============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 30 0.840 30.601 -10.135 -24.967 -99.200 -91.000 TYR 35 0.840 24.843 -0.796 -18.814 -99.200 -91.000 TYR 41 0.840 22.251 -2.852 -12.326 -99.200 -91.000 HIS 42 0.900 23.021 -12.924 -11.298 -99.200 -91.000 TYR 61 0.840 21.203 -22.545 -17.365 -99.200 -91.000 PHE 77 1.000 19.676 -5.003 -24.540 -99.200 -91.000 TRP 84 1.040 5.479 -13.044 -32.194 -99.200 -91.000 TRP6 84 1.020 3.343 -12.170 -31.706 -99.200 -91.000 TRP 99 1.040 13.970 -2.275 -20.654 -99.200 -91.000 TRP6 99 1.020 12.562 -1.602 -18.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2duwA8 MET 1 HA 0.00 -0.10 0.18 -0.75 4.52 3.85 2duwA8 MET 1 HB2 0.01 -0.13 -0.02 -0.04 2.15 1.96 2duwA8 MET 1 HB3 0.00 0.03 0.03 -0.04 2.03 2.05 2duwA8 MET 1 HG2 0.00 0.01 -0.02 -0.04 2.63 2.59 2duwA8 MET 1 HG3 0.00 0.03 -0.27 -0.04 2.56 2.28 2duwA8 MET 1 HE3 0.00 0.01 -0.02 -0.04 2.10 2.04 2duwA8 LYS 2 H 0.01 0.03 0.09 -0.55 8.42 7.99 2duwA8 LYS 2 HA 0.01 0.22 0.58 -0.75 4.32 4.37 2duwA8 LYS 2 HB2 0.01 -0.09 0.20 -0.04 1.87 1.94 2duwA8 LYS 2 HB3 0.01 -0.08 0.06 -0.04 1.79 1.73 2duwA8 LYS 2 HG2 0.01 0.04 0.01 -0.04 1.46 1.47 2duwA8 LYS 2 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 2duwA8 LYS 2 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 2duwA8 LYS 2 HD3 0.00 0.11 0.03 -0.04 1.68 1.78 2duwA8 LYS 2 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2duwA8 LYS 2 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 2duwA8 GLU 3 H 0.01 0.00 0.06 -0.55 8.60 8.13 2duwA8 GLU 3 HA 0.01 -0.07 0.22 -0.75 4.29 3.69 2duwA8 GLU 3 HB2 0.01 -0.02 -0.32 -0.04 2.09 1.72 2duwA8 GLU 3 HB3 0.01 0.22 0.02 -0.04 1.99 2.20 2duwA8 GLU 3 HG2 0.01 0.02 0.09 -0.04 2.34 2.41 2duwA8 GLU 3 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 2duwA8 ASN 4 H 0.01 -0.18 -0.40 -0.55 8.53 7.42 2duwA8 ASN 4 HA 0.01 0.29 0.75 -0.75 4.76 5.05 2duwA8 ASN 4 HB2 0.01 -0.16 0.08 -0.04 2.88 2.77 2duwA8 ASN 4 HB3 0.01 0.00 -0.02 -0.04 2.79 2.74 2duwA8 ASN 4 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 2duwA8 ASN 4 HD22 0.00 0.02 0.00 -0.04 7.74 7.73 2duwA8 ASP 5 H 0.02 -0.02 0.10 -0.55 8.40 7.95 2duwA8 ASP 5 HA 0.02 0.24 0.52 -0.75 4.63 4.66 2duwA8 ASP 5 HB2 0.02 0.10 0.13 -0.04 2.71 2.92 2duwA8 ASP 5 HB3 0.02 -0.10 0.09 -0.04 2.70 2.67 2duwA8 ILE 6 H 0.05 0.21 0.17 -0.55 8.25 8.13 2duwA8 ILE 6 HA 0.06 0.19 0.37 -0.75 4.18 4.05 2duwA8 ILE 6 HB 0.15 0.04 0.02 -0.04 1.89 2.06 2duwA8 ILE 6 HG12 0.07 0.01 0.11 -0.04 1.49 1.64 2duwA8 ILE 6 HG13 0.08 -0.09 -0.02 -0.04 1.21 1.14 2duwA8 ILE 6 HG23 0.12 0.05 0.06 -0.04 0.93 1.12 2duwA8 ILE 6 HD13 0.18 0.02 -0.05 -0.04 0.88 1.00 2duwA8 ALA 7 H 0.05 0.03 -0.47 -0.55 8.40 7.46 2duwA8 ALA 7 HA 0.04 0.12 0.32 -0.75 4.34 4.06 2duwA8 ALA 7 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 2duwA8 GLY 8 H 0.03 0.41 -0.33 -0.55 8.43 7.98 2duwA8 GLY 8 HA2 0.02 0.11 0.51 -0.51 4.01 4.13 2duwA8 GLY 8 HA3 0.02 -0.06 0.27 -0.51 4.01 3.72 2duwA8 ILE 9 H 0.03 0.22 -0.21 -0.55 8.25 7.74 2duwA8 ILE 9 HA 0.02 0.09 0.54 -0.75 4.18 4.08 2duwA8 ILE 9 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 2duwA8 ILE 9 HG12 0.03 0.10 0.02 -0.04 1.49 1.59 2duwA8 ILE 9 HG13 0.02 0.00 -0.04 -0.04 1.21 1.15 2duwA8 ILE 9 HG23 0.03 0.01 0.03 -0.04 0.93 0.95 2duwA8 ILE 9 HD13 0.03 -0.03 -0.23 -0.04 0.88 0.61 2duwA8 LEU 10 H 0.03 0.48 -0.16 -0.55 8.37 8.18 2duwA8 LEU 10 HA 0.01 0.19 0.58 -0.75 4.35 4.38 2duwA8 LEU 10 HB2 -0.01 -0.05 0.02 -0.04 1.64 1.56 2duwA8 LEU 10 HB3 0.03 0.05 0.03 -0.04 1.64 1.71 2duwA8 LEU 10 HG 0.02 0.16 -0.10 -0.04 1.64 1.68 2duwA8 LEU 10 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 2duwA8 LEU 10 HD23 0.04 -0.04 -0.14 -0.04 0.89 0.71 2duwA8 THR 11 H 0.02 0.17 -0.32 -0.55 8.28 7.60 2duwA8 THR 11 HA 0.01 0.10 0.56 -0.75 4.39 4.31 2duwA8 THR 11 HB 0.02 0.05 0.13 -0.04 4.32 4.48 2duwA8 THR 11 HG23 0.01 -0.05 -0.00 -0.04 1.22 1.14 2duwA8 SER 12 H 0.01 0.13 -0.41 -0.55 8.46 7.65 2duwA8 SER 12 HA 0.00 0.06 0.61 -0.75 4.49 4.41 2duwA8 SER 12 HB2 0.01 0.03 0.15 -0.04 3.95 4.09 2duwA8 SER 12 HB3 0.01 -0.05 0.23 -0.04 3.93 4.08 2duwA8 THR 13 H 0.01 0.33 0.05 -0.55 8.28 8.12 2duwA8 THR 13 HA 0.01 0.16 0.85 -0.75 4.39 4.66 2duwA8 THR 13 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 2duwA8 THR 13 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 2duwA8 ARG 14 H 0.01 0.18 0.05 -0.55 8.46 8.16 2duwA8 ARG 14 HA 0.03 0.18 0.95 -0.75 4.34 4.75 2duwA8 ARG 14 HB2 0.11 -0.07 0.02 -0.04 1.90 1.92 2duwA8 ARG 14 HB3 0.05 0.14 -0.03 -0.04 1.80 1.91 2duwA8 ARG 14 HG2 -0.00 0.07 0.02 -0.04 1.67 1.72 2duwA8 ARG 14 HG3 0.01 -0.04 0.22 -0.04 1.67 1.82 2duwA8 ARG 14 HD2 -0.06 0.01 0.05 -0.04 3.22 3.17 2duwA8 ARG 14 HD3 -0.00 -0.07 0.06 -0.04 3.22 3.17 2duwA8 THR 15 H 0.03 0.28 0.05 -0.55 8.28 8.09 2duwA8 THR 15 HA 0.10 0.18 0.90 -0.75 4.39 4.82 2duwA8 THR 15 HB 0.03 -0.24 0.14 -0.04 4.32 4.21 2duwA8 THR 15 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 2duwA8 ILE 16 H 0.04 0.48 0.28 -0.55 8.25 8.50 2duwA8 ILE 16 HA -0.03 0.19 1.08 -0.75 4.18 4.67 2duwA8 ILE 16 HB -0.03 0.18 0.09 -0.04 1.89 2.09 2duwA8 ILE 16 HG12 -0.19 -0.03 -0.11 -0.04 1.49 1.12 2duwA8 ILE 16 HG13 -0.08 0.04 -0.31 -0.04 1.21 0.82 2duwA8 ILE 16 HG23 -0.03 -0.05 -0.09 -0.04 0.93 0.71 