============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 3 0.840 40.283 60.395 -97.843 -99.200 -91.000 PHE 19 1.000 36.727 50.616 -85.857 -99.200 -91.000 HIS 40 0.900 54.391 72.288 -89.237 -99.200 -91.000 TYR 50 0.840 33.704 75.735 -87.088 -99.200 -91.000 TYR 64 0.840 28.943 55.390 -89.440 -99.200 -91.000 PHE 71 1.000 26.794 63.606 -90.411 -99.200 -91.000 TYR 74 0.840 21.852 59.420 -94.036 -99.200 -91.000 TYR 75 0.840 21.041 68.336 -87.525 -99.200 -91.000 TYR 102 0.840 33.055 47.015 -90.933 -99.200 -91.000 PHE 106 1.000 27.881 38.797 -95.345 -99.200 -91.000 HIS 119 0.900 32.036 46.785-107.955 -99.200 -91.000 TYR 134 0.840 17.501 49.195 -99.700 -99.200 -91.000 TRP 169 1.040 21.979 46.183 -85.097 -99.200 -91.000 TRP6 169 1.020 23.911 47.014 -84.019 -99.200 -91.000 PHE 181 1.000 19.010 46.180 -89.176 -99.200 -91.000 HIS 197 0.900 27.204 66.572 -76.619 -99.200 -91.000 TYR 203 0.840 25.419 69.357 -89.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df3D1 ALA 1 HA 0.04 -0.01 0.15 -0.75 4.34 3.76 3df3D1 ALA 1 HB3 0.04 -0.03 0.02 -0.04 1.41 1.39 3df3D1 ARG 2 H 0.06 0.09 -0.04 -0.55 8.46 8.01 3df3D1 ARG 2 HA 0.09 0.26 0.65 -0.75 4.34 4.59 3df3D1 ARG 2 HB2 0.07 -0.04 0.08 -0.04 1.90 1.97 3df3D1 ARG 2 HB3 0.08 -0.01 0.22 -0.04 1.80 2.05 3df3D1 ARG 2 HG2 0.06 0.03 -0.55 -0.04 1.67 1.16 3df3D1 ARG 2 HG3 0.07 -0.05 -0.06 -0.04 1.67 1.59 3df3D1 ARG 2 HD2 0.07 -0.06 0.01 -0.04 3.22 3.21 3df3D1 ARG 2 HD3 0.07 0.25 0.17 -0.04 3.22 3.67 3df3D1 TYR 3 H 0.13 0.17 -0.04 -0.55 8.29 7.99 3df3D1 TYR 3 HA 0.02 0.04 0.36 -0.75 4.56 4.22 3df3D1 TYR 3 HB2 0.02 0.06 -0.11 -0.04 3.06 2.98 3df3D1 TYR 3 HB3 0.02 0.21 0.16 -0.04 2.98 3.32 3df3D1 TYR 3 HD2 0.01 0.04 -0.03 -0.04 7.15 7.13 3df3D1 TYR 3 HE2 0.00 -0.01 -0.56 -0.04 6.85 6.25 3df3D1 LEU 4 H 0.12 0.87 0.07 -0.55 8.37 8.88 3df3D1 LEU 4 HA 0.02 0.03 0.34 -0.75 4.35 3.99 3df3D1 LEU 4 HB2 -0.04 0.02 0.21 -0.04 1.64 1.79 3df3D1 LEU 4 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 3df3D1 LEU 4 HG -0.08 0.33 -0.52 -0.04 1.64 1.32 3df3D1 LEU 4 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 3df3D1 LEU 4 HD23 0.02 -0.02 -0.35 -0.04 0.89 0.49 3df3D1 GLY 5 H -0.27 0.01 -0.33 -0.55 8.43 7.29 3df3D1 GLY 5 HA2 -0.22 0.23 0.86 -0.51 4.01 4.37 3df3D1 GLY 5 HA3 -0.76 0.06 0.23 -0.51 4.01 3.03 3df3D1 PRO 6 HA 0.08 0.08 0.53 -0.51 4.44 4.62 3df3D1 PRO 6 HB2 0.07 -0.10 0.17 -0.04 2.28 2.38 3df3D1 PRO 6 HB3 0.03 0.11 0.14 -0.04 2.02 2.26 3df3D1 PRO 6 HG2 0.15 -0.02 0.17 -0.04 2.03 2.28 3df3D1 PRO 6 HG3 0.04 0.10 0.12 -0.04 2.03 2.25 3df3D1 PRO 6 HD2 -0.14 0.14 0.17 -0.04 3.68 3.81 3df3D1 PRO 6 HD3 -0.05 0.18 0.18 -0.04 3.65 3.92 3df3D1 LYS 7 H 0.15 0.35 0.32 -0.55 8.42 8.68 3df3D1 LYS 7 HA 0.05 0.07 0.31 -0.75 4.32 3.99 3df3D1 LYS 7 HB2 0.06 0.01 0.12 -0.04 1.87 2.01 3df3D1 LYS 7 HB3 0.01 -0.07 -0.03 -0.04 1.79 1.66 3df3D1 LYS 7 HG2 0.02 0.00 0.11 -0.04 1.46 1.55 3df3D1 LYS 7 HG3 0.14 0.02 0.10 -0.04 1.46 1.68 3df3D1 LYS 7 HD2 0.05 0.04 0.07 -0.04 1.69 1.82 3df3D1 LYS 7 HD3 0.07 -0.02 0.09 -0.04 1.68 1.78 3df3D1 LYS 7 HE2 0.11 -0.02 0.23 -0.04 2.99 3.26 3df3D1 LYS 7 HE3 0.06 -0.02 0.06 -0.04 2.99 3.05 3df3D1 LEU 8 H 0.05 0.08 -0.39 -0.55 8.37 7.56 3df3D1 LEU 8 HA -0.01 -0.00 0.37 -0.75 4.35 3.95 3df3D1 LEU 8 HB2 0.02 -0.02 0.04 -0.04 1.64 1.65 3df3D1 LEU 8 HB3 0.01 0.08 -0.11 -0.04 1.64 1.58 3df3D1 LEU 8 HG 0.01 0.09 -0.02 -0.04 1.64 1.68 3df3D1 LEU 8 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 3df3D1 LEU 8 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 3df3D1 LYS 9 H 0.05 0.29 -0.10 -0.55 8.42 8.11 3df3D1 LYS 9 HA 0.02 0.08 0.36 -0.75 4.32 4.03 3df3D1 LYS 9 HB2 0.07 -0.03 0.17 -0.04 1.87 2.04 3df3D1 LYS 9 HB3 0.13 0.09 0.11 -0.04 1.79 2.08 3df3D1 LYS 9 HG2 0.04 -0.03 -0.20 -0.04 1.46 1.23 3df3D1 LYS 9 HG3 0.04 0.12 0.12 -0.04 1.46 1.69 3df3D1 LYS 9 HD2 0.16 -0.01 -0.01 -0.04 1.69 1.79 3df3D1 LYS 9 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.69 3df3D1 LYS 9 HE2 0.04 0.03 0.06 -0.04 2.99 3.08 3df3D1 LYS 9 HE3 0.06 -0.02 0.06 -0.04 2.99 3.06 3df3D1 LEU 10 H -0.05 0.24 -0.39 -0.55 8.37 7.63 3df3D1 LEU 10 HA -0.07 0.02 0.41 -0.75 4.35 3.96 3df3D1 LEU 10 HB2 -0.13 0.02 0.19 -0.04 1.64 1.68 3df3D1 LEU 10 HB3 -0.15 0.00 0.03 -0.04 1.64 1.48 3df3D1 LEU 10 HG -0.34 0.04 0.03 -0.04 1.64 1.32 3df3D1 LEU 10 HD13 -0.48 0.00 0.02 -0.04 0.93 0.43 3df3D1 LEU 10 HD23 -0.36 -0.02 -0.06 -0.04 0.89 0.41 3df3D1 SER 11 H -0.07 0.25 0.09 -0.55 8.46 8.18 3df3D1 SER 11 HA -0.07 0.05 0.48 -0.75 4.49 4.20 3df3D1 SER 11 HB2 -0.05 0.12 0.19 -0.04 3.95 4.17 3df3D1 SER 11 HB3 -0.07 -0.02 0.03 -0.04 3.93 3.82 3df3D1 ARG 12 H -0.03 0.48 -0.39 -0.55 8.46 7.96 3df3D1 ARG 12 HA -0.03 -0.20 0.43 -0.75 4.34 3.79 3df3D1 ARG 12 HB2 -0.01 0.23 0.15 -0.04 1.90 2.24 3df3D1 ARG 12 HB3 -0.01 -0.07 -0.11 -0.04 1.80 1.57 3df3D1 ARG 12 HG2 -0.02 -0.24 -0.09 -0.04 1.67 1.28 3df3D1 ARG 12 HG3 -0.01 0.06 -0.17 -0.04 1.67 1.51 3df3D1 ARG 12 HD2 -0.01 0.07 -0.21 -0.04 3.22 3.03 3df3D1 ARG 12 HD3 -0.01 -0.05 -0.52 -0.04 3.22 2.60 3df3D1 ARG 13 H -0.02 0.60 0.15 -0.55 8.46 8.63 3df3D1 ARG 13 HA -0.01 -0.07 0.44 -0.75 4.34 3.95 3df3D1 ARG 13 HB2 -0.01 -0.01 0.16 -0.04 1.90 2.00 3df3D1 ARG 13 HB3 -0.03 0.04 0.30 -0.04 1.80 2.06 3df3D1 ARG 13 HG2 -0.02 -0.07 -0.02 -0.04 1.67 1.53 3df3D1 ARG 13 HG3 -0.03 0.04 -0.25 -0.04 1.67 1.39 3df3D1 ARG 13 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3df3D1 ARG 13 HD3 -0.01 0.05 0.04 -0.04 3.22 3.26 3df3D1 GLU 14 H -0.04 0.42 0.03 -0.55 8.60 8.46 3df3D1 GLU 14 HA -0.04 -0.02 0.35 -0.75 4.29 3.83 3df3D1 GLU 14 HB2 -0.05 -0.07 0.06 -0.04 2.09 1.99 3df3D1 GLU 14 HB3 -0.04 -0.03 -0.03 -0.04 1.99 1.84 3df3D1 GLU 14 HG2 -0.06 0.16 -0.06 -0.04 2.34 2.34 3df3D1 GLU 14 HG3 -0.06 -0.04 -0.07 -0.04 2.34 2.13 3df3D1 GLY 15 H -0.04 0.37 -0.03 -0.55 8.43 8.18 3df3D1 GLY 15 HA2 -0.03 -0.00 0.31 -0.51 4.01 3.77 3df3D1 GLY 15 HA3 -0.03 0.19 0.96 -0.51 4.01 4.63 3df3D1 THR 16 H -0.06 0.39 0.29 -0.55 8.28 8.34 3df3D1 THR 16 HA -0.08 0.10 0.49 -0.75 4.39 4.15 3df3D1 THR 16 HB -0.07 -0.06 -0.22 -0.04 4.32 3.93 3df3D1 THR 16 HG23 -0.12 0.01 -0.10 -0.04 1.22 0.97 3df3D1 ASP 17 H -0.18 0.24 0.08 -0.55 8.40 7.99 3df3D1 ASP 17 HA -0.18 -0.00 0.55 -0.75 4.63 4.25 3df3D1 ASP 17 HB2 -0.17 0.05 0.09 -0.04 2.71 2.64 3df3D1 ASP 17 HB3 -0.39 0.11 0.21 -0.04 2.70 2.58 3df3D1 LEU 18 H -0.17 0.24 0.28 -0.55 8.37 8.17 3df3D1 LEU 18 HA -0.17 0.19 0.30 -0.75 4.35 3.91 3df3D1 LEU 18 HB2 -0.09 -0.09 0.18 -0.04 1.64 1.60 3df3D1 LEU 18 HB3 -0.05 0.04 0.18 -0.04 1.64 1.77 3df3D1 LEU 18 HG -0.04 0.07 -0.04 -0.04 1.64 1.59 3df3D1 LEU 18 HD13 -0.08 0.08 -0.15 -0.04 0.93 0.74 3df3D1 LEU 18 HD23 -0.08 -0.00 -0.12 -0.04 0.89 0.64 3df3D1 PHE 19 H -0.45 0.11 -1.03 -0.55 8.34 6.41 3df3D1 PHE 19 HA 0.00 0.06 0.17 -0.75 4.62 4.10 3df3D1 PHE 19 HB2 -0.12 0.20 -0.00 -0.04 3.15 3.19 3df3D1 PHE 19 HB3 0.02 0.01 0.15 -0.04 3.06 3.19 3df3D1 PHE 19 HD2 -0.02 0.01 -0.13 -0.04 7.28 7.11 3df3D1 PHE 19 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 3df3D1 PHE 19 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 3df3D1 LEU 20 H -0.01 -0.01 -1.00 -0.55 8.37 6.80 3df3D1 LEU 20 HA 0.00 0.05 0.37 -0.75 4.35 4.01 3df3D1 LEU 20 HB2 -0.02 -0.06 -0.11 -0.04 1.64 1.41 3df3D1 LEU 20 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.64 3df3D1 LEU 20 HG -0.06 -0.13 0.01 -0.04 1.64 1.42 3df3D1 LEU 20 HD13 -0.10 0.10 0.12 -0.04 0.93 1.01 3df3D1 LEU 20 HD23 -0.04 0.08 0.07 -0.04 0.89 0.96 3df3D1 LYS 21 H 0.03 0.01 -0.79 -0.55 8.42 7.12 3df3D1 LYS 21 HA 0.04 0.15 0.78 -0.75 4.32 4.54 3df3D1 LYS 21 HB2 0.01 -0.08 -0.02 -0.04 1.87 1.74 3df3D1 LYS 21 HB3 0.02 0.11 0.20 -0.04 1.79 2.08 3df3D1 LYS 21 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 3df3D1 LYS 21 HG3 0.03 0.04 0.05 -0.04 1.46 1.53 3df3D1 LYS 21 HD2 0.02 0.07 -0.96 -0.04 1.69 0.77 3df3D1 LYS 21 HD3 0.02 -0.10 -0.23 -0.04 1.68 1.33 3df3D1 LYS 21 HE2 0.04 -0.16 -0.01 -0.04 2.99 2.83 3df3D1 LYS 21 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 3df3D1 SER 22 H 0.11 0.41 -0.17 -0.55 8.46 8.27 3df3D1 SER 22 HA 0.16 0.01 0.24 -0.75 4.49 4.15 3df3D1 SER 22 HB2 0.19 -0.10 -0.23 -0.04 3.95 3.76 3df3D1 SER 22 HB3 0.17 0.11 0.06 -0.04 3.93 4.22 3df3D1 GLY 23 H 0.06 -0.15 -1.07 -0.55 8.43 6.73 3df3D1 GLY 23 HA2 0.04 -0.05 0.34 -0.51 4.01 3.83 3df3D1 GLY 23 HA3 0.03 -0.06 0.26 -0.51 4.01 3.73 3df3D1 VAL 24 H 0.03 0.07 0.27 -0.55 8.24 8.06 3df3D1 VAL 24 HA 0.03 0.13 0.35 -0.75 4.13 3.88 3df3D1 VAL 24 