.15 -0.04 1.79 1.90 1wiuA4 LYS 13 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.40 1wiuA4 LYS 13 HG3 -0.03 0.02 -0.18 -0.04 1.46 1.23 1wiuA4 LYS 13 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 1wiuA4 LYS 13 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1wiuA4 LYS 13 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1wiuA4 LYS 13 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1wiuA4 ILE 14 H -0.25 0.44 0.00 -0.55 8.25 7.89 1wiuA4 ILE 14 HA -0.07 0.11 0.65 -0.75 4.18 4.12 1wiuA4 ILE 14 HB -0.25 0.04 -0.09 -0.04 1.89 1.54 1wiuA4 ILE 14 HG12 -1.84 -0.07 -0.19 -0.04 1.49 -0.65 1wiuA4 ILE 14 HG13 -0.63 0.08 -0.10 -0.04 1.21 0.52 1wiuA4 ILE 14 HG23 -0.09 -0.05 -0.09 -0.04 0.93 0.66 1wiuA4 ILE 14 HD13 -1.13 -0.01 -0.15 -0.04 0.88 -0.44 1wiuA4 LYS 15 H -0.07 0.12 0.09 -0.55 8.42 8.00 1wiuA4 LYS 15 HA -0.31 0.10 0.89 -0.75 4.32 4.24 1wiuA4 LYS 15 HB2 -2.81 0.08 -0.05 -0.04 1.87 -0.94 1wiuA4 LYS 15 HB3 -0.89 0.11 0.10 -0.04 1.79 1.07 1wiuA4 LYS 15 HG2 -0.25 0.05 -0.28 -0.04 1.46 0.94 1wiuA4 LYS 15 HG3 -0.15 -0.04 0.03 -0.04 1.46 1.26 1wiuA4 LYS 15 HD2 0.21 -0.01 -0.00 -0.04 1.69 1.84 1wiuA4 LYS 15 HD3 -0.66 0.01 -0.00 -0.04 1.68 0.99 1wiuA4 LYS 15 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.82 1wiuA4 LYS 15 HE3 -0.17 0.06 -0.08 -0.04 2.99 2.76 1wiuA4 ALA 16 H -0.30 -0.03 0.07 -0.55 8.40 7.60 1wiuA4 ALA 16 HA -0.03 -0.06 0.33 -0.75 4.34 3.83 1wiuA4 ALA 16 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 1wiuA4 GLY 17 H 0.08 0.01 0.49 -0.55 8.43 8.46 1wiuA4 GLY 17 HA2 0.12 0.03 0.34 -0.51 4.01 3.99 1wiuA4 GLY 17 HA3 0.15 -0.06 0.40 -0.51 4.01 3.99 1wiuA4 PHE 18 H 0.26 0.30 -0.31 -0.55 8.34 8.05 1wiuA4 PHE 18 HA 0.02 0.19 0.85 -0.75 4.62 4.92 1wiuA4 PHE 18 HB2 0.01 0.24 -0.09 -0.04 3.15 3.27 1wiuA4 PHE 18 HB3 0.02 -0.08 0.05 -0.04 3.06 3.01 1wiuA4 PHE 18 HD2 0.01 0.07 -0.46 -0.04 7.28 6.86 1wiuA4 PHE 18 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1wiuA4 PHE 18 HZ -0.00 -0.03 -0.00 -0.04 7.32 7.25 1wiuA4 THR 19 H 0.05 0.15 0.14 -0.55 8.28 8.08 1wiuA4 THR 19 HA 0.10 0.31 0.98 -0.75 4.39 5.03 1wiuA4 THR 19 HB 0.00 -0.03 0.02 -0.04 4.32 4.27 1wiuA4 THR 19 HG23 -0.00 0.10 -0.03 -0.04 1.22 1.25 1wiuA4 HIS 20 H 0.15 0.12 -0.21 -0.55 8.41 7.92 1wiuA4 HIS 20 HA -0.18 0.24 0.87 -0.75 4.63 4.81 1wiuA4 HIS 20 HB2 -0.25 0.04 -0.06 -0.04 3.26 2.95 1wiuA4 HIS 20 HB3 -0.64 -0.04 -0.14 -0.04 3.20 2.33 1wiuA4 HIS 20 HD2 -0.63 0.01 -0.19 -0.04 6.97 6.11 1wiuA4 HIS 20 HE1 -0.13 0.11 -0.18 -0.04 7.75 7.50 1wiuA4 ASN 21 H -0.69 0.19 0.01 -0.55 8.53 7.49 1wiuA4 ASN 21 HA -0.69 0.20 0.96 -0.75 4.76 4.48 1wiuA4 ASN 21 HB2 -0.35 0.06 0.05 -0.04 2.88 2.60 1wiuA4 ASN 21 HB3 -0.52 0.02 -0.10 -0.04 2.79 2.15 1wiuA4 ASN 21 HD21 -0.18 0.02 -0.00 -0.04 7.03 6.83 1wiuA4 ASN 21 HD22 -0.20 -0.00 0.03 -0.04 7.74 7.53 1wiuA4 LEU 22 H -0.07 0.34 0.08 -0.55 8.37 8.18 1wiuA4 LEU 22 HA -0.18 0.04 0.56 -0.75 4.35 4.02 1wiuA4 LEU 22 