============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 -52.699 -68.935 -24.547 -99.200 -91.000 HIS 12 0.900 -37.740 -63.169 -14.601 -99.200 -91.000 HIS 15 0.900 -34.435 -67.548 -13.335 -99.200 -91.000 TYR 20 0.840 -33.362 -72.227 -21.855 -99.200 -91.000 HIS 30 0.900 -18.088 -79.418 -13.927 -99.200 -91.000 PHE 46 1.000 -28.548 -71.294 -25.112 -99.200 -91.000 HIS 49 0.900 -27.394 -71.599 -33.234 -99.200 -91.000 HIS 52 0.900 -23.951 -76.240 -37.680 -99.200 -91.000 HIS 60 0.900 -20.729 -62.921 -37.498 -99.200 -91.000 PHE 79 1.000 -15.309 -71.157 -31.816 -99.200 -91.000 TYR 86 0.840 -19.075 -83.408 -30.794 -99.200 -91.000 TYR 93 0.840 -23.333 -81.147 -33.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdjR1 ARG 2 HA -0.20 -0.06 0.14 -0.75 4.34 3.47 2wdjR1 ARG 2 HB2 -0.10 -0.14 0.12 -0.04 1.90 1.74 2wdjR1 ARG 2 HB3 -0.13 -0.02 0.08 -0.04 1.80 1.68 2wdjR1 ARG 2 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.58 2wdjR1 ARG 2 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.61 2wdjR1 ARG 2 HD2 -0.01 0.13 -0.10 -0.04 3.22 3.20 2wdjR1 ARG 2 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2wdjR1 HIS 3 H -0.17 0.03 0.04 -0.55 8.41 7.77 2wdjR1 HIS 3 HA 0.00 0.28 0.93 -0.75 4.63 5.09 2wdjR1 HIS 3 HB2 0.00 0.03 0.14 -0.04 3.26 3.39 2wdjR1 HIS 3 HB3 0.00 -0.11 0.18 -0.04 3.20 3.23 2wdjR1 HIS 3 HD2 0.00 -0.00 0.01 -0.04 6.97 6.93 2wdjR1 HIS 3 HE1 0.00 0.03 -0.07 -0.04 7.75 7.67 2wdjR1 LEU 4 H 0.13 0.13 0.08 -0.55 8.37 8.17 2wdjR1 LEU 4 HA 0.05 0.03 0.33 -0.75 4.35 4.00 2wdjR1 LEU 4 HB2 0.05 -0.08 -0.23 -0.04 1.64 1.35 2wdjR1 LEU 4 HB3 0.04 0.26 -0.14 -0.04 1.64 1.75 2wdjR1 LEU 4 HG 0.02 -0.03 -0.02 -0.04 1.64 1.58 2wdjR1 LEU 4 HD13 0.02 0.00 -0.03 -0.04 0.93 0.87 2wdjR1 LEU 4 HD23 0.02 -0.02 0.08 -0.04 0.89 0.94 2wdjR1 LYS 5 H 0.04 0.18 -0.36 -0.55 8.42 7.73 2wdjR1 LYS 5 HA 0.02 0.11 0.43 -0.75 4.32 4.12 2wdjR1 LYS 5 HB2 0.02 -0.03 0.07 -0.04 1.87 1.90 2wdjR1 LYS 5 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 2wdjR1 LYS 5 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 2wdjR1 LYS 5 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 2wdjR1 LYS 5 HD2 0.04 0.02 -0.15 -0.04 1.69 1.56 2wdjR1 LYS 5 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 2wdjR1 LYS 5 HE2 0.02 -0.08 -0.05 -0.04 2.99 2.84 2wdjR1 LYS 5 HE3 0.03 0.15 -0.15 -0.04 2.99 2.97 2wdjR1 SER 6 H 0.02 0.48 -1.06 -0.55 8.46 7.35 2wdjR1 SER 6 HA 0.01 0.16 0.78 -0.75 4.49 4.68 2wdjR1 SER 6 HB2 0.01 0.00 -0.02 -0.04 3.95 3.90 2wdjR1 SER 6 HB3 0.01 0.05 -0.23 -0.04 3.93 3.71 2wdjR1 GLY 7 H 0.01 0.09 0.09 -0.55 8.43 8.08 2wdjR1 GLY 7 HA2 0.01 -0.07 0.36 -0.51 4.01 3.80 2wdjR1 GLY 7 HA3 0.02 0.02 0.35 -0.51 4.01 3.89 2wdjR1 ARG 8 H 0.01 -0.01 0.17 -0.55 8.46 8.08 2wdjR1 ARG 8 HA 0.02 0.06 0.36 -0.75 4.34 4.02 2wdjR1 ARG 8 HB2 0.01 0.01 0.02 -0.04 1.90 1.91 2wdjR1 ARG 8 HB3 0.01 -0.11 0.12 -0.04 1.80 1.79 2wdjR1 ARG 8 HG2 0.01 -0.01 0.13 -0.04 1.67 1.76 2wdjR1 ARG 8 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 2wdjR1 ARG 8 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 2wdjR1 ARG 8 HD3 0.01 -0.04 0.05 -0.04 3.22 3.20 2wdjR1 LYS 9 H 0.02 0.00 0.13 -0.55 8.42 8.02 2wdjR1 LYS 9 HA 0.02 0.04 0.30 -0.75 4.32 3.93 2wdjR1 LYS 9 HB2 0.02 -0.10 0.03 -0.04 1.87 1.78 2wdjR1 LYS 9 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 2wdjR1 LYS 9 HG2 0.02 -0.05 -0.06 -0.04 1.46 1.34 2wdjR1 LYS 9 HG3 0.03 0.00 -0.19 -0.04 1.46 1.27 2wdjR1 LYS 9 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 2wdjR1 LYS 9 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2wdjR1 LYS 9 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 2wdjR1 LYS 9 HE3 -0.00 0.10 -0.03 -0.04 2.99 3.02 2wdjR1 LEU 10 H 0.01 0.07 -0.02 -0.55 8.37 7.88 2wdjR1 LEU 10 HA 0.02 0.02 0.35 -0.75 4.35 3.98 2wdjR1 LEU 10 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.61 2wdjR1 LEU 10 HB3 -0.03 -0.10 0.01 -0.04 1.64 1.48 2wdjR1 LEU 10 HG 0.04 0.47 -0.21 -0.04 1.64 1.89 2wdjR1 LEU 10 HD13 0.00 -0.05 -0.03 -0.04 0.93 0.81 2wdjR1 LEU 10 HD23 0.08 -0.05 0.06 -0.04 0.89 0.93 2wdjR1 ASN 11 H -0.04 0.16 0.04 -0.55 8.53 8.14 2wdjR1 ASN 11 HA -0.05 0.36 1.40 -0.75 4.76 5.72 2wdjR1 ASN 11 HB2 -0.03 -0.02 0.04 -0.04 2.88 2.82 2wdjR1 ASN 11 HB3 -0.05 -0.02 0.18 -0.04 2.79 2.86 2wdjR1 ASN 11 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.97 2wdjR1 ASN 11 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2wdjR1 ARG 12 H -0.09 0.58 0.17 -0.55 8.46 8.57 2wdjR1 ARG 12 HA -0.23 0.07 0.33 -0.75 4.34 3.76 2wdjR1 ARG 12 HB2 -0.36 -0.04 -0.30 -0.04 1.90 1.15 2wdjR1 ARG 12 HB3 -0.67 -0.25 0.21 -0.04 1.80 1.05 2wdjR1 ARG 12 HG2 -0.93 -0.04 0.14 -0.04 1.67 0.79 2wdjR1 ARG 12 HG3 -0.36 0.51 0.54 -0.04 1.67 2.32 2wdjR1 ARG 12 HD2 -0.35 -0.03 -0.06 -0.04 3.22 2.74 2wdjR1 ARG 12 HD3 -1.06 -0.07 -0.09 -0.04 3.22 1.96 2wdjR1 HIS 13 H -0.45 0.13 0.18 -0.55 8.41 7.72 2wdjR1 HIS 13 HA -0.04 0.31 0.96 -0.75 