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 3df3D1 VAL 24 HG13 0.01 0.02 0.13 -0.04 0.97 1.09 3df3D1 VAL 24 HG23 0.01 -0.06 0.08 -0.04 0.95 0.93 3df3D1 ARG 25 H 0.01 -0.11 -0.33 -0.55 8.46 7.48 3df3D1 ARG 25 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 3df3D1 ARG 25 HB2 0.01 -0.03 0.07 -0.04 1.90 1.90 3df3D1 ARG 25 HB3 0.01 -0.05 0.07 -0.04 1.80 1.78 3df3D1 ARG 25 HG2 0.01 -0.06 -0.04 -0.04 1.67 1.54 3df3D1 ARG 25 HG3 0.01 0.06 -0.07 -0.04 1.67 1.63 3df3D1 ARG 25 HD2 0.01 -0.06 -0.11 -0.04 3.22 3.02 3df3D1 ARG 25 HD3 0.01 0.02 -0.61 -0.04 3.22 2.59 3df3D1 ALA 26 H 0.01 0.02 0.13 -0.55 8.40 8.00 3df3D1 ALA 26 HA 0.00 -0.05 0.37 -0.75 4.34 3.90 3df3D1 ALA 26 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 3df3D1 ILE 27 H 0.01 0.23 0.35 -0.55 8.25 8.29 3df3D1 ILE 27 HA 0.00 -0.12 0.34 -0.75 4.18 3.65 3df3D1 ILE 27 HB 0.01 0.15 -0.09 -0.04 1.89 1.92 3df3D1 ILE 27 HG12 0.04 -0.10 -0.25 -0.04 1.49 1.14 3df3D1 ILE 27 HG13 0.03 0.42 -0.41 -0.04 1.21 1.20 3df3D1 ILE 27 HG23 0.01 -0.07 -0.07 -0.04 0.93 0.76 3df3D1 ILE 27 HD13 0.05 -0.06 -0.05 -0.04 0.88 0.78 3df3D1 ASP 28 H -0.02 -0.05 0.01 -0.55 8.40 7.79 3df3D1 ASP 28 HA -0.04 -0.14 0.27 -0.75 4.63 3.97 3df3D1 ASP 28 HB2 -0.06 -0.15 0.04 -0.04 2.71 2.50 3df3D1 ASP 28 HB3 -0.05 0.08 -0.42 -0.04 2.70 2.27 3df3D1 THR 29 H -0.02 -0.02 0.01 -0.55 8.28 7.69 3df3D1 THR 29 HA -0.01 -0.09 0.31 -0.75 4.39 3.84 3df3D1 THR 29 HB -0.01 0.34 -0.06 -0.04 4.32 4.55 3df3D1 THR 29 HG23 -0.01 -0.05 0.09 -0.04 1.22 1.21 3df3D1 LYS 30 H -0.01 0.12 0.13 -0.55 8.42 8.12 3df3D1 LYS 30 HA -0.00 0.02 0.32 -0.75 4.32 3.90 3df3D1 LYS 30 HB2 -0.00 0.33 -0.12 -0.04 1.87 2.04 3df3D1 LYS 30 HB3 -0.00 -0.03 0.21 -0.04 1.79 1.94 3df3D1 LYS 30 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.41 3df3D1 LYS 30 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.42 3df3D1 LYS 30 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 3df3D1 LYS 30 HD3 -0.00 -0.22 -0.14 -0.04 1.68 1.28 3df3D1 LYS 30 HE2 -0.00 0.26 -0.41 -0.04 2.99 2.79 3df3D1 LYS 30 HE3 -0.00 -0.13 -0.05 -0.04 2.99 2.77 3df3D1 CYS 31 H -0.01 -0.43 -0.06 -0.55 8.50 7.45 3df3D1 CYS 31 HA -0.00 0.15 0.34 -0.75 4.58 4.31 3df3D1 CYS 31 HB2 -0.00 -0.02 0.04 -0.04 2.97 2.95 3df3D1 CYS 31 HB3 -0.00 0.25 -0.29 -0.04 2.97 2.89 3df3D1 LYS 32 H -0.01 -0.24 0.10 -0.55 8.42 7.72 3df3D1 LYS 32 HA -0.01 0.07 0.27 -0.75 4.32 3.90 3df3D1 LYS 32 HB2 -0.01 0.33 -0.02 -0.04 1.87 2.13 3df3D1 LYS 32 HB3 -0.00 0.01 0.14 -0.04 1.79 1.90 3df3D1 LYS 32 HG2 -0.00 0.04 -0.03 -0.04 1.46 1.42 3df3D1 LYS 32 HG3 -0.00 -0.14 -0.18 -0.04 1.46 1.10 3df3D1 LYS 32 HD2 -0.00 0.04 -0.20 -0.04 1.69 1.48 3df3D1 LYS 32 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.59 3df3D1 LYS 32 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 3df3D1 LYS 32 HE3 -0.00 -0.04 -0.11 -0.04 2.99 2.80 3df3D1 ILE 33 H -0.01 -0.17 -0.35 -0.55 8.25 7.17 3df3D1 ILE 33 HA -0.02 0.09 0.21 -0.75 4.18 3.71 3df3D1 ILE 33 HB -0.03 0.03 -0.09 -0.04 1.89 1.77 3df3D1 ILE 33 HG12 -0.04 -0.05 -0.16 -0.04 1.49 1.19 3df3D1 ILE 33 HG13 -0.03 0.16 -0.35 -0.04 1.21 0.95 3df3D1 ILE 33 HG23 -0.02 -0.15 -0.04 -0.04 0.93 0.68 3df3D1 ILE 33 HD13 -0.04 -0.02 -0.21 -0.04 0.88 0.56 3df3D1 GLU 34 H -0.02 0.16 0.09 -0.55 8.60 8.27 3df3D1 GLU 34 HA -0.02 0.12 0.31 -0.75 4.29 3.95 3df3D1 GLU 34 HB2 -0.02 -0.16 -0.35 -0.04 2.09 1.52 3df3D1 GLU 34 HB3 -0.01 0.07 0.15 -0.04 1.99 2.16 3df3D1 GLU 34 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 3df3D1 GLU 34 HG3 -0.01 0.04 0.08 -0.04 2.34 2.41 3df3D1 GLN 35 H -0.01 -0.14 -0.20 -0.55 8.47 7.57 3df3D1 GLN 35 HA -0.00 0.16 0.70 -0.75 4.36 4.46 3df3D1 GLN 35 HB2 -0.00 0.25 -0.02 -0.04 2.15 2.34 3df3D1 GLN 35 HB3 -0.00 -0.09 -0.02 -0.04 2.02 1.86 3df3D1 GLN 35 HG2 -0.00 0.11 -0.11 -0.04 2.40 2.35 3df3D1 GLN 35 HG3 -0.01 0.38 -0.58 -0.04 2.39 2.14 3df3D1 GLN 35 HE21 -0.00 -0.07 -0.03 -0.04 6.97 6.82 3df3D1 GLN 35 HE22 -0.01 0.06 -0.06 -0.04 7.69 7.64 3df3D1 ALA 36 H -0.00 0.10 -0.01 -0.55 8.40 7.94 3df3D1 ALA 36 HA 0.01 0.11 0.53 -0.75 4.34 4.23 3df3D1 ALA 36 HB3 0.00 0.01 -0.01 -0.04 1.41 1.38 3df3D1 PRO 37 HA -0.00 -0.00 0.26 -0.51 4.44 4.19 3df3D1 PRO 37 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.19 3df3D1 PRO 37 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 3df3D1 PRO 37 HG2 0.00 0.12 0.08 -0.04 2.03 2.19 3df3D1 PRO 37 HG3 -0.01 0.36 -0.07 -0.04 2.03 2.27 3df3D1 PRO 37 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 3df3D1 PRO 37 HD3 0.00 0.18 0.02 -0.04 3.65 3.81 3df3D1 GLY 38 H 0.02 -0.09 -0.43 -0.55 8.43 7.38 3df3D1 GLY 38 HA2 0.00 0.26 0.72 -0.51 4.01 4.49 3df3D1 GLY 38 HA3 0.01 -0.04 0.31 -0.51 4.01 3.79 3df3D1 GLN 39 H -0.02 0.19 0.10 -0.55 8.47 8.19 3df3D1 GLN 39 HA -0.08 0.25 0.76 -0.75 4.36 4.54 3df3D1 GLN 39 HB2 -0.13 0.05 0.15 -0.04 2.15 2.18 3df3D1 GLN 39 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.98 3df3D1 GLN 39 HG2 -0.13 0.00 -0.00 -0.04 2.40 2.24 3df3D1 GLN 39 HG3 -0.43 0.01 -0.29 -0.04 2.39 1.63 3df3D1 GLN 39 HE21 -0.25 0.01 0.05 -0.04 6.97 6.75 3df3D1 GLN 39 HE22 -0.58 -0.00 0.19 -0.04 7.69 7.25 3df3D1 HIS 40 H 0.04 -0.05 -0.33 -0.55 8.41 7.53 3df3D1 HIS 40 HA 0.00 0.21 0.63 -0.75 4.63 4.72 3df3D1 HIS 40 HB2 0.00 -0.04 -0.07 -0.04 3.26 3.12 3df3D1 HIS 40 HB3 0.00 0.01 0.15 -0.04 3.20 3.33 3df3D1 HIS 40 HD2 0.01 -0.03 -0.08 -0.04 6.97 6.82 3df3D1 HIS 40 HE1 0.00 -0.00 0.03 -0.04 7.75 7.73 3df3D1 GLY 41 H 0.04 0.18 -0.15 -0.55 8.43 7.95 3df3D1 GLY 41 HA2 0.04 0.09 0.36 -0.51 4.01 3.99 3df3D1 GLY 41 HA3 0.02 -0.04 0.42 -0.51 4.01 3.90 3df3D1 ALA 42 H 0.06 -0.07 -0.58 -0.55 8.40 7.26 3df3D1 ALA 42 HA 0.02 0.13 0.35 -0.75 4.34 4.09 3df3D1 ALA 42 HB3 0.04 -0.02 0.00 -0.04 1.41 1.40 3df3D1 ARG 43 H 0.05 0.64 -0.31 -0.55 8.46 8.29 3df3D1 ARG 43 HA -0.01 -0.05 0.44 -0.75 4.34 3.97 3df3D1 ARG 43 HB2 0.01 0.02 0.01 -0.04 1.90 1.89 3df3D1 ARG 43 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.66 3df3D1 ARG 43 HG2 0.02 0.15 0.16 -0.04 1.67 1.95 3df3D1 ARG 43 HG3 -0.16 -0.07 0.02 -0.04 1.67 1.42 3df3D1 ARG 43 HD2 -0.01 -0.05 -0.17 -0.04 3.22 2.95 3df3D1 ARG 43 HD3 -0.15 -0.03 -0.01 -0.04 3.22 2.99 3df3D1 LYS 44 H -0.01 0.04 0.17 -0.55 8.42 8.07 3df3D1 LYS 44 HA 0.00 0.20 0.48 -0.75 4.32 4.24 3df3D1 LYS 44 HB2 -0.00 0.01 0.17 -0.04 1.87 2.00 3df3D1 LYS 44 HB3 -0.00 -0.08 0.17 -0.04 1.79 1.83 3df3D1 LYS 44 HG2 0.00 0.07 0.02 -0.04 1.46 1.50 3df3D1 LYS 44 HG3 -0.00 -0.04 0.00 -0.04 1.46 1.38 3df3D1 LYS 44 HD2 -0.00 -0.09 -0.20 -0.04 1.69 1.36 3df3D1 LYS 44 HD3 -0.00 0.08 -0.57 -0.04 1.68 1.16 3df3D1 LYS 44 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 3df3D1 LYS 44 HE3 0.00 -0.03 -0.12 -0.04 2.99 2.80 3df3D1 PRO 45 HA 0.00 0.02 0.41 -0.51 4.44 4.37 3df3D1 PRO 45 HB2 -0.00 -0.04 0.15 -0.04 2.28 2.34 3df3D1 PRO 45 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 3df3D1 PRO 45 HG2 -0.00 -0.04 0.15 -0.04 2.03 2.10 3df3D1 PRO 45 HG3 -0.00 0.08 0.13 -0.04 2.03 2.19 3df3D1 PRO 45 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 3df3D1 PRO 45 HD3 0.00 0.52 0.33 -0.04 3.65 4.46 3df3D1 ARG 46 H 0.00 0.38 0.20 -0.55 8.46 8.49 3df3D1 ARG 46 HA 0.00 0.14 0.69 -0.75 4.34 4.41 3df3D1 ARG 46 HB2 0.00 -0.01 0.22 -0.04 1.90 2.07 3df3D1 ARG 46 HB3 0.00 -0.03 0.06 -0.04 1.80 1.79 3df3D1 ARG 46 HG2 0.00 0.02 -0.15 -0.04 1.67 1.50 3df3D1 ARG 46 HG3 -0.00 0.09 -0.02 -0.04 1.67 1.70 3df3D1 ARG 46 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.16 3df3D1 ARG 46 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 3df3D1 LEU 47 H 0.00 0.37 0.13 -0.55 8.37 8.32 3df3D1 LEU 47 HA 0.02 0.14 0.88 -0.75 4.35 4.64 3df3D1 LEU 47 HB2 0.00 -0.18 -0.02 -0.04 1.64 1.40 3df3D1 LEU 47 HB3 0.01 0.03 -0.03 -0.04 1.64 1.60 3df3D1 LEU 47 HG -0.00 0.13 -0.15 -0.04 1.64 1.57 3df3D1 LEU 47 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3df3D1 LEU 47 HD23 -0.02 0.06 -0.18 -0.04 0.89 0.71 3df3D1 SER 48 H 0.04 0.01 0.15 -0.55 8.46 8.12 3df3D1 SER 48 HA 0.02 0.33 0.86 -0.75 4.49 4.95 3df3D1 SER 48 HB2 0.03 0.13 0.00 -0.04 3.95 4.07 3df3D1 SER 48 HB3 0.05 -0.06 0.11 -0.04 3.93 3.98 3df3D1 ASP 49 H 0.03 0.23 0.14 -0.55 8.40 8.25 3df3D1 ASP 49 HA 0.01 0.09 0.36 -0.75 4.63 4.34 3df3D1 ASP 49 HB2 0.04 -0.02 0.17 -0.04 2.71 2.86 3df3D1 ASP 49 HB3 0.05 0.08 -0.01 -0.04 2.70 2.77 3df3D1 TYR 50 H 0.15 0.08 -0.19 -0.55 8.29 7.78 3df3D1 TYR 50 HA -0.02 0.10 0.45 -0.75 4.56 4.33 3df3D1 TYR 50 HB2 -0.01 0.05 0.10 -0.04 3.06 3.16 3df3D1 TYR 50 HB3 -0.01 -0.08 0.10 -0.04 2.98 2.95 3df3D1 TYR 50 HD2 -0.01 -0.00 -0.03 -0.04 7.15 7.07 3df3D1 TYR 50 HE2 0.01 0.05 -0.03 -0.04 6.85 6.83 3df3D1 GLY 51 H 0.11 -0.05 -0.06 -0.55 8.43 7.88 3df3D1 GLY 51 HA2 -0.10 0.05 0.34 -0.51 4.01 3.79 3df3D1 GLY 51 HA3 -0.00 -0.06 0.31 -0.51 4.01 3.75 3df3D1 VAL 52 H -0.03 0.62 -0.45 -0.55 8.24 7.83 3df3D1 VAL 52 HA -0.05 0.11 0.51 -0.75 4.13 3.94 3df3D1 VAL 52 HB -0.03 0.03 0.05 -0.04 2.12 2.12 3df3D1 VAL 52 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.83 3df3D1 VAL 52 HG23 -0.01 0.05 -0.24 -0.04 0.95 0.71 3df3D1 GLN 53 H -0.08 0.84 0.18 -0.55 8.47 8.87 3df3D1 GLN 53 HA -0.10 -0.05 0.33 -0.75 4.36 3.79 3df3D1 GLN 53 HB2 -0.10 0.02 0.24 -0.04 2.15 2.27 3df3D1 GLN 53 HB3 -0.11 -0.05 -0.02 -0.04 2.02 1.80 3df3D1 GLN 53 HG2 -0.10 0.03 0.04 -0.04 2.40 2.33 3df3D1 GLN 53 HG3 -0.06 0.03 0.13 -0.04 2.39 2.44 3df3D1 GLN 53 HE21 -0.01 0.01 -0.15 -0.04 6.97 6.78 3df3D1 GLN 53 HE22 -0.07 0.00 -0.03 -0.04 7.69 7.56 3df3D1 LEU 54 H -0.33 0.95 -0.09 -0.55 8.37 8.35 3df3D1 LEU 54 HA -0.24 -0.00 0.38 -0.75 4.35 3.74 3df3D1 LEU 54 HB2 -0.94 0.07 0.04 -0.04 1.64 0.78 3df3D1 LEU 54 HB3 -0.34 0.07 0.00 -0.04 1.64 1.33 3df3D1 LEU 54 HG -0.40 -0.02 -0.05 -0.04 1.64 1.13 3df3D1 LEU 54 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.65 3df3D1 LEU 54 HD23 -0.16 -0.01 0.01 -0.04 0.89 0.69 3df3D1 ARG 55 H -0.14 0.40 -0.26 -0.55 8.46 7.90 3df3D1 ARG 55 HA -0.08 -0.02 0.46 -0.75 4.34 3.96 3df3D1 ARG 55 HB2 -0.07 0.29 0.29 -0.04 1.90 2.37 3df3D1 ARG 55 HB3 -0.05 0.02 0.06 -0.04 1.80 1.79 3df3D1 ARG 55 HG2 -0.04 0.08 0.04 -0.04 1.67 1.72 3df3D1 ARG 55 HG3 -0.04 -0.06 0.03 -0.04 1.67 1.55 3df3D1 ARG 55 HD2 -0.06 0.08 0.05 -0.04 3.22 3.25 3df3D1 ARG 55 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 3df3D1 GLU 56 H -0.08 0.89 0.04 -0.55 8.60 8.91 3df3D1 GLU 56 HA -0.04 -0.00 0.37 -0.75 4.29 3.86 3df3D1 GLU 56 HB2 -0.04 0.07 0.06 -0.04 2.09 2.14 3df3D1 GLU 56 HB3 -0.06 0.04 0.04 -0.04 1.99 1.96 3df3D1 GLU 56 HG2 -0.00 0.02 0.07 -0.04 2.34 2.39 3df3D1 GLU 56 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 3df3D1 LYS 57 H -0.10 0.46 -0.50 -0.55 8.42 7.73 3df3D1 LYS 57 HA -0.06 -0.01 0.44 -0.75 4.32 3.94 3df3D1 LYS 57 HB2 -0.14 -0.00 0.06 -0.04 1.87 1.75 3df3D1 LYS 57 HB3 -0.11 0.13 0.19 -0.04 1.79 1.96 3df3D1 LYS 57 HG2 0.11 -0.04 -0.09 -0.04 1.46 1.40 3df3D1 LYS 57 HG3 -0.20 -0.04 -0.07 -0.04 1.46 1.11 3df3D1 LYS 57 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 3df3D1 LYS 57 HD3 -0.02 0.01 -0.63 -0.04 1.68 1.00 3df3D1 LYS 57 HE2 0.18 -0.04 -0.12 -0.04 2.99 2.96 3df3D1 LYS 57 HE3 0.43 0.01 -0.14 -0.04 2.99 3.25 3df3D1 GLN 58 H -0.08 0.66 0.05 -0.55 8.47 8.55 3df3D1 GLN 58 HA -0.08 -0.02 0.34 -0.75 4.36 3.85 3df3D1 GLN 58 HB2 -0.07 0.17 0.24 -0.04 2.15 2.45 3df3D1 GLN 58 HB3 -0.06 -0.04 -0.04 -0.04 2.02 1.84 3df3D1 GLN 58 HG2 -0.03 -0.02 0.00 -0.04 2.40 2.31 3df3D1 GLN 58 HG3 -0.03 -0.06 0.02 -0.04 2.39 2.28 3df3D1 GLN 58 HE21 0.05 -0.02 -0.06 -0.04 6.97 6.90 3df3D1 GLN 58 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 3df3D1 LYS 59 H -0.07 0.66 -0.21 -0.55 8.42 8.25 3df3D1 LYS 59 HA -0.06 -0.04 0.30 -0.75 4.32 3.77 3df3D1 LYS 59 HB2 -0.04 0.06 0.06 -0.04 1.87 1.90 3df3D1 LYS 59 HB3 -0.04 0.12 0.10 -0.04 1.79 1.92 3df3D1 LYS 59 HG2 -0.00 0.01 -0.32 -0.04 1.46 1.11 3df3D1 LYS 59 HG3 -0.02 -0.06 -0.13 -0.04 1.46 1.20 3df3D1 LYS 59 HD2 0.00 -0.02 -0.14 -0.04 1.69 1.49 3df3D1 LYS 59 HD3 -0.02 0.05 -0.08 -0.04 1.68 1.59 3df3D1 LYS 59 HE2 -0.01 0.13 0.06 -0.04 2.99 3.13 3df3D1 LYS 59 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 3df3D1 VAL 60 H -0.07 0.34 -0.08 -0.55 8.24 7.89 3df3D1 VAL 60 HA 0.04 0.00 0.29 -0.75 4.13 3.70 3df3D1 VAL 60 HB -0.03 -0.05 0.06 -0.04 2.12 2.05 3df3D1 VAL 60 HG13 -0.17 0.05 -0.03 -0.04 0.97 0.78 3df3D1 VAL 60 HG23 -0.18 -0.01 -0.04 -0.04 0.95 0.68 3df3D1 ARG 61 H -0.22 0.30 -0.86 -0.55 8.46 7.13 3df3D1 ARG 61 HA -0.58 0.04 0.53 -0.75 4.34 3.57 3df3D1 ARG 61 HB2 -0.42 0.17 -0.01 -0.04 1.90 1.60 3df3D1 ARG 61 HB3 -0.18 0.00 0.06 -0.04 1.80 1.64 3df3D1 ARG 61 HG2 -0.23 0.23 -0.07 -0.04 1.67 1.56 3df3D1 ARG 61 HG3 -0.82 -0.09 -0.10 -0.04 1.67 0.63 3df3D1 ARG 61 HD2 0.16 -0.06 -0.39 -0.04 3.22 2.88 3df3D1 ARG 61 HD3 0.03 -0.05 -0.17 -0.04 3.22 2.99 3df3D1 ARG 62 H -0.10 0.79 0.18 -0.55 8.46 8.78 3df3D1 ARG 62 HA -0.05 0.12 0.54 -0.75 4.34 4.19 3df3D1 ARG 62 HB2 -0.16 -0.11 0.09 -0.04 1.90 1.68 3df3D1 ARG 62 HB3 -0.11 -0.04 0.06 -0.04 1.80 1.66 3df3D1 ARG 62 HG2 -0.09 0.61 0.15 -0.04 1.67 2.30 3df3D1 ARG 62 HG3 -0.09 -0.03 -0.04 -0.04 1.67 1.47 3df3D1 ARG 62 HD2 -0.08 -0.04 -0.14 -0.04 3.22 2.91 3df3D1 ARG 62 HD3 -0.15 -0.12 -0.03 -0.04 3.22 2.88 3df3D1 ILE 63 H 0.04 0.37 -0.37 -0.55 8.25 7.74 3df3D1 ILE 63 HA -0.01 0.04 0.53 -0.75 4.18 3.99 3df3D1 ILE 63 HB 0.25 0.08 -0.02 -0.04 1.89 2.16 3df3D1 ILE 63 HG12 0.03 -0.07 -0.01 -0.04 1.49 1.40 3df3D1 ILE 63 HG13 0.02 0.18 -0.10 -0.04 1.21 1.27 3df3D1 ILE 63 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 3df3D1 ILE 63 HD13 0.10 -0.02 -0.18 -0.04 0.88 0.74 3df3D1 TYR 64 H 0.23 0.28 -0.44 -0.55 8.29 7.81 3df3D1 TYR 64 HA -0.04 0.19 0.77 -0.75 4.56 4.73 3df3D1 TYR 64 HB2 -0.04 0.11 0.07 -0.04 3.06 3.16 3df3D1 TYR 64 HB3 0.01 -0.05 0.17 -0.04 2.98 3.06 3df3D1 TYR 64 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.98 3df3D1 TYR 64 HE2 -0.00 -0.02 -0.17 -0.04 6.85 6.61 3df3D1 GLY 65 H 0.03 0.20 -0.54 -0.55 8.43 7.58 3df3D1 GLY 65 HA2 0.02 -0.01 0.30 -0.51 4.01 3.82 3df3D1 GLY 65 HA3 0.05 0.03 0.37 -0.51 4.01 3.95 3df3D1 VAL 66 H 0.13 0.39 -0.66 -0.55 8.24 7.55 3df3D1 VAL 66 HA 0.11 -0.09 0.35 -0.75 4.13 3.74 3df3D1 VAL 66 HB 0.21 -0.12 -0.01 -0.04 2.12 2.15 3df3D1 VAL 66 HG13 0.25 0.04 0.04 -0.04 0.97 1.25 3df3D1 VAL 66 HG23 0.08 0.00 0.00 -0.04 0.95 0.99 3df3D1 LEU 67 H 0.09 0.01 0.15 -0.55 8.37 8.07 3df3D1 LEU 67 HA 0.07 0.21 0.49 -0.75 4.35 4.37 3df3D1 LEU 67 HB2 0.07 -0.02 0.12 -0.04 1.64 1.77 3df3D1 LEU 67 HB3 0.07 -0.26 0.19 -0.04 1.64 1.61 3df3D1 LEU 67 HG 0.08 0.16 -0.01 -0.04 1.64 1.82 3df3D1 LEU 67 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.92 3df3D1 LEU 67 HD23 0.08 -0.01 0.02 -0.04 0.89 0.94 3df3D1 GLU 68 H 0.09 0.13 0.10 -0.55 8.60 8.37 3df3D1 GLU 68 HA 0.21 0.15 0.35 -0.75 4.29 4.25 3df3D1 GLU 68 HB2 0.10 0.06 0.10 -0.04 2.09 2.31 3df3D1 GLU 68 HB3 0.08 -0.09 0.17 -0.04 1.99 2.11 3df3D1 GLU 68 HG2 0.08 0.03 -0.03 -0.04 2.34 2.37 3df3D1 GLU 68 HG3 0.06 0.00 -0.27 -0.04 2.34 2.10 3df3D1 ARG 69 H 0.06 0.10 -0.00 -0.55 8.46 8.07 3df3D1 ARG 69 HA 0.01 0.07 0.31 -0.75 4.34 3.97 3df3D1 ARG 69 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 3df3D1 ARG 69 HB3 0.02 -0.07 0.08 -0.04 1.80 1.79 3df3D1 ARG 69 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.65 3df3D1 ARG 69 HG3 -0.02 0.03 -0.12 -0.04 1.67 1.52 3df3D1 ARG 69 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 3df3D1 ARG 69 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.17 3df3D1 GLN 70 H 0.04 0.05 -0.22 -0.55 8.47 7.79 3df3D1 GLN 70 HA -0.10 0.03 0.30 -0.75 4.36 3.84 3df3D1 GLN 70 HB2 0.07 -0.09 0.04 -0.04 2.15 2.12 3df3D1 GLN 70 HB3 0.08 0.11 -0.05 -0.04 2.02 2.12 3df3D1 GLN 70 HG2 -0.12 0.04 0.00 -0.04 2.40 2.28 3df3D1 GLN 70 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.33 3df3D1 GLN 70 HE21 0.08 0.05 0.01 -0.04 6.97 7.07 3df3D1 GLN 70 HE22 0.06 -0.06 0.04 -0.04 7.69 7.69 3df3D1 PHE 71 H 0.27 0.36 -0.21 -0.55 8.34 8.21 3df3D1 PHE 71 HA 0.32 -0.01 0.29 -0.75 4.62 4.47 3df3D1 PHE 71 HB2 0.12 0.10 0.01 -0.04 3.15 3.35 3df3D1 PHE 71 HB3 0.13 0.08 0.08 -0.04 3.06 3.30 3df3D1 PHE 71 HD2 0.15 -0.02 -0.07 -0.04 7.28 7.30 3df3D1 PHE 71 HE2 -0.09 -0.03 -0.12 -0.04 7.38 7.10 3df3D1 PHE 71 HZ -0.06 -0.06 -0.10 -0.04 7.32 7.06 3df3D1 ARG 72 H 0.12 0.72 -0.21 -0.55 8.46 8.53 3df3D1 ARG 72 HA -0.19 -0.04 0.34 -0.75 4.34 3.70 3df3D1 ARG 72 HB2 -0.05 0.03 0.03 -0.04 1.90 1.87 3df3D1 ARG 72 HB3 -0.08 0.09 0.17 -0.04 1.80 1.93 3df3D1 ARG 72 HG2 -0.20 -0.03 -0.04 -0.04 1.67 1.35 3df3D1 ARG 72 HG3 -0.29 -0.04 -0.12 -0.04 1.67 1.18 3df3D1 ARG 72 HD2 -0.94 0.01 -0.03 -0.04 3.22 2.22 3df3D1 ARG 72 HD3 -1.11 -0.01 -0.00 -0.04 3.22 2.06 3df3D1 ASN 73 H -0.08 0.51 0.02 -0.55 8.53 8.43 3df3D1 ASN 73 HA -0.06 -0.05 0.37 -0.75 4.76 4.26 3df3D1 ASN 73 HB2 -0.22 0.15 0.11 -0.04 2.88 2.88 3df3D1 ASN 73 HB3 -0.11 -0.06 0.03 -0.04 2.79 2.60 3df3D1 ASN 73 HD21 -0.06 -0.03 -0.01 -0.04 7.03 6.89 3df3D1 ASN 73 HD22 -0.07 -0.01 0.02 -0.04 7.74 7.64 3df3D1 TYR 74 H -0.05 0.47 -0.30 -0.55 8.29 7.85 3df3D1 TYR 74 HA -0.01 -0.04 0.35 -0.75 