2duwA8 ILE 16 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.75 2duwA8 ALA 17 H -0.02 0.45 0.39 -0.55 8.40 8.67 2duwA8 ALA 17 HA -0.05 -0.04 1.08 -0.75 4.34 4.58 2duwA8 ALA 17 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2duwA8 LEU 18 H -0.01 0.20 -0.31 -0.55 8.37 7.70 2duwA8 LEU 18 HA 0.06 0.19 0.81 -0.75 4.35 4.65 2duwA8 LEU 18 HB2 0.02 -0.01 -0.08 -0.04 1.64 1.53 2duwA8 LEU 18 HB3 0.01 -0.11 0.00 -0.04 1.64 1.50 2duwA8 LEU 18 HG 0.03 0.05 -0.07 -0.04 1.64 1.62 2duwA8 LEU 18 HD13 0.11 -0.05 -0.35 -0.04 0.93 0.60 2duwA8 LEU 18 HD23 0.26 0.01 -0.11 -0.04 0.89 1.01 2duwA8 VAL 19 H 0.03 0.43 0.25 -0.55 8.24 8.40 2duwA8 VAL 19 HA 0.01 0.11 0.78 -0.75 4.13 4.28 2duwA8 VAL 19 HB 0.01 -0.08 0.26 -0.04 2.12 2.26 2duwA8 VAL 19 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.87 2duwA8 VAL 19 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.91 2duwA8 GLY 20 H 0.02 0.36 0.35 -0.55 8.43 8.62 2duwA8 GLY 20 HA2 0.03 0.11 0.49 -0.51 4.01 4.13 2duwA8 GLY 20 HA3 0.04 0.02 0.66 -0.51 4.01 4.22 2duwA8 ALA 21 H 0.02 0.36 -0.04 -0.55 8.40 8.20 2duwA8 ALA 21 HA 0.00 0.13 0.80 -0.75 4.34 4.52 2duwA8 ALA 21 HB3 -0.05 -0.00 -0.02 -0.04 1.41 1.30 2duwA8 SER 22 H 0.05 0.16 0.03 -0.55 8.46 8.15 2duwA8 SER 22 HA 0.04 0.21 0.77 -0.75 4.49 4.76 2duwA8 SER 22 HB2 0.07 -0.01 -0.01 -0.04 3.95 3.96 2duwA8 SER 22 HB3 0.05 0.00 0.09 -0.04 3.93 4.03 2duwA8 ASP 23 H 0.08 0.17 0.03 -0.55 8.40 8.13 2duwA8 ASP 23 HA 0.28 0.20 0.61 -0.75 4.63 4.97 2duwA8 ASP 23 HB2 0.07 0.05 0.19 -0.04 2.71 2.97 2duwA8 ASP 23 HB3 0.08 0.03 0.03 -0.04 2.70 2.81 2duwA8 LYS 24 H 0.24 0.21 -0.80 -0.55 8.42 7.52 2duwA8 LYS 24 HA 0.02 0.28 0.89 -0.75 4.32 4.75 2duwA8 LYS 24 HB2 0.10 -0.04 0.06 -0.04 1.87 1.95 2duwA8 LYS 24 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 2duwA8 LYS 24 HG2 0.05 -0.06 -0.24 -0.04 1.46 1.17 2duwA8 LYS 24 HG3 0.05 0.02 -0.05 -0.04 1.46 1.44 2duwA8 LYS 24 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 2duwA8 LYS 24 HD3 0.02 0.11 -0.00 -0.04 1.68 1.76 2duwA8 LYS 24 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2duwA8 LYS 24 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2duwA8 PRO 25 HA -0.71 0.04 0.38 -0.51 4.44 3.64 2duwA8 PRO 25 HB2 -0.30 0.07 0.01 -0.04 2.28 2.02 2duwA8 PRO 25 HB3 -0.81 0.04 0.04 -0.04 2.02 1.25 2duwA8 PRO 25 HG2 -0.15 0.04 -0.02 -0.04 2.03 1.86 2duwA8 PRO 25 HG3 -0.21 0.08 0.01 -0.04 2.03 1.86 2duwA8 PRO 25 HD2 -0.08 0.14 0.23 -0.04 3.68 3.93 2duwA8 PRO 25 HD3 -0.17 0.19 -0.33 -0.04 3.65 3.30 2duwA8 ASP 26 H -0.06 0.04 -0.61 -0.55 8.40 7.23 2duwA8 ASP 26 HA -0.04 0.22 0.71 -0.75 4.63 4.77 2duwA8 ASP 26 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.66 2duwA8 ASP 26 HB3 -0.02 0.03 0.18 -0.04 2.70 2.84 2duwA8 ARG 27 H 0.02 0.21 -0.47 -0.55 8.46 7.67 2duwA8 ARG 27 HA 0.02 0.30 0.91 -0.75 4.34 4.81 2duwA8 ARG 27 HB2 0.08 0.15 0.09 -0.04 1.90 2.19 2duwA8 ARG 27 HB3 0.06 -0.16 0.12 -0.04 1.80 1.78 2duwA8 ARG 27 HG2 0.03 0.19 -0.12 -0.04 1.67 1.73 2duwA8 ARG 27 HG3 0.05 -0.04 -0.05 -0.04 1.67 1.58 2duwA8 ARG 27 HD2 0.06 -0.04 0.08 -0.04 3.22 3.28 2duwA8 ARG 27 HD3 0.04 0.05 0.12 -0.04 3.22 3.39 2duwA8 PRO 28 HA -0.04 0.12 0.42 -0.51 4.44 4.43 2duwA8 PRO 28 HB2 -0.01 0.03 0.02 -0.04 2.28 2.29 2duwA8 PRO 28 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 2duwA8 PRO 28 HG2 0.07 0.14 0.09 -0.04 2.03 2.28 2duwA8 PRO 28 HG3 0.04 0.08 0.10 -0.04 2.03 2.22 2duwA8 PRO 28 HD2 0.04 0.11 0.27 -0.04 3.68 4.07 2duwA8 PRO 28 HD3 0.02 0.22 0.21 -0.04 3.65 4.06 2duwA8 SER 29 H 0.06 0.13 -0.31 -0.55 8.46 7.79 2duwA8 SER 29 HA 0.05 0.10 0.45 -0.75 4.49 4.33 2duwA8 SER 29 HB2 0.09 -0.00 0.01 -0.04 3.95 4.01 2duwA8 SER 29 HB3 0.11 0.07 -0.00 -0.04 3.93 4.07 2duwA8 TYR 30 H 0.13 0.19 -0.28 -0.55 8.29 7.79 2duwA8 TYR 30 HA 0.01 0.13 0.63 -0.75 4.56 4.58 2duwA8 TYR 30 HB2 0.01 0.14 0.02 -0.04 3.06 3.19 2duwA8 TYR 30 HB3 -0.01 0.09 0.09 -0.04 2.98 3.12 2duwA8 TYR 30 HD2 0.01 -0.07 -0.30 -0.04 7.15 6.75 2duwA8 TYR 30 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2duwA8 ARG 31 H 0.10 0.42 0.02 -0.55 8.46 8.45 2duwA8 ARG 31 HA 0.10 0.09 0.32 -0.75 4.34 4.09 2duwA8 ARG 31 HB2 -0.02 0.04 0.04 -0.04 1.90 1.92 2duwA8 ARG 31 HB3 0.00 0.11 0.09 -0.04 1.80 1.97 2duwA8 ARG 31 HG2 -0.08 -0.02 0.09 -0.04 1.67 1.62 2duwA8 ARG 31 HG3 -0.13 0.02 -0.30 -0.04 1.67 1.22 2duwA8 ARG 31 HD2 -0.04 0.02 -0.06 -0.04 3.22 3.09 2duwA8 ARG 31 HD3 -0.09 -0.04 0.01 -0.04 3.22 3.06 2duwA8 VAL 32 H -0.09 0.16 -0.71 -0.55 8.24 7.06 2duwA8 VAL 32 HA 0.05 0.09 0.46 -0.75 4.13 3.98 2duwA8 VAL 32 HB -0.36 0.07 -0.03 -0.04 2.12 1.77 2duwA8 VAL 32 HG13 -0.10 -0.03 -0.11 -0.04 0.97 0.70 2duwA8 VAL 32 HG23 -0.80 -0.02 -0.00 -0.04 0.95 0.09 2duwA8 MET 33 H -0.04 0.22 -0.27 -0.55 8.47 7.84 2duwA8 MET 33 HA -0.03 0.02 0.33 -0.75 4.52 4.09 2duwA8 MET 33 HB2 -0.14 0.04 0.14 -0.04 2.15 2.15 2duwA8 MET 33 HB3 -0.24 0.08 0.21 -0.04 2.03 2.05 2duwA8 MET 33 HG2 -0.15 0.03 -0.23 -0.04 2.63 2.23 2duwA8 MET 33 HG3 -0.09 -0.02 -0.05 -0.04 2.56 2.35 2duwA8 MET 33 HE3 -0.82 0.01 -0.05 -0.04 2.10 1.20 2duwA8 LYS 34 H 0.06 0.49 -0.07 -0.55 8.42 8.34 2duwA8 LYS 34 HA 0.04 0.07 0.38 -0.75 4.32 4.07 2duwA8 LYS 34 HB2 0.21 -0.02 0.05 -0.04 1.87 2.07 2duwA8 LYS 34 HB3 0.15 0.07 -0.03 -0.04 1.79 1.94 2duwA8 