4.63 5.10 2wdjR1 HIS 13 HB2 -0.01 0.01 0.10 -0.04 3.26 3.32 2wdjR1 HIS 13 HB3 -0.02 0.10 -0.08 -0.04 3.20 3.17 2wdjR1 HIS 13 HD2 0.02 -0.14 -0.62 -0.04 6.97 6.18 2wdjR1 HIS 13 HE1 0.05 0.09 -0.02 -0.04 7.75 7.83 2wdjR1 SER 14 H 0.10 0.22 0.12 -0.55 8.46 8.36 2wdjR1 SER 14 HA 0.01 0.10 0.30 -0.75 4.49 4.14 2wdjR1 SER 14 HB2 0.03 0.10 0.09 -0.04 3.95 4.13 2wdjR1 SER 14 HB3 0.03 0.08 0.17 -0.04 3.93 4.17 2wdjR1 SER 15 H 0.14 0.14 0.03 -0.55 8.46 8.23 2wdjR1 SER 15 HA 0.03 0.06 0.30 -0.75 4.49 4.13 2wdjR1 SER 15 HB2 0.05 0.07 0.07 -0.04 3.95 4.10 2wdjR1 SER 15 HB3 0.06 0.01 0.12 -0.04 3.93 4.08 2wdjR1 HIS 16 H 0.02 0.12 -0.45 -0.55 8.41 7.56 2wdjR1 HIS 16 HA -0.17 0.08 0.47 -0.75 4.63 4.26 2wdjR1 HIS 16 HB2 -1.07 -0.03 0.12 -0.04 3.26 2.25 2wdjR1 HIS 16 HB3 -0.55 -0.20 0.28 -0.04 3.20 2.69 2wdjR1 HIS 16 HD2 -0.25 -0.00 0.03 -0.04 6.97 6.70 2wdjR1 HIS 16 HE1 -0.10 0.03 -0.03 -0.04 7.75 7.61 2wdjR1 ARG 17 H -0.17 0.40 0.10 -0.55 8.46 8.23 2wdjR1 ARG 17 HA -0.34 -0.02 0.29 -0.75 4.34 3.52 2wdjR1 ARG 17 HB2 -0.21 -0.09 -0.20 -0.04 1.90 1.36 2wdjR1 ARG 17 HB3 -0.19 0.08 -0.03 -0.04 1.80 1.61 2wdjR1 ARG 17 HG2 -0.31 0.05 -0.16 -0.04 1.67 1.22 2wdjR1 ARG 17 HG3 -0.75 -0.03 -0.12 -0.04 1.67 0.72 2wdjR1 ARG 17 HD2 -0.07 0.14 -0.02 -0.04 3.22 3.22 2wdjR1 ARG 17 HD3 -0.17 -0.10 -0.18 -0.04 3.22 2.73 2wdjR1 LEU 18 H -0.16 0.59 -0.22 -0.55 8.37 8.03 2wdjR1 LEU 18 HA -0.28 -0.00 0.32 -0.75 4.35 3.63 2wdjR1 LEU 18 HB2 -0.05 -0.05 -0.01 -0.04 1.64 1.48 2wdjR1 LEU 18 HB3 -0.05 0.06 -0.04 -0.04 1.64 1.56 2wdjR1 LEU 18 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 2wdjR1 LEU 18 HD13 -0.00 0.03 -0.36 -0.04 0.93 0.55 2wdjR1 LEU 18 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.89 2wdjR1 ALA 19 H -0.09 0.46 -0.15 -0.55 8.40 8.08 2wdjR1 ALA 19 HA -0.04 0.03 0.53 -0.75 4.34 4.10 2wdjR1 ALA 19 HB3 -0.06 0.00 0.18 -0.04 1.41 1.49 2wdjR1 LEU 20 H -0.12 0.65 -0.17 -0.55 8.37 8.18 2wdjR1 LEU 20 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 2wdjR1 LEU 20 HB2 0.03 -0.07 0.01 -0.04 1.64 1.58 2wdjR1 LEU 20 HB3 -0.22 0.25 0.20 -0.04 1.64 1.82 2wdjR1 LEU 20 HG 0.10 0.03 -0.25 -0.04 1.64 1.48 2wdjR1 LEU 20 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 2wdjR1 LEU 20 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 2wdjR1 TYR 21 H -0.31 0.54 -0.02 -0.55 8.29 7.94 2wdjR1 TYR 21 HA -0.26 -0.02 0.36 -0.75 4.56 3.88 2wdjR1 TYR 21 HB2 -0.73 0.19 0.12 -0.04 3.06 2.61 2wdjR1 TYR 21 HB3 -1.42 -0.05 -0.01 -0.04 2.98 1.46 2wdjR1 TYR 21 HD2 -0.27 -0.03 -0.06 -0.04 7.15 6.74 2wdjR1 TYR 21 HE2 -0.08 -0.02 -0.09 -0.04 6.85 6.63 2wdjR1 ARG 22 H -0.11 0.39 -0.29 -0.55 8.46 7.90 2wdjR1 ARG 22 HA 0.17 -0.01 0.39 -0.75 4.34 4.14 2wdjR1 ARG 22 HB2 0.02 0.05 0.18 -0.04 1.90 2.10 2wdjR1 ARG 22 HB3 0.09 0.15 0.07 -0.04 1.80 2.07 2wdjR1 ARG 22 HG2 0.31 -0.10 0.02 -0.04 1.67 1.85 2wdjR1 ARG 22 HG3 0.01 0.33 0.14 -0.04 1.67 2.11 2wdjR1 ARG 22 HD2 0.05 -0.06 0.05 -0.04 3.22 3.22 2wdjR1 ARG 22 HD3 0.11 0.22 0.14 -0.04 3.22 3.65 2wdjR1 ASN 23 H -0.00 0.72 -0.00 -0.55 8.53 8.70 2wdjR1 ASN 23 HA 0.02 -0.02 0.40 -0.75 4.76 4.41 2wdjR1 ASN 23 HB2 0.00 0.10 0.18 -0.04 2.88 3.11 2wdjR1 ASN 23 HB3 0.01 -0.08 0.06 -0.04 2.79 2.74 2wdjR1 ASN 23 HD21 -0.03 -0.05 0.00 -0.04 7.03 6.91 2wdjR1 ASN 23 HD22 -0.02 -0.05 -0.00 -0.04 7.74 7.63 2wdjR1 GLN 24 H 0.02 0.49 -0.39 -0.55 8.47 8.05 2wdjR1 GLN 24 HA 0.04 0.02 0.53 -0.75 4.36 4.20 2wdjR1 GLN 24 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 2wdjR1 GLN 24 HB3 0.03 -0.06 -0.04 -0.04 2.02 1.91 2wdjR1 GLN 24 HG2 0.03 -0.04 -0.05 -0.04 2.40 2.29 2wdjR1 GLN 24 HG3 0.04 0.18 -0.03 -0.04 2.39 2.54 2wdjR1 GLN 24 HE21 0.01 0.04 -0.11 -0.04 6.97 6.88 2wdjR1 GLN 24 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2wdjR1 ALA 25 H 0.07 0.68 0.10 -0.55 8.40 8.69 2wdjR1 ALA 25 HA 0.09 -0.05 0.31 -0.75 4.34 3.95 2wdjR1 ALA 25 HB3 0.25 0.02 0.06 -0.04 1.41 1.70 2wdjR1 LYS 26 H 0.07 0.74 -0.27 -0.55 8.42 8.41 2wdjR1 LYS 26 HA 0.03 -0.06 0.31 -0.75 4.32 3.85 2wdjR1 LYS 26 HB2 0.04 0.18 0.10 -0.04 1.87 2.15 2wdjR1 LYS 26 HB3 0.02 -0.09 -0.02 -0.04 1.79 1.66 2wdjR1 LYS 26 HG2 0.03 -0.13 0.07 -0.04 1.46 1.38 2wdjR1 LYS 26 HG3 0.05 0.29 0.01 -0.04 1.46 1.78 2wdjR1 LYS 26 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2wdjR1 LYS 26 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 2wdjR1 LYS 26 HE2 0.01 -0.47 0.17 -0.04 2.99 2.66 2wdjR1 LYS 26 HE3 0.03 0.26 0.08 -0.04 2.99 3.31 2wdjR1 SER 27 H 0.06 0.38 -0.24 -0.55 8.46 8.12 2wdjR1 SER 27 HA 0.12 -0.05 0.41 -0.75 4.49 4.22 2wdjR1 SER 27 HB2 0.06 0.08 0.27 -0.04 3.95 4.32 2wdjR1 SER 27 HB3 0.10 -0.05 -0.02 -0.04 3.93 3.91 2wdjR1 LEU 28 H 0.06 0.47 -0.03 -0.55 8.37 8.33 2wdjR1 LEU 28 HA 0.07 -0.04 0.02 -0.75 4.35 3.64 2wdjR1 LEU 28 HB2 0.04 -0.10 -0.10 -0.04 1.64 1.45 2wdjR1 LEU 28 HB3 0.05 0.06 -0.01 -0.04 1.64 1.69 2wdjR1 LEU 28 HG 0.04 -0.10 -0.19 -0.04 1.64 1.34 2wdjR1 LEU 28 HD13 0.04 