4.56 4.10 3df3D1 TYR 74 HB2 0.02 0.28 0.15 -0.04 3.06 3.47 3df3D1 TYR 74 HB3 0.02 -0.05 -0.04 -0.04 2.98 2.87 3df3D1 TYR 74 HD2 0.11 -0.04 -0.07 -0.04 7.15 7.11 3df3D1 TYR 74 HE2 0.06 -0.03 -0.07 -0.04 6.85 6.77 3df3D1 TYR 75 H 0.06 0.58 -0.18 -0.55 8.29 8.19 3df3D1 TYR 75 HA -0.05 -0.03 0.39 -0.75 4.56 4.12 3df3D1 TYR 75 HB2 -0.06 -0.04 0.09 -0.04 3.06 3.00 3df3D1 TYR 75 HB3 -0.12 0.23 0.23 -0.04 2.98 3.28 3df3D1 TYR 75 HD2 -0.03 -0.03 -0.10 -0.04 7.15 6.95 3df3D1 TYR 75 HE2 0.02 -0.06 -0.04 -0.04 6.85 6.73 3df3D1 LYS 76 H 0.08 0.36 -0.02 -0.55 8.42 8.28 3df3D1 LYS 76 HA -0.10 0.00 0.35 -0.75 4.32 3.82 3df3D1 LYS 76 HB2 0.01 -0.02 0.11 -0.04 1.87 1.92 3df3D1 LYS 76 HB3 -0.02 0.14 0.15 -0.04 1.79 2.02 3df3D1 LYS 76 HG2 -0.04 -0.00 -0.20 -0.04 1.46 1.18 3df3D1 LYS 76 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 3df3D1 LYS 76 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 3df3D1 LYS 76 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 3df3D1 LYS 76 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 3df3D1 LYS 76 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 3df3D1 GLU 77 H -0.02 0.51 -0.23 -0.55 8.60 8.32 3df3D1 GLU 77 HA -0.03 -0.03 0.34 -0.75 4.29 3.81 3df3D1 GLU 77 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 3df3D1 GLU 77 HB3 0.06 0.19 0.13 -0.04 1.99 2.32 3df3D1 GLU 77 HG2 0.05 -0.01 -0.06 -0.04 2.34 2.28 3df3D1 GLU 77 HG3 0.00 -0.00 -0.29 -0.04 2.34 2.01 3df3D1 ALA 78 H -0.06 0.61 -0.08 -0.55 8.40 8.32 3df3D1 ALA 78 HA -0.07 -0.10 0.26 -0.75 4.34 3.68 3df3D1 ALA 78 HB3 -0.13 0.09 0.12 -0.04 1.41 1.45 3df3D1 ALA 79 H -0.25 0.44 -0.46 -0.55 8.40 7.59 3df3D1 ALA 79 HA -0.15 -0.04 0.55 -0.75 4.34 3.96 3df3D1 ALA 79 HB3 -0.23 0.02 0.09 -0.04 1.41 1.24 3df3D1 ARG 80 H -0.09 0.51 0.11 -0.55 8.46 8.44 3df3D1 ARG 80 HA -0.04 -0.00 0.39 -0.75 4.34 3.93 3df3D1 ARG 80 HB2 -0.03 -0.09 0.16 -0.04 1.90 1.89 3df3D1 ARG 80 HB3 -0.04 -0.03 0.11 -0.04 1.80 1.79 3df3D1 ARG 80 HG2 -0.05 0.04 0.14 -0.04 1.67 1.76 3df3D1 ARG 80 HG3 -0.04 0.07 -0.21 -0.04 1.67 1.46 3df3D1 ARG 80 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.09 3df3D1 ARG 80 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.07 3df3D1 LEU 81 H -0.06 0.27 -1.12 -0.55 8.37 6.91 3df3D1 LEU 81 HA -0.03 0.02 0.79 -0.75 4.35 4.37 3df3D1 LEU 81 HB2 -0.05 0.22 0.02 -0.04 1.64 1.79 3df3D1 LEU 81 HB3 -0.03 -0.19 -0.06 -0.04 1.64 1.32 3df3D1 LEU 81 HG -0.04 0.41 -0.26 -0.04 1.64 1.71 3df3D1 LEU 81 HD13 -0.03 -0.04 -0.18 -0.04 0.93 0.64 3df3D1 LEU 81 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 3df3D1 LYS 82 H -0.02 0.13 0.12 -0.55 8.42 8.09 3df3D1 LYS 82 HA -0.02 0.06 0.32 -0.75 4.32 3.93 3df3D1 LYS 82 HB2 -0.02 -0.08 0.07 -0.04 1.87 1.80 3df3D1 LYS 82 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.75 3df3D1 LYS 82 HG2 -0.02 0.07 0.13 -0.04 1.46 1.60 3df3D1 LYS 82 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 3df3D1 LYS 82 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 3df3D1 LYS 82 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 3df3D1 LYS 82 HE2 -0.01 0.06 0.04 -0.04 2.99 3.04 3df3D1 LYS 82 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.94 3df3D1 GLY 83 H -0.02 -0.09 -0.58 -0.55 8.43 7.20 3df3D1 GLY 83 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 3df3D1 GLY 83 HA3 -0.02 -0.08 0.27 -0.51 4.01 3.67 3df3D1 ASN 84 H -0.02 0.03 0.12 -0.55 8.53 8.11 3df3D1 ASN 84 HA -0.02 0.16 0.61 -0.75 4.76 4.76 3df3D1 ASN 84 HB2 -0.01 0.11 0.15 -0.04 2.88 3.08 3df3D1 ASN 84 HB3 -0.02 -0.03 0.23 -0.04 2.79 2.93 3df3D1 ASN 84 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 3df3D1 ASN 84 HD22 -0.01 0.25 0.04 -0.04 7.74 7.98 3df3D1 THR 85 H -0.04 0.29 0.23 -0.55 8.28 8.21 3df3D1 THR 85 HA -0.09 0.44 0.16 -0.75 4.39 4.14 3df3D1 THR 85 HB -0.05 -0.14 0.02 -0.04 4.32 4.11 3df3D1 THR 85 HG23 -0.27 -0.01 -0.29 -0.04 1.22 0.61 3df3D1 GLY 86 H -0.00 0.03 -0.34 -0.55 8.43 7.57 3df3D1 GLY 86 HA2 0.04 0.08 0.31 -0.51 4.01 3.93 3df3D1 GLY 86 HA3 0.03 -0.04 0.25 -0.51 4.01 3.74 3df3D1 GLU 87 H -0.01 0.05 -0.01 -0.55 8.60 8.09 3df3D1 GLU 87 HA -0.02 0.01 0.36 -0.75 4.29 3.89 3df3D1 GLU 87 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.14 3df3D1 GLU 87 HB3 -0.03 0.07 0.06 -0.04 1.99 2.05 3df3D1 GLU 87 HG2 -0.04 -0.00 0.08 -0.04 2.34 2.34 3df3D1 GLU 87 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.30 3df3D1 ASN 88 H -0.03 0.73 -0.24 -0.55 8.53 8.44 3df3D1 ASN 88 HA -0.05 -0.07 0.27 -0.75 4.76 4.16 3df3D1 ASN 88 HB2 -0.06 0.21 0.05 -0.04 2.88 3.04 3df3D1 ASN 88 HB3 -0.05 -0.05 -0.03 -0.04 2.79 2.62 3df3D1 ASN 88 HD21 -0.04 -0.08 -0.63 -0.04 7.03 6.24 3df3D1 ASN 88 HD22 -0.06 0.43 -0.27 -0.04 7.74 7.79 3df3D1 LEU 89 H -0.02 0.51 -0.30 -0.55 8.37 8.01 3df3D1 LEU 89 HA -0.03 0.03 0.34 -0.75 4.35 3.94 3df3D1 LEU 89 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 3df3D1 LEU 89 HB3 0.04 -0.01 0.17 -0.04 1.64 1.80 3df3D1 LEU 89 HG 0.15 -0.00 -0.24 -0.04 1.64 1.51 3df3D1 LEU 89 HD13 0.04 0.00 -0.12 -0.04 0.93 0.81 3df3D1 LEU 89 HD23 0.28 -0.03 -0.07 -0.04 0.89 1.03 3df3D1 LEU 90 H -0.02 0.22 -0.00 -0.55 8.37 8.02 3df3D1 LEU 90 HA -0.10 0.02 0.35 -0.75 4.35 3.87 3df3D1 LEU 90 HB2 -0.04 0.04 0.13 -0.04 1.64 1.73 3df3D1 LEU 90 HB3 -0.04 0.07 -0.06 -0.04 1.64 1.57 3df3D1 LEU 90 HG -0.00 -0.02 -0.02 -0.04 1.64 1.55 3df3D1 LEU 90 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 3df3D1 LEU 90 HD23 0.01 -0.05 -0.01 -0.04 0.89 0.80 3df3D1 ALA 91 H -0.07 0.59 -0.21 -0.55 8.40 8.16 3df3D1 ALA 91 HA -0.13 0.08 0.39 -0.75 4.34 3.92 3df3D1 ALA 91 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.29 3df3D1 LEU 92 H -0.10 0.81 0.05 -0.55 8.37 8.59 3df3D1 LEU 92 HA -0.10 -0.04 0.38 -0.75 4.35 3.83 3df3D1 LEU 92 HB2 -0.17 0.20 0.19 -0.04 1.64 1.82 3df3D1 LEU 92 HB3 -0.37 -0.07 -0.03 -0.04 1.64 1.13 3df3D1 LEU 92 HG -0.02 -0.02 -0.03 -0.04 1.64 1.54 3df3D1 LEU 92 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 3df3D1 LEU 92 HD23 -0.05 0.05 0.01 -0.04 0.89 0.87 3df3D1 LEU 93 H -0.18 0.57 -0.34 -0.55 8.37 7.88 3df3D1 LEU 93 HA -0.29 -0.05 0.39 -0.75 4.35 3.65 3df3D1 LEU 93 HB2 -0.20 0.25 0.19 -0.04 1.64 1.84 3df3D1 LEU 93 HB3 -0.65 -0.06 0.00 -0.04 1.64 0.90 3df3D1 LEU 93 HG -0.19 0.17 -0.05 -0.04 1.64 1.53 3df3D1 LEU 93 HD13 -0.26 -0.06 -0.17 -0.04 0.93 0.39 3df3D1 LEU 93 HD23 -0.37 -0.02 -0.02 -0.04 0.89 0.44 3df3D1 GLU 94 H -0.01 0.51 -0.12 -0.55 8.60 8.43 3df3D1 GLU 94 HA 0.23 0.01 0.53 -0.75 4.29 4.31 3df3D1 GLU 94 HB2 -0.04 0.14 0.22 -0.04 2.09 2.37 3df3D1 GLU 94 HB3 0.08 -0.04 -0.02 -0.04 1.99 1.97 3df3D1 GLU 94 HG2 -0.06 -0.02 0.02 -0.04 2.34 2.23 3df3D1 GLU 94 HG3 0.31 -0.04 0.02 -0.04 2.34 2.60 3df3D1 GLY 95 H -0.00 0.39 -0.16 -0.55 8.43 8.10 3df3D1 GLY 95 HA2 0.01 0.06 0.35 -0.51 4.01 3.91 3df3D1 GLY 95 HA3 -0.02 -0.05 0.30 -0.51 4.01 3.73 3df3D1 ARG 96 H 0.07 0.26 -0.78 -0.55 8.46 7.45 3df3D1 ARG 96 HA 0.12 0.12 0.38 -0.75 4.34 4.20 3df3D1 ARG 96 HB2 0.16 0.27 0.18 -0.04 1.90 2.46 3df3D1 ARG 96 HB3 0.15 -0.17 0.06 -0.04 1.80 1.80 3df3D1 ARG 96 HG2 0.20 -0.05 0.08 -0.04 1.67 1.86 3df3D1 ARG 96 HG3 0.04 0.10 0.05 -0.04 1.67 1.83 3df3D1 ARG 96 HD2 0.24 -0.08 0.03 -0.04 3.22 3.37 3df3D1 ARG 96 HD3 0.21 0.11 0.11 -0.04 3.22 3.61 3df3D1 LEU 97 H 0.16 0.45 0.21 -0.55 8.37 8.65 3df3D1 LEU 97 HA 0.12 0.06 0.40 -0.75 4.35 4.18 3df3D1 LEU 97 HB2 0.20 0.16 0.10 -0.04 1.64 2.06 3df3D1 LEU 97 HB3 0.13 -0.08 0.07 -0.04 1.64 1.71 3df3D1 LEU 97 HG 0.06 -0.04 -0.20 -0.04 1.64 1.42 3df3D1 LEU 97 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 3df3D1 LEU 97 HD23 -0.10 -0.03 -0.14 -0.04 0.89 0.57 3df3D1 ASP 98 H 0.12 0.34 0.01 -0.55 8.40 8.33 3df3D1 ASP 98 HA 0.11 0.03 0.24 -0.75 4.63 4.25 3df3D1 ASP 98 HB2 0.08 0.01 -0.01 -0.04 2.71 2.75 3df3D1 ASP 98 HB3 0.10 -0.14 0.10 -0.04 2.70 2.71 3df3D1 ASN 99 H 0.13 0.23 -0.70 -0.55 8.53 7.65 3df3D1 ASN 99 HA 0.07 0.03 0.52 -0.75 4.76 4.62 3df3D1 ASN 99 HB2 0.15 -0.05 0.12 -0.04 2.88 3.06 3df3D1 ASN 99 HB3 0.18 0.41 0.23 -0.04 2.79 3.57 3df3D1 ASN 99 HD21 0.28 -0.07 -0.03 -0.04 7.03 7.17 3df3D1 ASN 99 HD22 0.29 0.26 0.04 -0.04 7.74 8.29 3df3D1 VAL 100 H 0.19 0.58 0.08 -0.55 8.24 8.53 3df3D1 VAL 100 HA 0.24 0.01 0.30 -0.75 4.13 3.92 3df3D1 VAL 100 HB 0.24 -0.06 -0.13 -0.04 2.12 2.13 3df3D1 VAL 100 HG13 0.42 0.06 -0.04 -0.04 0.97 1.37 3df3D1 VAL 100 HG23 0.14 0.05 0.09 -0.04 0.95 1.19 3df3D1 VAL 101 H 0.16 0.62 -0.20 -0.55 8.24 8.26 3df3D1 VAL 101 HA 0.24 -0.01 0.21 -0.75 4.13 3.81 3df3D1 VAL 101 HB 0.15 0.04 -0.07 -0.04 2.12 2.20 3df3D1 VAL 101 HG13 0.22 0.01 -0.28 -0.04 0.97 0.88 3df3D1 VAL 101 HG23 0.13 0.00 -0.09 -0.04 0.95 0.95 3df3D1 TYR 102 H 0.21 0.23 -0.59 -0.55 8.29 7.59 3df3D1 TYR 102 HA 0.00 0.29 0.34 -0.75 4.56 4.44 3df3D1 TYR 102 HB2 -0.01 -0.09 0.09 -0.04 3.06 3.01 3df3D1 TYR 102 HB3 -0.02 0.22 0.21 -0.04 2.98 3.34 3df3D1 TYR 102 HD2 -0.07 0.06 -0.39 -0.04 7.15 6.71 3df3D1 TYR 102 HE2 -0.16 0.06 0.04 -0.04 6.85 6.75 3df3D1 ARG 103 H 0.10 0.48 -0.02 -0.55 8.46 8.47 3df3D1 ARG 103 HA -0.35 0.08 0.39 -0.75 4.34 3.70 3df3D1 ARG 103 HB2 0.03 0.03 0.04 -0.04 1.90 1.95 3df3D1 ARG 103 HB3 -0.17 -0.09 0.11 -0.04 1.80 1.61 3df3D1 ARG 103 HG2 0.06 0.01 -0.01 -0.04 1.67 1.68 3df3D1 ARG 103 HG3 0.24 0.09 0.00 -0.04 1.67 1.96 3df3D1 ARG 103 HD2 0.35 -0.01 -0.06 -0.04 3.22 3.46 3df3D1 ARG 103 HD3 0.14 -0.06 -0.00 -0.04 3.22 3.26 3df3D1 MET 104 H -0.22 0.39 -0.89 -0.55 8.47 7.20 3df3D1 MET 104 HA -0.36 0.08 0.79 -0.75 4.52 4.28 3df3D1 MET 104 HB2 -0.46 0.09 0.03 -0.04 2.15 1.77 3df3D1 MET 104 HB3 -0.52 -0.12 0.11 -0.04 2.03 1.46 3df3D1 MET 104 HG2 -0.15 -0.06 -0.24 -0.04 2.63 2.14 3df3D1 MET 104 HG3 -0.03 0.45 -0.18 -0.04 2.56 2.76 3df3D1 MET 104 HE3 0.04 -0.01 -0.45 -0.04 2.10 1.64 3df3D1 GLY 105 H -0.39 0.29 -0.51 -0.55 8.43 7.28 3df3D1 GLY 105 HA2 -0.27 0.02 0.22 -0.51 4.01 3.47 3df3D1 GLY 105 HA3 -0.34 -0.05 0.43 -0.51 4.01 3.54 3df3D1 PHE 106 H -1.03 0.41 -0.34 -0.55 8.34 6.82 3df3D1 PHE 106 HA -0.03 -0.12 0.30 -0.75 4.62 4.02 3df3D1 PHE 106 HB2 -0.00 0.13 -0.11 -0.04 3.15 3.13 3df3D1 PHE 106 HB3 -0.01 -0.18 -0.01 -0.04 3.06 2.82 3df3D1 PHE 106 HD2 -0.01 -0.07 -0.00 -0.04 7.28 7.15 3df3D1 PHE 106 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 3df3D1 PHE 106 HZ -0.02 -0.06 -0.39 -0.04 7.32 6.81 3df3D1 GLY 107 H 0.12 -0.06 -0.01 -0.55 8.43 7.94 3df3D1 GLY 107 HA2 0.08 -0.21 0.24 -0.51 4.01 3.61 3df3D1 GLY 107 HA3 0.13 0.07 0.13 -0.51 4.01 3.83 3df3D1 ALA 108 H 0.06 -0.06 0.03 -0.55 8.40 7.89 3df3D1 ALA 108 HA 0.02 0.21 0.35 -0.75 4.34 4.17 3df3D1 ALA 108 HB3 0.05 -0.06 0.01 -0.04 1.41 1.38 3df3D1 THR 109 H 0.13 -0.11 -0.05 -0.55 8.28 7.70 3df3D1 THR 109 HA 0.35 0.37 0.81 -0.75 4.39 5.17 3df3D1 THR 109 HB 0.03 0.09 0.16 -0.04 4.32 4.55 3df3D1 THR 109 HG23 0.09 0.01 -0.09 -0.04 1.22 1.19 3df3D1 ARG 110 H -0.29 0.24 0.12 -0.55 8.46 7.98 3df3D1 ARG 110 HA -0.15 0.26 0.47 -0.75 4.34 4.16 3df3D1 ARG 110 HB2 -0.29 -0.02 0.14 -0.04 1.90 1.69 3df3D1 ARG 110 HB3 -0.20 -0.00 -0.06 -0.04 1.80 1.50 3df3D1 ARG 110 HG2 -0.85 0.07 0.04 -0.04 1.67 0.90 3df3D1 ARG 110 HG3 -1.07 0.02 0.05 -0.04 1.67 0.63 3df3D1 ARG 110 HD2 -0.46 0.33 0.13 -0.04 3.22 3.18 3df3D1 ARG 110 HD3 -0.30 -0.09 -0.01 -0.04 3.22 2.78 3df3D1 ALA 111 H -0.04 0.15 -0.02 -0.55 8.40 7.96 3df3D1 ALA 111 HA 0.02 0.11 0.41 -0.75 4.34 4.13 3df3D1 ALA 111 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 3df3D1 GLU 112 H 0.05 0.09 -0.56 -0.55 8.60 7.64 3df3D1 GLU 112 HA 0.03 0.07 0.47 -0.75 4.29 4.11 3df3D1 GLU 112 HB2 0.05 -0.02 0.05 -0.04 2.09 2.13 3df3D1 GLU 112 HB3 0.09 0.11 -0.01 -0.04 1.99 2.13 3df3D1 GLU 112 HG2 0.05 0.03 -0.08 -0.04 2.34 2.30 3df3D1 GLU 112 HG3 0.02 0.02 0.08 -0.04 2.34 2.43 3df3D1 ALA 113 H 0.09 0.33 -0.47 -0.55 8.40 7.80 3df3D1 ALA 113 HA 0.11 0.02 0.35 -0.75 4.34 4.07 3df3D1 ALA 113 HB3 0.16 0.11 0.03 -0.04 1.41 1.67 3df3D1 ARG 114 H 0.06 0.35 -0.22 -0.55 8.46 8.10 3df3D1 ARG 114 HA 0.08 -0.03 0.36 -0.75 4.34 4.00 3df3D1 ARG 114 HB2 0.06 0.05 0.12 -0.04 1.90 2.09 3df3D1 ARG 114 HB3 0.06 0.20 0.19 -0.04 1.80 2.21 3df3D1 ARG 114 HG2 0.08 -0.13 -0.15 -0.04 1.67 1.44 3df3D1 ARG 114 HG3 0.07 -0.00 0.00 -0.04 1.67 1.71 3df3D1 ARG 114 HD2 0.09 -0.01 -0.13 -0.04 3.22 3.13 3df3D1 ARG 114 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.18 3df3D1 GLN 115 H 0.05 0.31 -0.16 -0.55 8.47 8.13 3df3D1 GLN 115 HA 0.17 -0.01 0.28 -0.75 4.36 4.05 3df3D1 GLN 115 HB2 -0.01 0.01 0.10 -0.04 2.15 2.20 3df3D1 GLN 115 HB3 -0.04 0.12 0.02 -0.04 2.02 2.07 3df3D1 GLN 115 HG2 -0.34 0.02 -0.14 -0.04 2.40 1.89 3df3D1 GLN 115 HG3 -0.83 -0.02 0.02 -0.04 2.39 1.52 3df3D1 GLN 115 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.87 3df3D1 GLN 115 HE22 -0.06 0.02 0.02 -0.04 7.69 7.63 3df3D1 LEU 116 H 0.04 0.26 -0.63 -0.55 8.37 7.49 3df3D1 LEU 116 HA 0.01 0.01 0.32 -0.75 4.35 3.93 3df3D1 LEU 116 HB2 0.05 0.31 0.08 -0.04 1.64 2.05 3df3D1 LEU 116 HB3 0.02 -0.03 -0.16 -0.04 1.64 1.43 3df3D1 LEU 116 HG 0.01 0.01 -0.02 -0.04 1.64 1.61 3df3D1 LEU 116 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.81 3df3D1 LEU 116 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 3df3D1 VAL 117 H 0.07 0.46 -0.08 -0.55 8.24 8.14 3df3D1 VAL 117 HA 0.03 0.00 0.33 -0.75 4.13 3.74 3df3D1 VAL 117 HB 0.07 -0.11 -0.05 -0.04 2.12 1.99 3df3D1 VAL 117 HG13 0.04 -0.05 -0.35 -0.04 0.97 0.56 3df3D1 VAL 117 HG23 0.08 0.06 0.03 -0.04 0.95 1.07 3df3D1 SER 118 H 0.10 0.42 -0.03 -0.55 8.46 8.40 3df3D1 SER 118 HA 0.03 0.17 0.47 -0.75 4.49 4.41 3df3D1 SER 118 HB2 0.07 -0.08 0.07 -0.04 3.95 3.97 3df3D1 SER 118 HB3 0.20 0.03 0.01 -0.04 3.93 4.13 3df3D1 HIS 119 H 0.28 0.55 -0.42 -0.55 8.41 8.28 3df3D1 HIS 119 HA 0.00 0.05 0.63 -0.75 4.63 4.56 3df3D1 HIS 119 HB2 0.00 0.16 0.15 -0.04 3.26 3.54 3df3D1 HIS 119 HB3 0.00 -0.07 0.19 -0.04 3.20 3.28 3df3D1 HIS 119 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 3df3D1 HIS 119 HE1 0.02 -0.07 -0.01 -0.04 7.75 7.65 3df3D1 LYS 120 H 0.03 0.34 -0.49 -0.55 8.42 7.75 3df3D1 LYS 120 HA 0.00 0.14 0.34 -0.75 4.32 4.06 3df3D1 LYS 120 HB2 0.01 0.01 -0.22 -0.04 1.87 1.63 3df3D1 LYS 120 HB3 -0.00 -0.07 0.24 -0.04 1.79 1.91 3df3D1 LYS 120 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.32 3df3D1 LYS 120 HG3 -0.01 0.03 -0.06 -0.04 1.46 1.39 3df3D1 LYS 120 HD2 -0.02 0.08 -0.03 -0.04 1.69 1.68 3df3D1 LYS 120 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 3df3D1 LYS 120 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 3df3D1 LYS 120 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3df3D1 ALA 121 H 0.03 0.59 -0.04 -0.55 8.40 8.43 3df3D1 ALA 121 HA -0.02 0.07 0.87 -0.75 4.34 4.51 3df3D1 ALA 121 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 3df3D1 ILE 122 H -0.02 0.22 0.06 -0.55 8.25 7.97 3df3D1 ILE 122 HA -0.08 0.29 0.96 -0.75 4.18 4.59 3df3D1 ILE 122 HB -0.03 -0.06 -0.07 -0.04 1.89 1.69 3df3D1 ILE 122 HG12 0.00 0.02 -0.37 -0.04 1.49 1.10 3df3D1 ILE 122 HG13 0.03 -0.01 -0.19 -0.04 1.21 1.00 3df3D1 ILE 122 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.84 3df3D1 ILE 122 HD13 -0.05 0.02 -0.49 -0.04 0.88 0.32 3df3D1 MET 123 H -0.05 0.35 -0.06 -0.55 8.47 8.16 3df3D1 MET 123 HA -0.07 -0.07 0.73 -0.75 4.52 4.35 3df3D1 MET 123 HB2 -0.04 0.61 -0.27 -0.04 2.15 2.42 3df3D1 MET 123 HB3 -0.04 -0.11 -0.17 -0.04 2.03 1.67 3df3D1 MET 123 HG2 -0.06 -0.13 -0.57 -0.04 2.63 1.84 3df3D1 MET 123 HG3 -0.04 -0.07 -0.13 -0.04 2.56 2.28 3df3D1 MET 123 HE3 -0.04 -0.06 -0.15 -0.04 2.10 1.81 3df3D1 VAL 124 H -0.13 0.02 0.01 -0.55 8.24 7.59 3df3D1 VAL 124 HA -0.02 0.33 0.63 -0.75 4.13 4.31 3df3D1 VAL 124 HB -0.22 -0.01 -0.02 -0.04 2.12 1.83 3df3D1 VAL 124 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 3df3D1 VAL 124 HG23 -0.09 -0.01 -0.08 -0.04 0.95 0.73 3df3D1 ASN 125 H 0.02 0.20 0.34 -0.55 8.53 8.54 3df3D1 ASN 125 HA 0.02 -0.03 0.41 -0.75 4.76 4.41 3df3D1 ASN 125 HB2 0.02 -0.03 -0.24 -0.04 2.88 2.60 3df3D1 ASN 125 HB3 0.02 0.02 0.25 -0.04 2.79 3.04 3df3D1 ASN 125 HD21 0.04 0.02 0.01 -0.04 7.03 7.05 3df3D1 ASN 125 HD22 0.03 -0.00 0.06 -0.04 7.74 7.79 3df3D1 GLY 126 H -0.00 0.22 -0.36 -0.55 8.43 7.74 3df3D1 GLY 126 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 3df3D1 GLY 126 HA3 -0.00 0.07 0.77 -0.51 4.01 4.34 3df3D1 ARG 127 H -0.01 0.18 -0.01 -0.55 8.46 8.07 3df3D1 ARG 127 HA -0.02 -0.06 0.32 -0.75 4.34 3.84 3df3D1 ARG 127 HB2 -0.01 0.06 0.02 -0.04 1.90 1.92 3df3D1 ARG 127 HB3 -0.02 0.08 -0.01 -0.04 1.80 1.80 3df3D1 ARG 127 HG2 0.00 -0.01 0.05 -0.04 1.67 1.66 3df3D1 ARG 127 HG3 -0.00 -0.03 0.08 -0.04 1.67 1.67 3df3D1 ARG 127 HD2 0.00 -0.03 0.11 -0.04 3.22 3.26 3df3D1 ARG 127 HD3 0.01 0.04 0.07 -0.04 3.22 3.29 3df3D1 VAL 128 H -0.03 0.03 0.18 -0.55 8.24 7.88 3df3D1 VAL 128 HA -0.05 0.15 0.90 -0.75 4.13 4.37 3df3D1 VAL 128 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 3df3D1 VAL 128 HG13 -0.02 -0.04 0.04 -0.04 0.97 0.92 3df3D1 VAL 128 HG23 -0.03 0.13 -0.01 -0.04 0.95 1.00 3df3D1 VAL 129 H -0.07 0.59 0.22 -0.55 8.24 8.44 3df3D1 VAL 129 HA -0.06 0.16 0.85 -0.75 4.13 4.32 3df3D1 VAL 129 HB -0.19 -0.02 -0.08 -0.04 2.12 1.80 3df3D1 VAL 129 HG13 -0.18 -0.11 0.03 -0.04 0.97 0.68 3df3D1 VAL 129 HG23 -0.37 0.04 -0.29 -0.04 0.95 0.29 3df3D1 ASN 130 H -0.00 0.10 0.09 -0.55 8.53 8.16 3df3D1 ASN 130 HA 0.02 0.29 0.25 -0.75 4.76 4.57 3df3D1 ASN 130 HB2 0.01 0.09 0.33 -0.04 2.88 3.26 3df3D1 ASN 130 HB3 0.00 0.03 -0.04 -0.04 2.79 2.75 3df3D1 ASN 130 HD21 0.00 -0.04 0.00 -0.04 7.03 6.96 3df3D1 ASN 130 HD22 -0.01 0.05 0.12 -0.04 7.74 7.87 3df3D1 ILE 131 H 0.04 0.17 -0.03 -0.55 8.25 7.88 3df3D1 ILE 131 HA 0.07 0.24 0.98 -0.75 4.18 4.72 3df3D1 ILE 131 HB 0.19 -0.02 0.19 -0.04 1.89 2.22 3df3D1 ILE 131 HG12 0.06 0.13 -0.14 -0.04 1.49 1.51 3df3D1 ILE 131 HG13 0.07 -0.25 -0.07 -0.04 1.21 0.92 3df3D1 ILE 131 HG23 0.09 -0.02 -0.02 -0.04 0.93 0.93 3df3D1 ILE 131 HD13 0.13 0.03 0.00 -0.04 0.88 1.00 3df3D1 ALA 132 H 0.08 0.28 0.07 -0.55 8.40 8.29 3df3D1 ALA 132 HA 0.11 0.04 0.36 -0.75 4.34 4.09 3df3D1 ALA 132 HB3 0.09 0.04 0.10 -0.04 1.41 1.60 3df3D1 SER 133 H 0.11 0.00 -0.43 -0.55 8.46 7.60 3df3D1 SER 133 HA 0.17 0.19 0.60 -0.75 4.49 4.70 3df3D1 SER 133 HB2 0.09 0.05 0.06 -0.04 3.95 4.11 3df3D1 SER 133 HB3 0.10 -0.02 0.02 -0.04 3.93 3.99 3df3D1 TYR 134 H 0.22 0.48 -0.27 -0.55 8.29 8.17 3df3D1 TYR 134 HA 0.04 -0.02 0.37 -0.75 4.56 4.20 3df3D1 TYR 134 HB2 0.03 -0.10 0.16 -0.04 3.06 3.12 3df3D1 TYR 134 HB3 0.04 -0.02 0.09 -0.04 2.98 3.04 3df3D1 TYR 134 HD2 0.01 -0.05 -0.35 -0.04 7.15 6.72 3df3D1 TYR 134 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.68 3df3D1 GLN 135 H -0.43 0.07 0.17 -0.55 8.47 7.73 3df3D1 GLN 135 HA 0.01 0.33 0.65 -0.75 4.36 4.59 3df3D1 GLN 135 HB2 -0.07 -0.02 0.09 -0.04 2.15 2.11 3df3D1 GLN 135 HB3 -0.15 -0.07 0.07 -0.04 2.02 1.83 3df3D1 GLN 135 HG2 -0.03 -0.07 -0.06 -0.04 2.40 2.20 3df3D1 GLN 135 HG3 -0.05 0.08 -0.11 -0.04 2.39 2.27 3df3D1 GLN 135 HE21 -0.12 0.26 0.05 -0.04 6.97 7.12 3df3D1 GLN 135 HE22 -0.05 -0.10 0.03 -0.04 7.69 7.54 3df3D1 VAL 136 H -0.01 0.76 0.22 -0.55 8.24 8.66 3df3D1 VAL 136 HA 0.11 0.04 0.88 -0.75 4.13 4.40 3df3D1 VAL 136 HB -0.18 0.04 -0.07 -0.04 2.12 1.87 3df3D1 VAL 136 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.92 3df3D1 VAL 136 HG23 -0.21 0.08 0.02 -0.04 0.95 0.80 3df3D1 SER 137 H -0.04 0.07 0.14 -0.55 8.46 8.08 3df3D1 SER 137 HA -0.10 0.10 0.53 -0.75 4.49 4.26 3df3D1 SER 137 HB2 0.02 0.04 0.15 -0.04 3.95 4.12 3df3D1 SER 137 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.90 3df3D1 PRO 138 HA 0.84 0.29 0.45 -0.51 4.44 5.50 3df3D1 PRO 138 HB2 0.19 0.20 0.22 -0.04 2.28 2.85 3df3D1 PRO 138 HB3 0.31 -0.12 0.12 -0.04 2.02 2.29 3df3D1 PRO 138 HG2 0.11 -0.00 0.05 -0.04 2.03 2.14 3df3D1 PRO 138 HG3 0.12 -0.03 0.11 -0.04 2.03 2.18 3df3D1 PRO 138 HD2 0.07 0.03 0.21 -0.04 3.68 3.95 3df3D1 PRO 138 HD3 0.16 0.10 0.15 -0.04 3.65 4.02 3df3D1 ASN 139 H 0.24 0.79 0.19 -0.55 8.53 9.21 3df3D1 ASN 139 HA 0.11 -0.06 0.33 -0.75 4.76 4.39 3df3D1 ASN 139 HB2 0.08 0.16 0.20 -0.04 2.88 3.28 3df3D1 ASN 139 HB3 0.07 -0.09 0.07 -0.04 2.79 2.80 3df3D1 ASN 139 HD21 0.07 -0.06 -0.10 -0.04 7.03 6.90 3df3D1 ASN 139 HD22 0.07 0.08 -0.15 -0.04 7.74 7.70 3df3D1 ASP 140 H 0.13 0.48 -0.90 -0.55 8.40 7.57 3df3D1 ASP 140 HA 0.07 -0.03 0.36 -0.75 4.63 4.28 3df3D1 ASP 140 HB2 0.04 0.12 -0.05 -0.04 2.71 2.77 3df3D1 ASP 140 HB3 0.05 -0.14 0.01 -0.04 2.70 2.58 3df3D1 VAL 141 H 0.06 -0.03 0.26 -0.55 8.24 7.98 3df3D1 VAL 141 HA 0.10 0.49 0.98 -0.75 4.13 4.94 3df3D1 VAL 141 HB 0.06 -0.06 -0.06 -0.04 2.12 2.01 3df3D1 VAL 141 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 3df3D1 VAL 141 HG23 0.03 -0.01 0.18 -0.04 0.95 1.11 3df3D1 VAL 142 H 0.13 0.85 0.24 -0.55 8.24 8.91 3df3D1 VAL 142 HA 0.06 0.04 0.68 -0.75 4.13 4.16 3df3D1 VAL 142 HB 0.23 0.02 0.13 -0.04 2.12 2.45 3df3D1 VAL 142 HG13 0.19 0.01 -0.13 -0.04 0.97 1.00 3df3D1 VAL 142 HG23 0.14 0.02 -0.16 -0.04 0.95 0.91 3df3D1 SER 143 H 0.02 0.30 -0.01 -0.55 8.46 8.22 3df3D1 SER 143 HA 0.00 0.39 0.84 -0.75 4.49 4.97 3df3D1 SER 143 HB2 -0.03 0.03 0.18 -0.04 3.95 4.09 3df3D1 SER 143 HB3 0.01 -0.13 0.06 -0.04 3.93 3.82 3df3D1 ILE 144 H -0.13 0.28 0.25 -0.55 8.25 8.11 3df3D1 ILE 144 HA -0.19 0.24 1.04 -0.75 4.18 4.52 3df3D1 ILE 144 HB -0.24 -0.04 0.08 -0.04 1.89 1.65 3df3D1 ILE 144 HG12 -0.75 0.06 -0.16 -0.04 1.49 0.60 3df3D1 ILE 144 HG13 -0.83 0.15 -0.23 -0.04 1.21 0.26 3df3D1 ILE 144 HG23 -0.19 0.03 -0.02 -0.04 0.93 0.71 3df3D1 ILE 144 HD13 -1.09 -0.02 -0.03 -0.04 0.88 -0.31 3df3D1 ARG 145 H -0.09 0.71 0.21 -0.55 8.46 8.73 3df3D1 ARG 145 HA -0.05 0.06 0.40 -0.75 4.34 4.00 3df3D1 ARG 145 HB2 -0.04 -0.04 0.21 -0.04 1.90 1.98 3df3D1 ARG 145 HB3 -0.03 -0.12 0.08 -0.04 1.80 1.69 3df3D1 ARG 145 HG2 -0.04 -0.00 -0.30 -0.04 1.67 1.28 3df3D1 ARG 145 HG3 -0.02 0.44 0.26 -0.04 1.67 2.31 3df3D1 ARG 145 HD2 -0.04 -0.04 -0.16 -0.04 3.22 2.94 3df3D1 ARG 145 HD3 -0.03 0.07 -0.10 -0.04 3.22 3.12 3df3D1 GLU 146 H -0.03 0.20 0.23 -0.55 8.60 8.44 3df3D1 GLU 146 HA -0.03 0.12 0.39 -0.75 4.29 4.01 3df3D1 GLU 146 HB2 -0.02 0.02 -0.02 -0.04 2.09 2.03 3df3D1 GLU 146 HB3 -0.02 0.04 0.15 -0.04 1.99 2.12 3df3D1 GLU 146 HG2 -0.02 0.02 0.07 -0.04 2.34 2.38 3df3D1 GLU 146 HG3 -0.02 0.07 0.17 -0.04 2.34 2.52 3df3D1 LYS 147 H -0.03 0.03 -0.58 -0.55 8.42 7.29 3df3D1 LYS 147 HA -0.02 0.21 0.78 -0.75 4.32 4.54 3df3D1 LYS 147 HB2 -0.01 0.03 0.15 -0.04 1.87 1.99 3df3D1 LYS 147 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 3df3D1 LYS 147 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.41 3df3D1 LYS 147 HG3 -0.02 -0.08 -0.06 -0.04 1.46 1.26 3df3D1 LYS 147 HD2 -0.01 0.03 -0.36 -0.04 1.69 1.31 3df3D1 LYS 147 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 3df3D1 LYS 147 HE2 -0.00 0.08 -0.01 -0.04 2.99 3.02 3df3D1 LYS 147 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 3df3D1 ALA 148 H -0.04 0.72 -0.15 -0.55 8.40 8.38 3df3D1 ALA 148 HA -0.03 0.17 0.85 -0.75 4.34 4.58 3df3D1 ALA 148 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 3df3D1 LYS 149 H -0.07 0.56 0.06 -0.55 8.42 8.42 3df3D1 LYS 149 HA -0.09 0.01 0.30 -0.75 4.32 3.78 3df3D1 LYS 149 HB2 -0.05 0.00 0.01 -0.04 1.87 1.80 3df3D1 LYS 149 HB3 -0.10 0.03 0.03 -0.04 1.79 1.70 3df3D1 LYS 149 HG2 -0.06 0.17 -0.08 -0.04 1.46 1.45 3df3D1 LYS 149 HG3 -0.04 0.06 -0.11 -0.04 1.46 1.34 3df3D1 LYS 149 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.58 3df3D1 LYS 149 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.52 3df3D1 LYS 149 HE2 -0.07 -0.03 -0.04 -0.04 2.99 2.81 3df3D1 LYS 149 HE3 -0.05 0.15 -0.06 -0.04 2.99 2.99 3df3D1 LYS 150 H -0.03 0.04 -1.12 -0.55 8.42 6.76 3df3D1 LYS 150 HA -0.01 0.17 0.83 -0.75 4.32 4.56 3df3D1 LYS 150 HB2 -0.02 0.02 -0.07 -0.04 1.87 1.77 3df3D1 LYS 150 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 3df3D1 LYS 150 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 3df3D1 LYS 150 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.35 3df3D1 LYS 150 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 3df3D1 LYS 150 HD3 -0.01 0.07 0.02 -0.04 1.68 1.72 3df3D1 LYS 150 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 3df3D1 LYS 150 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3df3D1 GLN 151 H -0.01 0.27 -0.11 -0.55 8.47 8.07 3df3D1 GLN 151 HA -0.01 0.18 0.67 -0.75 4.36 4.45 3df3D1 GLN 151 HB2 -0.02 -0.06 -0.02 -0.04 2.15 2.01 3df3D1 GLN 151 HB3 -0.01 -0.26 0.20 -0.04 2.02 1.91 3df3D1 GLN 151 HG2 -0.01 0.06 0.04 -0.04 2.40 2.45 3df3D1 GLN 151 HG3 -0.02 0.08 -0.53 -0.04 2.39 1.88 3df3D1 GLN 151 HE21 -0.03 0.02 0.04 -0.04 6.97 6.96 3df3D1 GLN 151 HE22 -0.02 -0.22 0.06 -0.04 7.69 7.48 3df3D1 SER 152 H -0.01 0.14 0.16 -0.55 8.46 8.21 3df3D1 SER 152 HA 0.00 0.19 0.63 -0.75 4.49 4.56 3df3D1 SER 152 HB2 -0.00 0.08 0.10 -0.04 3.95 4.09 3df3D1 SER 152 HB3 -0.00 -0.04 0.21 -0.04 3.93 4.06 3df3D1 ARG 153 H -0.00 0.12 0.11 -0.55 8.46 8.13 3df3D1 ARG 153 HA 0.01 0.07 0.37 -0.75 4.34 4.03 3df3D1 ARG 153 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 3df3D1 ARG 153 HB3 -0.00 0.03 0.14 -0.04 1.80 1.92 3df3D1 ARG 153 HG2 -0.01 0.03 0.08 -0.04 1.67 1.72 3df3D1 ARG 153 HG3 -0.00 -0.24 0.05 -0.04 1.67 1.43 3df3D1 ARG 153 HD2 -0.02 0.08 -0.04 -0.04 3.22 3.20 3df3D1 ARG 153 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.07 3df3D1 VAL 154 H 0.00 0.09 -0.28 -0.55 8.24 7.50 3df3D1 VAL 154 HA 0.04 -0.02 0.27 -0.75 4.13 3.68 3df3D1 VAL 154 HB -0.00 0.10 -0.07 -0.04 2.12 2.10 3df3D1 VAL 154 HG13 -0.05 0.04 -0.11 -0.04 0.97 0.82 3df3D1 VAL 154 HG23 -0.01 -0.06 -0.21 -0.04 0.95 0.63 3df3D1 LYS 155 H 0.02 0.23 -0.34 -0.55 8.42 