LYS 34 HG2 0.08 0.02 -0.05 -0.04 1.46 1.48 2duwA8 LYS 34 HG3 0.08 0.00 0.07 -0.04 1.46 1.57 2duwA8 LYS 34 HD2 0.08 0.01 -0.01 -0.04 1.69 1.73 2duwA8 LYS 34 HD3 0.17 -0.03 -0.02 -0.04 1.68 1.76 2duwA8 LYS 34 HE2 0.09 0.02 -0.05 -0.04 2.99 3.00 2duwA8 LYS 34 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 2duwA8 TYR 35 H 0.14 0.12 -0.83 -0.55 8.29 7.17 2duwA8 TYR 35 HA 0.01 0.06 0.45 -0.75 4.56 4.33 2duwA8 TYR 35 HB2 -0.03 0.03 0.13 -0.04 3.06 3.15 2duwA8 TYR 35 HB3 -0.06 0.01 0.31 -0.04 2.98 3.20 2duwA8 TYR 35 HD2 -0.06 -0.00 0.02 -0.04 7.15 7.07 2duwA8 TYR 35 HE2 -0.06 -0.06 -0.13 -0.04 6.85 6.56 2duwA8 LEU 36 H -0.13 0.64 -0.03 -0.55 8.37 8.31 2duwA8 LEU 36 HA -0.58 0.06 0.39 -0.75 4.35 3.46 2duwA8 LEU 36 HB2 -0.11 0.10 0.02 -0.04 1.64 1.61 2duwA8 LEU 36 HB3 -0.14 -0.05 -0.15 -0.04 1.64 1.26 2duwA8 LEU 36 HG -0.17 0.09 -0.02 -0.04 1.64 1.50 2duwA8 LEU 36 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.65 2duwA8 LEU 36 HD23 -0.74 -0.01 -0.12 -0.04 0.89 -0.02 2duwA8 LEU 37 H -0.04 0.42 -0.23 -0.55 8.37 7.97 2duwA8 LEU 37 HA 0.03 0.17 0.45 -0.75 4.35 4.25 2duwA8 LEU 37 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 2duwA8 LEU 37 HB3 0.02 0.04 0.03 -0.04 1.64 1.69 2duwA8 LEU 37 HG -0.01 0.08 0.03 -0.04 1.64 1.70 2duwA8 LEU 37 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2duwA8 LEU 37 HD23 0.03 0.04 0.07 -0.04 0.89 0.99 2duwA8 ASP 38 H -0.00 0.36 -0.32 -0.55 8.40 7.89 2duwA8 ASP 38 HA 0.01 0.07 0.52 -0.75 4.63 4.48 2duwA8 ASP 38 HB2 0.04 0.03 0.14 -0.04 2.71 2.88 2duwA8 ASP 38 HB3 0.05 0.05 0.16 -0.04 2.70 2.92 2duwA8 GLN 39 H -0.04 0.49 -0.07 -0.55 8.47 8.29 2duwA8 GLN 39 HA 0.03 -0.03 0.36 -0.75 4.36 3.97 2duwA8 GLN 39 HB2 -0.07 0.04 0.11 -0.04 2.15 2.19 2duwA8 GLN 39 HB3 0.22 -0.03 -0.04 -0.04 2.02 2.13 2duwA8 GLN 39 HG2 0.03 0.11 0.09 -0.04 2.40 2.59 2duwA8 GLN 39 HG3 0.02 -0.08 -0.01 -0.04 2.39 2.27 2duwA8 GLN 39 HE21 0.19 0.06 0.02 -0.04 6.97 7.20 2duwA8 GLN 39 HE22 0.10 -0.30 0.07 -0.04 7.69 7.52 2duwA8 GLY 40 H -0.00 0.12 -0.78 -0.55 8.43 7.22 2duwA8 GLY 40 HA2 -0.09 0.07 0.24 -0.51 4.01 3.71 2duwA8 GLY 40 HA3 -0.20 0.13 0.89 -0.51 4.01 4.31 2duwA8 TYR 41 H 0.05 0.34 0.22 -0.55 8.29 8.34 2duwA8 TYR 41 HA -0.03 0.20 0.81 -0.75 4.56 4.78 2duwA8 TYR 41 HB2 -0.12 0.02 -0.12 -0.04 3.06 2.80 2duwA8 TYR 41 HB3 -0.06 -0.13 -0.01 -0.04 2.98 2.74 2duwA8 TYR 41 HD2 -0.13 0.00 -0.15 -0.04 7.15 6.83 2duwA8 TYR 41 HE2 -0.10 -0.01 -0.12 -0.04 6.85 6.58 2duwA8 HIS 42 H 0.23 0.15 0.08 -0.55 8.41 8.32 2duwA8 HIS 42 HA 0.02 0.20 0.92 -0.75 4.63 5.02 2duwA8 HIS 42 HB2 0.01 0.08 0.08 -0.04 3.26 3.39 2duwA8 HIS 42 HB3 0.02 -0.15 0.24 -0.04 3.20 3.27 2duwA8 HIS 42 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.89 2duwA8 HIS 42 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2duwA8 VAL 43 H -0.01 0.25 0.12 -0.55 8.24 8.05 2duwA8 VAL 43 HA -0.07 0.18 0.86 -0.75 4.13 4.34 2duwA8 VAL 43 HB -0.05 0.05 0.11 -0.04 2.12 2.20 2duwA8 VAL 43 HG13 -0.05 -0.05 -0.11 -0.04 0.97 0.72 2duwA8 VAL 43 HG23 -0.02 0.04 -0.17 -0.04 0.95 0.75 2duwA8 ILE 44 H -0.10 0.31 0.31 -0.55 8.25 8.22 2duwA8 ILE 44 HA -0.11 0.29 0.97 -0.75 4.18 4.57 2duwA8 ILE 44 HB -0.08 -0.15 0.26 -0.04 1.89 1.89 2duwA8 ILE 44 HG12 -0.21 0.03 -0.10 -0.04 1.49 1.17 2duwA8 ILE 44 HG13 -0.37 -0.01 -0.38 -0.04 1.21 0.41 2duwA8 ILE 44 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.85 2duwA8 ILE 44 HD13 -0.06 -0.02 -0.19 -0.04 0.88 0.57 2duwA8 PRO 45 HA -0.01 0.12 0.58 -0.51 4.44 4.62 2duwA8 PRO 45 HB2 -0.03 -0.01 -0.04 -0.04 2.28 2.15 2duwA8 PRO 45 HB3 -0.06 -0.05 0.04 -0.04 2.02 1.91 2duwA8 PRO 45 HG2 -0.02 0.10 -0.03 -0.04 2.03 2.03 2duwA8 PRO 45 HG3 -0.06 0.04 0.00 -0.04 2.03 1.96 2duwA8 PRO 45 HD2 -0.05 0.26 0.14 -0.04 3.68 3.99 2duwA8 PRO 45 HD3 -0.06 0.02 -0.41 -0.04 3.65 3.15 2duwA8 VAL 46 H 0.02 0.24 0.32 -0.55 8.24 8.27 2duwA8 VAL 46 HA 0.08 0.10 0.97 -0.75 4.13 4.53 2duwA8 VAL 46 HB 0.04 0.17 -0.16 -0.04 2.12 2.12 2duwA8 VAL 46 HG13 0.02 0.01 0.21 -0.04 0.97 1.16 2duwA8 VAL 46 HG23 0.07 -0.03 -0.40 -0.04 0.95 0.55 2duwA8 SER 47 H 0.05 0.32 0.23 -0.55 8.46 8.51 2duwA8 SER 47 HA 0.03 0.16 0.79 -0.75 4.49 4.71 2duwA8 SER 47 HB2 0.02 -0.00 -0.08 -0.04 3.95 3.85 2duwA8 SER 47 HB3 0.02 0.20 -0.07 -0.04 3.93 4.04 2duwA8 PRO 48 HA 0.03 0.14 0.56 -0.51 4.44 4.66 2duwA8 PRO 48 HB2 0.02 0.05 0.07 -0.04 2.28 2.38 2duwA8 PRO 48 HB3 0.02 0.10 0.18 -0.04 2.02 2.28 2duwA8 PRO 48 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 2duwA8 PRO 48 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 2duwA8 PRO 48 HD2 0.03 0.03 0.23 -0.04 3.68 3.92 2duwA8 PRO 48 HD3 0.03 0.20 0.22 -0.04 3.65 4.05 2duwA8 LYS 49 H 0.02 -0.03 -0.42 -0.55 8.42 7.43 2duwA8 LYS 49 HA 0.01 0.29 0.85 -0.75 4.32 4.72 2duwA8 LYS 49 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.81 2duwA8 LYS 49 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.70 2duwA8 LYS 49 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 2duwA8 LYS 49 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 2duwA8 LYS 49 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2duwA8 LYS 49 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.55 2duwA8 LYS 49 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2duwA8 LYS 49 