0.01 -0.48 -0.04 0.93 0.46 2wdjR1 LEU 28 HD23 0.04 -0.02 -0.25 -0.04 0.89 0.62 2wdjR1 LEU 29 H 0.04 0.64 -0.32 -0.55 8.37 8.18 2wdjR1 LEU 29 HA 0.03 0.00 0.41 -0.75 4.35 4.04 2wdjR1 LEU 29 HB2 0.01 0.16 0.11 -0.04 1.64 1.88 2wdjR1 LEU 29 HB3 -0.00 -0.02 -0.00 -0.04 1.64 1.57 2wdjR1 LEU 29 HG -0.00 0.01 -0.04 -0.04 1.64 1.57 2wdjR1 LEU 29 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 2wdjR1 LEU 29 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.69 2wdjR1 THR 30 H -0.00 0.39 0.10 -0.55 8.28 8.22 2wdjR1 THR 30 HA -0.05 -0.07 0.34 -0.75 4.39 3.85 2wdjR1 THR 30 HB -0.07 0.12 0.24 -0.04 4.32 4.57 2wdjR1 THR 30 HG23 -0.37 -0.03 -0.17 -0.04 1.22 0.60 2wdjR1 HIS 31 H 0.07 0.77 -0.17 -0.55 8.41 8.54 2wdjR1 HIS 31 HA 0.01 0.05 0.69 -0.75 4.63 4.63 2wdjR1 HIS 31 HB2 0.01 0.06 -0.13 -0.04 3.26 3.16 2wdjR1 HIS 31 HB3 0.01 0.02 0.11 -0.04 3.20 3.30 2wdjR1 HIS 31 HD2 0.01 -0.03 0.00 -0.04 6.97 6.91 2wdjR1 HIS 31 HE1 0.01 -0.04 0.00 -0.04 7.75 7.67 2wdjR1 GLY 32 H 0.07 0.70 -0.18 -0.55 8.43 8.47 2wdjR1 GLY 32 HA2 0.06 0.00 0.48 -0.51 4.01 4.05 2wdjR1 GLY 32 HA3 0.06 -0.03 0.52 -0.51 4.01 4.06 2wdjR1 ARG 33 H 0.08 0.62 0.05 -0.55 8.46 8.65 2wdjR1 ARG 33 HA 0.04 0.20 1.06 -0.75 4.34 4.88 2wdjR1 ARG 33 HB2 0.03 0.00 0.12 -0.04 1.90 2.01 2wdjR1 ARG 33 HB3 0.02 -0.04 0.02 -0.04 1.80 1.76 2wdjR1 ARG 33 HG2 0.03 -0.05 -0.04 -0.04 1.67 1.57 2wdjR1 ARG 33 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.63 2wdjR1 ARG 33 HD2 0.05 -0.13 -0.32 -0.04 3.22 2.78 2wdjR1 ARG 33 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.19 2wdjR1 ILE 34 H 0.02 0.73 0.37 -0.55 8.25 8.82 2wdjR1 ILE 34 HA -0.01 0.16 0.79 -0.75 4.18 4.37 2wdjR1 ILE 34 HB 0.02 -0.02 -0.04 -0.04 1.89 1.82 2wdjR1 ILE 34 HG12 0.06 0.07 -0.70 -0.04 1.49 0.87 2wdjR1 ILE 34 HG13 0.05 -0.10 -0.18 -0.04 1.21 0.94 2wdjR1 ILE 34 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 2wdjR1 ILE 34 HD13 0.05 0.02 -0.26 -0.04 0.88 0.65 2wdjR1 THR 35 H -0.02 0.24 0.15 -0.55 8.28 8.10 2wdjR1 THR 35 HA -0.00 0.26 1.17 -0.75 4.39 5.07 2wdjR1 THR 35 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 2wdjR1 THR 35 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.13 2wdjR1 THR 36 H -0.00 0.41 0.18 -0.55 8.28 8.32 2wdjR1 THR 36 HA -0.00 0.19 0.71 -0.75 4.39 4.53 2wdjR1 THR 36 HB 0.00 -0.09 0.14 -0.04 4.32 4.34 2wdjR1 THR 36 HG23 0.00 0.03 -0.29 -0.04 1.22 0.92 2wdjR1 THR 37 H 0.00 0.10 0.11 -0.55 8.28 7.94 2wdjR1 THR 37 HA -0.00 0.27 0.74 -0.75 4.39 4.64 2wdjR1 THR 37 HB -0.00 0.15 0.10 -0.04 4.32 4.53 2wdjR1 THR 37 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2wdjR1 VAL 38 H -0.00 0.57 0.12 -0.55 8.24 8.38 2wdjR1 VAL 38 HA -0.00 0.04 0.20 -0.75 4.13 3.62 2wdjR1 VAL 38 HB -0.00 0.03 0.14 -0.04 2.12 2.25 2wdjR1 VAL 38 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.81 2wdjR1 VAL 38 HG23 -0.00 0.04 -0.15 -0.04 0.95 0.80 2wdjR1 PRO 39 HA -0.00 0.06 0.34 -0.51 4.44 4.34 2wdjR1 PRO 39 HB2 0.00 0.00 0.03 -0.04 2.28 2.27 2wdjR1 PRO 39 HB3 0.00 0.04 0.04 -0.04 2.02 2.07 2wdjR1 PRO 39 HG2 -0.00 0.09 0.06 -0.04 2.03 2.14 2wdjR1 PRO 39 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 2wdjR1 PRO 39 HD2 -0.00 0.04 -0.03 -0.04 3.68 3.65 2wdjR1 PRO 39 HD3 -0.00 0.15 0.16 -0.04 3.65 3.91 2wdjR1 LYS 40 H 0.00 0.09 -0.28 -0.55 8.42 7.69 2wdjR1 LYS 40 HA 0.03 0.03 0.27 -0.75 4.32 3.89 2wdjR1 LYS 40 HB2 0.01 -0.05 0.08 -0.04 1.87 1.86 2wdjR1 LYS 40 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 2wdjR1 LYS 40 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 2wdjR1 LYS 40 HG3 0.04 -0.00 0.04 -0.04 1.46 1.49 2wdjR1 LYS 40 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 2wdjR1 LYS 40 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 2wdjR1 LYS 40 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 2wdjR1 LYS 40 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 2wdjR1 ALA 41 H -0.00 0.51 -0.56 -0.55 8.40 7.80 2wdjR1 ALA 41 HA -0.01 0.03 0.48 -0.75 4.34 4.09 2wdjR1 ALA 41 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.29 2wdjR1 LYS 42 H -0.01 0.65 0.13 -0.55 8.42 8.63 2wdjR1 LYS 42 HA -0.01 0.00 0.32 -0.75 4.32 3.87 2wdjR1 LYS 42 HB2 -0.01 0.04 0.08 -0.04 1.87 1.93 2wdjR1 LYS 42 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.69 2wdjR1 LYS 42 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 2wdjR1 LYS 42 HG3 -0.00 0.11 -0.05 -0.04 1.46 1.48 2wdjR1 LYS 42 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.53 2wdjR1 LYS 42 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 2wdjR1 LYS 42 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 2wdjR1 LYS 42 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2wdjR1 GLU 43 H -0.04 0.43 -0.45 -0.55 8.60 7.99 2wdjR1 GLU 43 HA -0.08 0.02 0.41 -0.75 4.29 3.89 2wdjR1 GLU 43 HB2 -0.04 0.05 -0.02 -0.04 2.09 2.04 2wdjR1 GLU 43 HB3 -0.20 0.07 -0.08 -0.04 1.99 1.74 2wdjR1 GLU 43 HG2 -0.00 -0.00 -0.13 -0.04 2.34 