HB2 -0.14 -0.04 -0.05 -0.04 1.64 1.37 1wiuA4 LEU 22 HB3 -0.13 -0.05 0.08 -0.04 1.64 1.49 1wiuA4 LEU 22 HG -0.36 0.02 0.02 -0.04 1.64 1.29 1wiuA4 LEU 22 HD13 -0.47 0.00 -0.13 -0.04 0.93 0.29 1wiuA4 LEU 22 HD23 -0.72 -0.04 -0.40 -0.04 0.89 -0.31 1wiuA4 GLU 23 H -0.10 0.16 0.27 -0.55 8.60 8.38 1wiuA4 GLU 23 HA 0.05 0.17 1.07 -0.75 4.29 4.84 1wiuA4 GLU 23 HB2 0.02 -0.05 0.06 -0.04 2.09 2.07 1wiuA4 GLU 23 HB3 0.04 0.02 0.10 -0.04 1.99 2.10 1wiuA4 GLU 23 HG2 -0.01 0.05 -0.25 -0.04 2.34 2.09 1wiuA4 GLU 23 HG3 -0.07 0.05 -0.28 -0.04 2.34 2.00 1wiuA4 VAL 24 H 0.16 0.49 0.43 -0.55 8.24 8.77 1wiuA4 VAL 24 HA 0.22 -0.01 0.63 -0.75 4.13 4.21 1wiuA4 VAL 24 HB 0.51 0.07 -0.22 -0.04 2.12 2.44 1wiuA4 VAL 24 HG13 0.32 -0.05 -0.15 -0.04 0.97 1.05 1wiuA4 VAL 24 HG23 0.22 -0.02 -0.19 -0.04 0.95 0.93 1wiuA4 ASP 25 H 0.23 0.12 0.24 -0.55 8.40 8.45 1wiuA4 ASP 25 HA 0.00 0.03 0.92 -0.75 4.63 4.83 1wiuA4 ASP 25 HB2 0.06 0.01 -0.20 -0.04 2.71 2.53 1wiuA4 ASP 25 HB3 0.07 -0.06 0.02 -0.04 2.70 2.69 1wiuA4 PHE 26 H -0.40 0.56 -0.05 -0.55 8.34 7.91 1wiuA4 PHE 26 HA 0.03 0.36 0.28 -0.75 4.62 4.53 1wiuA4 PHE 26 HB2 0.00 0.00 -0.51 -0.04 3.15 2.60 1wiuA4 PHE 26 HB3 0.02 -0.02 -0.31 -0.04 3.06 2.71 1wiuA4 PHE 26 HD2 0.02 -0.09 -0.46 -0.04 7.28 6.71 1wiuA4 PHE 26 HE2 0.02 0.04 -0.21 -0.04 7.38 7.19 1wiuA4 PHE 26 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 1wiuA4 ILE 27 H 0.10 0.41 0.01 -0.55 8.25 8.22 1wiuA4 ILE 27 HA -0.04 0.10 0.62 -0.75 4.18 4.11 1wiuA4 ILE 27 HB 0.04 -0.05 0.28 -0.04 1.89 2.13 1wiuA4 ILE 27 HG12 0.01 -0.01 0.05 -0.04 1.49 1.50 1wiuA4 ILE 27 HG13 -0.02 0.02 0.03 -0.04 1.21 1.20 1wiuA4 ILE 27 HG23 0.02 0.03 -0.05 -0.04 0.93 0.89 1wiuA4 ILE 27 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.81 1wiuA4 GLY 28 H 0.04 0.37 0.25 -0.55 8.43 8.54 1wiuA4 GLY 28 HA2 0.12 0.57 0.80 -0.51 4.01 5.00 1wiuA4 GLY 28 HA3 0.27 -0.05 0.20 -0.51 4.01 3.92 1wiuA4 ALA 29 H 0.06 0.60 0.16 -0.55 8.40 8.67 1wiuA4 ALA 29 HA 0.05 -0.02 0.20 -0.75 4.34 3.81 1wiuA4 ALA 29 HB3 0.02 0.01 -0.20 -0.04 1.41 1.20 1wiuA4 PRO 30 HA 0.02 0.11 0.31 -0.51 4.44 4.38 1wiuA4 PRO 30 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 1wiuA4 PRO 30 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1wiuA4 PRO 30 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1wiuA4 PRO 30 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1wiuA4 PRO 30 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1wiuA4 PRO 30 HD3 0.02 0.10 0.24 -0.04 3.65 3.97 1wiuA4 ASP 31 H 0.04 0.09 -0.44 -0.55 8.40 7.54 1wiuA4 ASP 31 HA 0.05 0.08 0.44 -0.75 4.63 4.45 1wiuA4 ASP 31 HB2 0.02 -0.11 -0.23 -0.04 2.71 2.35 1wiuA4 ASP 31 HB3 0.03 0.02 0.11 -0.04 2.70 2.82 1wiuA4 PRO 32 HA 0.05 0.00 0.51 -0.51 4.44 4.49 1wiuA4 PRO 32 HB2 0.14 -0.03 0.06 -0.04 2.28 2.41 1wiuA4 PRO 32 HB3 0.13 -0.02 0.04 -0.04 2.02 2.13 1wiuA4 PRO 32 HG2 0.41 0.08 0.11 -0.04 2.03 2.59 1wiuA4 PRO 32 HG3 0.27 0.03 -0.02 -0.04 2.03 