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 2duwA8 VAL 50 H 0.01 -0.02 -0.21 -0.55 8.24 7.47 2duwA8 VAL 50 HA -0.01 0.19 0.52 -0.75 4.13 4.07 2duwA8 VAL 50 HB -0.02 0.06 0.14 -0.04 2.12 2.27 2duwA8 VAL 50 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 2duwA8 VAL 50 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 2duwA8 ALA 51 H -0.01 0.10 -0.89 -0.55 8.40 7.06 2duwA8 ALA 51 HA -0.07 -0.02 0.17 -0.75 4.34 3.66 2duwA8 ALA 51 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 2duwA8 GLY 52 H -0.14 0.39 0.24 -0.55 8.43 8.37 2duwA8 GLY 52 HA2 -0.12 0.02 0.28 -0.51 4.01 3.69 2duwA8 GLY 52 HA3 -0.06 0.20 0.83 -0.51 4.01 4.46 2duwA8 LYS 53 H -0.07 0.38 0.05 -0.55 8.42 8.22 2duwA8 LYS 53 HA -0.03 0.22 0.92 -0.75 4.32 4.67 2duwA8 LYS 53 HB2 -0.01 -0.00 0.01 -0.04 1.87 1.83 2duwA8 LYS 53 HB3 -0.02 0.05 -0.15 -0.04 1.79 1.63 2duwA8 LYS 53 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.35 2duwA8 LYS 53 HG3 -0.03 0.08 0.09 -0.04 1.46 1.55 2duwA8 LYS 53 HD2 -0.01 -0.04 -0.31 -0.04 1.69 1.28 2duwA8 LYS 53 HD3 -0.01 0.05 -0.62 -0.04 1.68 1.06 2duwA8 LYS 53 HE2 0.01 0.03 -0.13 -0.04 2.99 2.86 2duwA8 LYS 53 HE3 0.02 -0.05 -0.16 -0.04 2.99 2.76 2duwA8 THR 54 H -0.02 0.18 0.09 -0.55 8.28 7.98 2duwA8 THR 54 HA -0.03 0.31 0.79 -0.75 4.39 4.72 2duwA8 THR 54 HB -0.00 -0.11 -0.13 -0.04 4.32 4.04 2duwA8 THR 54 HG23 -0.01 0.02 -0.36 -0.04 1.22 0.83 2duwA8 LEU 55 H -0.02 0.74 0.18 -0.55 8.37 8.72 2duwA8 LEU 55 HA 0.01 0.07 0.71 -0.75 4.35 4.39 2duwA8 LEU 55 HB2 -0.03 0.12 0.11 -0.04 1.64 1.80 2duwA8 LEU 55 HB3 -0.06 -0.00 -0.01 -0.04 1.64 1.52 2duwA8 LEU 55 HG 0.01 -0.01 -0.10 -0.04 1.64 1.50 2duwA8 LEU 55 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2duwA8 LEU 55 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 2duwA8 LEU 56 H 0.02 0.22 0.17 -0.55 8.37 8.24 2duwA8 LEU 56 HA 0.03 0.05 0.31 -0.75 4.35 3.99 2duwA8 LEU 56 HB2 -0.00 0.19 0.03 -0.04 1.64 1.81 2duwA8 LEU 56 HB3 0.03 0.04 0.17 -0.04 1.64 1.84 2duwA8 LEU 56 HG 0.04 -0.11 -0.19 -0.04 1.64 1.33 2duwA8 LEU 56 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 2duwA8 LEU 56 HD23 0.10 0.01 0.01 -0.04 0.89 0.97 2duwA8 GLY 57 H 0.01 0.08 -0.73 -0.55 8.43 7.24 2duwA8 GLY 57 HA2 0.01 -0.02 0.18 -0.51 4.01 3.67 2duwA8 GLY 57 HA3 0.02 0.21 0.66 -0.51 4.01 4.40 2duwA8 GLN 58 H 0.00 0.51 -0.51 -0.55 8.47 7.92 2duwA8 GLN 58 HA 0.03 0.11 0.82 -0.75 4.36 4.56 2duwA8 GLN 58 HB2 -0.03 -0.10 0.18 -0.04 2.15 2.17 2duwA8 GLN 58 HB3 -0.05 0.22 0.22 -0.04 2.02 2.36 2duwA8 GLN 58 HG2 -0.01 0.06 -0.00 -0.04 2.40 2.40 2duwA8 GLN 58 HG3 -0.04 -0.06 0.12 -0.04 2.39 2.37 2duwA8 GLN 58 HE21 0.26 -0.03 0.04 -0.04 6.97 7.20 2duwA8 GLN 58 HE22 -0.18 0.41 0.16 -0.04 7.69 8.04 2duwA8 GLN 59 H 0.03 0.17 0.19 -0.55 8.47 8.31 2duwA8 GLN 59 HA -0.05 -0.03 0.45 -0.75 4.36 3.98 2duwA8 GLN 59 HB2 0.01 -0.01 0.13 -0.04 2.15 2.23 2duwA8 GLN 59 HB3 0.07 -0.00 0.13 -0.04 2.02 2.18 2duwA8 GLN 59 HG2 -0.16 -0.03 -0.01 -0.04 2.40 2.17 2duwA8 GLN 59 HG3 -0.30 0.21 -0.01 -0.04 2.39 2.24 2duwA8 GLN 59 HE21 -0.13 0.01 -0.18 -0.04 6.97 6.63 2duwA8 GLN 59 HE22 -0.07 -0.01 -0.18 -0.04 7.69 7.39 2duwA8 GLY 60 H -0.11 0.41 0.42 -0.55 8.43 8.61 2duwA8 GLY 60 HA2 0.01 0.28 0.70 -0.51 4.01 4.49 2duwA8 GLY 60 HA3 -0.06 0.10 0.50 -0.51 4.01 4.05 2duwA8 TYR 61 H 0.07 0.04 0.15 -0.55 8.29 7.99 2duwA8 TYR 61 HA -0.00 0.08 0.63 -0.75 4.56 4.50 2duwA8 TYR 61 HB2 -0.01 0.04 -0.10 -0.04 3.06 2.95 2duwA8 TYR 61 HB3 -0.01 0.00 -0.09 -0.04 2.98 2.85 2duwA8 TYR 61 HD2 -0.01 -0.03 -0.25 -0.04 7.15 6.82 2duwA8 TYR 61 HE2 -0.00 0.06 -0.03 -0.04 6.85 6.84 2duwA8 ALA 62 H 0.10 0.20 0.11 -0.55 8.40 8.27 2duwA8 ALA 62 HA 0.04 0.15 0.36 -0.75 4.34 4.13 2duwA8 ALA 62 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 2duwA8 THR 63 H 0.11 0.17 -0.18 -0.55 8.28 7.83 2duwA8 THR 63 HA 0.03 0.17 0.49 -0.75 4.39 4.33 2duwA8 THR 63 HB 0.03 0.16 -0.20 -0.04 4.32 4.26 2duwA8 THR 63 HG23 0.02 -0.03 -0.22 -0.04 1.22 0.96 2duwA8 LEU 64 H -0.01 0.20 0.09 -0.55 8.37 8.11 2duwA8 LEU 64 HA -0.08 0.16 0.43 -0.75 4.35 4.11 2duwA8 LEU 64 HB2 -0.05 0.13 0.06 -0.04 1.64 1.74 2duwA8 LEU 64 HB3 -0.03 -0.02 0.07 -0.04 1.64 1.62 2duwA8 LEU 64 HG -0.02 -0.14 0.06 -0.04 1.64 1.50 2duwA8 LEU 64 HD13 -0.04 0.04 -0.23 -0.04 0.93 0.66 2duwA8 LEU 64 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.76 2duwA8 ALA 65 H -0.02 -0.04 -0.47 -0.55 8.40 7.32 2duwA8 ALA 65 HA -0.04 0.28 0.56 -0.75 4.34 4.38 2duwA8 ALA 65 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 2duwA8 ASP 66 H -0.06 0.20 -0.63 -0.55 8.40 7.36 2duwA8 ASP 66 HA 0.02 0.23 0.83 -0.75 4.63 4.96 2duwA8 ASP 66 HB2 0.09 -0.11 -0.09 -0.04 2.71 2.56 2duwA8 ASP 66 HB3 0.25 0.00 0.02 -0.04 2.70 2.93 2duwA8 VAL 67 H -0.28 0.06 -0.17 -0.55 8.24 7.30 2duwA8 VAL 67 HA -0.99 0.17 0.81 -0.75 4.13 3.36 2duwA8 VAL 67 HB -1.50 -0.03 -0.02 -0.04 2.12 0.53 2duwA8 VAL 67 HG13 -0.25 0.04 0.11 -0.04 0.97 0.82 2duwA8 VAL 67 HG23 -0.34 0.03 -0.10 -0.04 0.95 0.50 2duwA8 PRO 68 HA -0.06 0.12 0.31 -0.51 4.44 4.29 2duwA8 PRO 68 HB2 -0.01 0.00 -0.07 -0.04 2.28 2.16 2duwA8 PRO 68 HB3 -0.02 0.03 0.03 -0.04 2.02 2.01 2duwA8 PRO 68 HG2 0.01 -0.03 0.06 -0.04 2.03 2.03 2duwA8 PRO 68 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 2duwA8 PRO 68 HD2 -0.11 0.04 0.28 -0.04 3.68 3.85 