2.16 2wdjR1 GLU 43 HG3 -0.24 -0.03 -0.07 -0.04 2.34 1.96 2wdjR1 LEU 44 H -0.12 0.31 -0.20 -0.55 8.37 7.82 2wdjR1 LEU 44 HA -0.25 -0.05 0.33 -0.75 4.35 3.62 2wdjR1 LEU 44 HB2 -0.07 0.17 0.22 -0.04 1.64 1.92 2wdjR1 LEU 44 HB3 -0.04 0.11 0.11 -0.04 1.64 1.78 2wdjR1 LEU 44 HG -0.00 -0.02 -0.07 -0.04 1.64 1.51 2wdjR1 LEU 44 HD13 0.03 -0.02 -0.24 -0.04 0.93 0.65 2wdjR1 LEU 44 HD23 -0.02 -0.04 0.04 -0.04 0.89 0.83 2wdjR1 ARG 45 H -0.04 0.40 -0.36 -0.55 8.46 7.91 2wdjR1 ARG 45 HA 0.01 -0.01 0.23 -0.75 4.34 3.82 2wdjR1 ARG 45 HB2 0.01 -0.04 -0.04 -0.04 1.90 1.79 2wdjR1 ARG 45 HB3 -0.00 0.05 -0.01 -0.04 1.80 1.80 2wdjR1 ARG 45 HG2 -0.02 0.47 0.13 -0.04 1.67 2.21 2wdjR1 ARG 45 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 2wdjR1 ARG 45 HD2 0.01 -0.04 0.03 -0.04 3.22 3.17 2wdjR1 ARG 45 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2wdjR1 GLY 46 H -0.01 0.27 -0.07 -0.55 8.43 8.07 2wdjR1 GLY 46 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 2wdjR1 GLY 46 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 2wdjR1 PHE 47 H 0.08 0.30 -0.32 -0.55 8.34 7.85 2wdjR1 PHE 47 HA -0.03 -0.00 0.34 -0.75 4.62 4.17 2wdjR1 PHE 47 HB2 -0.22 -0.00 0.07 -0.04 3.15 2.96 2wdjR1 PHE 47 HB3 -0.10 0.08 0.14 -0.04 3.06 3.14 2wdjR1 PHE 47 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.14 2wdjR1 PHE 47 HE2 0.07 -0.01 -0.11 -0.04 7.38 7.29 2wdjR1 PHE 47 HZ 0.06 0.01 -0.06 -0.04 7.32 7.29 2wdjR1 VAL 48 H 0.13 0.48 0.03 -0.55 8.24 8.33 2wdjR1 VAL 48 HA -0.02 0.03 0.36 -0.75 4.13 3.75 2wdjR1 VAL 48 HB 0.01 0.03 0.06 -0.04 2.12 2.19 2wdjR1 VAL 48 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 2wdjR1 VAL 48 HG23 0.10 0.03 0.00 -0.04 0.95 1.04 2wdjR1 ASP 49 H -0.02 0.59 -0.07 -0.55 8.40 8.35 2wdjR1 ASP 49 HA -0.20 -0.02 0.35 -0.75 4.63 4.01 2wdjR1 ASP 49 HB2 0.01 0.19 0.12 -0.04 2.71 3.00 2wdjR1 ASP 49 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.62 2wdjR1 HIS 50 H 0.00 0.59 -0.13 -0.55 8.41 8.33 2wdjR1 HIS 50 HA -0.13 -0.06 0.31 -0.75 4.63 4.00 2wdjR1 HIS 50 HB2 -0.12 -0.02 0.13 -0.04 3.26 3.21 2wdjR1 HIS 50 HB3 -0.22 0.23 0.10 -0.04 3.20 3.26 2wdjR1 HIS 50 HD2 -0.20 0.04 -0.15 -0.04 6.97 6.61 2wdjR1 HIS 50 HE1 -0.06 -0.02 -0.00 -0.04 7.75 7.62 2wdjR1 LEU 51 H -0.16 0.57 -0.53 -0.55 8.37 7.69 2wdjR1 LEU 51 HA -0.22 0.07 0.71 -0.75 4.35 4.16 2wdjR1 LEU 51 HB2 -0.15 0.17 0.19 -0.04 1.64 1.81 2wdjR1 LEU 51 HB3 -0.16 -0.05 0.02 -0.04 1.64 1.41 2wdjR1 LEU 51 HG -0.25 -0.03 -0.04 -0.04 1.64 1.28 2wdjR1 LEU 51 HD13 -0.36 0.11 -0.08 -0.04 0.93 0.56 2wdjR1 LEU 51 HD23 -0.13 -0.03 0.03 -0.04 0.89 0.71 2wdjR1 ILE 52 H -0.24 0.55 0.17 -0.55 8.25 8.19 2wdjR1 ILE 52 HA -0.14 0.08 0.52 -0.75 4.18 3.89 2wdjR1 ILE 52 HB -0.62 -0.01 0.18 -0.04 1.89 1.40 2wdjR1 ILE 52 HG12 -0.17 0.13 -0.11 -0.04 1.49 1.30 2wdjR1 ILE 52 HG13 -0.21 -0.01 -0.11 -0.04 1.21 0.85 2wdjR1 ILE 52 HG23 -0.39 0.01 -0.13 -0.04 0.93 0.38 2wdjR1 ILE 52 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.68 2wdjR1 HIS 53 H -0.36 0.74 0.10 -0.55 8.41 8.35 2wdjR1 HIS 53 HA -0.25 0.10 0.40 -0.75 4.63 4.14 2wdjR1 HIS 53 HB2 -0.34 -0.06 0.04 -0.04 3.26 2.86 2wdjR1 HIS 53 HB3 -0.25 0.04 -0.01 -0.04 3.20 2.93 2wdjR1 HIS 53 HD2 0.15 -0.04 0.00 -0.04 6.97 7.03 2wdjR1 HIS 53 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 2wdjR1 LEU 54 H -0.17 0.17 -0.78 -0.55 8.37 7.05 2wdjR1 LEU 54 HA 0.00 -0.03 0.52 -0.75 4.35 4.08 2wdjR1 LEU 54 HB2 -0.38 0.23 0.20 -0.04 1.64 1.64 2wdjR1 LEU 54 HB3 -0.14 0.15 0.12 -0.04 1.64 1.73 2wdjR1 LEU 54 HG 0.02 0.07 0.04 -0.04 1.64 1.72 2wdjR1 LEU 54 HD13 -0.02 -0.04 0.06 -0.04 0.93 0.88 2wdjR1 LEU 54 HD23 -0.10 -0.03 -0.04 -0.04 0.89 0.68 2wdjR1 ALA 55 H -0.03 0.09 -0.57 -0.55 8.40 7.34 2wdjR1 ALA 55 HA 0.96 0.01 0.47 -0.75 4.34 5.03 2wdjR1 ALA 55 HB3 0.13 0.04 0.17 -0.04 1.41 1.71 2wdjR1 LYS 56 H -0.06 0.15 -0.38 -0.55 8.42 7.57 2wdjR1 LYS 56 HA -0.02 -0.02 0.31 -0.75 4.32 3.84 2wdjR1 LYS 56 HB2 -0.25 0.11 0.16 -0.04 1.87 1.85 2wdjR1 LYS 56 HB3 -0.16 -0.09 -0.03 -0.04 1.79 1.48 2wdjR1 LYS 56 HG2 -0.07 0.04 0.02 -0.04 1.46 1.41 2wdjR1 LYS 56 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.35 2wdjR1 LYS 56 HD2 0.16 0.01 -0.25 -0.04 1.69 1.58 2wdjR1 LYS 56 HD3 0.01 0.06 -0.05 -0.04 1.68 1.66 2wdjR1 LYS 56 HE2 0.56 -0.11 -0.11 -0.04 2.99 3.29 2wdjR1 LYS 56 HE3 -0.15 -0.09 0.03 -0.04 2.99 2.73 2wdjR1 ARG 57 H -0.06 0.14 -0.15 -0.55 8.46 7.84 2wdjR1 ARG 57 HA -0.06 -0.04 0.43 -0.75 4.34 3.91 2wdjR1 ARG 57 HB2 -0.01 0.04 -0.04 -0.04 1.90 1.85 2wdjR1 ARG 57 HB3 -0.02 -0.16 0.13 -0.04 1.80 1.71 2wdjR1 ARG 57 HG2 -0.01 -0.00 0.07 -0.04 1.67 1.68 2wdjR1 ARG 57 HG3 0.01 0.17 0.12 -0.04 1.67 1.93 2wdjR1 ARG 57 HD2 0.04 -0.05 0.03 -0.04 3.22 3.21 2wdjR1 ARG 57 HD3 0.08 0.02 0.03 -0.04 3.22 3.31 2wdjR1 GLY 58 H -0.11 -0.08 0.19 -0.55 8.43 7.89 2wdjR1 GLY 58 HA2 -0.53 0.42 0.93 -0.51 4.01 4.32 2wdjR1 GLY 58 HA3 -0.24 -0.02 0.29 -0.51 4.01 3.53 2wdjR1 ASP 59 H -0.07 -0.03 