2.27 1wiuA4 PRO 32 HD2 0.10 -0.02 0.08 -0.04 3.68 3.80 1wiuA4 PRO 32 HD3 0.09 0.14 -0.45 -0.04 3.65 3.38 1wiuA4 THR 33 H -0.03 0.58 0.12 -0.55 8.28 8.40 1wiuA4 THR 33 HA 0.04 0.11 0.65 -0.75 4.39 4.44 1wiuA4 THR 33 HB -0.03 -0.08 0.04 -0.04 4.32 4.21 1wiuA4 THR 33 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.01 1wiuA4 ALA 34 H 0.04 0.20 -0.01 -0.55 8.40 8.08 1wiuA4 ALA 34 HA -0.31 0.17 0.88 -0.75 4.34 4.32 1wiuA4 ALA 34 HB3 -0.13 0.00 -0.08 -0.04 1.41 1.16 1wiuA4 THR 35 H -0.19 0.66 0.22 -0.55 8.28 8.42 1wiuA4 THR 35 HA 0.02 0.12 0.77 -0.75 4.39 4.54 1wiuA4 THR 35 HB -0.03 0.00 0.00 -0.04 4.32 4.25 1wiuA4 THR 35 HG23 -0.09 0.02 0.20 -0.04 1.22 1.31 1wiuA4 TRP 36 H 0.23 0.20 0.10 -0.55 7.97 7.95 1wiuA4 TRP 36 HA 0.10 0.03 0.65 -0.75 4.62 4.65 1wiuA4 TRP 36 HB2 0.05 0.02 0.14 -0.04 3.23 3.40 1wiuA4 TRP 36 HB3 0.10 0.00 -0.04 -0.04 3.23 3.25 1wiuA4 TRP 36 HD1 0.07 0.06 -0.19 -0.04 7.22 7.12 1wiuA4 TRP 36 HE1 0.10 0.01 -0.25 -0.04 10.20 10.02 1wiuA4 TRP 36 HE3 0.25 0.12 -0.26 -0.04 7.59 7.66 1wiuA4 TRP 36 HZ2 -0.02 0.01 -0.40 -0.04 7.44 6.99 1wiuA4 TRP 36 HZ3 0.34 0.09 -0.23 -0.04 7.13 7.29 1wiuA4 TRP 36 HH2 -1.04 0.02 -0.22 -0.04 7.19 5.91 1wiuA4 THR 37 H 0.15 0.34 0.35 -0.55 8.28 8.57 1wiuA4 THR 37 HA 0.10 -0.09 1.10 -0.75 4.39 4.75 1wiuA4 THR 37 HB 0.04 0.08 0.16 -0.04 4.32 4.56 1wiuA4 THR 37 HG23 0.02 -0.05 0.03 -0.04 1.22 1.18 1wiuA4 VAL 38 H 0.01 0.38 -0.19 -0.55 8.24 7.89 1wiuA4 VAL 38 HA -0.17 0.07 0.78 -0.75 4.13 4.06 1wiuA4 VAL 38 HB -0.17 -0.03 -0.55 -0.04 2.12 1.34 1wiuA4 VAL 38 HG13 -0.07 -0.01 -0.39 -0.04 0.97 0.45 1wiuA4 VAL 38 HG23 -0.52 -0.00 -0.13 -0.04 0.95 0.25 1wiuA4 GLY 39 H -0.14 -0.07 -0.00 -0.55 8.43 7.66 1wiuA4 GLY 39 HA2 -0.00 0.17 0.53 -0.51 4.01 4.20 1wiuA4 GLY 39 HA3 -0.02 -0.17 0.55 -0.51 4.01 3.86 1wiuA4 ASP 40 H -0.01 0.15 0.18 -0.55 8.40 8.17 1wiuA4 ASP 40 HA -0.01 0.06 0.33 -0.75 4.63 4.26 1wiuA4 ASP 40 HB2 -0.02 -0.07 -0.40 -0.04 2.71 2.18 1wiuA4 ASP 40 HB3 -0.01 -0.07 0.14 -0.04 2.70 2.72 1wiuA4 SER 41 H -0.00 -0.06 -0.67 -0.55 8.46 7.18 1wiuA4 SER 41 HA -0.01 0.03 0.26 -0.75 4.49 4.02 1wiuA4 SER 41 HB2 -0.00 -0.12 -0.20 -0.04 3.95 3.59 1wiuA4 SER 41 HB3 -0.01 0.11 0.17 -0.04 3.93 4.16 1wiuA4 GLY 42 H -0.01 0.26 -0.15 -0.55 8.43 7.99 1wiuA4 GLY 42 HA2 -0.01 -0.03 0.28 -0.51 4.01 3.75 1wiuA4 GLY 42 HA3 -0.01 0.13 0.64 -0.51 4.01 4.26 1wiuA4 ALA 43 H -0.01 0.13 -0.00 -0.55 8.40 7.97 1wiuA4 ALA 43 HA -0.01 0.07 0.45 -0.75 4.34 4.10 1wiuA4 ALA 43 HB3 -0.03 0.06 -0.08 -0.04 1.41 1.32 1wiuA4 ALA 44 H -0.01 0.18 0.20 -0.55 8.40 8.22 1wiuA4 ALA 44 HA 0.03 -0.00 1.05 -0.75 4.34 4.67 1wiuA4 ALA 44 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1wiuA4 LEU 45 H 0.09 0.62 0.23 -0.55 8.37 8.77 1wiuA4 LEU 45 HA -0.00 0.13 0.85 -0.75 4.35 4.58 1wiuA4 LEU 45 HB2 0.02 -0.06 -0.05 -0.04 1.64 1.51 1wiuA4 LEU 45 HB3 -0.16 -0.03 -0.32 -0.04 1.64 1.09 1wiuA4 LEU 45 HG 0.30 -0.01 -0.27 -0.04 1.64 1.61 1wiuA4 