2duwA8 PRO 68 HD3 -0.03 0.37 0.13 -0.04 3.65 4.07 2duwA8 GLU 69 H -0.09 0.03 -0.21 -0.55 8.60 7.79 2duwA8 GLU 69 HA -0.01 -0.02 0.31 -0.75 4.29 3.81 2duwA8 GLU 69 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 2duwA8 GLU 69 HB3 -0.04 -0.00 -0.09 -0.04 1.99 1.82 2duwA8 GLU 69 HG2 0.06 -0.02 -0.11 -0.04 2.34 2.23 2duwA8 GLU 69 HG3 0.03 0.09 -0.12 -0.04 2.34 2.30 2duwA8 LYS 70 H -0.01 0.04 0.15 -0.55 8.42 8.05 2duwA8 LYS 70 HA -0.03 0.13 0.50 -0.75 4.32 4.17 2duwA8 LYS 70 HB2 -0.00 -0.08 0.10 -0.04 1.87 1.85 2duwA8 LYS 70 HB3 -0.01 0.09 0.01 -0.04 1.79 1.84 2duwA8 LYS 70 HG2 -0.01 -0.08 0.13 -0.04 1.46 1.46 2duwA8 LYS 70 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 2duwA8 LYS 70 HD2 -0.02 0.05 0.02 -0.04 1.69 1.70 2duwA8 LYS 70 HD3 -0.02 0.21 -0.03 -0.04 1.68 1.79 2duwA8 LYS 70 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2duwA8 LYS 70 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2duwA8 VAL 71 H -0.03 0.21 0.14 -0.55 8.24 8.02 2duwA8 VAL 71 HA -0.00 0.08 0.54 -0.75 4.13 3.99 2duwA8 VAL 71 HB -0.03 -0.02 -0.01 -0.04 2.12 2.02 2duwA8 VAL 71 HG13 -0.01 -0.06 -0.23 -0.04 0.97 0.62 2duwA8 VAL 71 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.77 2duwA8 ASP 72 H 0.01 0.10 0.11 -0.55 8.40 8.07 2duwA8 ASP 72 HA 0.01 0.21 0.81 -0.75 4.63 4.91 2duwA8 ASP 72 HB2 0.02 0.01 -0.04 -0.04 2.71 2.65 2duwA8 ASP 72 HB3 0.01 -0.06 0.10 -0.04 2.70 2.71 2duwA8 MET 73 H 0.00 0.13 0.15 -0.55 8.47 8.20 2duwA8 MET 73 HA 0.04 0.09 0.77 -0.75 4.52 4.67 2duwA8 MET 73 HB2 -0.02 0.07 -0.15 -0.04 2.15 2.01 2duwA8 MET 73 HB3 -0.04 0.03 0.22 -0.04 2.03 2.21 2duwA8 MET 73 HG2 -0.13 -0.06 -0.13 -0.04 2.63 2.26 2duwA8 MET 73 HG3 0.06 -0.06 -0.22 -0.04 2.56 2.29 2duwA8 MET 73 HE3 -0.24 0.00 -0.09 -0.04 2.10 1.73 2duwA8 VAL 74 H 0.04 0.42 0.03 -0.55 8.24 8.18 2duwA8 VAL 74 HA -0.00 0.18 1.04 -0.75 4.13 4.60 2duwA8 VAL 74 HB 0.00 0.04 0.35 -0.04 2.12 2.47 2duwA8 VAL 74 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.86 2duwA8 VAL 74 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.84 2duwA8 ASP 75 H -0.00 0.40 0.27 -0.55 8.40 8.52 2duwA8 ASP 75 HA -0.06 0.10 0.63 -0.75 4.63 4.55 2duwA8 ASP 75 HB2 0.07 0.07 0.03 -0.04 2.71 2.83 2duwA8 ASP 75 HB3 0.07 -0.07 -0.09 -0.04 2.70 2.57 2duwA8 VAL 76 H -0.38 0.65 0.37 -0.55 8.24 8.33 2duwA8 VAL 76 HA -0.11 0.07 1.07 -0.75 4.13 4.40 2duwA8 VAL 76 HB -0.13 0.01 0.27 -0.04 2.12 2.23 2duwA8 VAL 76 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.82 2duwA8 VAL 76 HG23 -0.06 0.07 -0.12 -0.04 0.95 0.81 2duwA8 PHE 77 H 0.05 0.20 0.16 -0.55 8.34 8.20 2duwA8 PHE 77 HA 0.05 0.19 0.83 -0.75 4.62 4.93 2duwA8 PHE 77 HB2 0.04 0.02 -0.05 -0.04 3.15 3.12 2duwA8 PHE 77 HB3 0.05 -0.01 -0.06 -0.04 3.06 2.99 2duwA8 PHE 77 HD2 0.05 -0.01 -0.11 -0.04 7.28 7.18 2duwA8 PHE 77 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.30 2duwA8 PHE 77 HZ 0.07 -0.01 -0.06 -0.04 7.32 7.28 2duwA8 ARG 78 H 0.08 0.01 0.14 -0.55 8.46 8.14 2duwA8 ARG 78 HA 0.09 0.08 0.45 -0.75 4.34 4.21 2duwA8 ARG 78 HB2 0.05 -0.13 0.17 -0.04 1.90 1.95 2duwA8 ARG 78 HB3 0.05 0.00 0.05 -0.04 1.80 1.86 2duwA8 ARG 78 HG2 0.07 0.06 0.22 -0.04 1.67 1.97 2duwA8 ARG 78 HG3 0.06 0.07 0.26 -0.04 1.67 2.02 2duwA8 ARG 78 HD2 0.03 0.07 -0.19 -0.04 3.22 3.10 2duwA8 ARG 78 HD3 0.03 -0.10 0.01 -0.04 3.22 3.12 2duwA8 ASN 79 H 0.05 0.15 -0.03 -0.55 8.53 8.15 2duwA8 ASN 79 HA 0.05 0.26 0.51 -0.75 4.76 4.84 2duwA8 ASN 79 HB2 0.04 -0.05 -0.10 -0.04 2.88 2.73 2duwA8 ASN 79 HB3 0.04 -0.21 0.13 -0.04 2.79 2.71 2duwA8 ASN 79 HD21 0.04 -0.08 -0.08 -0.04 7.03 6.86 2duwA8 ASN 79 HD22 0.03 0.07 -0.01 -0.04 7.74 7.80 2duwA8 SER 80 H 0.03 0.22 0.15 -0.55 8.46 8.32 2duwA8 SER 80 HA 0.02 0.17 0.54 -0.75 4.49 4.47 2duwA8 SER 80 HB2 0.02 -0.04 0.19 -0.04 3.95 4.08 2duwA8 SER 80 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 2duwA8 GLU 81 H 0.03 0.17 0.10 -0.55 8.60 8.35 2duwA8 GLU 81 HA 0.04 0.09 0.44 -0.75 4.29 4.11 2duwA8 GLU 81 HB2 0.00 0.07 0.13 -0.04 2.09 2.25 2duwA8 GLU 81 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 2duwA8 GLU 81 HG2 0.03 0.02 -0.13 -0.04 2.34 2.22 2duwA8 GLU 81 HG3 0.00 -0.05 0.11 -0.04 2.34 2.35 2duwA8 ALA 82 H 0.05 0.02 -0.55 -0.55 8.40 7.37 2duwA8 ALA 82 HA 0.08 0.08 0.30 -0.75 4.34 4.05 2duwA8 ALA 82 HB3 0.04 0.05 -0.02 -0.04 1.41 1.44 2duwA8 ALA 83 H 0.06 0.37 -0.67 -0.55 8.40 7.61 2duwA8 ALA 83 HA 0.01 0.07 0.33 -0.75 4.34 4.00 2duwA8 ALA 83 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2duwA8 TRP 84 H 0.24 0.36 -0.21 -0.55 7.97 7.81 2duwA8 TRP 84 HA -0.02 0.09 0.48 -0.75 4.62 4.42 2duwA8 TRP 84 HB2 -0.02 -0.10 0.06 -0.04 3.23 3.13 2duwA8 TRP 84 HB3 -0.01 0.11 0.16 -0.04 3.23 3.45 2duwA8 TRP 84 HD1 -0.01 0.00 -0.28 -0.04 7.22 6.90 2duwA8 TRP 84 HE1 -0.01 0.05 -0.08 -0.04 10.20 10.12 2duwA8 TRP 84 HE3 -0.02 -0.18 -0.56 -0.04 7.59 6.79 2duwA8 TRP 84 HZ2 -0.01 0.05 -0.03 -0.04 7.44 7.41 2duwA8 TRP 84 HZ3 -0.02 0.12 0.00 -0.04 7.13 7.19 2duwA8 TRP 84 HH2 -0.01 0.05 -0.03 -0.04 7.19 7.16 2duwA8 GLY 85 H 0.28 0.21 -0.05 -0.55 8.43 8.33 2duwA8 GLY 85 HA2 0.14 0.07 0.38 -0.51 4.01 4.09 2duwA8 GLY 85 HA3 0.13 0.03 0.30 -0.51 4.01 3.97 2duwA8 VAL 86 H 0.03 0.61 -0.28 -0.55 8.24 8.04 2duwA8 VAL 86 HA -0.02 0.07 0.57 -0.75 4.13 3.98 2duwA8 VAL 86 HB -0.02 0.07 