0.08 -0.55 8.40 7.83 2wdjR1 ASP 59 HA -0.04 0.05 0.35 -0.75 4.63 4.24 2wdjR1 ASP 59 HB2 0.05 -0.13 0.08 -0.04 2.71 2.67 2wdjR1 ASP 59 HB3 -0.00 0.09 0.16 -0.04 2.70 2.90 2wdjR1 LEU 60 H 0.01 0.14 0.19 -0.55 8.37 8.16 2wdjR1 LEU 60 HA 0.04 0.16 0.44 -0.75 4.35 4.23 2wdjR1 LEU 60 HB2 0.03 0.01 0.20 -0.04 1.64 1.84 2wdjR1 LEU 60 HB3 0.06 -0.02 0.06 -0.04 1.64 1.71 2wdjR1 LEU 60 HG 0.03 0.05 0.07 -0.04 1.64 1.75 2wdjR1 LEU 60 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2wdjR1 LEU 60 HD23 0.05 0.00 -0.00 -0.04 0.89 0.90 2wdjR1 HIS 61 H 0.14 0.04 -0.17 -0.55 8.41 7.88 2wdjR1 HIS 61 HA 0.03 0.07 0.32 -0.75 4.63 4.29 2wdjR1 HIS 61 HB2 0.01 -0.01 0.08 -0.04 3.26 3.31 2wdjR1 HIS 61 HB3 0.02 -0.05 0.03 -0.04 3.20 3.16 2wdjR1 HIS 61 HD2 0.02 0.02 -0.09 -0.04 6.97 6.87 2wdjR1 HIS 61 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 2wdjR1 ALA 62 H 0.12 0.05 -0.28 -0.55 8.40 7.74 2wdjR1 ALA 62 HA 0.02 -0.02 0.31 -0.75 4.34 3.89 2wdjR1 ALA 62 HB3 0.09 0.10 -0.09 -0.04 1.41 1.48 2wdjR1 ARG 63 H 0.15 0.35 -0.55 -0.55 8.46 7.85 2wdjR1 ARG 63 HA 0.53 0.07 0.46 -0.75 4.34 4.64 2wdjR1 ARG 63 HB2 0.24 0.12 0.11 -0.04 1.90 2.33 2wdjR1 ARG 63 HB3 0.14 0.09 0.26 -0.04 1.80 2.24 2wdjR1 ARG 63 HG2 0.15 -0.05 -0.12 -0.04 1.67 1.62 2wdjR1 ARG 63 HG3 0.55 0.02 0.02 -0.04 1.67 2.22 2wdjR1 ARG 63 HD2 0.12 0.04 0.02 -0.04 3.22 3.35 2wdjR1 ARG 63 HD3 0.10 -0.06 0.01 -0.04 3.22 3.23 2wdjR1 ARG 64 H 0.04 0.55 0.12 -0.55 8.46 8.62 2wdjR1 ARG 64 HA -0.00 0.06 0.44 -0.75 4.34 4.08 2wdjR1 ARG 64 HB2 -0.01 0.04 0.07 -0.04 1.90 1.96 2wdjR1 ARG 64 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.76 2wdjR1 ARG 64 HG2 0.02 0.00 0.01 -0.04 1.67 1.66 2wdjR1 ARG 64 HG3 0.04 0.03 0.03 -0.04 1.67 1.73 2wdjR1 ARG 64 HD2 0.05 -0.04 -0.06 -0.04 3.22 3.12 2wdjR1 ARG 64 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.18 2wdjR1 LEU 65 H -0.07 0.43 -0.42 -0.55 8.37 7.77 2wdjR1 LEU 65 HA -0.09 0.04 0.50 -0.75 4.35 4.06 2wdjR1 LEU 65 HB2 -0.13 0.11 0.07 -0.04 1.64 1.64 2wdjR1 LEU 65 HB3 -0.07 0.02 -0.10 -0.04 1.64 1.44 2wdjR1 LEU 65 HG -0.11 -0.03 0.01 -0.04 1.64 1.46 2wdjR1 LEU 65 HD13 -0.54 -0.01 -0.12 -0.04 0.93 0.23 2wdjR1 LEU 65 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 2wdjR1 VAL 66 H -0.06 0.53 -0.06 -0.55 8.24 8.09 2wdjR1 VAL 66 HA -0.10 0.02 0.59 -0.75 4.13 3.89 2wdjR1 VAL 66 HB -0.27 0.15 0.15 -0.04 2.12 2.12 2wdjR1 VAL 66 HG13 -0.22 -0.03 -0.02 -0.04 0.97 0.66 2wdjR1 VAL 66 HG23 -0.13 0.03 0.07 -0.04 0.95 0.88 2wdjR1 LEU 67 H -0.07 0.23 -0.43 -0.55 8.37 7.56 2wdjR1 LEU 67 HA -0.07 0.12 0.31 -0.75 4.35 3.96 2wdjR1 LEU 67 HB2 -0.04 0.30 0.13 -0.04 1.64 1.99 2wdjR1 LEU 67 HB3 -0.02 0.03 0.06 -0.04 1.64 1.66 2wdjR1 LEU 67 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 2wdjR1 LEU 67 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 2wdjR1 LEU 67 HD23 0.00 -0.04 -0.06 -0.04 0.89 0.75 2wdjR1 ARG 68 H -0.03 0.17 -0.78 -0.55 8.46 7.27 2wdjR1 ARG 68 HA -0.00 0.06 0.49 -0.75 4.34 4.13 2wdjR1 ARG 68 HB2 -0.00 0.06 0.08 -0.04 1.90 1.99 2wdjR1 ARG 68 HB3 0.01 -0.09 -0.04 -0.04 1.80 1.64 2wdjR1 ARG 68 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.54 2wdjR1 ARG 68 HG3 -0.02 0.34 0.09 -0.04 1.67 2.03 2wdjR1 ARG 68 HD2 -0.02 0.03 0.05 -0.04 3.22 3.25 2wdjR1 ARG 68 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.09 2wdjR1 ASP 69 H -0.00 0.17 -0.11 -0.55 8.40 7.90 2wdjR1 ASP 69 HA 0.11 -0.00 0.39 -0.75 4.63 4.37 2wdjR1 ASP 69 HB2 -0.02 0.08 0.14 -0.04 2.71 2.88 2wdjR1 ASP 69 HB3 0.21 -0.06 -0.05 -0.04 2.70 2.76 2wdjR1 LEU 70 H -0.01 0.49 -0.00 -0.55 8.37 8.29 2wdjR1 LEU 70 HA 0.03 -0.01 0.56 -0.75 4.35 4.18 2wdjR1 LEU 70 HB2 -0.06 0.08 -0.03 -0.04 1.64 1.58 2wdjR1 LEU 70 HB3 -0.03 -0.09 -0.03 -0.04 1.64 1.46 2wdjR1 LEU 70 HG -0.06 0.08 0.04 -0.04 1.64 1.66 2wdjR1 LEU 70 HD13 -0.10 -0.00 -0.10 -0.04 0.93 0.68 2wdjR1 LEU 70 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.70 2wdjR1 GLN 71 H 0.01 0.05 0.07 -0.55 8.47 8.04 2wdjR1 GLN 71 HA -0.01 0.47 0.57 -0.75 4.36 4.64 2wdjR1 GLN 71 HB2 0.01 0.08 0.02 -0.04 2.15 2.21 2wdjR1 GLN 71 HB3 0.00 -0.11 0.01 -0.04 2.02 1.88 2wdjR1 GLN 71 HG2 0.00 -0.08 0.00 -0.04 2.40 2.28 2wdjR1 GLN 71 HG3 -0.00 -0.06 0.08 -0.04 2.39 2.38 2wdjR1 GLN 71 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 2wdjR1 GLN 71 HE22 0.00 -0.10 0.02 -0.04 7.69 7.58 2wdjR1 ASP 72 H -0.01 0.03 -0.09 -0.55 8.40 7.77 2wdjR1 ASP 72 HA -0.01 0.07 0.51 -0.75 4.63 4.45 2wdjR1 ASP 72 HB2 -0.01 0.06 0.08 -0.04 2.71 2.80 2wdjR1 ASP 72 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 2wdjR1 VAL 73 H -0.01 0.17 0.21 -0.55 8.24 8.06 2wdjR1 VAL 73 HA -0.02 0.17 0.33 -0.75 4.13 3.86 2wdjR1 VAL 73 HB -0.00 -0.12 0.18 -0.04 2.12 2.13 2wdjR1 VAL 73 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2wdjR1 VAL 73 HG23 -0.00 0.04 0.11 -0.04 0.95 1.05 2wdjR1 LYS 74 H -0.01 0.09 -0.01 -0.55 8.42 7.93 2wdjR1 LYS 74 HA -0.00 0.07 0.35 -0.75 4.32 