LEU 45 HD13 0.29 0.00 -0.47 -0.04 0.93 0.71 1wiuA4 LEU 45 HD23 0.02 -0.02 -0.41 -0.04 0.89 0.44 1wiuA4 ALA 46 H -0.00 0.01 0.04 -0.55 8.40 7.90 1wiuA4 ALA 46 HA -0.03 -0.02 0.37 -0.75 4.34 3.91 1wiuA4 ALA 46 HB3 0.04 0.01 -0.10 -0.04 1.41 1.32 1wiuA4 PRO 47 HA -0.01 0.17 0.47 -0.51 4.44 4.56 1wiuA4 PRO 47 HB2 -0.00 0.05 0.09 -0.04 2.28 2.38 1wiuA4 PRO 47 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 1wiuA4 PRO 47 HG2 0.00 0.05 0.01 -0.04 2.03 2.04 1wiuA4 PRO 47 HG3 0.01 0.08 0.02 -0.04 2.03 2.10 1wiuA4 PRO 47 HD2 0.00 -0.09 0.11 -0.04 3.68 3.66 1wiuA4 PRO 47 HD3 0.01 0.22 0.00 -0.04 3.65 3.84 1wiuA4 GLU 48 H -0.02 -0.13 -0.65 -0.55 8.60 7.25 1wiuA4 GLU 48 HA -0.00 0.25 0.86 -0.75 4.29 4.64 1wiuA4 GLU 48 HB2 0.00 -0.11 0.01 -0.04 2.09 1.96 1wiuA4 GLU 48 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 1wiuA4 GLU 48 HG2 0.01 0.12 -0.03 -0.04 2.34 2.39 1wiuA4 GLU 48 HG3 0.01 -0.03 -0.11 -0.04 2.34 2.16 1wiuA4 LEU 49 H -0.05 0.45 -0.16 -0.55 8.37 8.06 1wiuA4 LEU 49 HA -0.06 0.02 0.43 -0.75 4.35 3.98 1wiuA4 LEU 49 HB2 -0.35 -0.01 0.17 -0.04 1.64 1.41 1wiuA4 LEU 49 HB3 -0.38 -0.02 0.29 -0.04 1.64 1.49 1wiuA4 LEU 49 HG -0.13 -0.24 -0.34 -0.04 1.64 0.89 1wiuA4 LEU 49 HD13 -0.49 0.00 -0.20 -0.04 0.93 0.21 1wiuA4 LEU 49 HD23 -0.08 0.00 -0.29 -0.04 0.89 0.49 1wiuA4 LEU 50 H -0.07 0.38 0.05 -0.55 8.37 8.20 1wiuA4 LEU 50 HA -0.07 0.28 0.95 -0.75 4.35 4.75 1wiuA4 LEU 50 HB2 0.09 -0.10 0.11 -0.04 1.64 1.70 1wiuA4 LEU 50 HB3 -0.25 0.02 0.18 -0.04 1.64 1.55 1wiuA4 LEU 50 HG -0.12 0.05 0.02 -0.04 1.64 1.55 1wiuA4 LEU 50 HD13 -0.03 -0.04 -0.36 -0.04 0.93 0.47 1wiuA4 LEU 50 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 1wiuA4 VAL 51 H -0.09 0.29 -0.03 -0.55 8.24 7.86 1wiuA4 VAL 51 HA -0.20 -0.11 0.74 -0.75 4.13 3.81 1wiuA4 VAL 51 HB -0.01 0.03 0.16 -0.04 2.12 2.26 1wiuA4 VAL 51 HG13 -0.09 0.03 -0.10 -0.04 0.97 0.77 1wiuA4 VAL 51 HG23 -0.18 0.03 -0.07 -0.04 0.95 0.70 1wiuA4 ASP 52 H -0.04 0.42 0.54 -0.55 8.40 8.77 1wiuA4 ASP 52 HA 0.04 0.14 0.90 -0.75 4.63 4.96 1wiuA4 ASP 52 HB2 0.01 0.11 0.12 -0.04 2.71 2.91 1wiuA4 ASP 52 HB3 0.01 -0.06 0.08 -0.04 2.70 2.69 1wiuA4 ALA 53 H 0.11 0.25 0.21 -0.55 8.40 8.42 1wiuA4 ALA 53 HA 0.25 -0.14 0.79 -0.75 4.34 4.49 1wiuA4 ALA 53 HB3 0.32 0.05 -0.05 -0.04 1.41 1.68 1wiuA4 LYS 54 H 0.14 0.43 0.14 -0.55 8.42 8.57 1wiuA4 LYS 54 HA 0.06 0.21 0.94 -0.75 4.32 4.77 1wiuA4 LYS 54 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 1wiuA4 LYS 54 HB3 0.01 -0.04 -0.15 -0.04 1.79 1.56 1wiuA4 LYS 54 HG2 -0.06 0.05 -0.13 -0.04 1.46 1.28 1wiuA4 LYS 54 HG3 -0.14 -0.14 -0.45 -0.04 1.46 0.69 1wiuA4 LYS 54 HD2 -0.04 -0.11 0.12 -0.04 1.69 1.62 1wiuA4 LYS 54 HD3 -0.01 0.06 0.12 -0.04 1.68 1.82 1wiuA4 LYS 54 HE2 -0.04 0.03 -0.03 -0.04 2.99 2.91 1wiuA4 LYS 54 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 1wiuA4 SER 55 H 0.02 0.13 0.15 -0.55 8.46 8.21 1wiuA4 SER 55 HA 0.13 0.08 0.33 -0.75 4.49 4.27 1wiuA4 SER 55 