0.05 -0.04 2.12 2.18 2duwA8 VAL 86 HG13 -0.03 -0.00 -0.04 -0.04 0.97 0.86 2duwA8 VAL 86 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.88 2duwA8 ALA 87 H -0.09 0.40 -0.17 -0.55 8.40 8.00 2duwA8 ALA 87 HA -0.11 0.02 0.44 -0.75 4.34 3.94 2duwA8 ALA 87 HB3 -0.21 -0.01 0.16 -0.04 1.41 1.32 2duwA8 GLN 88 H -0.35 0.57 -0.07 -0.55 8.47 8.07 2duwA8 GLN 88 HA -0.28 0.06 0.33 -0.75 4.36 3.72 2duwA8 GLN 88 HB2 -0.18 0.02 -0.02 -0.04 2.15 1.92 2duwA8 GLN 88 HB3 -0.53 -0.02 0.07 -0.04 2.02 1.50 2duwA8 GLN 88 HG2 -0.22 0.12 0.11 -0.04 2.40 2.37 2duwA8 GLN 88 HG3 -0.10 0.02 0.00 -0.04 2.39 2.28 2duwA8 GLN 88 HE21 0.10 -0.05 -0.00 -0.04 6.97 6.98 2duwA8 GLN 88 HE22 0.01 0.04 0.02 -0.04 7.69 7.73 2duwA8 GLU 89 H -0.11 0.24 -0.38 -0.55 8.60 7.81 2duwA8 GLU 89 HA -0.06 0.07 0.42 -0.75 4.29 3.96 2duwA8 GLU 89 HB2 -0.04 0.09 0.17 -0.04 2.09 2.25 2duwA8 GLU 89 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.87 2duwA8 GLU 89 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.27 2duwA8 GLU 89 HG3 -0.02 0.30 0.15 -0.04 2.34 2.72 2duwA8 ALA 90 H -0.08 0.56 -0.11 -0.55 8.40 8.23 2duwA8 ALA 90 HA -0.05 0.04 0.41 -0.75 4.34 3.99 2duwA8 ALA 90 HB3 -0.05 0.06 0.10 -0.04 1.41 1.48 2duwA8 ILE 91 H -0.10 0.71 -0.08 -0.55 8.25 8.23 2duwA8 ILE 91 HA -0.06 -0.01 0.40 -0.75 4.18 3.75 2duwA8 ILE 91 HB -0.12 0.06 0.04 -0.04 1.89 1.83 2duwA8 ILE 91 HG12 -0.09 -0.04 -0.03 -0.04 1.49 1.30 2duwA8 ILE 91 HG13 -0.10 0.02 0.04 -0.04 1.21 1.12 2duwA8 ILE 91 HG23 -0.07 0.01 -0.06 -0.04 0.93 0.76 2duwA8 ILE 91 HD13 -0.18 -0.02 -0.31 -0.04 0.88 0.32 2duwA8 ALA 92 H -0.07 0.27 -0.50 -0.55 8.40 7.56 2duwA8 ALA 92 HA -0.05 0.03 0.41 -0.75 4.34 3.98 2duwA8 ALA 92 HB3 -0.05 0.01 0.11 -0.04 1.41 1.43 2duwA8 ILE 93 H -0.04 0.39 -0.07 -0.55 8.25 7.98 2duwA8 ILE 93 HA -0.03 0.03 0.45 -0.75 4.18 3.87 2duwA8 ILE 93 HB -0.04 0.04 -0.00 -0.04 1.89 1.84 2duwA8 ILE 93 HG12 -0.04 0.10 0.23 -0.04 1.49 1.73 2duwA8 ILE 93 HG13 -0.04 0.06 -0.17 -0.04 1.21 1.01 2duwA8 ILE 93 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.81 2duwA8 ILE 93 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.70 2duwA8 GLY 94 H -0.04 0.23 -0.30 -0.55 8.43 7.78 2duwA8 GLY 94 HA2 -0.03 0.05 0.27 -0.51 4.01 3.79 2duwA8 GLY 94 HA3 -0.03 0.16 0.92 -0.51 4.01 4.55 2duwA8 ALA 95 H -0.04 0.22 0.08 -0.55 8.40 8.12 2duwA8 ALA 95 HA -0.02 0.08 0.34 -0.75 4.34 3.98 2duwA8 ALA 95 HB3 -0.03 -0.07 -0.05 -0.04 1.41 1.23 2duwA8 LYS 96 H -0.00 -0.06 0.09 -0.55 8.42 7.90 2duwA8 LYS 96 HA -0.00 0.24 0.94 -0.75 4.32 4.74 2duwA8 LYS 96 HB2 0.01 -0.03 0.17 -0.04 1.87 1.98 2duwA8 LYS 96 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 2duwA8 LYS 96 HG2 -0.00 0.07 -0.05 -0.04 1.46 1.44 2duwA8 LYS 96 HG3 -0.00 0.17 -0.04 -0.04 1.46 1.54 2duwA8 LYS 96 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 2duwA8 LYS 96 HD3 0.01 -0.07 0.02 -0.04 1.68 1.59 2duwA8 LYS 96 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 2duwA8 LYS 96 HE3 0.01 -0.01 0.07 -0.04 2.99 3.01 2duwA8 THR 97 H 0.02 -0.02 0.14 -0.55 8.28 7.86 2duwA8 THR 97 HA 0.05 0.15 0.74 -0.75 4.39 4.57 2duwA8 THR 97 HB 0.10 -0.17 0.15 -0.04 4.32 4.36 2duwA8 THR 97 HG23 0.22 0.02 0.12 -0.04 1.22 1.54 2duwA8 LEU 98 H 0.08 0.75 0.35 -0.55 8.37 8.99 2duwA8 LEU 98 HA 0.05 0.20 1.02 -0.75 4.35 4.86 2duwA8 LEU 98 HB2 -0.02 0.02 -0.19 -0.04 1.64 1.41 2duwA8 LEU 98 HB3 -0.04 -0.09 0.09 -0.04 1.64 1.56 2duwA8 LEU 98 HG -0.05 -0.03 -0.20 -0.04 1.64 1.31 2duwA8 LEU 98 HD13 -0.03 0.05 0.05 -0.04 0.93 0.96 2duwA8 LEU 98 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.71 2duwA8 TRP 99 H 0.12 0.59 0.27 -0.55 7.97 8.40 2duwA8 TRP 99 HA -0.07 0.34 1.13 -0.75 4.62 5.27 2duwA8 TRP 99 HB2 -0.06 -0.06 -0.13 -0.04 3.23 2.93 2duwA8 TRP 99 HB3 -0.14 -0.12 0.06 -0.04 3.23 3.00 2duwA8 TRP 99 HD1 -0.03 0.10 0.06 -0.04 7.22 7.31 2duwA8 TRP 99 HE1 0.03 -0.25 -0.75 -0.04 10.20 9.19 2duwA8 TRP 99 HE3 -0.02 -0.02 -0.15 -0.04 7.59 7.35 2duwA8 TRP 99 HZ2 0.01 -0.04 -0.16 -0.04 7.44 7.21 2duwA8 TRP 99 HZ3 -0.01 -0.00 -0.06 -0.04 7.13 7.02 2duwA8 TRP 99 HH2 0.00 -0.01 -0.08 -0.04 7.19 7.07 2duwA8 LEU 100 H -0.33 0.53 0.35 -0.55 8.37 8.37 2duwA8 LEU 100 HA -0.16 0.29 1.08 -0.75 4.35 4.81 2duwA8 LEU 100 HB2 -0.12 -0.04 0.18 -0.04 1.64 1.62 2duwA8 LEU 100 HB3 -0.07 -0.14 0.26 -0.04 1.64 1.65 2duwA8 LEU 100 HG -0.13 0.08 -0.17 -0.04 1.64 1.37 2duwA8 LEU 100 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 2duwA8 LEU 100 HD23 -0.07 0.03 -0.13 -0.04 0.89 0.68 2duwA8 GLN 101 H -0.02 0.05 0.20 -0.55 8.47 8.16 2duwA8 GLN 101 HA 0.22 0.12 0.56 -0.75 4.36 4.50 2duwA8 GLN 101 HB2 0.14 0.05 0.11 -0.04 2.15 2.41 2duwA8 GLN 101 HB3 0.07 -0.08 0.00 -0.04 2.02 1.97 2duwA8 GLN 101 HG2 0.11 0.01 -0.01 -0.04 2.40 2.47 2duwA8 GLN 101 HG3 0.12 0.06 0.05 -0.04 2.39 2.58 2duwA8 GLN 101 HE21 0.21 0.00 -0.00 -0.04 6.97 7.14 2duwA8 GLN 101 HE22 0.18 0.01 0.01 -0.04 7.69 7.85 2duwA8 LEU 102 H 0.15 0.13 0.04 -0.55 8.37 8.15 2duwA8 LEU 102 HA 0.04 -0.04 0.21 -0.75 4.35 3.81 2duwA8 LEU 102 HB2 0.13 -0.10 -0.13 -0.04 1.64 1.50 2duwA8 LEU 102 HB3 0.09 0.01 0.04 -0.04 1.64 1.74 2duwA8 LEU 102 HG 0.04 0.05 -0.23 -0.04 1.64 1.45 2duwA8 LEU 102 HD13 0.07 0.03 -0.02 -0.04 0.93 0.97 2duwA8 LEU 102 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2duwA8 GLY 