3.98 2wdjR1 LYS 74 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.94 2wdjR1 LYS 74 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 2wdjR1 LYS 74 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.44 2wdjR1 LYS 74 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.37 2wdjR1 LYS 74 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 2wdjR1 LYS 74 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.67 2wdjR1 LYS 74 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 2wdjR1 LYS 74 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2wdjR1 LEU 75 H -0.02 0.03 -0.31 -0.55 8.37 7.52 2wdjR1 LEU 75 HA -0.03 0.04 0.27 -0.75 4.35 3.88 2wdjR1 LEU 75 HB2 -0.03 -0.08 0.05 -0.04 1.64 1.54 2wdjR1 LEU 75 HB3 -0.03 0.11 -0.03 -0.04 1.64 1.64 2wdjR1 LEU 75 HG -0.02 -0.01 0.02 -0.04 1.64 1.58 2wdjR1 LEU 75 HD13 -0.04 0.00 -0.19 -0.04 0.93 0.66 2wdjR1 LEU 75 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 2wdjR1 VAL 76 H -0.05 0.43 -0.43 -0.55 8.24 7.65 2wdjR1 VAL 76 HA -0.17 0.01 0.36 -0.75 4.13 3.57 2wdjR1 VAL 76 HB -0.07 0.23 0.21 -0.04 2.12 2.45 2wdjR1 VAL 76 HG13 -0.20 -0.03 -0.15 -0.04 0.97 0.54 2wdjR1 VAL 76 HG23 -0.16 0.00 -0.10 -0.04 0.95 0.65 2wdjR1 ARG 77 H -0.01 0.42 -0.09 -0.55 8.46 8.23 2wdjR1 ARG 77 HA 0.10 -0.02 0.46 -0.75 4.34 4.13 2wdjR1 ARG 77 HB2 0.02 0.15 0.22 -0.04 1.90 2.25 2wdjR1 ARG 77 HB3 0.04 -0.00 0.01 -0.04 1.80 1.81 2wdjR1 ARG 77 HG2 0.07 -0.02 0.04 -0.04 1.67 1.72 2wdjR1 ARG 77 HG3 0.03 0.04 0.03 -0.04 1.67 1.73 2wdjR1 ARG 77 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 2wdjR1 ARG 77 HD3 0.03 -0.03 0.00 -0.04 3.22 3.19 2wdjR1 LYS 78 H 0.00 0.33 -0.04 -0.55 8.42 8.17 2wdjR1 LYS 78 HA 0.02 0.01 0.18 -0.75 4.32 3.78 2wdjR1 LYS 78 HB2 -0.00 -0.08 0.05 -0.04 1.87 1.80 2wdjR1 LYS 78 HB3 -0.01 0.07 0.01 -0.04 1.79 1.82 2wdjR1 LYS 78 HG2 0.01 0.05 -0.11 -0.04 1.46 1.37 2wdjR1 LYS 78 HG3 0.01 -0.03 0.05 -0.04 1.46 1.44 2wdjR1 LYS 78 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 2wdjR1 LYS 78 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.53 2wdjR1 LYS 78 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.90 2wdjR1 LYS 78 HE3 -0.03 0.12 0.06 -0.04 2.99 3.10 2wdjR1 LEU 79 H -0.01 0.11 -1.63 -0.55 8.37 6.29 2wdjR1 LEU 79 HA 0.02 0.04 0.76 -0.75 4.35 4.41 2wdjR1 LEU 79 HB2 -0.08 0.05 0.04 -0.04 1.64 1.61 2wdjR1 LEU 79 HB3 -0.19 0.11 0.31 -0.04 1.64 1.83 2wdjR1 LEU 79 HG -0.05 -0.04 -0.03 -0.04 1.64 1.48 2wdjR1 LEU 79 HD13 -0.26 -0.01 -0.04 -0.04 0.93 0.58 2wdjR1 LEU 79 HD23 0.02 -0.04 -0.16 -0.04 0.89 0.67 2wdjR1 PHE 80 H -0.01 0.60 0.32 -0.55 8.34 8.70 2wdjR1 PHE 80 HA -0.01 0.04 0.46 -0.75 4.62 4.36 2wdjR1 PHE 80 HB2 -0.01 0.03 0.28 -0.04 3.15 3.41 2wdjR1 PHE 80 HB3 -0.01 -0.05 0.09 -0.04 3.06 3.06 2wdjR1 PHE 80 HD2 -0.02 -0.08 0.10 -0.04 7.28 7.24 2wdjR1 PHE 80 HE2 -0.03 -0.09 0.06 -0.04 7.38 7.27 2wdjR1 PHE 80 HZ -0.04 -0.03 -0.58 -0.04 7.32 6.64 2wdjR1 ASP 81 H 0.17 0.20 0.02 -0.55 8.40 8.24 2wdjR1 ASP 81 HA 0.05 0.14 0.80 -0.75 4.63 4.87 2wdjR1 ASP 81 HB2 0.03 -0.02 0.15 -0.04 2.71 2.83 2wdjR1 ASP 81 HB3 0.03 -0.02 0.08 -0.04 2.70 2.74 2wdjR1 GLU 82 H 0.07 0.36 -0.18 -0.55 8.60 8.30 2wdjR1 GLU 82 HA 0.02 -0.06 0.34 -0.75 4.29 3.84 2wdjR1 GLU 82 HB2 0.03 0.27 0.21 -0.04 2.09 2.56 2wdjR1 GLU 82 HB3 0.04 0.19 -0.21 -0.04 1.99 1.97 2wdjR1 GLU 82 HG2 0.02 0.02 -0.22 -0.04 2.34 2.12 2wdjR1 GLU 82 HG3 0.01 -0.09 0.06 -0.04 2.34 2.27 2wdjR1 ILE 83 H 0.08 0.59 0.15 -0.55 8.25 8.51 2wdjR1 ILE 83 HA 0.10 0.06 0.62 -0.75 4.18 4.20 2wdjR1 ILE 83 HB 0.10 -0.03 0.19 -0.04 1.89 2.11 2wdjR1 ILE 83 HG12 0.05 0.53 0.41 -0.04 1.49 2.44 2wdjR1 ILE 83 HG13 0.05 -0.09 0.07 -0.04 1.21 1.20 2wdjR1 ILE 83 HG23 0.23 -0.02 -0.05 -0.04 0.93 1.04 2wdjR1 ILE 83 HD13 0.07 -0.03 -0.00 -0.04 0.88 0.88 2wdjR1 ALA 84 H 0.14 0.50 0.08 -0.55 8.40 8.58 2wdjR1 ALA 84 HA 0.25 -0.00 0.35 -0.75 4.34 4.18 2wdjR1 ALA 84 HB3 0.14 0.06 -0.02 -0.04 1.41 1.56 2wdjR1 PRO 85 HA 0.02 0.02 0.40 -0.51 4.44 4.37 2wdjR1 PRO 85 HB2 -0.01 0.10 -0.02 -0.04 2.28 2.32 2wdjR1 PRO 85 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.00 2wdjR1 PRO 85 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 2wdjR1 PRO 85 HG3 0.02 0.07 0.11 -0.04 2.03 2.18 2wdjR1 PRO 85 HD2 0.06 -0.01 -0.57 -0.04 3.68 3.12 2wdjR1 PRO 85 HD3 0.09 0.59 0.29 -0.04 3.65 4.57 2wdjR1 ARG 86 H -0.06 0.38 -0.41 -0.55 8.46 7.82 2wdjR1 ARG 86 HA -0.16 -0.04 0.36 -0.75 4.34 3.75 2wdjR1 ARG 86 HB2 -0.70 0.16 0.05 -0.04 1.90 1.37 2wdjR1 ARG 86 HB3 -0.35 -0.10 0.16 -0.04 1.80 1.46 2wdjR1 ARG 86 HG2 -0.10 -0.14 0.09 -0.04 1.67 1.48 2wdjR1 ARG 86 HG3 -0.08 0.39 0.24 -0.04 1.67 2.18 2wdjR1 ARG 86 HD2 -0.09 -0.12 0.06 -0.04 3.22 3.03 2wdjR1 ARG 86 HD3 -0.04 0.02 0.05 -0.04 3.22 3.20 2wdjR1 TYR 87 H 0.04 0.59 -0.59 -0.55 8.29 7.79 2wdjR1 TYR 87 HA 0.02 0.11 0.88 -0.75 4.56 4.81 2wdjR1 TYR 87 HB2 0.22 0.13 0.01 -0.04 3.06 3.39 2wdjR1 TYR 87 HB3 0.17 -0.12 0.10 -0.04 2.98 3.09 