HB2 0.04 0.10 0.07 -0.04 3.95 4.12 1wiuA4 SER 55 HB3 0.02 -0.03 0.19 -0.04 3.93 4.07 1wiuA4 SER 56 H -0.15 -0.01 -0.11 -0.55 8.46 7.64 1wiuA4 SER 56 HA -0.37 0.14 1.06 -0.75 4.49 4.57 1wiuA4 SER 56 HB2 -0.14 -0.08 0.07 -0.04 3.95 3.76 1wiuA4 SER 56 HB3 -0.15 -0.05 0.17 -0.04 3.93 3.87 1wiuA4 THR 57 H -0.79 0.55 -0.48 -0.55 8.28 7.01 1wiuA4 THR 57 HA -0.62 -0.23 0.43 -0.75 4.39 3.21 1wiuA4 THR 57 HB -0.19 0.22 -0.18 -0.04 4.32 4.12 1wiuA4 THR 57 HG23 -0.06 -0.04 -0.24 -0.04 1.22 0.84 1wiuA4 THR 58 H 0.11 0.63 0.26 -0.55 8.28 8.73 1wiuA4 THR 58 HA 0.23 -0.15 0.50 -0.75 4.39 4.21 1wiuA4 THR 58 HB 0.56 0.32 -0.02 -0.04 4.32 5.14 1wiuA4 THR 58 HG23 0.47 -0.04 -0.41 -0.04 1.22 1.20 1wiuA4 SER 59 H 0.27 0.57 0.21 -0.55 8.46 8.96 1wiuA4 SER 59 HA 0.15 -0.01 0.58 -0.75 4.49 4.46 1wiuA4 SER 59 HB2 0.13 0.09 0.03 -0.04 3.95 4.16 1wiuA4 SER 59 HB3 0.09 -0.08 0.26 -0.04 3.93 4.16 1wiuA4 ILE 60 H -0.20 0.31 0.15 -0.55 8.25 7.96 1wiuA4 ILE 60 HA -0.08 0.15 1.20 -0.75 4.18 4.69 1wiuA4 ILE 60 HB -0.56 -0.05 0.09 -0.04 1.89 1.32 1wiuA4 ILE 60 HG12 -0.92 -0.05 -0.09 -0.04 1.49 0.40 1wiuA4 ILE 60 HG13 -0.40 -0.00 -0.30 -0.04 1.21 0.47 1wiuA4 ILE 60 HG23 -1.81 -0.00 -0.32 -0.04 0.93 -1.24 1wiuA4 ILE 60 HD13 -1.18 0.01 -0.17 -0.04 0.88 -0.51 1wiuA4 PHE 61 H -0.01 0.27 -0.11 -0.55 8.34 7.93 1wiuA4 PHE 61 HA 0.10 0.22 1.01 -0.75 4.62 5.19 1wiuA4 PHE 61 HB2 -0.09 0.32 0.30 -0.04 3.15 3.63 1wiuA4 PHE 61 HB3 -0.04 -0.08 0.06 -0.04 3.06 2.96 1wiuA4 PHE 61 HD2 -0.03 -0.06 -0.30 -0.04 7.28 6.85 1wiuA4 PHE 61 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 1wiuA4 PHE 61 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.21 1wiuA4 PHE 62 H 0.17 0.60 0.21 -0.55 8.34 8.77 1wiuA4 PHE 62 HA -0.00 0.21 0.80 -0.75 4.62 4.88 1wiuA4 PHE 62 HB2 -0.01 -0.14 0.14 -0.04 3.15 3.11 1wiuA4 PHE 62 HB3 -0.06 0.04 0.12 -0.04 3.06 3.12 1wiuA4 PHE 62 HD2 -0.22 -0.04 -0.35 -0.04 7.28 6.63 1wiuA4 PHE 62 HE2 -1.22 0.02 -0.24 -0.04 7.38 5.90 1wiuA4 PHE 62 HZ -0.82 0.04 -0.18 -0.04 7.32 6.32 1wiuA4 PRO 63 HA 0.09 -0.02 0.55 -0.51 4.44 4.55 1wiuA4 PRO 63 HB2 0.09 0.09 0.01 -0.04 2.28 2.42 1wiuA4 PRO 63 HB3 0.16 0.03 0.11 -0.04 2.02 2.29 1wiuA4 PRO 63 HG2 0.10 0.10 -0.07 -0.04 2.03 2.11 1wiuA4 PRO 63 HG3 0.25 0.08 0.01 -0.04 2.03 2.32 1wiuA4 PRO 63 HD2 0.11 0.12 -0.26 -0.04 3.68 3.61 1wiuA4 PRO 63 HD3 0.32 0.06 0.07 -0.04 3.65 4.05 1wiuA4 SER 64 H 0.09 -0.05 -0.66 -0.55 8.46 7.29 1wiuA4 SER 64 HA 0.07 0.23 0.79 -0.75 4.49 4.83 1wiuA4 SER 64 HB2 0.04 0.11 0.07 -0.04 3.95 4.12 1wiuA4 SER 64 HB3 0.04 -0.02 0.10 -0.04 3.93 4.01 1wiuA4 ALA 65 H 0.14 0.74 -0.09 -0.55 8.40 8.64 1wiuA4 ALA 65 HA 0.14 0.06 0.64 -0.75 4.34 4.42 1wiuA4 ALA 65 HB3 0.15 0.03 -0.01 -0.04 1.41 1.54 1wiuA4 LYS 66 H 0.09 0.22 0.21 -0.55 8.42 8.39 1wiuA4 LYS 66 HA 0.04 -0.11 0.79 -0.75 4.32 4.27 1wiuA4 LYS 66 HB2 0.06 0.21 -0.21 -0.04 1.87 1.89 1wiuA4 LYS 66 HB3 0.04 -0.11 0.02 -0.04 1.79 1.70 1wiuA4 LYS 66 HG2 0.03 -0.15 0.25 -0.04 1.46 1.55 1wiuA4 LYS 66 HG3 0.05 0.15 0.10 -0.04 1.46 1.72 1wiuA4 LYS 66 HD2 0.02 -0.09 0.06 -0.04 1.69 1.64 1wiuA4 LYS 66 HD3 0.03 0.07 0.04 -0.04 1.68 1.78 1wiuA4 LYS 66 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1wiuA4 LYS 66 HE3 0.03 0.05 0.01 -0.04 2.99 3.03 1wiuA4 ARG 67 H 0.01 0.14 0.12 -0.55 8.46 8.17 1wiuA4 ARG 67 HA -0.00 0.30 0.37 -0.75 4.34 4.25 1wiuA4 ARG 67 HB2 0.00 0.09 0.08 -0.04 1.90 2.03 1wiuA4 ARG 67 HB3 -0.01 -0.01 0.16 -0.04 1.80 1.89 1wiuA4 ARG 67 HG2 0.00 0.05 0.07 -0.04 1.67 1.76 1wiuA4 ARG 67 HG3 0.01 -0.29 0.13 -0.04 1.67 1.48 1wiuA4 ARG 67 HD2 0.01 0.11 -0.35 -0.04 3.22 2.95 1wiuA4 ARG 67 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1wiuA4 ALA 68 H 0.03 -0.02 -0.37 -0.55 8.40 7.49 1wiuA4 ALA 68 HA 0.03 0.10 0.38 -0.75 4.34 4.09 1wiuA4 ALA 68 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 1wiuA4 ASP 69 H 0.07 0.05 -0.14 -0.55 8.40 7.83 1wiuA4 ASP 69 HA 0.12 0.01 0.29 -0.75 4.63 4.30 1wiuA4 ASP 69 HB2 0.14 -0.03 0.11 -0.04 2.71 2.89 1wiuA4 ASP 69 HB3 0.31 -0.02 -0.00 -0.04 2.70 2.95 1wiuA4 SER 70 H 0.07 0.25 -0.74 -0.55 8.46 7.49 1wiuA4 SER 70 HA 0.11 0.00 0.32 -0.75 4.49 4.17 1wiuA4 SER 70 HB2 0.03 -0.19 0.21 -0.04 3.95 3.95 1wiuA4 SER 70 HB3 0.03 0.06 0.30 -0.04 3.93 4.28 1wiuA4 GLY 71 H 0.23 0.44 0.47 -0.55 8.43 9.01 1wiuA4 GLY 71 HA2 0.04 0.06 0.55 -0.51 4.01 4.15 1wiuA4 GLY 71 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 1wiuA4 ASN 72 H -0.01 0.03 0.20 -0.55 8.53 8.20 1wiuA4 ASN 72 HA 0.16 0.11 1.02 -0.75 4.76 5.29 1wiuA4 ASN 72 HB2 0.03 -0.11 0.22 -0.04 2.88 2.98 1wiuA4 ASN 72 HB3 0.06 0.08 -0.02 -0.04 2.79 2.87 1wiuA4 ASN 72 HD21 0.01 -0.19 0.15 -0.04 7.03 6.96 1wiuA4 ASN 72 HD22 0.02 0.10 0.03 -0.04 7.74 7.84 1wiuA4 TYR 73 H 0.52 0.21 0.24 -0.55 8.29 8.70 1wiuA4 TYR 73 HA 0.26 0.04 0.57 -0.75 4.56 4.68 1wiuA4 TYR 73 HB2 0.36 0.17 0.23 -0.04 3.06 3.78 1wiuA4 TYR 73 HB3 0.50 -0.01 -0.02 -0.04 2.98 3.41 1wiuA4 TYR 73 HD2 0.17 -0.00 -0.06 -0.04 7.15 7.21 1wiuA4 TYR 73 HE2 -0.01 0.08 -0.10 -0.04 6.85 6.78 1wiuA4 LYS 74 H 0.19 0.35 0.05 -0.55 8.42 8.45 1wiuA4 LYS 74 HA 0.18 0.04 0.97 -0.75 4.32 4.76 1wiuA4 LYS 74 HB2 0.06 0.09 -0.09 -0.04 1.87 1.90 1wiuA4 LYS 74 HB3 0.03 0.01 -0.09 -0.04 1.79 1.70 1wiuA4 LYS 74 HG2 -0.00 -0.13 -0.00 -0.04 1.46 1.29 1wiuA4 LYS 74 HG3 0.01 -0.06 -0.12 -0.04 1.46 1.25 1wiuA4 LYS 74 HD2 -0.03 0.02 -0.19 -0.04 1.69 1.44 1wiuA4 LYS 74 HD3 -0.07 0.08 -0.27 -0.04 1.68 1.37 1wiuA4 LYS 74 HE2 -0.05 -0.04 -0.11 -0.04 2.99 2.75 1wiuA4 LYS 74 HE3 -0.03 -0.03 -0.10 -0.04 2.99 2.80 1wiuA4 LEU 75 H 0.05 0.58 0.29 -0.55 8.37 8.75 1wiuA4 LEU 75 HA -0.17 0.12 1.18 -0.75 4.35 4.73 1wiuA4 LEU 75 HB2 -1.49 -0.07 -0.03 -0.04 1.64 -0.00 1wiuA4 LEU 75 HB3 -1.14 0.01 0.00 -0.04 1.64 0.48 1wiuA4 LEU 75 HG -0.68 0.09 -0.31 -0.04 1.64 0.71 1wiuA4 LEU 75 HD13 -2.08 -0.03 -0.38 -0.04 0.93 -1.60 1wiuA4 LEU 75 HD23 -0.40 -0.05 -0.29 -0.04 0.89 0.11 1wiuA4 