103 H 0.01 0.18 0.10 -0.55 8.43 8.18 2duwA8 GLY 103 HA2 0.01 0.07 0.35 -0.51 4.01 3.92 2duwA8 GLY 103 HA3 0.02 0.20 0.73 -0.51 4.01 4.44 2duwA8 VAL 104 H 0.01 0.17 -0.47 -0.55 8.24 7.41 2duwA8 VAL 104 HA 0.00 0.19 0.75 -0.75 4.13 4.32 2duwA8 VAL 104 HB 0.00 0.02 0.01 -0.04 2.12 2.11 2duwA8 VAL 104 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 2duwA8 VAL 104 HG23 0.02 0.03 -0.16 -0.04 0.95 0.81 2duwA8 ILE 105 H -0.01 0.22 0.11 -0.55 8.25 8.02 2duwA8 ILE 105 HA -0.03 0.08 0.79 -0.75 4.18 4.27 2duwA8 ILE 105 HB -0.01 0.02 0.10 -0.04 1.89 1.96 2duwA8 ILE 105 HG12 -0.03 0.06 -0.15 -0.04 1.49 1.32 2duwA8 ILE 105 HG13 -0.02 -0.05 -0.79 -0.04 1.21 0.31 2duwA8 ILE 105 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2duwA8 ILE 105 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 2duwA8 ASN 106 H -0.02 0.23 0.01 -0.55 8.53 8.20 2duwA8 ASN 106 HA 0.01 0.22 0.98 -0.75 4.76 5.21 2duwA8 ASN 106 HB2 0.02 0.07 0.12 -0.04 2.88 3.05 2duwA8 ASN 106 HB3 0.07 -0.24 0.10 -0.04 2.79 2.69 2duwA8 ASN 106 HD21 0.09 -0.09 0.05 -0.04 7.03 7.03 2duwA8 ASN 106 HD22 0.04 -0.07 -0.30 -0.04 7.74 7.37 2duwA8 GLU 107 H 0.01 0.32 0.05 -0.55 8.60 8.43 2duwA8 GLU 107 HA 0.01 0.13 0.34 -0.75 4.29 4.02 2duwA8 GLU 107 HB2 0.01 0.09 0.01 -0.04 2.09 2.16 2duwA8 GLU 107 HB3 0.00 0.09 0.10 -0.04 1.99 2.14 2duwA8 GLU 107 HG2 -0.01 -0.06 0.17 -0.04 2.34 2.40 2duwA8 GLU 107 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 2duwA8 GLN 108 H 0.04 0.10 -0.13 -0.55 8.47 7.93 2duwA8 GLN 108 HA 0.18 0.15 0.40 -0.75 4.36 4.34 2duwA8 GLN 108 HB2 -0.06 -0.03 0.12 -0.04 2.15 2.13 2duwA8 GLN 108 HB3 0.10 0.02 -0.05 -0.04 2.02 2.06 2duwA8 GLN 108 HG2 -0.05 0.04 0.05 -0.04 2.40 2.40 2duwA8 GLN 108 HG3 -0.20 0.03 0.03 -0.04 2.39 2.22 2duwA8 GLN 108 HE21 -0.56 0.04 -0.01 -0.04 6.97 6.39 2duwA8 GLN 108 HE22 -1.23 0.03 -0.02 -0.04 7.69 6.44 2duwA8 ALA 109 H 0.20 0.01 -0.28 -0.55 8.40 7.79 2duwA8 ALA 109 HA 0.25 0.05 0.32 -0.75 4.34 4.21 2duwA8 ALA 109 HB3 0.10 0.02 -0.03 -0.04 1.41 1.46 2duwA8 ALA 110 H 0.07 0.38 -0.41 -0.55 8.40 7.90 2duwA8 ALA 110 HA -0.02 0.06 0.46 -0.75 4.34 4.08 2duwA8 ALA 110 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2duwA8 VAL 111 H 0.08 0.56 0.04 -0.55 8.24 8.37 2duwA8 VAL 111 HA 0.02 0.06 0.39 -0.75 4.13 3.86 2duwA8 VAL 111 HB 0.17 0.03 0.12 -0.04 2.12 2.39 2duwA8 VAL 111 HG13 0.06 0.00 -0.03 -0.04 0.97 0.97 2duwA8 VAL 111 HG23 0.06 -0.03 0.01 -0.04 0.95 0.94 2duwA8 LEU 112 H 0.07 0.50 -0.24 -0.55 8.37 8.15 2duwA8 LEU 112 HA -0.15 0.05 0.35 -0.75 4.35 3.85 2duwA8 LEU 112 HB2 -0.71 0.02 0.09 -0.04 1.64 1.00 2duwA8 LEU 112 HB3 -0.32 0.06 0.09 -0.04 1.64 1.43 2duwA8 LEU 112 HG -0.42 0.04 -0.27 -0.04 1.64 0.95 2duwA8 LEU 112 HD13 -0.52 0.00 -0.01 -0.04 0.93 0.36 2duwA8 LEU 112 HD23 -1.27 -0.06 -0.02 -0.04 0.89 -0.50 2duwA8 ALA 113 H -0.10 0.34 -0.17 -0.55 8.40 7.92 2duwA8 ALA 113 HA -0.10 0.03 0.36 -0.75 4.34 3.88 2duwA8 ALA 113 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.30 2duwA8 ARG 114 H -0.04 0.31 -0.49 -0.55 8.46 7.69 2duwA8 ARG 114 HA -0.03 0.09 0.42 -0.75 4.34 4.07 2duwA8 ARG 114 HB2 -0.01 0.15 0.13 -0.04 1.90 2.12 2duwA8 ARG 114 HB3 -0.01 0.05 0.05 -0.04 1.80 1.85 2duwA8 ARG 114 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 2duwA8 ARG 114 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 2duwA8 ARG 114 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2duwA8 ARG 114 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2duwA8 GLU 115 H -0.03 0.48 -0.19 -0.55 8.60 8.30 2duwA8 GLU 115 HA -0.01 0.01 0.41 -0.75 4.29 3.94 2duwA8 GLU 115 HB2 -0.05 0.22 0.21 -0.04 2.09 2.43 2duwA8 GLU 115 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 2duwA8 GLU 115 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 2duwA8 GLU 115 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 2duwA8 ALA 116 H -0.05 0.18 -0.32 -0.55 8.40 7.66 2duwA8 ALA 116 HA -0.03 0.14 0.68 -0.75 4.34 4.37 2duwA8 ALA 116 HB3 -0.05 -0.02 0.06 -0.04 1.41 1.35 2duwA8 GLY 117 H -0.03 0.30 -0.16 -0.55 8.43 7.99 2duwA8 GLY 117 HA2 -0.02 0.00 0.32 -0.51 4.01 3.81 2duwA8 GLY 117 HA3 -0.02 0.15 0.77 -0.51 4.01 4.40 2duwA8 LEU 118 H -0.03 0.04 -0.17 -0.55 8.37 7.65 2duwA8 LEU 118 HA -0.02 0.13 0.24 -0.75 4.35 3.95 2duwA8 LEU 118 HB2 -0.04 0.02 0.01 -0.04 1.64 1.58 2duwA8 LEU 118 HB3 -0.04 -0.13 -0.20 -0.04 1.64 1.22 2duwA8 LEU 118 HG -0.01 -0.01 -0.42 -0.04 1.64 1.16 2duwA8 LEU 118 HD13 -0.02 0.03 -0.34 -0.04 0.93 0.56 2duwA8 LEU 118 HD23 -0.04 -0.05 -0.30 -0.04 0.89 0.47 2duwA8 SER 119 H 0.00 0.30 0.09 -0.55 8.46 8.31 2duwA8 SER 119 HA -0.01 0.13 0.62 -0.75 4.49 4.47 2duwA8 SER 119 HB2 0.04 0.14 0.36 -0.04 3.95 4.45 2duwA8 SER 119 HB3 0.05 -0.10 0.11 -0.04 3.93 3.95 2duwA8 VAL 120 H -0.05 0.34 0.16 -0.55 8.24 8.14 2duwA8 VAL 120 HA -0.08 0.09 0.78 -0.75 4.13 4.17 2duwA8 VAL 120 HB -0.06 0.01 -0.03 -0.04 2.12 2.00 2duwA8 VAL 120 HG13 -0.06 0.00 0.11 -0.04 0.97 0.98 2duwA8 VAL 120 HG23 -0.09 -0.02 -0.22 -0.04 0.95 0.57 2duwA8 VAL 121 H -0.24 0.68 0.28 -0.55 8.24 8.42 2duwA8 VAL 121 HA -0.39 0.14 0.99 -0.75 4.13 4.11 2duwA8 VAL 121 HB -1.59 0.03 0.29 -0.04 2.12 0.82 2duwA8 VAL 121 HG13 -1.50 0.00 -0.07 -0.04 0.97 -0.64 2duwA8 VAL 121 HG23 -0.28 0.03 -0.19 -0.04 0.95 0.47 2duwA8 MET 122 H -0.27 