2wdjR1 TYR 87 HD2 0.05 0.03 0.00 -0.04 7.15 7.20 2wdjR1 TYR 87 HE2 0.06 0.13 -0.01 -0.04 6.85 6.99 2wdjR1 ARG 88 H 0.05 0.56 0.01 -0.55 8.46 8.53 2wdjR1 ARG 88 HA 0.06 0.03 0.35 -0.75 4.34 4.03 2wdjR1 ARG 88 HB2 0.01 0.06 0.22 -0.04 1.90 2.15 2wdjR1 ARG 88 HB3 0.00 -0.06 0.12 -0.04 1.80 1.83 2wdjR1 ARG 88 HG2 0.00 -0.00 -0.00 -0.04 1.67 1.63 2wdjR1 ARG 88 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.62 2wdjR1 ARG 88 HD2 0.00 0.01 -0.25 -0.04 3.22 2.94 2wdjR1 ARG 88 HD3 -0.00 -0.05 -0.08 -0.04 3.22 3.05 2wdjR1 ASP 89 H 0.02 0.07 -0.34 -0.55 8.40 7.60 2wdjR1 ASP 89 HA 0.02 0.19 0.78 -0.75 4.63 4.86 2wdjR1 ASP 89 HB2 -0.00 0.01 -0.00 -0.04 2.71 2.67 2wdjR1 ASP 89 HB3 0.00 -0.04 0.14 -0.04 2.70 2.76 2wdjR1 ARG 90 H 0.06 0.83 -0.15 -0.55 8.46 8.65 2wdjR1 ARG 90 HA -0.03 0.07 0.76 -0.75 4.34 4.39 2wdjR1 ARG 90 HB2 0.02 -0.04 0.05 -0.04 1.90 1.89 2wdjR1 ARG 90 HB3 -0.14 0.04 0.06 -0.04 1.80 1.72 2wdjR1 ARG 90 HG2 -0.25 -0.00 -0.14 -0.04 1.67 1.24 2wdjR1 ARG 90 HG3 -0.08 -0.08 0.00 -0.04 1.67 1.47 2wdjR1 ARG 90 HD2 -0.32 -0.05 -0.10 -0.04 3.22 2.72 2wdjR1 ARG 90 HD3 -0.20 0.13 -0.07 -0.04 3.22 3.04 2wdjR1 GLN 91 H -0.06 0.15 0.04 -0.55 8.47 8.05 2wdjR1 GLN 91 HA 0.07 0.23 0.98 -0.75 4.36 4.89 2wdjR1 GLN 91 HB2 0.02 0.05 -0.03 -0.04 2.15 2.15 2wdjR1 GLN 91 HB3 0.01 -0.03 0.21 -0.04 2.02 2.16 2wdjR1 GLN 91 HG2 0.08 -0.02 -0.07 -0.04 2.40 2.34 2wdjR1 GLN 91 HG3 0.08 0.03 0.01 -0.04 2.39 2.47 2wdjR1 GLN 91 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 2wdjR1 GLN 91 HE22 0.05 0.03 -0.01 -0.04 7.69 7.71 2wdjR1 GLY 92 H -0.11 0.23 -0.14 -0.55 8.43 7.86 2wdjR1 GLY 92 HA2 0.33 -0.03 0.27 -0.51 4.01 4.07 2wdjR1 GLY 92 HA3 0.03 0.19 0.80 -0.51 4.01 4.52 2wdjR1 GLY 93 H 0.06 0.09 0.12 -0.55 8.43 8.16 2wdjR1 GLY 93 HA2 0.04 -0.02 0.40 -0.51 4.01 3.91 2wdjR1 GLY 93 HA3 -0.04 0.08 0.35 -0.51 4.01 3.89 2wdjR1 TYR 94 H 0.40 0.01 -0.06 -0.55 8.29 8.09 2wdjR1 TYR 94 HA -0.19 0.25 0.61 -0.75 4.56 4.47 2wdjR1 TYR 94 HB2 -0.27 -0.08 -0.04 -0.04 3.06 2.64 2wdjR1 TYR 94 HB3 -0.85 0.11 0.09 -0.04 2.98 2.28 2wdjR1 TYR 94 HD2 -0.38 -0.04 -0.10 -0.04 7.15 6.59 2wdjR1 TYR 94 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 2wdjR1 THR 95 H 0.06 0.02 -0.16 -0.55 8.28 7.66 2wdjR1 THR 95 HA 0.03 0.31 1.09 -0.75 4.39 5.07 2wdjR1 THR 95 HB 0.02 0.02 -0.10 -0.04 4.32 4.22 2wdjR1 THR 95 HG23 0.04 -0.05 -0.02 -0.04 1.22 1.15 2wdjR1 ARG 96 H 0.03 0.68 0.32 -0.55 8.46 8.93 2wdjR1 ARG 96 HA 0.02 0.15 0.87 -0.75 4.34 4.62 2wdjR1 ARG 96 HB2 0.03 0.03 -0.16 -0.04 1.90 1.76 2wdjR1 ARG 96 HB3 0.03 -0.01 -0.07 -0.04 1.80 1.70 2wdjR1 ARG 96 HG2 0.01 -0.04 -0.15 -0.04 1.67 1.45 2wdjR1 ARG 96 HG3 0.01 0.02 0.00 -0.04 1.67 1.67 2wdjR1 ARG 96 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.05 2wdjR1 ARG 96 HD3 0.01 0.00 -0.07 -0.04 3.22 3.13 2wdjR1 VAL 97 H 0.01 0.20 0.10 -0.55 8.24 8.00 2wdjR1 VAL 97 HA 0.01 0.44 1.09 -0.75 4.13 4.91 2wdjR1 VAL 97 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 2wdjR1 VAL 97 HG13 0.00 -0.02 -0.31 -0.04 0.97 0.60 2wdjR1 VAL 97 HG23 0.01 -0.02 -0.36 -0.04 0.95 0.54 2wdjR1 LEU 98 H 0.01 0.61 0.24 -0.55 8.37 8.69 2wdjR1 LEU 98 HA 0.01 0.13 0.92 -0.75 4.35 4.66 2wdjR1 LEU 98 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 2wdjR1 LEU 98 HB3 0.01 0.06 0.01 -0.04 1.64 1.67 2wdjR1 LEU 98 HG 0.01 -0.00 -0.11 -0.04 1.64 1.50 2wdjR1 LEU 98 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2wdjR1 LEU 98 HD23 0.01 0.02 -0.20 -0.04 0.89 0.67 2wdjR1 LYS 99 H 0.00 0.16 0.18 -0.55 8.42 8.21 2wdjR1 LYS 99 HA 0.00 0.00 0.66 -0.75 4.32 4.23 2wdjR1 LYS 99 HB2 0.00 -0.00 0.14 -0.04 1.87 1.97 2wdjR1 LYS 99 HB3 0.00 0.08 0.10 -0.04 1.79 1.93 2wdjR1 LYS 99 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 2wdjR1 LYS 99 HG3 0.00 0.01 0.14 -0.04 1.46 1.57 2wdjR1 LYS 99 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2wdjR1 LYS 99 HD3 0.00 -0.00 0.02 -0.04 1.68 1.65 2wdjR1 LYS 99 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 2wdjR1 LYS 99 HE3 0.00 0.01 0.06 -0.04 2.99 3.01 2wdjR1 LEU 100 H 0.00 0.27 0.29 -0.55 8.37 8.38 2wdjR1 LEU 100 HA 0.00 0.06 0.57 -0.75 4.35 4.22 2wdjR1 LEU 100 HB2 0.00 -0.04 -0.12 -0.04 1.64 1.44 2wdjR1 LEU 100 HB3 0.00 0.31 0.02 -0.04 1.64 1.92 2wdjR1 LEU 100 HG -0.00 0.00 -0.07 -0.04 1.64 1.53 2wdjR1 LEU 100 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2wdjR1 LEU 100 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.69 2wdjR1 ALA 101 H 0.00 0.09 0.17 -0.55 8.40 8.12 2wdjR1 ALA 101 HA 0.00 0.11 0.65 -0.75 4.34 4.35 2wdjR1 ALA 101 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2wdjR1 GLU 102 H -0.00 0.07 0.08 -0.55 8.60 8.20 2wdjR1 GLU 102 HA -0.00 -0.07 0.41 -0.75 4.29 3.88 2wdjR1 GLU 102 HB2 -0.00 0.06 -0.43 -0.04 2.09 1.68 2wdjR1 GLU 102 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 2wdjR1 GLU 102 HG2 -0.00 0.00 0.03 -0.04 2.34 2.34 2wdjR1 GLU 102 HG3 -0.00 -0.05 -0.02 -0.04 2.34 