LYS 76 H -0.27 0.60 0.29 -0.55 8.42 8.49 1wiuA4 LYS 76 HA -0.21 0.05 1.10 -0.75 4.32 4.50 1wiuA4 LYS 76 HB2 -0.11 0.01 -0.12 -0.04 1.87 1.60 1wiuA4 LYS 76 HB3 -0.12 -0.02 0.12 -0.04 1.79 1.72 1wiuA4 LYS 76 HG2 -0.12 -0.09 -0.20 -0.04 1.46 1.01 1wiuA4 LYS 76 HG3 -0.14 0.41 -0.02 -0.04 1.46 1.67 1wiuA4 LYS 76 HD2 -0.08 -0.01 -0.17 -0.04 1.69 1.39 1wiuA4 LYS 76 HD3 -0.08 -0.02 -0.13 -0.04 1.68 1.41 1wiuA4 LYS 76 HE2 -0.06 -0.00 -0.07 -0.04 2.99 2.81 1wiuA4 LYS 76 HE3 -0.06 -0.02 -0.08 -0.04 2.99 2.79 1wiuA4 VAL 77 H -0.32 0.35 0.17 -0.55 8.24 7.89 1wiuA4 VAL 77 HA -0.35 0.37 1.26 -0.75 4.13 4.65 1wiuA4 VAL 77 HB -1.23 0.05 -0.18 -0.04 2.12 0.72 1wiuA4 VAL 77 HG13 -0.84 -0.02 -0.28 -0.04 0.97 -0.21 1wiuA4 VAL 77 HG23 -0.87 -0.01 -0.09 -0.04 0.95 -0.05 1wiuA4 LYS 78 H -0.16 0.47 0.32 -0.55 8.42 8.49 1wiuA4 LYS 78 HA -0.09 0.05 0.98 -0.75 4.32 4.49 1wiuA4 LYS 78 HB2 -0.06 -0.02 0.04 -0.04 1.87 1.79 1wiuA4 LYS 78 HB3 -0.05 0.06 0.10 -0.04 1.79 1.86 1wiuA4 LYS 78 HG2 -0.08 -0.01 -0.13 -0.04 1.46 1.20 1wiuA4 LYS 78 HG3 -0.10 0.03 -0.05 -0.04 1.46 1.29 1wiuA4 LYS 78 HD2 -0.06 -0.00 -0.03 -0.04 1.69 1.56 1wiuA4 LYS 78 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1wiuA4 LYS 78 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.87 1wiuA4 LYS 78 HE3 -0.06 -0.01 -0.09 -0.04 2.99 2.79 1wiuA4 ASN 79 H -0.03 0.46 0.12 -0.55 8.53 8.54 1wiuA4 ASN 79 HA 0.01 -0.01 0.44 -0.75 4.76 4.43 1wiuA4 ASN 79 HB2 0.03 0.14 -0.11 -0.04 2.88 2.90 1wiuA4 ASN 79 HB3 0.02 -0.06 -0.11 -0.04 2.79 2.60 1wiuA4 ASN 79 HD21 0.03 1.13 0.02 -0.04 7.03 8.17 1wiuA4 ASN 79 HD22 0.04 0.13 -0.86 -0.04 7.74 7.00 1wiuA4 GLU 80 H 0.01 0.18 0.05 -0.55 8.60 8.29 1wiuA4 GLU 80 HA 0.00 0.03 0.39 -0.75 4.29 3.95 1wiuA4 GLU 80 HB2 0.01 0.04 -0.26 -0.04 2.09 1.84 1wiuA4 GLU 80 HB3 0.00 -0.06 0.21 -0.04 1.99 2.10 1wiuA4 GLU 80 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1wiuA4 GLU 80 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 1wiuA4 LEU 81 H 0.00 -0.02 0.42 -0.55 8.37 8.23 1wiuA4 LEU 81 HA -0.01 0.18 0.95 -0.75 4.35 4.72 1wiuA4 LEU 81 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.66 1wiuA4 LEU 81 HB3 -0.00 -0.01 0.13 -0.04 1.64 1.71 1wiuA4 LEU 81 HG -0.00 -0.14 -0.25 -0.04 1.64 1.20 1wiuA4 LEU 81 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1wiuA4 LEU 81 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 1wiuA4 GLY 82 H -0.00 0.08 0.36 -0.55 8.43 8.32 1wiuA4 GLY 82 HA2 -0.01 0.13 0.77 -0.51 4.01 4.39 1wiuA4 GLY 82 HA3 -0.00 -0.07 0.43 -0.51 4.01 3.86 1wiuA4 GLU 83 H -0.02 0.24 0.27 -0.55 8.60 8.54 1wiuA4 GLU 83 HA -0.06 0.10 0.68 -0.75 4.29 4.26 1wiuA4 GLU 83 HB2 -0.07 0.02 0.01 -0.04 2.09 2.00 1wiuA4 GLU 83 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.88 1wiuA4 GLU 83 HG2 -0.03 0.09 -0.33 -0.04 2.34 2.03 1wiuA4 GLU 83 HG3 -0.03 -0.02 -0.05 -0.04 2.34 2.20 1wiuA4 ASP 84 H -0.12 0.55 0.28 -0.55 8.40 8.56 1wiuA4 ASP 84 HA -0.06 0.08 