7.77 3df3D1 LYS 155 HA 0.04 0.12 0.57 -0.75 4.32 4.30 3df3D1 LYS 155 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 3df3D1 LYS 155 HB3 0.01 0.05 0.08 -0.04 1.79 1.90 3df3D1 LYS 155 HG2 0.01 0.19 0.22 -0.04 1.46 1.83 3df3D1 LYS 155 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 3df3D1 LYS 155 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 3df3D1 LYS 155 HD3 0.00 -0.06 0.06 -0.04 1.68 1.64 3df3D1 LYS 155 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 3df3D1 LYS 155 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 3df3D1 ALA 156 H 0.01 0.47 0.06 -0.55 8.40 8.39 3df3D1 ALA 156 HA 0.00 -0.00 0.35 -0.75 4.34 3.94 3df3D1 ALA 156 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 3df3D1 ALA 157 H 0.02 0.49 -0.48 -0.55 8.40 7.89 3df3D1 ALA 157 HA -0.00 -0.03 0.39 -0.75 4.34 3.94 3df3D1 ALA 157 HB3 0.03 0.07 -0.27 -0.04 1.41 1.20 3df3D1 LEU 158 H 0.03 0.28 -0.13 -0.55 8.37 8.01 3df3D1 LEU 158 HA -0.10 0.01 0.28 -0.75 4.35 3.79 3df3D1 LEU 158 HB2 0.03 0.04 0.13 -0.04 1.64 1.80 3df3D1 LEU 158 HB3 -0.02 -0.09 0.09 -0.04 1.64 1.58 3df3D1 LEU 158 HG 0.16 0.02 -0.17 -0.04 1.64 1.61 3df3D1 LEU 158 HD13 0.24 -0.00 -0.00 -0.04 0.93 1.12 3df3D1 LEU 158 HD23 -0.18 -0.03 0.08 -0.04 0.89 0.72 3df3D1 GLU 159 H -0.02 0.21 -1.17 -0.55 8.60 7.07 3df3D1 GLU 159 HA -0.03 -0.00 0.44 -0.75 4.29 3.95 3df3D1 GLU 159 HB2 -0.01 0.00 0.04 -0.04 2.09 2.08 3df3D1 GLU 159 HB3 -0.01 0.19 0.23 -0.04 1.99 2.35 3df3D1 GLU 159 HG2 -0.02 -0.01 -0.19 -0.04 2.34 2.08 3df3D1 GLU 159 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 3df3D1 LEU 160 H -0.03 0.00 0.12 -0.55 8.37 7.92 3df3D1 LEU 160 HA -0.03 -0.06 0.40 -0.75 4.35 3.90 3df3D1 LEU 160 HB2 -0.02 0.08 0.10 -0.04 1.64 1.76 3df3D1 LEU 160 HB3 -0.01 -0.10 0.17 -0.04 1.64 1.66 3df3D1 LEU 160 HG 0.01 -0.02 0.08 -0.04 1.64 1.66 3df3D1 LEU 160 HD13 -0.01 -0.09 0.21 -0.04 0.93 1.00 3df3D1 LEU 160 HD23 -0.06 0.06 -0.06 -0.04 0.89 0.79 3df3D1 ALA 161 H -0.08 0.16 -1.34 -0.55 8.40 6.59 3df3D1 ALA 161 HA -0.17 0.10 0.33 -0.75 4.34 3.85 3df3D1 ALA 161 HB3 -0.15 0.03 0.05 -0.04 1.41 1.29 3df3D1 GLU 162 H -0.07 0.41 -0.00 -0.55 8.60 8.39 3df3D1 GLU 162 HA -0.07 0.17 0.65 -0.75 4.29 4.29 3df3D1 GLU 162 HB2 -0.06 -0.05 0.12 -0.04 2.09 2.06 3df3D1 GLU 162 HB3 -0.05 0.07 0.18 -0.04 1.99 2.14 3df3D1 GLU 162 HG2 -0.04 -0.01 -0.26 -0.04 2.34 2.00 3df3D1 GLU 162 HG3 -0.03 -0.08 -0.02 -0.04 2.34 2.17 3df3D1 GLN 163 H -0.05 0.07 -0.28 -0.55 8.47 7.66 3df3D1 GLN 163 HA -0.02 0.01 0.46 -0.75 4.36 4.05 3df3D1 GLN 163 HB2 -0.02 0.05 0.14 -0.04 2.15 2.28 3df3D1 GLN 163 HB3 -0.01 -0.05 0.18 -0.04 2.02 2.10 3df3D1 GLN 163 HG2 -0.02 -0.02 -0.04 -0.04 2.40 2.28 3df3D1 GLN 163 HG3 -0.03 0.12 -0.06 -0.04 2.39 2.39 3df3D1 GLN 163 HE21 -0.00 -0.06 0.00 -0.04 6.97 6.87 3df3D1 GLN 163 HE22 -0.01 0.05 0.04 -0.04 7.69 7.73 3df3D1 ARG 164 H -0.05 0.26 -1.24 -0.55 8.46 6.87 3df3D1 ARG 164 HA -0.01 -0.04 0.64 -0.75 4.34 4.17 3df3D1 ARG 164 HB2 -0.03 0.02 -0.17 -0.04 1.90 1.68 3df3D1 ARG 164 HB3 -0.09 0.17 -0.01 -0.04 1.80 1.83 3df3D1 ARG 164 HG2 -0.06 -0.01 0.00 -0.04 1.67 1.56 3df3D1 ARG 164 HG3 -0.03 -0.08 0.09 -0.04 1.67 1.61 3df3D1 ARG 164 HD2 0.11 -0.09 0.05 -0.04 3.22 3.26 3df3D1 ARG 164 HD3 0.05 -0.05 0.15 -0.04 3.22 3.32 3df3D1 GLU 165 H -0.02 0.01 0.12 -0.55 8.60 8.16 3df3D1 GLU 165 HA -0.04 -0.06 0.40 -0.75 4.29 3.83 3df3D1 GLU 165 HB2 -0.01 -0.08 0.16 -0.04 2.09 2.12 3df3D1 GLU 165 HB3 -0.03 -0.00 0.10 -0.04 1.99 2.02 3df3D1 GLU 165 HG2 -0.04 0.21 -0.07 -0.04 2.34 2.40 3df3D1 GLU 165 HG3 -0.03 -0.11 0.17 -0.04 2.34 2.32 3df3D1 LYS 166 H -0.07 -0.04 0.25 -0.55 8.42 8.01 3df3D1 LYS 166 HA -0.15 0.26 0.76 -0.75 4.32 4.43 3df3D1 LYS 166 HB2 -0.09 -0.10 0.18 -0.04 1.87 1.82 3df3D1 LYS 166 HB3 -0.14 0.00 0.11 -0.04 1.79 1.72 3df3D1 LYS 166 HG2 -0.08 0.04 0.10 -0.04 1.46 1.48 3df3D1 LYS 166 HG3 -0.09 -0.11 0.08 -0.04 1.46 1.31 3df3D1 LYS 166 HD2 -0.15 -0.05 0.11 -0.04 1.69 1.56 3df3D1 LYS 166 HD3 -0.13 0.28 0.04 -0.04 1.68 1.83 3df3D1 LYS 166 HE2 -0.09 -0.10 0.04 -0.04 2.99 2.80 3df3D1 LYS 166 HE3 -0.11 -0.03 -0.03 -0.04 2.99 2.78 3df3D1 PRO 167 HA -0.45 0.16 0.50 -0.51 4.44 4.13 3df3D1 PRO 167 HB2 -0.93 -0.39 0.27 -0.04 2.28 1.19 3df3D1 PRO 167 HB3 -0.63 0.16 0.17 -0.04 2.02 1.68 3df3D1 PRO 167 HG2 -0.33 0.01 0.04 -0.04 2.03 1.71 3df3D1 PRO 167 HG3 -0.36 0.07 0.11 -0.04 2.03 1.81 3df3D1 PRO 167 HD2 -0.21 0.03 0.25 -0.04 3.68 3.71 3df3D1 PRO 167 HD3 -0.27 0.29 0.25 -0.04 3.65 3.89 3df3D1 THR 168 H -0.82 -0.14 0.25 -0.55 8.28 7.03 3df3D1 THR 168 HA -0.14 0.11 0.47 -0.75 4.39 4.09 3df3D1 THR 168 HB 0.14 -0.08 -0.05 -0.04 4.32 4.29 3df3D1 THR 168 HG23 -0.00 0.07 0.15 -0.04 1.22 1.40 3df3D1 TRP 169 H -0.77 0.07 0.19 -0.55 7.97 6.91 3df3D1 TRP 169 HA -0.14 0.18 0.87 -0.75 4.62 4.77 3df3D1 TRP 169 HB2 -0.27 0.25 0.07 -0.04 3.23 3.23 3df3D1 TRP 169 HB3 -0.14 -0.06 -0.09 -0.04 3.23 2.91 3df3D1 TRP 169 HD1 -1.15 0.02 -0.10 -0.04 7.22 5.95 3df3D1 TRP 169 HE1 -0.06 0.05 -0.09 -0.04 10.20 10.05 3df3D1 TRP 169 HE3 -0.07 -0.10 -0.01 -0.04 7.59 7.36 3df3D1 TRP 169 HZ2 0.02 0.04 -0.02 -0.04 7.44 7.44 3df3D1 TRP 169 HZ3 -0.03 0.48 0.07 -0.04 7.13 7.61 3df3D1 TRP 169 HH2 -0.01 0.08 0.04 -0.04 7.19 7.27 3df3D1 LEU 170 H -0.42 0.19 -0.13 -0.55 8.37 7.46 3df3D1 LEU 170 HA -0.18 -0.19 0.68 -0.75 4.35 3.89 3df3D1 LEU 170 HB2 -0.19 0.21 0.02 -0.04 1.64 1.65 3df3D1 LEU 170 HB3 -0.41 0.07 -0.06 -0.04 1.64 1.20 3df3D1 LEU 170 HG -0.99 -0.31 -0.00 -0.04 1.64 0.29 3df3D1 LEU 170 HD13 -0.34 0.04 -0.18 -0.04 0.93 0.41 3df3D1 LEU 170 HD23 -0.46 0.04 -0.14 -0.04 0.89 0.29 3df3D1 GLU 171 H -0.08 0.45 0.17 -0.55 8.60 8.60 3df3D1 GLU 171 HA -0.12 0.21 0.95 -0.75 4.29 4.58 3df3D1 GLU 171 HB2 -0.03 -0.09 0.19 -0.04 2.09 2.12 3df3D1 GLU 171 HB3 -0.05 0.04 -0.00 -0.04 1.99 1.95 3df3D1 GLU 171 HG2 -0.06 0.09 -0.15 -0.04 2.34 2.19 3df3D1 GLU 171 HG3 -0.06 -0.12 -0.22 -0.04 2.34 1.90 3df3D1 VAL 172 H -0.13 0.25 0.11 -0.55 8.24 7.91 3df3D1 VAL 172 HA -0.06 0.14 0.95 -0.75 4.13 4.41 3df3D1 VAL 172 HB -0.22 0.03 0.05 -0.04 2.12 1.94 3df3D1 VAL 172 HG13 -0.18 -0.00 0.08 -0.04 0.97 0.82 3df3D1 VAL 172 HG23 -0.26 0.04 -0.14 -0.04 0.95 0.55 3df3D1 ASP 173 H 0.01 0.59 0.18 -0.55 8.40 8.63 3df3D1 ASP 173 HA -0.02 0.17 0.97 -0.75 4.63 5.00 3df3D1 ASP 173 HB2 -0.00 0.08 -0.08 -0.04 2.71 2.66 3df3D1 ASP 173 HB3 0.02 -0.05 0.14 -0.04 2.70 2.77 3df3D1 ALA 174 H -0.01 0.28 0.13 -0.55 8.40 8.25 3df3D1 ALA 174 HA 0.09 0.14 0.53 -0.75 4.34 4.36 3df3D1 ALA 174 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 3df3D1 GLY 175 H 0.01 0.06 -0.16 -0.55 8.43 7.80 3df3D1 GLY 175 HA2 0.01 0.12 0.40 -0.51 4.01 4.03 3df3D1 GLY 175 HA3 0.01 0.02 0.28 -0.51 4.01 3.80 3df3D1 LYS 176 H 0.03 0.13 -0.46 -0.55 8.42 7.57 3df3D1 LYS 176 HA 0.01 0.22 0.79 -0.75 4.32 4.59 3df3D1 LYS 176 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.78 3df3D1 LYS 176 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 3df3D1 LYS 176 HG2 0.01 0.15 -0.22 -0.04 1.46 1.35 3df3D1 LYS 176 HG3 0.01 -0.13 -0.33 -0.04 1.46 0.97 3df3D1 LYS 176 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 3df3D1 LYS 176 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 3df3D1 LYS 176 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3df3D1 LYS 176 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 3df3D1 MET 177 H 0.06 0.08 -0.07 -0.55 8.47 8.00 3df3D1 MET 177 HA 0.18 0.06 0.38 -0.75 4.52 4.38 3df3D1 MET 177 HB2 -0.04 0.12 0.10 -0.04 2.15 2.29 3df3D1 MET 177 HB3 -0.14 -0.05 0.21 -0.04 2.03 2.00 3df3D1 MET 177 HG2 0.00 -0.04 -0.36 -0.04 2.63 2.19 3df3D1 MET 177 HG3 -0.04 -0.06 -0.05 -0.04 2.56 2.37 3df3D1 MET 177 HE3 -0.01 0.02 0.06 -0.04 2.10 2.12 3df3D1 GLU 178 H 0.11 0.23 -0.04 -0.55 8.60 8.34 3df3D1 GLU 178 HA 0.11 0.21 0.77 -0.75 4.29 4.63 3df3D1 GLU 178 HB2 0.05 -0.07 -0.02 -0.04 2.09 2.01 3df3D1 GLU 178 HB3 0.06 -0.07 -0.05 -0.04 1.99 1.89 3df3D1 GLU 178 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.24 3df3D1 GLU 178 HG3 0.03 0.21 -0.23 -0.04 2.34 2.31 3df3D1 GLY 179 H 0.11 0.02 -0.15 -0.55 8.43 7.87 3df3D1 GLY 179 HA2 0.03 0.14 0.79 -0.51 4.01 4.46 3df3D1 GLY 179 HA3 0.11 0.15 0.30 -0.51 4.01 4.05 3df3D1 THR 180 H 0.02 0.72 0.24 -0.55 8.28 8.71 3df3D1 THR 180 HA 0.10 0.24 0.62 -0.75 4.39 4.59 3df3D1 THR 180 HB 0.01 -0.19 0.19 -0.04 4.32 4.29 3df3D1 THR 180 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 3df3D1 PHE 181 H 0.23 0.57 0.01 -0.55 8.34 8.60 3df3D1 PHE 181 HA 0.09 0.16 0.86 -0.75 4.62 4.98 3df3D1 PHE 181 HB2 0.10 