2.24 2wdjR1 ARG 103 H -0.00 0.05 0.05 -0.55 8.46 8.01 2wdjR1 ARG 103 HA -0.00 0.17 0.61 -0.75 4.34 4.36 2wdjR1 ARG 103 HB2 -0.00 -0.05 -0.30 -0.04 1.90 1.50 2wdjR1 ARG 103 HB3 -0.00 0.01 -0.25 -0.04 1.80 1.52 2wdjR1 ARG 103 HG2 -0.00 -0.08 0.05 -0.04 1.67 1.59 2wdjR1 ARG 103 HG3 -0.00 0.00 -0.09 -0.04 1.67 1.54 2wdjR1 ARG 103 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 2wdjR1 ARG 103 HD3 -0.00 -0.02 -0.11 -0.04 3.22 3.04 2wdjR1 ARG 104 H -0.00 0.51 0.16 -0.55 8.46 8.58 2wdjR1 ARG 104 HA -0.00 0.07 0.36 -0.75 4.34 4.01 2wdjR1 ARG 104 HB2 -0.00 0.20 0.16 -0.04 1.90 2.22 2wdjR1 ARG 104 HB3 -0.00 -0.19 0.03 -0.04 1.80 1.60 2wdjR1 ARG 104 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.48 2wdjR1 ARG 104 HG3 -0.00 0.03 -0.03 -0.04 1.67 1.62 2wdjR1 ARG 104 HD2 -0.00 0.04 -0.05 -0.04 3.22 3.17 2wdjR1 ARG 104 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 2wdjR1 ARG 105 H -0.00 0.20 0.16 -0.55 8.46 8.26 2wdjR1 ARG 105 HA -0.00 0.02 0.57 -0.75 4.34 4.17 2wdjR1 ARG 105 HB2 -0.00 0.01 0.25 -0.04 1.90 2.12 2wdjR1 ARG 105 HB3 -0.00 0.02 0.12 -0.04 1.80 1.90 2wdjR1 ARG 105 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.66 2wdjR1 ARG 105 HG3 -0.00 0.07 0.08 -0.04 1.67 1.78 2wdjR1 ARG 105 HD2 -0.00 0.01 0.05 -0.04 3.22 3.24 2wdjR1 ARG 105 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.21 2wdjR1 GLY 106 H -0.00 -0.16 0.34 -0.55 8.43 8.06 2wdjR1 GLY 106 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 2wdjR1 GLY 106 HA3 -0.00 0.19 0.64 -0.51 4.01 4.33 2wdjR1 ASP 107 H -0.00 -0.38 0.33 -0.55 8.40 7.80 2wdjR1 ASP 107 HA -0.00 0.08 0.30 -0.75 4.63 4.25 2wdjR1 ASP 107 HB2 -0.00 -0.00 0.12 -0.04 2.71 2.78 2wdjR1 ASP 107 HB3 -0.00 0.35 0.34 -0.04 2.70 3.35 2wdjR1 GLY 108 H -0.00 -0.17 0.29 -0.55 8.43 8.00 2wdjR1 GLY 108 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 2wdjR1 GLY 108 HA3 -0.00 0.06 0.40 -0.51 4.01 3.96 2wdjR1 ALA 109 H -0.00 0.13 -0.02 -0.55 8.40 7.96 2wdjR1 ALA 109 HA -0.00 0.30 0.96 -0.75 4.34 4.84 2wdjR1 ALA 109 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.32 2wdjR1 PRO 110 HA -0.00 0.02 0.47 -0.51 4.44 4.42 2wdjR1 PRO 110 HB2 -0.00 0.09 0.04 -0.04 2.28 2.36 2wdjR1 PRO 110 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 2wdjR1 PRO 110 HG2 -0.00 -0.11 0.21 -0.04 2.03 2.08 2wdjR1 PRO 110 HG3 -0.00 0.07 0.12 -0.04 2.03 2.18 2wdjR1 PRO 110 HD2 -0.00 0.10 0.30 -0.04 3.68 4.04 2wdjR1 PRO 110 HD3 -0.00 0.23 0.16 -0.04 3.65 3.99 2wdjR1 LEU 111 H -0.00 0.21 0.18 -0.55 8.37 8.21 2wdjR1 LEU 111 HA -0.00 0.10 1.03 -0.75 4.35 4.72 2wdjR1 LEU 111 HB2 -0.00 0.04 0.06 -0.04 1.64 1.70 2wdjR1 LEU 111 HB3 -0.00 0.08 0.15 -0.04 1.64 1.83 2wdjR1 LEU 111 HG -0.00 0.02 -0.05 -0.04 1.64 1.57 2wdjR1 LEU 111 HD13 -0.00 -0.00 -0.29 -0.04 0.93 0.59 2wdjR1 LEU 111 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 2wdjR1 ALA 112 H -0.00 0.69 0.30 -0.55 8.40 8.84 2wdjR1 ALA 112 HA 0.00 -0.01 0.75 -0.75 4.34 4.32 2wdjR1 ALA 112 HB3 0.00 0.01 -0.28 -0.04 1.41 1.10 2wdjR1 LEU 113 H 0.00 0.86 0.31 -0.55 8.37 9.00 2wdjR1 LEU 113 HA 0.00 0.21 1.04 -0.75 4.35 4.86 2wdjR1 LEU 113 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 2wdjR1 LEU 113 HB3 0.01 -0.04 0.17 -0.04 1.64 1.73 2wdjR1 LEU 113 HG 0.01 -0.00 -0.33 -0.04 1.64 1.28 2wdjR1 LEU 113 HD13 0.01 0.07 -0.02 -0.04 0.93 0.94 2wdjR1 LEU 113 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2wdjR1 VAL 114 H 0.01 0.73 0.39 -0.55 8.24 8.82 2wdjR1 VAL 114 HA 0.01 0.34 1.18 -0.75 4.13 4.91 2wdjR1 VAL 114 HB 0.01 -0.03 0.06 -0.04 2.12 2.13 2wdjR1 VAL 114 HG13 0.02 0.01 -0.17 -0.04 0.97 0.80 2wdjR1 VAL 114 HG23 0.00 -0.03 -0.26 -0.04 0.95 0.62 2wdjR1 GLU 115 H 0.03 0.51 0.34 -0.55 8.60 8.93 2wdjR1 GLU 115 HA 0.04 0.34 0.94 -0.75 4.29 4.86 2wdjR1 GLU 115 HB2 0.04 0.07 0.09 -0.04 2.09 2.25 2wdjR1 GLU 115 HB3 0.03 -0.06 -0.21 -0.04 1.99 1.71 2wdjR1 GLU 115 HG2 0.03 -0.08 -0.15 -0.04 2.34 2.09 2wdjR1 GLU 115 HG3 0.05 0.06 -0.56 -0.04 2.34 1.84 2wdjR1 LEU 116 H 0.07 0.30 0.18 -0.55 8.37 8.37 2wdjR1 LEU 116 HA 0.07 0.13 0.95 -0.75 4.35 4.74 2wdjR1 LEU 116 HB2 0.13 -0.04 0.20 -0.04 1.64 1.89 2wdjR1 LEU 116 HB3 0.25 0.13 0.07 -0.04 1.64 2.05 2wdjR1 LEU 116 HG 0.07 0.17 0.08 -0.04 1.64 1.92 2wdjR1 LEU 116 HD13 0.12 -0.01 0.02 -0.04 0.93 1.02 2wdjR1 LEU 116 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 2wdjR1 VAL 117 H 0.08 0.31 0.05 -0.55 8.24 8.13 2wdjR1 VAL 117 HA 0.08 -0.07 0.26 -0.75 4.13 3.65 2wdjR1 VAL 117 HB 0.08 0.01 -0.02 -0.04 2.12 2.16 2wdjR1 VAL 117 HG13 0.07 0.01 -0.16 -0.04 0.97 0.85 2wdjR1 VAL 117 HG23 0.03 -0.02 -0.34 -0.04 0.95 0.57 2wdjR1 GLU 118 H 0.07 0.30 0.06 -0.55 8.60 8.49 2wdjR1 GLU 118 HA 0.04 0.13 0.23 -0.75 4.29 3.93 2wdjR1 GLU 118 HB2 0.10 0.31 -0.40 -0.04 2.09 2.06 2wdjR1 GLU 118 HB3 0.03 -0.06 -0.03 -0.04 1.99 1.90 2wdjR1 GLU 118 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 2wdjR1 GLU 118 HG3 -0.05 -0.08 0.07 -0.04 2.34 2.24