0.61 -0.75 4.63 4.51 1wiuA4 ASP 84 HB2 -0.04 0.18 -0.15 -0.04 2.71 2.66 1wiuA4 ASP 84 HB3 -0.07 -0.11 0.03 -0.04 2.70 2.50 1wiuA4 GLU 85 H -0.08 0.29 0.21 -0.55 8.60 8.48 1wiuA4 GLU 85 HA -0.17 -0.06 0.79 -0.75 4.29 4.09 1wiuA4 GLU 85 HB2 -0.12 0.16 0.12 -0.04 2.09 2.21 1wiuA4 GLU 85 HB3 -0.11 -0.01 -0.35 -0.04 1.99 1.48 1wiuA4 GLU 85 HG2 -0.10 0.01 -0.37 -0.04 2.34 1.83 1wiuA4 GLU 85 HG3 -0.07 -0.02 -0.13 -0.04 2.34 2.08 1wiuA4 ALA 86 H -0.15 0.44 0.23 -0.55 8.40 8.37 1wiuA4 ALA 86 HA -0.21 0.22 0.96 -0.75 4.34 4.57 1wiuA4 ALA 86 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.35 1wiuA4 ILE 87 H -0.41 0.21 0.14 -0.55 8.25 7.65 1wiuA4 ILE 87 HA -0.20 0.10 0.79 -0.75 4.18 4.12 1wiuA4 ILE 87 HB -0.13 0.03 -0.01 -0.04 1.89 1.74 1wiuA4 ILE 87 HG12 -0.02 -0.04 -0.11 -0.04 1.49 1.28 1wiuA4 ILE 87 HG13 -0.04 0.00 -0.08 -0.04 1.21 1.05 1wiuA4 ILE 87 HG23 -0.18 -0.00 0.01 -0.04 0.93 0.72 1wiuA4 ILE 87 HD13 -0.03 -0.06 -0.32 -0.04 0.88 0.43 1wiuA4 PHE 88 H 0.13 0.34 -0.01 -0.55 8.34 8.24 1wiuA4 PHE 88 HA 0.13 -0.07 0.55 -0.75 4.62 4.48 1wiuA4 PHE 88 HB2 0.43 0.20 0.16 -0.04 3.15 3.89 1wiuA4 PHE 88 HB3 0.19 -0.08 -0.08 -0.04 3.06 3.05 1wiuA4 PHE 88 HD2 0.35 0.00 -0.08 -0.04 7.28 7.51 1wiuA4 PHE 88 HE2 0.02 -0.11 -0.06 -0.04 7.38 7.19 1wiuA4 PHE 88 HZ 0.16 -0.07 -0.08 -0.04 7.32 7.29 1wiuA4 GLU 89 H 0.13 0.58 0.02 -0.55 8.60 8.79 1wiuA4 GLU 89 HA 0.18 -0.05 0.75 -0.75 4.29 4.41 1wiuA4 GLU 89 HB2 0.06 0.14 0.24 -0.04 2.09 2.49 1wiuA4 GLU 89 HB3 0.06 -0.08 0.24 -0.04 1.99 2.17 1wiuA4 GLU 89 HG2 0.08 -0.09 0.04 -0.04 2.34 2.33 1wiuA4 GLU 89 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 1wiuA4 VAL 90 H 0.32 0.29 0.46 -0.55 8.24 8.76 1wiuA4 VAL 90 HA -0.05 0.06 0.93 -0.75 4.13 4.31 1wiuA4 VAL 90 HB 0.28 0.00 0.11 -0.04 2.12 2.48 1wiuA4 VAL 90 HG13 -0.47 0.02 -0.21 -0.04 0.97 0.27 1wiuA4 VAL 90 HG23 -0.27 0.02 -0.21 -0.04 0.95 0.45 1wiuA4 ILE 91 H -0.08 0.47 0.30 -0.55 8.25 8.39 1wiuA4 ILE 91 HA 0.01 0.13 0.84 -0.75 4.18 4.41 1wiuA4 ILE 91 HB -0.01 0.00 0.06 -0.04 1.89 1.90 1wiuA4 ILE 91 HG12 -0.03 -0.00 -0.05 -0.04 1.49 1.36 1wiuA4 ILE 91 HG13 -0.03 -0.07 -0.03 -0.04 1.21 1.04 1wiuA4 ILE 91 HG23 -0.07 -0.06 0.14 -0.04 0.93 0.90 1wiuA4 ILE 91 HD13 0.00 0.01 -0.00 -0.04 0.88 0.84 1wiuA4 VAL 92 H -0.02 0.22 0.09 -0.55 8.24 7.97 1wiuA4 VAL 92 HA -0.11 0.48 0.57 -0.75 4.13 4.33 1wiuA4 VAL 92 HB 0.01 0.04 -0.23 -0.04 2.12 1.90 1wiuA4 VAL 92 HG13 -0.03 -0.07 -0.96 -0.04 0.97 -0.14 1wiuA4 VAL 92 HG23 -0.03 0.08 -0.65 -0.04 0.95 0.31 1wiuA4 GLN 93 H -0.14 0.62 0.12 -0.55 8.47 8.52 1wiuA4 GLN 93 HA -0.07 0.16 0.56 -0.75 4.36 4.26 1wiuA4 GLN 93 HB2 -0.07 0.01 -0.28 -0.04 2.15 1.77 1wiuA4 GLN 93 HB3 -0.09 0.03 0.03 -0.04 2.02 1.96 1wiuA4 GLN 93 HG2 -0.05 -0.01 0.13 -0.04 2.40 2.43 1wiuA4 GLN 93 HG3 -0.04 0.03 -0.01 -0.04 2.39 2.33 1wiuA4 GLN 93 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.87 1wiuA4 GLN 93 HE22 -0.03 0.01 0.00 -0.04 7.69 7.62