0.20 0.06 -0.55 8.47 7.90 2duwA8 MET 122 HA -0.26 0.11 0.86 -0.75 4.52 4.47 2duwA8 MET 122 HB2 -0.11 0.07 0.02 -0.04 2.15 2.08 2duwA8 MET 122 HB3 -0.10 -0.06 0.17 -0.04 2.03 1.99 2duwA8 MET 122 HG2 -0.11 0.01 -0.16 -0.04 2.63 2.33 2duwA8 MET 122 HG3 -0.14 0.05 -0.23 -0.04 2.56 2.20 2duwA8 MET 122 HE3 -0.05 0.04 -0.10 -0.04 2.10 1.95 2duwA8 ASP 123 H -0.09 0.25 0.23 -0.55 8.40 8.23 2duwA8 ASP 123 HA -0.03 -0.19 0.52 -0.75 4.63 4.17 2duwA8 ASP 123 HB2 -0.03 -0.08 0.16 -0.04 2.71 2.72 2duwA8 ASP 123 HB3 -0.04 0.11 -0.06 -0.04 2.70 2.66 2duwA8 ARG 124 H -0.11 0.21 -0.65 -0.55 8.46 7.36 2duwA8 ARG 124 HA 0.09 0.06 0.65 -0.75 4.34 4.38 2duwA8 ARG 124 HB2 -0.57 0.01 -0.24 -0.04 1.90 1.06 2duwA8 ARG 124 HB3 0.25 -0.04 -0.13 -0.04 1.80 1.85 2duwA8 ARG 124 HG2 -0.12 0.24 -0.50 -0.04 1.67 1.24 2duwA8 ARG 124 HG3 -0.16 -0.07 -0.10 -0.04 1.67 1.30 2duwA8 ARG 124 HD2 0.06 0.01 0.23 -0.04 3.22 3.48 2duwA8 ARG 124 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 2duwA8 CYS 125 H 0.25 0.23 0.09 -0.55 8.50 8.52 2duwA8 CYS 125 HA 0.53 0.36 0.90 -0.75 4.58 5.62 2duwA8 CYS 125 HB2 0.24 -0.13 -0.04 -0.04 2.97 2.99 2duwA8 CYS 125 HB3 0.15 -0.03 0.11 -0.04 2.97 3.16 2duwA8 PRO 126 HA 0.01 0.12 0.41 -0.51 4.44 4.47 2duwA8 PRO 126 HB2 -0.07 0.10 -0.06 -0.04 2.28 2.20 2duwA8 PRO 126 HB3 -0.34 0.10 0.03 -0.04 2.02 1.77 2duwA8 PRO 126 HG2 0.13 0.02 0.00 -0.04 2.03 2.15 2duwA8 PRO 126 HG3 -0.24 0.10 -0.00 -0.04 2.03 1.84 2duwA8 PRO 126 HD2 0.34 0.09 0.22 -0.04 3.68 4.29 2duwA8 PRO 126 HD3 -0.14 0.25 0.08 -0.04 3.65 3.80 2duwA8 ALA 127 H 0.07 0.10 -0.25 -0.55 8.40 7.77 2duwA8 ALA 127 HA -0.57 0.15 0.36 -0.75 4.34 3.53 2duwA8 ALA 127 HB3 -0.30 0.02 0.01 -0.04 1.41 1.10 2duwA8 ILE 128 H 0.01 0.07 -0.27 -0.55 8.25 7.51 2duwA8 ILE 128 HA -0.03 0.23 0.72 -0.75 4.18 4.35 2duwA8 ILE 128 HB 0.03 0.01 -0.00 -0.04 1.89 1.89 2duwA8 ILE 128 HG12 -0.04 0.09 -0.11 -0.04 1.49 1.38 2duwA8 ILE 128 HG13 -0.02 -0.15 -0.08 -0.04 1.21 0.92 2duwA8 ILE 128 HG23 0.01 0.02 0.01 -0.04 0.93 0.92 2duwA8 ILE 128 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2duwA8 GLU 129 H 0.05 0.11 -0.16 -0.55 8.60 8.06 2duwA8 GLU 129 HA 0.06 0.10 0.49 -0.75 4.29 4.18 2duwA8 GLU 129 HB2 0.13 0.10 0.08 -0.04 2.09 2.35 2duwA8 GLU 129 HB3 0.06 -0.02 0.05 -0.04 1.99 2.04 2duwA8 GLU 129 HG2 0.09 0.01 0.06 -0.04 2.34 2.45 2duwA8 GLU 129 HG3 0.15 -0.03 -0.06 -0.04 2.34 2.36 2duwA8 LEU 130 H 0.05 0.34 -0.30 -0.55 8.37 7.92 2duwA8 LEU 130 HA 0.06 0.08 0.46 -0.75 4.35 4.19 2duwA8 LEU 130 HB2 0.12 -0.01 0.07 -0.04 1.64 1.78 2duwA8 LEU 130 HB3 0.14 0.17 0.14 -0.04 1.64 2.05 2duwA8 LEU 130 HG 0.10 -0.02 -0.22 -0.04 1.64 1.46 2duwA8 LEU 130 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.89 2duwA8 LEU 130 HD23 0.28 0.01 -0.01 -0.04 0.89 1.13 2duwA8 PRO 131 HA 0.03 -0.14 0.47 -0.51 4.44 4.30 2duwA8 PRO 131 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 2duwA8 PRO 131 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2duwA8 PRO 131 HG2 -0.00 0.12 0.01 -0.04 2.03 2.12 2duwA8 PRO 131 HG3 -0.04 0.12 0.13 -0.04 2.03 2.20 2duwA8 PRO 131 HD2 0.02 -0.22 -0.51 -0.04 3.68 2.92 2duwA8 PRO 131 HD3 0.03 0.17 0.11 -0.04 3.65 3.93 2duwA8 ARG 132 H 0.03 0.14 -1.04 -0.55 8.46 7.04 2duwA8 ARG 132 HA 0.02 0.03 0.30 -0.75 4.34 3.93 2duwA8 ARG 132 HB2 0.03 -0.08 0.08 -0.04 1.90 1.89 2duwA8 ARG 132 HB3 0.04 0.04 0.15 -0.04 1.80 1.99 2duwA8 ARG 132 HG2 0.04 0.08 -0.01 -0.04 1.67 1.73 2duwA8 ARG 132 HG3 0.03 -0.05 -0.35 -0.04 1.67 1.26 2duwA8 ARG 132 HD2 0.05 -0.07 0.13 -0.04 3.22 3.29 2duwA8 ARG 132 HD3 0.05 -0.04 0.02 -0.04 3.22 3.20 2duwA8 LEU 133 H 0.03 0.20 -0.46 -0.55 8.37 7.59 2duwA8 LEU 133 HA 0.02 0.14 0.67 -0.75 4.35 4.43 2duwA8 LEU 133 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 2duwA8 LEU 133 HB3 0.03 -0.06 -0.06 -0.04 1.64 1.51 2duwA8 LEU 133 HG 0.02 0.02 0.02 -0.04 1.64 1.66 2duwA8 LEU 133 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2duwA8 LEU 133 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 2duwA8 GLY 134 H 0.03 -0.05 -0.10 -0.55 8.43 7.76 2duwA8 GLY 134 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 2duwA8 GLY 134 HA3 0.02 0.17 0.74 -0.51 4.01 4.43 2duwA8 LEU 135 H 0.03 -0.10 0.13 -0.55 8.37 7.88 2duwA8 LEU 135 HA 0.02 0.25 0.89 -0.75 4.35 4.76 2duwA8 LEU 135 HB2 0.03 -0.05 0.01 -0.04 1.64 1.59 2duwA8 LEU 135 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 2duwA8 LEU 135 HG 0.02 -0.02 -0.07 -0.04 1.64 1.53 2duwA8 LEU 135 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 2duwA8 LEU 135 HD23 0.02 0.05 -0.41 -0.04 0.89 0.50 2duwA8 ALA 136 H 0.04 -0.17 0.07 -0.55 8.40 7.79 2duwA8 ALA 136 HA 0.06 0.05 0.32 -0.75 4.34 4.02 2duwA8 ALA 136 HB3 0.08 0.01 -0.03 -0.04 1.41 1.43 2duwA8 LYS 137 H 0.06 0.07 0.06 -0.55 8.42 8.06 2duwA8 LYS 137 HA 0.03 0.17 0.23 -0.75 4.32 3.99 2duwA8 LYS 137 HB2 0.05 -0.02 0.07 -0.04 1.87 1.92 2duwA8 LYS 137 HB3 0.03 0.01 0.06 -0.04 1.79 1.84 2duwA8 LYS 137 HG2 0.04 -0.02 0.07 -0.04 1.46 1.51 2duwA8 LYS 137 HG3 0.03 0.04 0.02 -0.04 1.46 1.50 2duwA8 LYS 137 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 2duwA8 LYS 137 HD3 0.02 0.07 -0.04 -0.04 1.68 1.69 2duwA8 LYS 137 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2duwA8 LYS 137 HE3 0.01 0.00 0.01 -0.04 2.99 2.96