0.04 -0.10 -0.04 3.15 3.15 3df3D1 PHE 181 HB3 0.10 -0.11 0.10 -0.04 3.06 3.11 3df3D1 PHE 181 HD2 0.15 -0.16 -0.19 -0.04 7.28 7.05 3df3D1 PHE 181 HE2 0.22 -0.08 -0.25 -0.04 7.38 7.23 3df3D1 PHE 181 HZ 0.05 -0.06 -0.15 -0.04 7.32 7.12 3df3D1 LYS 182 H -0.05 0.08 -0.11 -0.55 8.42 7.79 3df3D1 LYS 182 HA 0.05 -0.06 0.31 -0.75 4.32 3.87 3df3D1 LYS 182 HB2 -0.03 0.08 -0.15 -0.04 1.87 1.73 3df3D1 LYS 182 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.72 3df3D1 LYS 182 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 3df3D1 LYS 182 HG3 -0.05 -0.10 -0.18 -0.04 1.46 1.08 3df3D1 LYS 182 HD2 -0.06 -0.00 -0.25 -0.04 1.69 1.34 3df3D1 LYS 182 HD3 -0.09 -0.07 -0.39 -0.04 1.68 1.09 3df3D1 LYS 182 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3df3D1 LYS 182 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.83 3df3D1 ARG 183 H -0.01 0.37 0.13 -0.55 8.46 8.40 3df3D1 ARG 183 HA 0.13 0.13 0.71 -0.75 4.34 4.55 3df3D1 ARG 183 HB2 0.03 -0.09 0.16 -0.04 1.90 1.96 3df3D1 ARG 183 HB3 0.05 0.05 0.02 -0.04 1.80 1.88 3df3D1 ARG 183 HG2 0.04 -0.02 -0.05 -0.04 1.67 1.60 3df3D1 ARG 183 HG3 0.05 -0.11 -0.10 -0.04 1.67 1.47 3df3D1 ARG 183 HD2 0.10 0.08 -0.28 -0.04 3.22 3.08 3df3D1 ARG 183 HD3 0.03 0.00 -0.06 -0.04 3.22 3.16 3df3D1 LYS 184 H 0.04 0.05 0.12 -0.55 8.42 8.07 3df3D1 LYS 184 HA -0.03 0.18 0.36 -0.75 4.32 4.08 3df3D1 LYS 184 HB2 -0.04 -0.09 0.04 -0.04 1.87 1.74 3df3D1 LYS 184 HB3 -0.10 0.06 -0.11 -0.04 1.79 1.60 3df3D1 LYS 184 HG2 0.09 -0.03 0.06 -0.04 1.46 1.54 3df3D1 LYS 184 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.38 3df3D1 LYS 184 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 3df3D1 LYS 184 HD3 0.14 0.11 -0.03 -0.04 1.68 1.85 3df3D1 LYS 184 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 3df3D1 LYS 184 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.86 3df3D1 PRO 185 HA -1.12 0.01 0.48 -0.51 4.44 3.29 3df3D1 PRO 185 HB2 -1.31 0.10 -0.01 -0.04 2.28 1.01 3df3D1 PRO 185 HB3 -3.63 0.04 0.06 -0.04 2.02 -1.55 3df3D1 PRO 185 HG2 -0.44 -0.06 0.11 -0.04 2.03 1.60 3df3D1 PRO 185 HG3 -0.46 0.09 0.07 -0.04 2.03 1.69 3df3D1 PRO 185 HD2 -0.23 0.02 0.14 -0.04 3.68 3.58 3df3D1 PRO 185 HD3 -0.54 0.22 0.12 -0.04 3.65 3.41 3df3D1 GLU 186 H -0.17 0.17 0.12 -0.55 8.60 8.18 3df3D1 GLU 186 HA -0.11 0.01 0.25 -0.75 4.29 3.69 3df3D1 GLU 186 HB2 -0.02 0.12 0.10 -0.04 2.09 2.25 3df3D1 GLU 186 HB3 -0.02 -0.15 -0.09 -0.04 1.99 1.69 3df3D1 GLU 186 HG2 -0.04 0.07 0.03 -0.04 2.34 2.36 3df3D1 GLU 186 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 3df3D1 ARG 187 H -0.06 0.08 0.11 -0.55 8.46 8.04 3df3D1 ARG 187 HA -0.05 0.13 0.33 -0.75 4.34 4.00 3df3D1 ARG 187 HB2 -0.03 0.00 0.16 -0.04 1.90 1.99 3df3D1 ARG 187 HB3 -0.02 -0.10 0.19 -0.04 1.80 1.82 3df3D1 ARG 187 HG2 -0.01 0.00 -0.00 -0.04 1.67 1.62 3df3D1 ARG 187 HG3 -0.01 0.04 -0.22 -0.04 1.67 1.43 3df3D1 ARG 187 HD2 -0.02 0.03 0.05 -0.04 3.22 3.24 3df3D1 ARG 187 HD3 -0.02 -0.05 0.04 -0.04 3.22 3.16 3df3D1 SER 188 H -0.01 0.05 -0.07 -0.55 8.46 7.88 3df3D1 SER 188 HA 0.01 0.05 0.36 -0.75 4.49 4.16 3df3D1 SER 188 HB2 0.02 0.10 -0.01 -0.04 3.95 4.02 3df3D1 SER 188 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 3df3D1 ASP 189 H 0.05 0.01 -0.19 -0.55 8.40 7.73 3df3D1 ASP 189 HA 0.10 0.10 0.33 -0.75 4.63 4.41 3df3D1 ASP 189 HB2 0.32 0.06 0.13 -0.04 2.71 3.17 3df3D1 ASP 189 HB3 0.12 -0.01 0.06 -0.04 2.70 2.84 3df3D1 LEU 190 H 0.04 0.21 -0.91 -0.55 8.37 7.16 3df3D1 LEU 190 HA 0.15 0.10 0.73 -0.75 4.35 4.57 3df3D1 LEU 190 HB2 -0.16 0.14 -0.40 -0.04 1.64 1.18 3df3D1 LEU 190 HB3 -0.05 -0.09 -0.09 -0.04 1.64 1.37 3df3D1 LEU 190 HG -0.17 -0.00 -0.01 -0.04 1.64 1.42 3df3D1 LEU 190 HD13 -0.22 0.01 -0.15 -0.04 0.93 0.52 3df3D1 LEU 190 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 3df3D1 SER 191 H 0.02 0.58 0.36 -0.55 8.46 8.88 3df3D1 SER 191 HA 0.03 -0.05 0.37 -0.75 4.49 4.09 3df3D1 SER 191 HB2 0.02 -0.10 0.21 -0.04 3.95 4.04 3df3D1 SER 191 HB3 0.01 -0.12 0.10 -0.04 3.93 3.87 3df3D1 ALA 192 H 0.03 0.21 0.26 -0.55 8.40 8.36 3df3D1 ALA 192 HA 0.04 0.10 0.32 -0.75 4.34 4.05 3df3D1 ALA 192 HB3 0.08 0.08 0.10 -0.04 1.41 1.63 3df3D1 ASP 193 H 0.05 0.23 0.08 -0.55 8.40 8.20 3df3D1 ASP 193 HA 0.02 0.12 0.49 -0.75 4.63 4.51 3df3D1 ASP 193 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 3df3D1 ASP 193 HB3 0.01 0.02 0.20 -0.04 2.70 2.90 3df3D1 ILE 194 H 0.04 0.18 -1.14 -0.55 8.25 6.78 3df3D1 ILE 194 HA 0.03 0.17 0.78 -0.75 4.18 4.41 3df3D1 ILE 194 HB 0.05 0.07 -0.10 -0.04 1.89 1.87 3df3D1 ILE 194 HG12 0.04 -0.19 -0.46 -0.04 1.49 0.84 3df3D1 ILE 194 HG13 0.03 0.05 -0.18 -0.04 1.21 1.07 3df3D1 ILE 194 HG23 0.05 -0.01 -0.02 -0.04 0.93 0.90 3df3D1 ILE 194 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 3df3D1 ASN 195 H 0.04 0.28 0.06 -0.55 8.53 8.36 3df3D1 ASN 195 HA 0.07 0.12 0.73 -0.75 4.76 4.93 3df3D1 ASN 195 HB2 0.07 0.10 0.14 -0.04 2.88 3.15 3df3D1 ASN 195 HB3 0.18 -0.10 0.13 -0.04 2.79 2.95 3df3D1 ASN 195 HD21 0.06 0.02 -0.03 -0.04 7.03 7.04 3df3D1 ASN 195 HD22 0.09 0.03 -0.01 -0.04 7.74 7.81 3df3D1 GLU 196 H 0.08 0.33 0.02 -0.55 8.60 8.48 3df3D1 GLU 196 HA 0.06 0.15 0.39 -0.75 4.29 4.14 3df3D1 GLU 196 HB2 0.07 0.05 -0.03 -0.04 2.09 2.13 3df3D1 GLU 196 HB3 0.05 0.11 0.02 -0.04 1.99 2.12 3df3D1 GLU 196 HG2 0.05 0.04 0.13 -0.04 2.34 2.52 3df3D1 GLU 196 HG3 0.08 -0.07 0.01 -0.04 2.34 2.32 3df3D1 HIS 197 H 0.24 0.14 -0.02 -0.55 8.41 8.23 3df3D1 HIS 197 HA 0.03 0.03 0.26 -0.75 4.63 4.19 3df3D1 HIS 197 HB2 0.02 0.06 0.04 -0.04 3.26 3.33 3df3D1 HIS 197 HB3 0.01 -0.01 0.09 -0.04 3.20 3.25 3df3D1 HIS 197 HD2 0.01 0.03 -0.10 -0.04 6.97 6.87 3df3D1 HIS 197 HE1 0.00 0.04 -0.07 -0.04 7.75 7.68 3df3D1 LEU 198 H -0.04 0.16 -0.80 -0.55 8.37 7.14 3df3D1 LEU 198 HA -0.43 0.04 0.35 -0.75 4.35 3.56 3df3D1 LEU 198 HB2 -0.08 0.25 0.08 -0.04 1.64 1.85 3df3D1 LEU 198 HB3 -0.13 -0.04 -0.02 -0.04 1.64 1.40 3df3D1 LEU 198 HG -0.08 -0.07 -0.05 -0.04 1.64 1.40 3df3D1 LEU 198 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 3df3D1 LEU 198 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.59 3df3D1 ILE 199 H -0.05 0.55 -0.00 -0.55 8.25 8.20 3df3D1 ILE 199 HA -0.19 0.03 0.47 -0.75 4.18 3.74 3df3D1 ILE 199 HB -0.26 -0.01 -0.02 -0.04 1.89 1.56 3df3D1 ILE 199 HG12 0.08 -0.01 0.04 -0.04 1.49 1.55 3df3D1 ILE 199 HG13 0.02 0.32 0.19 -0.04 1.21 1.70 3df3D1 ILE 199 HG23 -0.05 0.03 -0.02 -0.04 0.93 0.85 3df3D1 ILE 199 HD13 0.08 0.01 -0.20 -0.04 0.88 0.74 3df3D1 VAL 200 H 0.03 0.26 -0.18 -0.55 8.24 7.79 3df3D1 VAL 200 HA 0.37 0.07 0.22 -0.75 4.13 4.04 3df3D1 VAL 200 HB 0.22 0.03 -0.02 -0.04 2.12 2.31 3df3D1 VAL 200 HG13 0.16 -0.01 -0.11 -0.04 0.97 0.96 3df3D1 VAL 200 HG23 0.07 0.06 -0.12 -0.04 0.95 0.92 3df3D1 GLU 201 H -0.05 0.16 -0.98 -0.55 8.60 7.18 3df3D1 GLU 201 HA 0.02 0.10 0.52 -0.75 4.29 4.18 3df3D1 GLU 201 HB2 -0.09 0.24 0.13 -0.04 2.09 2.33 3df3D1 GLU 201 HB3 -0.03 -0.08 -0.03 -0.04 1.99 1.80 3df3D1 GLU 201 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 3df3D1 GLU 201 HG3 -0.06 0.26 -0.02 -0.04 2.34 2.47 3df3D1 LEU 202 H -0.10 0.35 0.12 -0.55 8.37 8.19 3df3D1 LEU 202 HA 0.01 -0.03 0.40 -0.75 4.35 3.97 3df3D1 LEU 202 HB2 -0.10 -0.08 0.06 -0.04 1.64 1.48 3df3D1 LEU 202 HB3 -0.22 0.06 0.25 -0.04 1.64 1.69 3df3D1 LEU 202 HG -0.13 0.04 -0.33 -0.04 1.64 1.18 3df3D1 LEU 202 HD13 0.11 -0.03 -0.00 -0.04 0.93 0.97 3df3D1 LEU 202 HD23 -0.19 -0.02 -0.20 -0.04 0.89 0.44 3df3D1 TYR 203 H -0.15 0.73 -0.22 -0.55 8.29 8.10 3df3D1 TYR 203 HA -0.19 0.04 0.47 -0.75 4.56 4.12 3df3D1 TYR 203 HB2 -0.96 0.07 -0.01 -0.04 3.06 2.12 3df3D1 TYR 203 HB3 -0.96 -0.01 0.15 -0.04 2.98 2.11 3df3D1 TYR 203 HD2 -0.78 0.02 -0.12 -0.04 7.15 6.23 3df3D1 TYR 203 HE2 -0.32 0.01 -0.10 -0.04 6.85 6.39 3df3D1 SER 204 H 0.04 0.33 -0.97 -0.55 8.46 7.31 3df3D1 SER 204 HA 0.04 0.07 0.58 -0.75 4.49 4.43 3df3D1 SER 204 HB2 0.04 0.12 0.03 -0.04 3.95 4.10 3df3D1 SER 204 HB3 0.05 -0.11 0.15 -0.04 3.93 3.99 3df3D1 LYS 205 H 0.04 0.31 0.02 -0.55 8.42 8.25 3df3D1 LYS 205 HA 0.02 0.21 0.70 -0.75 4.32 4.50 3df3D1 LYS 205 HB2 0.04 0.05 0.02 -0.04 1.87 1.95 3df3D1 LYS 205 HB3 0.06 0.06 0.15 -0.04 1.79 2.01 3df3D1 LYS 205 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 3df3D1 LYS 205 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 3df3D1 LYS 205 HD2 0.08 -0.02 0.01 -0.04 1.69 1.71 3df3D1 LYS 205 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.67 3df3D1 LYS 205 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 3df3D1 LYS 205 HE3 -0.02 -0.12 0.01 -0.04 2.99 2.82